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@MOLECULE
AM01A
    6     5    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  FORM  0.0210
   2 C2       0.0000     0.0000     1.0907 C.2      1  FORM  0.6530
   3 O3       1.0078     0.0000     1.7289 O.2      1  FORM -0.5710
   4 N4      -1.2439     0.0002     1.6113 N.3      1  FORM -0.9280
   5 H5      -2.0525     0.0010     1.0352 H        1  FORM  0.3960
   6 H6      -1.3577     0.0008     2.6003 H        1  FORM  0.4280
@BOND
   1    1    2 1 
   2    2    4 am
   3    2    3 2 
   4    4    6 1 
   5    4    5 1 
@SUBSTRUCTURE
   1  FORM    1
@COMMENT
COMMENT FORMAMIDE
@MOLECULE
AM02B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.5130
   2 C2       0.0000     0.0000     1.1957 C.2      1  AM02  0.4660
   3 N3       1.0928     0.0000     1.9835 N.3      1  AM02 -0.4930
   4 C4       2.4459    -0.0097     1.4706 C.3      1  AM02  0.2320
   5 H5      -0.9262     0.0024     1.7724 H        1  AM02  0.0310
   6 H6       0.9536     0.0000     2.9682 H        1  AM02  0.2770
   7 H7       2.9743    -0.9015     1.7885 H        1  AM02  0.0000
   8 H8       2.3972     0.0047     0.3938 H        1  AM02  0.0000
   9 H9       2.9933     0.8619     1.8110 H        1  AM02  0.0000
@BOND
   1    1    2 2 
   2    2    3 am
   3    3    4 1 
   4    5    2 1 
   5    6    3 1 
   6    7    4 1 
   7    8    4 1 
   8    9    4 1 
@SUBSTRUCTURE
   1  AM02    1
@COMMENT
COMMENT N-METHYL FORMAMIDE, TRANS
@MOLECULE
AM04A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA  0.0120
   2 C2       0.0000     0.0000     1.5145 C.2      1  TNMA  0.7020
   3 O3       1.0207     0.0000     2.1470 O.2      1  TNMA -0.5940
   4 N4      -1.2170    -0.0161     2.1033 N.3      1  TNMA -0.7350
   5 C5      -1.3611    -0.1218     3.5387 C.3      1  TNMA  0.2680
   6 H6      -2.0262    -0.1065     1.5355 H        1  TNMA  0.3460
   7 H7      -0.9326     0.3517    -0.4260 H        1  TNMA  0.0000
   8 H8       0.8131     0.6226    -0.3469 H        1  TNMA  0.0000
   9 H9       0.1808    -1.0115    -0.3491 H        1  TNMA  0.0000
  10 H10     -0.7219     0.6002     4.0261 H        1  TNMA  0.0000
  11 H11     -2.3903     0.0846     3.8016 H        1  TNMA  0.0000
  12 H12     -1.0964    -1.1099     3.8995 H        1  TNMA  0.0000
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 2 
   6    2    4 am
   7    4    5 1 
   8    4    6 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
@SUBSTRUCTURE
   1  TNMA    1
@COMMENT
COMMENT TRANS-N-METHYL ACETAMIDE
@MOLECULE
AM13A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM13 -0.2815
   2 N1       0.0000     0.0000     1.4483 N.3      1  AM13 -0.3393
   3 C3       1.2017     0.0000     2.1291 C.2      1  AM13  0.7309
   4 C4       1.1631    -0.4667     3.5640 C.3      1  AM13 -0.5618
   5 O1      -0.9410    -0.8757     1.9589 O.3      1  AM13 -0.5878
   6 H1       0.2323    -0.9838    -0.3948 H        1  AM13  0.1759
   7 H2      -0.9809     0.2986    -0.3448 H        1  AM13  0.1709
   8 H3       0.7346     0.7099    -0.3420 H        1  AM13  0.2169
   9 O2       2.1981     0.3997     1.6033 O.2      1  AM13 -0.5816
  10 H6       2.1202    -0.2432     4.0116 H        1  AM13  0.2072
  11 H7       0.3724     0.0248     4.1177 H        1  AM13  0.1806
  12 H8       0.9784    -1.5332     3.6065 H        1  AM13  0.2070
  13 H9      -1.6616    -0.3345     2.2553 H        1  AM13  0.4626
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 am
   6    2    5 1 
   7    3    4 1 
   8    3    9 2 
   9    4   10 1 
  10    4   11 1 
  11    4   12 1 
  12    5   13 1 
@SUBSTRUCTURE
   1  AM13    1
@COMMENT
COMMENT N-OH,N-methylacetamide, ONC=O TRANS
@MOLECULE
AN02A
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  AN02  0.0000
   2 C2       0.0000     0.0000     1.0859 C.3      1  AN02 -0.2070
   3 C3       1.4404     0.0000     1.6693 C.2      1  AN02  0.9100
   4 O4       2.3577     0.0000     0.8449 O.2      1  AN02 -0.8520
   5 O5       1.4926     0.0000     2.9036 O.3      1  AN02 -0.8500
   6 H6      -0.5419    -0.8734     1.4447 H        1  AN02  0.0000
   7 H7      -0.5419     0.8734     1.4447 H        1  AN02  0.0000
@BOND
   1    1    2 1 
   2    2    7 1 
   3    2    6 1 
   4    2    3 1 
   5    3    5 1 
   6    3    4 2 
@SUBSTRUCTURE
   1  AN02    1
@COMMENT
COMMENT ACETATE ION
@MOLECULE
AR02A
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.6804     1.1305     0.0000 C.2      1  PYRI  0.6560
   2 C2      -0.7035     1.1900     0.0000 C.2      1  PYRI -0.7590
