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@MOLECULE
AM02A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.5889
   2 C2       0.0000     0.0000     1.2257 C.2      1  AM02  0.5274
   3 N3       1.1161     0.0000     2.0036 N.3      1  AM02 -0.7441
   4 C4       1.1181    -0.0004     3.4502 C.3      1  AM02 -0.2795
   5 H5      -0.9287     0.0001     1.8265 H        1  AM02  0.1466
   6 H6       1.9957     0.0001     1.4998 H        1  AM02  0.3949
   7 H7       0.0835     0.0002     3.7982 H        1  AM02  0.1810
   8 H8       1.6126    -0.8906     3.8492 H        1  AM02  0.1813
   9 H9       1.6136     0.8890     3.8497 H        1  AM02  0.1813
@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, CIS  
@MOLECULE
AM02B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.5892
   2 C2       0.0000     0.0000     1.2270 C.2      1  AM02  0.5163
   3 N3       1.1096     0.0000     2.0137 N.3      1  AM02 -0.7517
   4 C4       2.4511     0.0015     1.4648 C.3      1  AM02 -0.2901
   5 H5      -0.9311    -0.0010     1.8217 H        1  AM02  0.1552
   6 H6       0.9816     0.0000     3.0163 H        1  AM02  0.3835
   7 H7       3.0106    -0.8777     1.7945 H        1  AM02  0.1715
   8 H8       2.3517    -0.0222     0.3806 H        1  AM02  0.2328
   9 H9       2.9954     0.9037     1.7561 H        1  AM02  0.1717
@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
AM02J
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.5871
   2 C2       0.0000     0.0000     1.2279 C.2      1  AM02  0.5097
   3 N3       1.1250     0.0000     1.9855 N.3      1  AM02 -0.7510
   4 C4       2.4343     0.0019     1.3603 C.3      1  AM02 -0.2701
   5 H5      -0.9265    -0.0003     1.8300 H        1  AM02  0.1570
   6 H6       1.0416     0.0021     2.9919 H        1  AM02  0.3882
   7 H7       2.5590    -0.8811     0.7296 H        1  AM02  0.1934
   8 H8       2.5595     0.8885     0.7346 H        1  AM02  0.1930
   9 H9       3.1957    -0.0005     2.1399 H        1  AM02  0.1669
@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 ACETAMIDE H8-C4-N3-C2 = 60 
@MOLECULE
AM02K
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.5872
   2 C2       0.0000     0.0000     1.2272 C.2      1  AM02  0.5126
   3 N3       1.1159     0.0000     2.0037 N.3      1  AM02 -0.7492
   4 C4       2.4431    -0.0838     1.4254 C.3      1  AM02 -0.2827
   5 H5      -0.9292     0.0205     1.8247 H        1  AM02  0.1561
   6 H6       1.0021    -0.0960     3.0035 H        1  AM02  0.3837
   7 H7       2.7743    -1.1204     1.3088 H        1  AM02  0.1742
   8 H8       2.4090     0.3822     0.4415 H        1  AM02  0.2217
   9 H9       3.1528     0.4519     2.0577 H        1  AM02  0.1707
@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-METHYLAMIDE H8-C4-N3-C2 = 30 DEG  
@MOLECULE
AM02L
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.5893
   2 C2       0.0000     0.0000     1.2271 C.2      1  AM02  0.5163
   3 N3       1.1098     0.0000     2.0135 N.3      1  AM02 -0.7516
   4 C4       2.4510     0.0001     1.4642 C.3      1  AM02 -0.2902
   5 H5      -0.9310     0.0001     1.8219 H        1  AM02  0.1552
   6 H6       0.9819     0.0000     3.0162 H        1  AM02  0.3835
   7 H7       3.0031    -0.8908     1.7746 H        1  AM02  0.1716
   8 H8       2.3510     0.0001     0.3799 H        1  AM02  0.2329
   9 H9       3.0029     0.8911     1.7746 H        1  AM02  0.1716
@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-METHYLACETAMIDE H8-C4-N3-C2 0 DEG  
@MOLECULE
AM02S
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4542