   3 C3      -0.7035    -1.1900     0.0000 C.2      1  PYRI -0.7590
   4 C4       0.6804    -1.1305     0.0000 C.2      1  PYRI  0.6560
   5 N5       1.3640     0.0000     0.0000 N.2      1  PYRI -0.8060
   6 C6      -1.4097     0.0000     0.0000 C.2      1  PYRI  0.4500
   7 H7       1.2621     2.0358     0.0000 H        1  PYRI  0.0090
   8 H8      -1.2067     2.1392     0.0000 H        1  PYRI  0.2410
   9 H9      -1.2067    -2.1392     0.0000 H        1  PYRI  0.2410
  10 H10      1.2621    -2.0358     0.0000 H        1  PYRI  0.0090
  11 H11     -2.4855     0.0000     0.0000 H        1  PYRI  0.0600
@BOND
   1    1    7 1 
   2    1    5 1 
   3    1    2 2 
   4    2    8 1 
   5    2    6 1 
   6    3    9 1 
   7    3    6 2 
   8    3    4 1 
   9    4   10 1 
  10    4    5 2 
  11    6   11 1 
@SUBSTRUCTURE
   1  PYRI    1
@COMMENT
COMMENT PYRIDINE
@MOLECULE
AR06A
   10    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     2.1052 H        1  PYRR  0.3290
   2 N2       0.0000     0.0000     1.1128 N.3      1  PYRR -0.2000
   3 C3       0.0000     1.1128     0.3260 C.2      1  PYRR -0.2290
   4 C4       0.0000     0.7133    -0.9717 C.2      1  PYRR -0.1940
   5 C5       0.0000    -1.1128     0.3260 C.2      1  PYRR -0.2290
   6 C6       0.0000    -0.7133    -0.9717 C.2      1  PYRR -0.1940
   7 H7       0.0000     2.0930     0.7550 H        1  PYRR  0.1960
   8 H8       0.0000     1.3564    -1.8283 H        1  PYRR  0.1640
   9 H9       0.0000    -2.0930     0.7550 H        1  PYRR  0.1960
  10 H10      0.0000    -1.3564    -1.8283 H        1  PYRR  0.1640
@BOND
   1    1    2 1 
   2    2    5 1 
   3    2    3 1 
   4    3    7 1 
   5    3    4 2 
   6    4    8 1 
   7    4    6 1 
   8    5    9 1 
   9    5    6 2 
  10    6   10 1 
@SUBSTRUCTURE
   1  PYRR    1
@COMMENT
COMMENT PYRROLE 
@MOLECULE
AR07A
    9     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  FURA -0.1640
   2 C2       0.0000     0.0000     1.3437 C.2      1  FURA -0.0630
   3 C3       1.2516     0.0000     1.8195 C.2      1  FURA -0.1910
   4 C4       2.1075     0.0000     0.6601 C.2      1  FURA -0.2020
   5 C5       1.2842     0.0000    -0.3959 C.2      1  FURA -0.0620
   6 H6      -0.9587     0.0000     1.8143 H        1  FURA  0.1750
   7 H7       1.5462     0.0000     2.8484 H        1  FURA  0.1640
   8 H8       3.1775     0.0000     0.6385 H        1  FURA  0.1680
   9 H9       1.4515     0.0000    -1.4507 H        1  FURA  0.1760
@BOND
   1    1    5 1 
   2    1    2 1 
   3    2    6 1 
   4    2    3 2 
   5    3    7 1 
   6    3    4 1 
   7    4    8 1 
   8    4    5 2 
   9    5    9 1 
@SUBSTRUCTURE
   1  FURA    1
@COMMENT
COMMENT FURAN
@MOLECULE
AR08A
    9     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  THIO  0.0560
   2 C2       0.0000     0.0000     1.7257 C.2      1  THIO -0.3470
   3 C3       1.7253     0.0000    -0.0387 C.2      1  THIO -0.3500
   4 C4       1.2487     0.0000     2.2259 C.2      1  THIO -0.0690
   5 C5       2.2533     0.0000     1.1985 C.2      1  THIO -0.0690
   6 H6      -0.9237     0.0000     2.2676 H        1  THIO  0.2560
   7 H7       2.2463     0.0000    -0.9742 H        1  THIO  0.2580
   8 H8       1.4692     0.0000     3.2765 H        1  THIO  0.1330
   9 H9       3.3086     0.0000     1.3954 H        1  THIO  0.1330
@BOND
   1    1    3 1 
   2    1    2 1 
   3    2    6 1 
   4    2    4 2 
   5    3    7 1 
   6    3    5 2 
   7    4    8 1 
   8    4    5 1 
   9    5    9 1 
@SUBSTRUCTURE
   1  THIO    1
@COMMENT
COMMENT THIOPHENE
@MOLECULE
AR09A
    9     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IMIZ -0.2050
   2 C2       0.0000     0.0000     1.3494 C.2      1  IMIZ  0.1930
   3 N3       1.1934     0.0000     1.8363 N.2      1  IMIZ -0.5440
   4 C4       2.0291     0.0000     0.7487 C.2      1  IMIZ  0.1800
   5 C5       1.3133     0.0000    -0.3963 C.2      1  IMIZ -0.3850
   6 H6      -0.7988     0.0000    -0.5902 H        1  IMIZ  0.3130
   7 H7      -0.9062     0.0000     1.9200 H        1  IMIZ  0.1160
   8 H8       3.0929     0.0000     0.8631 H        1  IMIZ  0.1010
   9 H9       1.6007     0.0000    -1.4254 H        1  IMIZ  0.2290
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
   7    4    8 1 
   8    4    5 2 
   9    5    9 1 
@SUBSTRUCTURE
   1  IMIZ    1
@COMMENT
COMMENT IMIDAZOLE
@MOLECULE
AR21A
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  PYRI  0.0120
   2 C2       0.0000     0.0000     1.3765 C.2      1  PYRI -0.2590
   3 C3       2.3700     0.0000     1.3289 C.2      1  PYRI -0.2620
   4 C4       2.3147    -0.0002    -0.0464 C.2      1  PYRI  0.0090
   5 N5       1.1437     0.0000    -0.6984 N.2      1  PYRI  0.3160
   6 C6       1.1993     0.0001     2.0666 C.2      1  PYRI -0.0550
   7 H7      -0.8817     0.0001    -0.6056 H        1  PYRI  0.1520
   8 H8      -0.9418     0.0002     1.8919 H        1  PYRI  0.1860
   9 H9       3.3318     0.0002     1.8060 H        1  PYRI  0.1870
  10 H10      3.1714    -0.0003    -0.6870 H        1  PYRI  0.1540
  11 H11      1.2209     0.0002     3.1399 H        1  PYRI  0.1510
  12 O1       1.1182     0.0000    -1.9733 O.3      1  PYRI -0.5910
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    7 1 
   4    2    6 1 
   5    2    8 1 
   6    3    4 1 
   7    3    6 2 
   8    3    9 1 
   9    4    5 2 
  10    4   10 1 
  11    5   12 1 
  12    6   11 1 
@SUBSTRUCTURE
   1  PYRI    1
@COMMENT
COMMENT PYRIDINE N-OXIDE
@MOLECULE
AR25A
   16    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  INDW  0.3249
   2 C2       0.0000     0.0000     1.4008 C.2      1  INDW -0.0353
   3 C3       1.3811     0.0000     1.8149 C.2      1  INDW -0.2722
   4 C4       2.1239     0.0001     0.6901 C.2      1  INDW  0.0668
   5 N5       1.3070     0.0006    -0.4129 N.3      1  INDW -0.8290
   6 C6      -1.2223     0.0000     2.0811 C.2      1  INDW -0.2000
   7 C7      -2.3904    -0.0004     1.3566 C.2      1  INDW -0.2231
   8 C8      -2.3673    -0.0009    -0.0475 C.2      1  INDW -0.2107
   9 C9      -1.1807    -0.0006    -0.7418 C.2      1  INDW -0.2181
  10 H10      1.7543     0.0001     2.8186 H        1  INDW  0.2045
  11 H11      3.1882     0.0000     0.5739 H        1  INDW  0.2155
  12 H12      1.6162    -0.0005    -1.3558 H        1  INDW  0.3906
  13 H13     -1.2466     0.0003     3.1567 H        1  INDW  0.2016
  14 H14     -3.3373    -0.0004     1.8664 H        1  INDW  0.1919
  15 H15     -3.2966    -0.0013    -0.5889 H        1  INDW  0.1944
  16 H16     -1.1655    -0.0006    -1.8177 H        1  INDW  0.1981
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 2 
   4    4    5 1 
   5    5    1 1 
   6    2    6 1 
   7    6    7 2 
   8    7    8 1 
   9    8    9 2 
  10    9    1 1 
  11   10    3 1 
  12   11    4 1 
  13   12    5 1 
  14   13    6 1 
  15   14    7 1 
  16   15    8 1 
  17   16    9 1 
@SUBSTRUCTURE
   1  INDW    1
@COMMENT
COMMENT INDOLE
@MOLECULE
CA02A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHI -0.5665
   2 C2       0.0000     0.0000     1.5019 C.2      1  ETHI  0.7390
   3 O3       1.2365     0.0000     1.9976 O.3      1  ETHI -0.7139
   4 O4      -0.9628     0.0000     2.1962 O.2      1  ETHI -0.5549
   5 H5       0.5256     0.8750    -0.3645 H        1  ETHI  0.2085
   6 H6       0.5256    -0.8750    -0.3646 H        1  ETHI  0.2086
   7 H7      -1.0170     0.0000    -0.3618 H        1  ETHI  0.2117
   8 H8       1.1744     0.0000     2.9479 H        1  ETHI  0.4676
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    3 1 
@SUBSTRUCTURE
   1  ETHI    1
@COMMENT
COMMENT CIS-ETHANOIC ACID
@MOLECULE
CA08A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  CA08 -0.5390
   2 C2       0.0000     0.0000     1.3045 C.2      1  CA08  0.6240
   3 C3       1.4032     0.0000     1.9292 C.2      1  CA08  0.6220
   4 O4       1.4032     0.0000     3.2337 O.3      1  CA08 -0.5380
   5 O5       2.3668     0.0000     1.2423 O.2      1  CA08 -0.4990
   6 O6      -0.9636     0.0000     1.9914 O.2      1  CA08 -0.4990
   7 H7       0.8977     0.0000    -0.3267 H        1  CA08  0.4150
   8 H8       0.5056     0.0000     3.5604 H        1  CA08  0.4140
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 1 
   4    2    6 2 
   5    3    4 1 
   6    3    5 2 
   7    4    8 1 
@SUBSTRUCTURE
   1  CA08    1
@COMMENT
COMMENT OXALIC ACID
@MOLECULE
CA08B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  CA08 -0.6650
   2 C2       0.0000     0.0000     1.3151 C.2      1  CA08  0.6917
   3 C3       1.4293     0.0000     1.8670 C.2      1  CA08  0.6917
   4 O4       1.4402    -0.2716     3.1537 O.3      1  CA08 -0.6649
   5 O5       2.3820     0.2273     1.2083 O.2      1  CA08 -0.5045
   6 O6      -0.9621     0.0097     1.9986 O.2      1  CA08 -0.5045
   7 H7      -0.9032     0.0137    -0.3032 H        1  CA08  0.4778
   8 H8       2.3420    -0.2490     3.4604 H        1  CA08  0.4778
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 1 
   4    2    6 2 
   5    3    4 1 
   6    3    5 2 
   7    4    8 1 
@SUBSTRUCTURE
   1  CA08    1
@COMMENT