   2 C2       0.0000     0.0000     1.2128 C.2      1  AM02  0.4520
   3 N3       1.1927     0.0000     2.0095 N.3      1  AM02 -0.6946
   4 C4       1.1196    -1.0799     3.0083 C.3      1  AM02 -0.3367
   5 H5      -0.9538    -0.0597     1.7830 H        1  AM02  0.1429
   6 H6       1.2180     0.8846     2.5225 H        1  AM02  0.3543
   7 H7       0.1873    -1.0894     3.5940 H        1  AM02  0.1491
   8 H8       1.2170    -2.0393     2.4975 H        1  AM02  0.1955
   9 H9       1.9611    -0.9736     3.6939 H        1  AM02  0.1917
@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, ~ANTI TS HNCO = 115   
@MOLECULE
AM02T
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4521
   2 C2       0.0000     0.0000     1.2127 C.2      1  AM02  0.4500
   3 N3       1.1934     0.0000     2.0083 N.3      1  AM02 -0.6946
   4 C4       1.1769    -1.1562     2.9206 C.3      1  AM02 -0.3357
   5 H5      -0.9549    -0.0450     1.7821 H        1  AM02  0.1433
   6 H6       1.1756     0.8458     2.5834 H        1  AM02  0.3520
   7 H7       0.2508    -1.2539     3.5079 H        1  AM02  0.1486
   8 H8       1.3130    -2.0669     2.3350 H        1  AM02  0.1967
   9 H9       2.0181    -1.0656     3.6086 H        1  AM02  0.1918
@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, `ANTI TS HNCO = 120
@MOLECULE
AM02U
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4516
   2 C2       0.0000     0.0000     1.2129 C.2      1  AM02  0.4493
   3 N3       1.1939     0.0000     2.0059 N.3      1  AM02 -0.6961
   4 C4       1.2532    -1.2273     2.8172 C.3      1  AM02 -0.3334
   5 H5      -0.9559    -0.0271     1.7813 H        1  AM02  0.1438
   6 H6       1.1389     0.7993     2.6413 H        1  AM02  0.3502
   7 H7       0.3453    -1.4220     3.4087 H        1  AM02  0.1483
   8 H8       1.4233    -2.0763     2.1532 H        1  AM02  0.1978
   9 H9       2.1024    -1.1512     3.4972 H        1  AM02  0.1917
@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, ~ANTI TS HNCO = 125
@MOLECULE
AM02V
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4535
   2 C2       0.0000     0.0000     1.2136 C.2      1  AM02  0.4507
   3 N3       1.1930     0.0000     2.0019 N.3      1  AM02 -0.7014
   4 C4       1.3664    -1.2900     2.6858 C.3      1  AM02 -0.3278
   5 H5      -0.9567     0.0010     1.7801 H        1  AM02  0.1443
   6 H6       1.1100     0.7447     2.6961 H        1  AM02  0.3496
   7 H7       0.5014    -1.6015     3.2910 H        1  AM02  0.1482
   8 H8       1.5596    -2.0571     1.9344 H        1  AM02  0.1989
   9 H9       2.2396    -1.2221     3.3357 H        1  AM02  0.1910
@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, ~ANTI TS HNCO = 130 
@MOLECULE
AM02W
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4744
   2 C2       0.0000     0.0000     1.2181 C.2      1  AM02  0.4375
   3 N3       1.1770     0.0000     2.0412 N.3      1  AM02 -0.7226
   4 C4       1.9551    -1.2351     1.8441 C.3      1  AM02 -0.3178
   5 H5      -0.9394    -0.0426     1.7927 H        1  AM02  0.1743
   6 H6       1.7419     0.8008     1.7520 H        1  AM02  0.3626
   7 H7       2.8582    -1.1741     2.4529 H        1  AM02  0.1831
   8 H8       1.3648    -2.0823     2.2000 H        1  AM02  0.1778
   9 H9       2.2307    -1.4136     0.7980 H        1  AM02  0.1795
@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, ~SYN TS HNCO = 55 
@MOLECULE
AM02X
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4741
   2 C2       0.0000     0.0000     1.2177 C.2      1  AM02  0.4362