COMMENT cis,cis-OXALIC ACID
@MOLECULE
CE01A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEFR  0.5563
   2 O2       0.0000     0.0000     1.3165 O.3      1  MEFR -0.6031
   3 C3       1.2662     0.0000     1.9574 C.3      1  MEFR -0.1810
   4 O4       0.9608    -0.0001    -0.6910 O.2      1  MEFR -0.5311
   5 H5      -1.0186    -0.0001    -0.3726 H        1  MEFR  0.1900
   6 H6       1.8280    -0.8810     1.6825 H        1  MEFR  0.1891
   7 H7       1.8266     0.8822     1.6838 H        1  MEFR  0.1892
   8 H8       1.0605    -0.0009     3.0159 H        1  MEFR  0.1908
@BOND
   1    1    2 1 
   2    2    3 1 
   3    1    4 2 
   4    5    1 1 
   5    6    3 1 
   6    7    3 1 
   7    8    3 1 
@SUBSTRUCTURE
   1  MEFR    1
@COMMENT
COMMENT CIS-METHYL FORMATE
@MOLECULE
CO01A
    4     3    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  FORM  0.4540
   2 O2       0.0000     0.0000     1.1843 O.2      1  FORM -0.4640
   3 H3       0.9242     0.0000    -0.5811 H        1  FORM  0.0040
   4 H4      -0.9241     0.0001    -0.5811 H        1  FORM  0.0040
@BOND
   1    1    4 1 
   2    1    3 1 
   3    1    2 2 
@SUBSTRUCTURE
   1  FORM    1
@COMMENT
COMMENT FORMALDEHYDE
@MOLECULE
CO04A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ACET  0.0160
   2 C2       0.0000     0.0000     1.5139 C.2      1  ACET  0.4960
   3 C3       1.3533     0.0000     2.1924 C.3      1  ACET  0.0150
   4 O4      -1.0144     0.0000     2.1400 O.2      1  ACET -0.5290
   5 H5       0.5211    -0.8751    -0.3777 H        1  ACET  0.0000
   6 H6      -1.0173     0.0011    -0.3657 H        1  ACET  0.0000
   7 H7       0.5230     0.8738    -0.3779 H        1  ACET  0.0000
   8 H8       1.9241     0.8756     1.8967 H        1  ACET  0.0000
   9 H9       1.2242    -0.0019     3.2657 H        1  ACET  0.0000
  10 H10      1.9260    -0.8733     1.8936 H        1  ACET  0.0000
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    4 2 
   6    2    3 1 
   7    3   10 1 
   8    3    9 1 
   9    3    8 1 
@SUBSTRUCTURE
   1  ACET    1
@COMMENT
COMMENT ACETONE
@MOLECULE
HL01A
    5     4    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.7552     0.0618    -0.0007 C.3      1  CH3F  0.3030
   2 F2      -0.6022    -0.0571    -0.0727 F        1  CH3F -0.3030
   3 H3       1.1421     0.3003    -0.9824 H        1  CH3F  0.0000
   4 H4       1.1748    -0.8746     0.3419 H        1  CH3F  0.0000
   5 H5       1.0049     0.8523     0.6944 H        1  CH3F  0.0000
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
@SUBSTRUCTURE
   1  CH3F    1
@COMMENT
COMMENT FLUOROMETHANE
@MOLECULE
HL10A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL10  0.0060
   2 C2       0.0000     0.0000     1.5296 C.3      1  HL10  0.0350
   3 C3       1.4181     0.0000     2.0783 C.3      1  HL10  0.2320
   4 CL1      1.4365     0.0000     3.8763 CL       1  HL10 -0.2750
   5 H1       0.5017     0.8779    -0.3962 H        1  HL10  0.0000
   6 H2       0.5016    -0.8779    -0.3962 H        1  HL10  0.0000
   7 H3      -1.0153     0.0000    -0.3813 H        1  HL10  0.0000
   8 H4      -0.5265     0.8719     1.9025 H        1  HL10  0.0000
   9 H5      -0.5265    -0.8719     1.9026 H        1  HL10  0.0000
  10 H6       1.9648    -0.8782     1.7695 H        1  HL10  0.0000
  11 H7       1.9648     0.8782     1.7695 H        1  HL10  0.0000
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  HL10    1
@COMMENT
COMMENT CHLOROETHANE, ANTI
@MOLECULE
IM01B
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM01 -0.9100
   2 C2       0.0000     0.0000     1.3706 C.2      1  IM01  0.5250
   3 N3       1.0568     0.0000     2.0475 N.2      1  IM01 -0.7890
   4 H4       0.8578    -0.0631     3.0276 H        1  IM01  0.3380
   5 H5       0.8805     0.2208    -0.4144 H        1  IM01  0.4080
   6 H6      -0.7821     0.4181    -0.4522 H        1  IM01  0.3770
   7 H7      -0.9974    -0.0394     1.7928 H        1  IM01  0.0500
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
@SUBSTRUCTURE
   1  IM01    1
@COMMENT
COMMENT FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED
@MOLECULE
IM03A
    5     4    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     1.0062 N.2      1  IM03 -0.7400
   2 C2       1.1634     0.0000     1.4646 C.2      1  IM03  0.2790
   3 H3       0.0000     0.0000     0.0000 H        1  IM03  0.3890
   4 H4       2.0641     0.0000     0.8614 H        1  IM03  0.0140
   5 H5       1.3090     0.0000     2.5342 H        1  IM03  0.0570
@BOND
   1    1    3 1 
   2    1    2 2 
   3    2    5 1 