   3 N3       1.1787     0.0000     2.0442 N.3      1  AM02 -0.7215
   4 C4       2.0405    -1.1539     1.7207 C.3      1  AM02 -0.3201
   5 H5      -0.9399    -0.0137     1.7926 H        1  AM02  0.1762
   6 H6       1.6965     0.8498     1.8080 H        1  AM02  0.3623
   7 H7       2.9494    -1.0806     2.3194 H        1  AM02  0.1812
   8 H8       1.5202    -2.0703     2.0069 H        1  AM02  0.1780
   9 H9       2.3053    -1.2168     0.6592 H        1  AM02  0.1817
@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, ~SYN TS HNCO = 60 
@MOLECULE
AM02Y
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4755
   2 C2       0.0000     0.0000     1.2177 C.2      1  AM02  0.4363
   3 N3       1.1767     0.0000     2.0476 N.3      1  AM02 -0.7211
   4 C4       2.1112    -1.0639     1.6254 C.3      1  AM02 -0.3212
   5 H5      -0.9403     0.0120     1.7920 H        1  AM02  0.1775
   6 H6       1.6486     0.8910     1.8720 H        1  AM02  0.3628
   7 H7       3.0161    -0.9811     2.2288 H        1  AM02  0.1796
   8 H8       1.6533    -2.0328     1.8326 H        1  AM02  0.1784
   9 H9       2.3742    -1.0197     0.5632 H        1  AM02  0.1832
@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, ~SYN TS HNCO = 65
@MOLECULE
AM02Z
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM02 -0.4780
   2 C2       0.0000     0.0000     1.2178 C.2      1  AM02  0.4372
   3 N3       1.1741     0.0000     2.0500 N.3      1  AM02 -0.7211
   4 C4       2.1726    -0.9683     1.5468 C.3      1  AM02 -0.3215
   5 H5      -0.9398     0.0344     1.7925 H        1  AM02  0.1785
   6 H6       1.5994     0.9247     1.9389 H        1  AM02  0.3634
   7 H7       3.0688    -0.8806     2.1625 H        1  AM02  0.1782
   8 H8       1.7730    -1.9764     1.6701 H        1  AM02  0.1791
   9 H9       2.4352    -0.8219     0.4942 H        1  AM02  0.1841
@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, ~SYN TS HNCO = 70
@MOLECULE
AM04A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA -0.5782
   2 C2       0.0000     0.0000     1.5140 C.2      1  TNMA  0.7535
   3 O3       1.0449     0.0000     2.1660 O.2      1  TNMA -0.6304
   4 N4      -1.2379    -0.0339     2.0903 N.3      1  TNMA -0.7883
   5 C5      -1.4177    -0.1007     3.5257 C.3      1  TNMA -0.2879
   6 H6      -2.0526    -0.0521     1.4937 H        1  TNMA  0.3816
   7 H7      -0.9432     0.3459    -0.4298 H        1  TNMA  0.1655
   8 H8       0.8117     0.6415    -0.3438 H        1  TNMA  0.2126
   9 H9       0.1979    -1.0139    -0.3580 H        1  TNMA  0.2042
  10 H10     -0.4295    -0.0071     3.9737 H        1  TNMA  0.2340
  11 H11     -2.0538     0.7158     3.8772 H        1  TNMA  0.1669
  12 H12     -1.8593    -1.0546     3.8290 H        1  TNMA  0.1666
@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
AM04B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA -0.5964
   2 C2       0.0000     0.0000     1.5128 C.2      1  TNMA  0.7450
   3 O3       1.0365     0.0000     2.1774 O.2      1  TNMA -0.6207
   4 N4      -1.2312    -0.0362     2.1139 N.3      1  TNMA -0.7733
   5 C5      -2.5073     0.1906     1.4646 C.3      1  TNMA -0.2800
   6 H6      -1.1825     0.0563     3.1220 H        1  TNMA  0.3908
   7 H7      -0.5349     0.8658    -0.4008 H        1  TNMA  0.1858
   8 H8       1.0367     0.0307    -0.3315 H        1  TNMA  0.2197
   9 H9      -0.4786    -0.9014    -0.3936 H        1  TNMA  0.1918
  10 H10     -2.6136    -0.4546     0.5908 H        1  TNMA  0.1805
  11 H11     -3.3009    -0.0686     2.1667 H        1  TNMA  0.1874
  12 H12     -2.6500     1.2317     1.1508 H        1  TNMA  0.1694
@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 CIS-N-METHYL ACETAMIDE
@MOLECULE
AM04J
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA -0.5879
   2 C2       0.0000     0.0000     1.5151 C.2      1  TNMA  0.7475
   3 O3       1.0355     0.0000     2.1816 O.2      1  TNMA -0.6268
   4 N4      -1.2465     0.0002     2.0764 N.3      1  TNMA -0.7833
   5 C5      -1.4503    -0.0009     3.5100 C.3      1  TNMA -0.2858
   6 H6      -2.0527    -0.0009     1.4671 H        1  TNMA  0.3803
   7 H7      -0.5102     0.8855    -0.3899 H        1  TNMA  0.1864
   8 H8       1.0332     0.0000    -0.3436 H        1  TNMA  0.2181
   9 H9      -0.5102    -0.8855    -0.3899 H        1  TNMA  0.1863
  10 H10     -0.4632     0.0027     3.9701 H        1  TNMA  0.2333
  11 H11     -2.0005     0.8877     3.8321 H        1  TNMA  0.1660
  12 H12     -1.9938    -0.8937     3.8320 H        1  TNMA  0.1660
@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 T-NMA H8-C1-C2=O3 = 0 DEG 
@MOLECULE
AM04K
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA -0.5813
   2 C2       0.0000     0.0000     1.5142 C.2      1  TNMA  0.7516
   3 O3       1.0418     0.0000     2.1710 O.2      1  TNMA -0.6291
   4 N4      -1.2406     0.0327     2.0858 N.3      1  TNMA -0.7864
   5 C5      -1.4256     0.1183     3.5196 C.3      1  TNMA -0.2869
   6 H6      -2.0520     0.0659     1.4852 H        1  TNMA  0.3812
   7 H7       0.0403     1.0307    -0.3638 H        1  TNMA  0.2012
   8 H8       0.8956    -0.5171    -0.3435 H        1  TNMA  0.2144
   9 H9      -0.8851    -0.4829    -0.4217 H        1  TNMA  0.1692
  10 H10     -1.8188     1.0953     3.8169 H        1  TNMA  0.1663
  11 H11     -2.1059    -0.6623     3.8692 H        1  TNMA  0.1668
  12 H12     -0.4469    -0.0238     3.9756 H        1  TNMA  0.2330
@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 T-NMA H8-C1-C2=O3 = 30 DEG
@MOLECULE
AM04L
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA -0.5751
   2 C2       0.0000     0.0000     1.5139 C.2      1  TNMA  0.7568
   3 O3       1.0488     0.0000     2.1597 O.2      1  TNMA -0.6323
   4 N4      -1.2349    -0.0039     2.0966 N.3      1  TNMA -0.7910
   5 C5      -1.4074    -0.0103     3.5345 C.3      1  TNMA -0.2891
   6 H6      -2.0535    -0.0052     1.5055 H        1  TNMA  0.3822
   7 H7       0.5690     0.8647    -0.3470 H        1  TNMA  0.2091
   8 H8       0.5175    -0.8963    -0.3482 H        1  TNMA  0.2085
   9 H9      -0.9997     0.0290    -0.4395 H        1  TNMA  0.1623
  10 H10     -1.9557     0.8746     3.8695 H        1  TNMA  0.1670
  11 H11     -1.9393    -0.9071     3.8643 H        1  TNMA  0.1669
  12 H12     -0.4105    -0.0026     3.9730 H        1  TNMA  0.2348
@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 T-NMA H8-C1-C2=O3 = 60 DEG 
@MOLECULE
AM04M
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  TNMA -0.5965
   2 C2       0.0000     0.0000     1.5127 C.2      1  TNMA  0.7449
   3 O3       1.0369     0.0000     2.1769 O.2      1  TNMA -0.6206
   4 N4      -1.2310     0.0307     2.1145 N.3      1  TNMA -0.7728
   5 C5      -2.5054    -0.2089     1.4665 C.3      1  TNMA -0.2802
   6 H6      -1.1808    -0.0660     3.1223 H        1  TNMA  0.3907
   7 H7      -0.5055     0.8857    -0.3953 H        1  TNMA  0.1910
   8 H8       1.0369     0.0000    -0.3319 H        1  TNMA  0.2199
   9 H9      -0.5093    -0.8822    -0.3985 H        1  TNMA  0.1865
  10 H10     -2.6389    -1.2519     1.1547 H        1  TNMA  0.1693
  11 H11     -3.3008     0.0440     2.1689 H        1  TNMA  0.1875