   4    2    4 1 
@SUBSTRUCTURE
   1  IM03    1
@COMMENT
COMMENT FORMALDEHYDEIMINE
@MOLECULE
IM05A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM05 -1.0400
   2 C2       0.0000     0.0000     1.3872 C.2      1  IM05  0.9930
   3 N3       1.0013     0.0000     2.1516 N.2      1  IM05 -0.9670
   4 N4      -1.2829    -0.0093     1.9071 N.3      1  IM05 -1.0450
   5 H5       0.8829     0.1979    -0.4182 H        1  IM05  0.3960
   6 H6      -0.7384     0.5300    -0.4124 H        1  IM05  0.4270
   7 H7       1.8622     0.1043     1.6482 H        1  IM05  0.3850
   8 H8      -1.2751    -0.1589     2.8937 H        1  IM05  0.4310
   9 H9      -1.9118    -0.6263     1.4371 H        1  IM05  0.4190
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    4 am
   5    2    3 2 
   6    3    7 1 
   7    4    9 1 
   8    4    8 1 
@SUBSTRUCTURE
   1  IM05    1
@COMMENT
COMMENT GUANIDINE, N-PUCKERED
@MOLECULE
NC02A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC02  0.3640
   2 N2       0.0000     0.0000     1.5074 N.3      1  NC02 -0.1830
   3 H3       1.0244     0.0000    -0.3357 H        1  NC02  0.0000
   4 H4      -0.5122    -0.8872    -0.3357 H        1  NC02  0.0000
   5 H5      -0.5122     0.8872    -0.3357 H        1  NC02  0.0000
   6 H6       0.4703     0.8145     1.8795 H        1  NC02  0.2730
   7 H7      -0.9405     0.0000     1.8795 H        1  NC02  0.2730
   8 H8       0.4703    -0.8145     1.8795 H        1  NC02  0.2730
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    6 1 
@SUBSTRUCTURE
   1  NC02    1
@COMMENT
COMMENT N-METHYLAMINE CATION
@MOLECULE
NC06A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NC06  1.1770
   2 N2       0.0000     0.0000     1.3216 N.2      1  NC06 -1.0590
   3 N3       1.1445     0.0000    -0.6608 N.3      1  NC06 -1.0650
   4 N4      -1.1445     0.0000    -0.6608 N.3      1  NC06 -1.0650
   5 H5       0.8487     0.0000     1.8440 H        1  NC06  0.5000
   6 H6      -0.8487     0.0000     1.8440 H        1  NC06  0.5000
   7 H7       2.0212     0.0000    -0.1870 H        1  NC06  0.5020
   8 H8       1.1726     0.0000    -1.6569 H        1  NC06  0.5020
   9 H9      -2.0212     0.0000    -0.1870 H        1  NC06  0.5020
  10 H10     -1.1726     0.0000    -1.6569 H        1  NC06  0.5020
@BOND
   1    1    4 am
   2    1    3 am
   3    1    2 2 
   4    2    6 1 
   5    2    5 1 
   6    3    8 1 
   7    3    7 1 
   8    4   10 1 
   9    4    9 1 
@SUBSTRUCTURE
   1  NC06    1
@COMMENT
COMMENT GUANIDINE CATION
@MOLECULE
NC08A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.2      1  NC08 -0.8890
   2 C2       0.0000     0.0000     1.2991 C.2      1  NC08  0.6840
   3 N3       1.0616     0.0000     2.0480 N.3      1  NC08 -0.8920
   4 H4      -0.8621     0.0000    -0.5044 H        1  NC08  0.4690
   5 H5       0.8397     0.0000    -0.5438 H        1  NC08  0.4970
   6 H6      -0.9535     0.0000     1.7934 H        1  NC08  0.1600
   7 H7       1.9900     0.0000     1.6753 H        1  NC08  0.4990
   8 H8       0.9768     0.0000     3.0433 H        1  NC08  0.4700
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 2 
   4    2    6 1 
   5    2    3 am
   6    3    8 1 
   7    3    7 1 
@SUBSTRUCTURE
   1  NC08    1
@COMMENT
COMMENT FORMAMIDINE CATION
@MOLECULE
NC12A
   10    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -1.0620     0.0000     1.8414 N.3      1  IMID -0.1520
   2 C2       0.0000     0.0000     1.0693 C.2      1  IMID  0.0620
   3 N3       1.0620     0.0000     1.8414 N.2      1  IMID -0.1520
   4 C4       0.6700     0.0000     3.1661 C.2      1  IMID -0.1410
   5 C5      -0.6700     0.0000     3.1661 C.2      1  IMID -0.1410
   6 H6      -2.0057     0.0000     1.5116 H        1  IMID  0.3780
   7 H7      -1.3748     0.0000     3.9679 H        1  IMID  0.2610
   8 H8       1.3748     0.0000     3.9679 H        1  IMID  0.2610
   9 H9       2.0057     0.0000     1.5116 H        1  IMID  0.3780
  10 H10      0.0000     0.0000     0.0000 H        1  IMID  0.2440
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2   10 1 
   5    2    3 2 
   6    3    9 1 
   7    3    4 1 
   8    4    8 1 
   9    4    5 2 
  10    5    7 1 
@SUBSTRUCTURE
   1  IMID    1
@COMMENT
COMMENT IMIDAZOLE CATION
@MOLECULE
NC13A
    6     5    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.2      1  NC13 -0.5380
   2 C2       0.0000     0.0000     1.2634 C.2      1  NC13  0.2570
   3 H3       0.8539     0.0000    -0.5311 H        1  NC13  0.4390
   4 H4       0.9323     0.0000     1.7978 H        1  NC13  0.2000