  12 H12     -2.6184     0.4336     0.5918 H        1  TNMA  0.1805
@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 CIS-NMA H8-C1-C2=O3 = 0 DEG
@MOLECULE
AM06A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  AM06 -0.8967
   2 C2       0.0000     0.0000     1.3896 C.2      1  AM06  0.8802
   3 O3       1.0217     0.0000     2.0652 O.2      1  AM06 -0.6187
   4 N4      -1.2788    -0.0012     1.9331 N.3      1  AM06 -0.8966
   5 H5       0.9140    -0.2177    -0.3779 H        1  AM06  0.3899
   6 H6      -0.7522    -0.5107    -0.4464 H        1  AM06  0.3760
   7 H7      -1.2698     0.2179     2.9218 H        1  AM06  0.3899
   8 H8      -1.9845     0.5078     1.4146 H        1  AM06  0.3760
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    4 am
   5    2    3 2 
   6    4    8 1 
   7    4    7 1 
@SUBSTRUCTURE
   1  AM06    1
@COMMENT
COMMENT UREA, PUCKERED 
@MOLECULE
AM06T
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  AM06 -0.9437
   2 C2       0.0000     0.0000     1.3738 C.2      1  AM06  0.9641
   3 O3       1.0327     0.0000     2.0379 O.2      1  AM06 -0.6517
   4 N4      -1.2501     0.0000     1.9435 N.3      1  AM06 -0.9437
   5 H5       0.8983     0.0000    -0.4553 H        1  AM06  0.4045
   6 H6      -0.8326     0.0000    -0.5659 H        1  AM06  0.3831
   7 H7      -1.2919     0.0000     2.9497 H        1  AM06  0.4045
   8 H8      -2.1103     0.0000     1.4206 H        1  AM06  0.3831
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    4 am
   5    2    3 2 
   6    4    8 1 
   7    4    7 1 
@SUBSTRUCTURE
   1  AM06    1
@COMMENT
COMMENT UREA, PLANAR
@MOLECULE
AM07A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM07 -0.5344
   2 C2       0.0000     0.0000     1.2177 C.2      1  AM07  0.5304
   3 N3       1.1528     0.0000     1.9873 N.3      1  AM07 -0.7837
   4 C4       1.1776     0.0000     3.3732 C.2      1  AM07  0.5304
   5 O5       2.2023     0.0000     4.0311 O.2      1  AM07 -0.5344
   6 H6      -0.9195     0.0000     1.8270 H        1  AM07  0.1802
   7 H7       0.1681     0.0000     3.8177 H        1  AM07  0.1802
   8 H8       2.0466     0.0000     1.4991 H        1  AM07  0.4315
@BOND
   1    1    2 2 
   2    2    6 1 
   3    2    3 am
   4    3    8 1 
   5    3    4 am
   6    4    7 1 
   7    4    5 2 
@SUBSTRUCTURE
   1  AM07    1
@COMMENT
COMMENT N-FORMYL FORMAMIDE (CIS,CIS)
@MOLECULE
AM07B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM07 -0.5409
   2 C2       0.0000     0.0000     1.2191 C.2      1  AM07  0.5276
   3 N3       1.1755     0.0000     1.9660 N.3      1  AM07 -0.7991
   4 C4       1.2153     0.0005     3.3517 C.2      1  AM07  0.5153
   5 O5       0.2293     0.0013     4.0694 O.2      1  AM07 -0.5373
   6 H6      -0.9015    -0.0004     1.8439 H        1  AM07  0.2263
   7 H7       2.2466     0.0001     3.7413 H        1  AM07  0.1911
   8 H8       2.0422     0.0002     1.4360 H        1  AM07  0.4170
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    6 1 
   4    3    4 am
   5    3    8 1 
   6    4    5 2 
   7    4    7 1 
@SUBSTRUCTURE
   1  AM07    1
@COMMENT
COMMENT N-FORMYL FORMAMIDE (CIS, TRANS) 
@MOLECULE
AM09A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM09 -0.6136
   2 C2       0.0000     0.0000     1.2338 C.2      1  AM09  0.5227
   3 N1       1.1169     0.0000     1.9974 N.3      1  AM09 -0.7538
   4 C4       2.4487     0.0176     1.4090 C.3      1  AM09 -0.2276
   5 C5       2.9102    -1.3794     0.9968 C.2      1  AM09  0.7417
   6 O2       3.7638    -1.9955     1.6330 O.2      1  AM09 -0.6204