   5 H5      -0.9323     0.0000     1.7978 H        1  NC13  0.2000
   6 H6      -0.8539     0.0000    -0.5311 H        1  NC13  0.4390
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    6 1 
   4    2    4 1 
   5    2    5 1 
@SUBSTRUCTURE
   1  NC13    1
@COMMENT
COMMENT FORMALDEHYDEIMINE CATION
@MOLECULE
NH01A
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  METH  0.2250
   2 N2       0.0000     0.0000     1.4533 N.3      1  METH -0.9010
   3 H3       0.9905     0.0000    -0.4573 H        1  METH  0.0000
   4 H4      -0.5326    -0.8739    -0.3573 H        1  METH  0.0000
   5 H5      -0.5330     0.8739    -0.3566 H        1  METH  0.0000
   6 H6       0.4804    -0.8045     1.8066 H        1  METH  0.3370
   7 H7       0.4811     0.8040     1.8067 H        1  METH  0.3370
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    7 1 
   6    2    6 1 
@SUBSTRUCTURE
   1  METH    1
@COMMENT
COMMENT METHYLAMINE
@MOLECULE
NH10A
    4     3    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  NH3 -1.0980
   2 H2       0.0000     0.0000     1.0025 H        1  NH3  0.3660
   3 H3       0.9579     0.0000    -0.2957 H        1  NH3  0.3660
   4 H4      -0.4003    -0.8703    -0.2957 H        1  NH3  0.3650
@BOND
   1    1    4 1 
   2    1    3 1 
   3    1    2 1 
@SUBSTRUCTURE
   1  NH3    1
@COMMENT
COMMENT AMMONIA
@MOLECULE
NH13A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  VINL -0.8840
   2 C2       0.0000     0.0000     1.3933 C.2      1  VINL  0.2680
   3 C3       1.0603     0.0000     2.1825 C.2      1  VINL -0.7600
   4 H4      -0.7464    -0.5213    -0.4081 H        1  VINL  0.3660
   5 H5       0.8749    -0.2550    -0.4084 H        1  VINL  0.3860
   6 H6      -0.9875     0.0566     1.8185 H        1  VINL  0.1260
   7 H7       0.9479     0.0738     3.2473 H        1  VINL  0.2210
   8 H8       2.0635    -0.0484     1.7943 H        1  VINL  0.2750
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 1 
   4    2    6 1 
   5    2    3 2 
   6    3    8 1 
   7    3    7 1 
@SUBSTRUCTURE
   1  VINL    1
@COMMENT
COMMENT VINYLAMINE
@MOLECULE
NH14A
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  ANIL  0.4960
   2 C2       0.0000     0.0000     1.3925 C.2      1  ANIL -0.3660
   3 C3       1.1934     0.0000     2.0923 C.2      1  ANIL -0.0700
   4 C4       2.4081     0.0001     1.4259 C.2      1  ANIL -0.2460
   5 C5       2.4084     0.0025     0.0404 C.2      1  ANIL -0.0450
   6 C6       1.2210    -0.0021    -0.6696 C.2      1  ANIL -0.3930
   7 N7      -1.2016     0.0495    -0.7115 N.3      1  ANIL -0.9070
   8 H8      -0.9362     0.0066     1.9241 H        1  ANIL  0.1840
   9 H9       1.1707     0.0007     3.1680 H        1  ANIL  0.1400
  10 H10      3.3330     0.0011     1.9735 H        1  ANIL  0.1490
  11 H11      3.3407     0.0036    -0.4967 H        1  ANIL  0.1330
  12 H12      1.2370     0.0063    -1.7460 H        1  ANIL  0.1920
  13 H13     -1.9837    -0.3289    -0.2215 H        1  ANIL  0.3650
  14 H14     -1.1479    -0.3283    -1.6330 H        1  ANIL  0.3670
@BOND
   1    1    7 1 
   2    1    6 2 
   3    1    2 1 
   4    2    8 1 
   5    2    3 2 
   6    3    9 1 
   7    3    4 1 
   8    4   10 1 
   9    4    5 2 
  10    5   11 1 
  11    5    6 1 
  12    6   12 1 
  13    7   14 1 
  14    7   13 1 
@SUBSTRUCTURE
   1  ANIL    1
@COMMENT
COMMENT ANILINE, N-PUCKERED
@MOLECULE
NH20A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH20  0.0820
   2 N1       0.0000     0.0000     1.4700 N.3      1  NH20  0.5280
   3 C3       1.3691     0.0000     2.0321 C.3      1  NH20  0.0290
   4 C4       1.3281    -0.0861     3.5470 C.3      1  NH20  0.0360
   5 O1      -0.7128     1.0662     1.9277 O.3      1  NH20 -0.7120
   6 H2      -0.4482    -0.8536     1.7725 H        1  NH20  0.0340
   7 H1       0.5281    -0.8610    -0.3952 H        1  NH20  0.0000
   8 H3      -1.0304    -0.0030    -0.3181 H        1  NH20  0.0000
   9 H4       0.4681     0.9173    -0.3213 H        1  NH20  0.0000
  10 H5       1.9258    -0.8280     1.6025 H        1  NH20  0.0000
  11 H6       1.8122     0.9307     1.7085 H        1  NH20  0.0000
  12 H7       2.3364    -0.0412     3.9445 H        1  NH20  0.0000
  13 H8       0.7464     0.7324     3.9425 H        1  NH20  0.0000
  14 H9       0.8841    -1.0221     3.8759 H        1  NH20  0.0000
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    5 1 
   7    2    6 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4   12 1 
  12    4   13 1 
  13    4   14 1 
@SUBSTRUCTURE