   7 N2       2.2965    -1.8484    -0.1216 N.3      1  AM09 -0.9357
   8 H1      -0.9311     0.0137     1.8236 H        1  AM09  0.1823
   9 H2       1.0236    -0.0920     3.0008 H        1  AM09  0.4056
  10 H3       1.4922    -1.3585    -0.5005 H        1  AM09  0.4489
  11 H4       2.4605    -2.8132    -0.3771 H        1  AM09  0.3926
  12 H5       2.4281     0.6886     0.5453 H        1  AM09  0.2310
  13 H6       3.1566     0.3954     2.1470 H        1  AM09  0.2263
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
@SUBSTRUCTURE
   1  AM09    1
@COMMENT
COMMENT GLYCINE DIPEPTIDE ANALOG, C7
@MOLECULE
AM09B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM09 -0.5986
   2 C2       0.0000     0.0000     1.2300 C.2      1  AM09  0.5194
   3 N1       1.1233     0.0000     1.9840 N.3      1  AM09 -0.7836
   4 C4       2.4218    -0.0065     1.3672 C.3      1  AM09 -0.1734
   5 C5       3.4733    -0.0497     2.4652 C.2      1  AM09  0.7531
   6 O2       3.1737    -0.0587     3.6590 O.2      1  AM09 -0.6307
   7 N2       4.7573    -0.0539     2.0222 N.3      1  AM09 -0.9264
   8 H1      -0.9250     0.0002     1.8322 H        1  AM09  0.1688
   9 H2       1.1059    -0.0063     2.9987 H        1  AM09  0.4324
  10 H3       4.9911    -0.1443     1.0444 H        1  AM09  0.3999
  11 H4       5.4963    -0.1423     2.7062 H        1  AM09  0.4076
  12 H5       2.5316    -0.8727     0.7023 H        1  AM09  0.2138
  13 H6       2.5653     0.8860     0.7450 H        1  AM09  0.2176
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
@SUBSTRUCTURE
   1  AM09    1
@COMMENT
COMMENT GLYCINE DIPEPTIDE ANALOG, C5
@MOLECULE
AM10A
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM10 -0.6162
   2 C2       0.0000     0.0000     1.2344 C.2      1  AM10  0.5258
   3 N1       1.1140     0.0000     2.0018 N.3      1  AM10 -0.7592
   4 C4       2.4596     0.0286     1.4322 C.3      1  AM10 -0.0680
   5 C5       2.8772    -1.3955     1.0412 C.2      1  AM10  0.7653
   6 O2       3.6519    -2.0622     1.7262 O.2      1  AM10 -0.6272
   7 N2       2.3148    -1.8268    -0.1197 N.3      1  AM10 -0.9398
   8 H1      -0.9329     0.0135     1.8220 H        1  AM10  0.1810
   9 H2       1.0176    -0.0855     3.0071 H        1  AM10  0.4011
  10 H4       1.5263    -1.3161    -0.5070 H        1  AM10  0.4481
  11 H8       2.4242    -2.8067    -0.3484 H        1  AM10  0.3900
  12 H3       2.3956     0.6409     0.5263 H        1  AM10  0.2321
  13 C13      3.4330     0.6349     2.4227 C.3      1  AM10 -0.4911
  14 H5       4.4291     0.6907     1.9801 H        1  AM10  0.1948
  15 H6       3.1124     1.6410     2.7033 H        1  AM10  0.1717
  16 H7       3.5077     0.0059     3.3122 H        1  AM10  0.1916
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13   13   14 1 
  14   13   15 1 
  15   13   16 1 
@SUBSTRUCTURE
   1  AM10    1
@COMMENT
COMMENT ALANINE DIPEPTIDE ANALOG, C7EQ
@MOLECULE
AM10B
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM10 -0.6028
   2 C2       0.0000     0.0000     1.2309 C.2      1  AM10  0.5191
   3 N1       1.1191     0.0000     1.9932 N.3      1  AM10 -0.7808
   4 C4       2.4311    -0.0689     1.3948 C.3      1  AM10 -0.0403
   5 C5       3.3860    -0.5652     2.4733 C.2      1  AM10  0.7677
   6 O2       3.0867    -0.5488     3.6682 O.2      1  AM10 -0.6363
   7 N2       4.6077    -0.9588     2.0239 N.3      1  AM10 -0.9204
   8 H1      -0.9279     0.0044     1.8292 H        1  AM10  0.1695
   9 H2       1.0826    -0.0682     3.0058 H        1  AM10  0.4304