   1  NH20    1
@COMMENT
COMMENT METHYLETHYLAMINE OXIDE, CNCC ANTI
@MOLECULE
NH21A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH21  0.2210
   2 N1       0.0000     0.0000     1.4475 N.3      1  NH21 -0.4160
   3 C3       1.3427     0.0000     2.0030 C.3      1  NH21  0.2480
   4 C4       1.3307     0.1241     3.5190 C.3      1  NH21 -0.0120
   5 O1      -0.6100    -1.2040     1.8434 O.3      1  NH21 -0.4690
   6 H1       0.5352    -0.8539    -0.4130 H        1  NH21  0.0000
   7 H2      -1.0223    -0.0269    -0.3528 H        1  NH21  0.0000
   8 H3       0.4632     0.9147    -0.3505 H        1  NH21  0.0000
   9 H4       1.8790    -0.9000     1.7010 H        1  NH21  0.0000
  10 H5       1.8584     0.8514     1.5713 H        1  NH21  0.0000
  11 H6       2.3459     0.1747     3.9005 H        1  NH21  0.0000
  12 H7       0.8066     1.0241     3.8234 H        1  NH21  0.0000
  13 H8       0.8442    -0.7298     3.9742 H        1  NH21  0.0000
  14 H9      -1.3772    -0.9353     2.3292 H        1  NH21  0.4280
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 1 
   7    3   10 1 
   8    3    9 1 
   9    3    4 1 
  10    4   13 1 
  11    4   12 1 
  12    4   11 1 
  13    5   14 1 
@SUBSTRUCTURE
   1  NH21    1
@COMMENT
COMMENT METHYLETHYLHYDROXYLAMINE, CNCC ANTI
@MOLECULE
OH01A
    6     5    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  METH  0.2450
   2 O2       0.0000     0.0000     1.3996 O.3      1  METH -0.6220
   3 H3       1.0328     0.0000    -0.3193 H        1  METH  0.0000
   4 H4      -0.4853    -0.8836    -0.4080 H        1  METH  0.0000
   5 H5      -0.4852     0.8835    -0.4081 H        1  METH  0.0000
   6 H6      -0.8923     0.0035     1.7146 H        1  METH  0.3760
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    6 1 
@SUBSTRUCTURE
   1  METH    1
@COMMENT
COMMENT METHANOL
@MOLECULE
OH08A
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  PHEN  0.4950
   2 C2       1.3855     0.0000     0.0000 C.2      1  PHEN -0.3970
   3 C3      -0.6967     1.2011     0.0000 C.2      1  PHEN -0.3330
   4 O4      -0.7251    -1.1405     0.0000 O.3      1  PHEN -0.6480
   5 C5       2.0725     1.2048     0.0000 C.2      1  PHEN -0.0640
   6 H6       1.9260    -0.9321     0.0000 H        1  PHEN  0.1730
   7 C7       0.0005     2.3934     0.0000 C.2      1  PHEN -0.0690
   8 H8      -1.7709     1.1789     0.0000 H        1  PHEN  0.1950
   9 H9      -0.1629    -1.8970     0.0000 H        1  PHEN  0.4470
  10 C10      1.3888     2.4064     0.0000 C.2      1  PHEN -0.2420
  11 H11      3.1484     1.1961     0.0000 H        1  PHEN  0.1480
  12 H12     -0.5443     3.3212     0.0000 H        1  PHEN  0.1410
  13 H13      1.9247     3.3382     0.0000 H        1  PHEN  0.1530
@BOND
   1    1    4 1 
   2    1    3 2 
   3    1    2 1 
   4    2    6 1 
   5    2    5 2 
   6    3    8 1 
   7    3    7 1 
   8    4    9 1 
   9    5   11 1 
  10    5   10 1 
  11    7   12 1 
  12    7   10 2 
  13   10   13 1 
@SUBSTRUCTURE
   1  PHEN    1
@COMMENT
COMMENT PHENOL
@MOLECULE
OH09A
    3     2    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  H2O -0.8687
   2 H2       0.0000     0.0000     0.9473 H        1  H2O  0.4344
   3 H3       0.9129     0.0000    -0.2532 H        1  H2O  0.4344
@BOND
   1    1    3 1 
   2    1    2 1 
@SUBSTRUCTURE
   1  H2O    1
@COMMENT
COMMENT WATER
@MOLECULE
OH10A
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  VINL -0.6810
   2 C2       0.0000     0.0000     1.3149 C.2      1  VINL  0.2290
   3 O3       1.1394     0.0000     2.0461 O.3      1  VINL -0.5750
   4 H4      -0.9284     0.0002    -0.5378 H        1  VINL  0.2160
   5 H5       0.9168     0.0012    -0.5599 H        1  VINL  0.2780
   6 H6      -0.9161    -0.0012     1.8812 H        1  VINL  0.0990
   7 H7       0.9429     0.0007     2.9704 H        1  VINL  0.4330
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 2 
   4    2    6 1 
   5    2    3 1 
   6    3    7 1 
@SUBSTRUCTURE
   1  VINL    1
@COMMENT
COMMENT trans-VINYL ALCOHOL
@MOLECULE
OR02B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEOX -0.5740
   2 C2       0.0000     0.0000     1.3156 C.2      1  MEOX  0.1190
   3 O3       1.1330     0.0000     2.0470 O.3      1  MEOX -0.3370
   4 C4       1.0124     0.4436     3.3689 C.3      1  MEOX  0.2550
   5 H5      -0.9273    -0.0426    -0.5383 H        1  MEOX  0.2010
   6 H6       0.9163     0.0281    -0.5598 H        1  MEOX  0.2230
   7 H7      -0.9151    -0.0269     1.8856 H        1  MEOX  0.1120
   8 H8       0.7220     1.4890     3.4096 H        1  MEOX  0.0000
   9 H9       0.2851    -0.1484     3.9177 H        1  MEOX  0.0000
  10 H10      1.9815     0.3268     3.8307 H        1  MEOX  0.0000
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    4 1 
   8    9    4 1 
   9   10    4 1 
@SUBSTRUCTURE
   1  MEOX    1
@COMMENT
COMMENT SKEW-METHYL VINYL ETHER
@MOLECULE
OR06A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  DIME  0.0000
   2 C2       0.0000     0.0000     1.0889 C.3      1  DIME  0.2130
   3 H3       1.0231     0.0000     1.4388 H        1  DIME  0.0000
   4 H4      -0.4901    -0.9097     1.4325 H        1  DIME  0.0000
   5 O5      -0.6198     1.1365     1.5986 O.3      1  DIME -0.4280
   6 C6      -1.9535     1.2643     1.2243 C.3      1  DIME  0.2140
   7 H7      -2.0596     1.3328     0.1427 H        1  DIME  0.0000
   8 H8      -2.5489     0.4229     1.5754 H        1  DIME  0.0000
   9 H9      -2.3340     2.1725     1.6710 H        1  DIME  0.0000
@BOND
   1    1    2 1 
   2    2    5 1 
   3    2    4 1 
   4    2    3 1 
   5    5    6 1 
   6    6    9 1 
   7    6    8 1 
   8    6    7 1 
@SUBSTRUCTURE
   1  DIME    1
@COMMENT
COMMENT DIMETHYL ETHER
@MOLECULE
SR01A
    3     2    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  RS01 -0.3430
   2 H2       0.0000     0.0000     1.3264 H        1  RS01  0.1710
   3 H3       1.3225     0.0000    -0.1011 H        1  RS01  0.1720
@BOND
   1    1    2 1 
   2    1    3 1 
@SUBSTRUCTURE
   1  RS01    1
@COMMENT
COMMENT HYDROGEN SULFIDE
@MOLECULE
SR03A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR03 -0.3370
   2 C2       0.0000     0.0000     1.8086 C.3      1  SR03  0.1670
   3 C3       1.7810     0.0000    -0.3147 C.3      1  SR03  0.1680
   4 H4      -1.0322     0.0000     2.1337 H        1  SR03  0.0000
   5 H5       0.4876     0.8844     2.1995 H        1  SR03  0.0000
   6 H6       0.4876    -0.8844     2.1995 H        1  SR03  0.0000
   7 H7       1.9216     0.0000    -1.3877 H        1  SR03  0.0000
   8 H8       2.2508    -0.8844     0.0975 H        1  SR03  0.0000
   9 H9       2.2508     0.8844     0.0975 H        1  SR03  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    2    4 1 
   4    2    5 1 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    3    9 1 
@SUBSTRUCTURE
   1  SR03    1
@COMMENT
COMMENT DIMETHYL SULFIDE
@MOLECULE
SR06A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0021     1.0339    -0.4840 S.3      1  MESS -0.1950
   2 S2      -0.0021    -1.0339    -0.4840 S.3      1  MESS -0.1950
   3 C3       1.2370     1.4288     0.7971 C.3      1  MESS  0.1950
   4 C4      -1.2370    -1.4288     0.7971 C.3      1  MESS  0.1950
   5 H5      -1.3272    -2.5083     0.8138 H        1  MESS  0.0000
   6 H6      -2.1932    -0.9922     0.5484 H        1  MESS  0.0000
   7 H7      -0.9142    -1.0859     1.7700 H        1  MESS  0.0000
   8 H8       1.3272     2.5083     0.8138 H        1  MESS  0.0000
   9 H9       2.1932     0.9922     0.5484 H        1  MESS  0.0000
  10 H10      0.9142     1.0859     1.7700 H        1  MESS  0.0000
@BOND
   1    1    3 1 
   2    1    2 1 
   3    2    4 1 
   4    3    8 1 
   5    3    9 1 
   6    3   10 1 
   7    4    5 1 
   8    4    6 1 
   9    4    7 1 
@SUBSTRUCTURE
   1  MESS    1
@COMMENT
COMMENT METHYL DISULFIDE
@MOLECULE
SR07A
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  SR07 -0.1710
   2 C2       0.0000     0.0000     1.3888 C.2      1  SR07  0.2830
   3 C3       1.2068     0.0000    -0.6871 C.2      1  SR07  0.2460
   4 S1      -1.5487    -0.0662    -0.9004 S.3      1  SR07 -0.2490
   5 C5       1.1984     0.0181     2.0839 C.2      1  SR07 -0.4200
   6 H6      -0.9334    -0.0150     1.9201 H        1  SR07  0.0010
   7 C7       2.4039     0.0181     0.0103 C.2      1  SR07 -0.3940
   8 H8       1.2068    -0.0152    -1.7611 H        1  SR07  0.0150
   9 H9      -1.7536     1.2407    -1.0199 H        1  SR07  0.1620
  10 C10      2.4008     0.0286     1.3957 C.2      1  SR07 -0.0390
  11 H11      1.1911     0.0208     3.1591 H        1  SR07  0.2070
  12 H12      3.3347     0.0152    -0.5279 H        1  SR07  0.2010
  13 H13      3.3303     0.0448     1.9361 H        1  SR07  0.1550
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1    4 1 
   4    2    5 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    7   10 2 
  12    7   12 1 
  13   10   13 1 
@SUBSTRUCTURE
   1  SR07    1
@COMMENT
COMMENT THIOPHENOL, NONPLANAR
Modified: Wed Nov 25 01:10:00 1998 GMT
Page accessed 14591 times since Sat Apr 17 21:16:55 1999 GMT