  10 H4       4.7829    -1.1323     1.0451 H        1  AM10  0.3973
  11 H8       5.2542    -1.3425     2.7006 H        1  AM10  0.4053
  12 H3       2.3942    -0.7883     0.5665 H        1  AM10  0.2157
  13 C13      2.8764     1.2907     0.8515 C.3      1  AM10 -0.4822
  14 H5       3.8588     1.2271     0.3755 H        1  AM10  0.1598
  15 H6       2.1464     1.6286     0.1144 H        1  AM10  0.2185
  16 H7       2.9276     2.0144     1.6687 H        1  AM10  0.1795
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13   13   14 1 
  14   13   15 1 
  15   13   16 1 
@SUBSTRUCTURE
   1  AM10    1
@COMMENT
COMMENT ALANINE DIPEPTIDE ANALOG, C5
@MOLECULE
AM10C
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM10 -0.6194
   2 C2       0.0000     0.0000     1.2348 C.2      1  AM10  0.5282
   3 N1       1.0928     0.0000     2.0322 N.3      1  AM10 -0.7711
   4 C4       2.4915    -0.0663     1.5929 C.3      1  AM10 -0.0604
   5 C5       2.9793     1.2524     0.9794 C.2      1  AM10  0.7611
   6 O2       3.8961     1.8866     1.5029 O.2      1  AM10 -0.6299
   7 N2       2.3738     1.6105    -0.1813 N.3      1  AM10 -0.9463
   8 H1      -0.9407    -0.0021     1.8116 H        1  AM10  0.1796
   9 H2       0.9235     0.0691     3.0282 H        1  AM10  0.4022
  10 H4       1.5235     1.1431    -0.4833 H        1  AM10  0.4599
  11 H8       2.6169     2.5130    -0.5683 H        1  AM10  0.3921
  12 H3       3.0829    -0.1657     2.5059 H        1  AM10  0.2270
  13 C13      2.7561    -1.2667     0.6885 C.3      1  AM10 -0.4960
  14 H5       3.8140    -1.2839     0.4143 H        1  AM10  0.1857
  15 H6       2.5163    -2.1913     1.2198 H        1  AM10  0.1732
  16 H7       2.1548    -1.2169    -0.2181 H        1  AM10  0.2141
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13   13   14 1 
  14   13   15 1 
  15   13   16 1 
@SUBSTRUCTURE
   1  AM10    1
@COMMENT
COMMENT ALANINE DIPEPTIDE ANALOG, C7AX
@MOLECULE
AM10D
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM10 -0.5727
   2 C2       0.0000     0.0000     1.2262 C.2      1  AM10  0.5155
   3 N1       1.1212     0.0000     2.0094 N.3      1  AM10 -0.7939
   4 C4       2.4372    -0.2455     1.4209 C.3      1  AM10 -0.0338
   5 C5       3.4568    -0.4866     2.5220 C.2      1  AM10  0.7252
   6 O2       4.3730    -1.2916     2.3995 O.2      1  AM10 -0.6002
   7 N2       3.2685     0.2668     3.6595 N.3      1  AM10 -0.9157
   8 H1      -0.9304     0.0273     1.8219 H        1  AM10  0.1708
   9 H2       0.9917    -0.2818     2.9758 H        1  AM10  0.3993
  10 H4       2.7463     1.1316     3.5939 H        1  AM10  0.3944
  11 H8       4.0441     0.2603     4.3122 H        1  AM10  0.3995
  12 H3       2.4145    -1.1543     0.8097 H        1  AM10  0.2361
  13 C13      2.8949     0.9285     0.5546 C.3      1  AM10 -0.5008
  14 H5       3.8930     0.7216     0.1596 H        1  AM10  0.1901
  15 H6       2.2003     1.0639    -0.2736 H        1  AM10  0.2344
  16 H7       2.9292     1.8484     1.1446 H        1  AM10  0.1519
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13   13   14 1 
  14   13   15 1 
  15   13   16 1 
@SUBSTRUCTURE
   1  AM10    1
@COMMENT
COMMENT ALANINE DIPEPTIDE ANALOG, ALPHA'
@MOLECULE
AM10E
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM10 -0.5712
   2 C2       0.0000     0.0000     1.2255 C.2      1  AM10  0.5131
   3 N1       1.1236     0.0000     2.0084 N.3      1  AM10 -0.7910
   4 C4       2.4404     0.2518     1.4405 C.3      1  AM10 -0.0766
   5 C5       3.4901    -0.7086     2.0003 C.2      1  AM10  0.7595
   6 O2       4.6872    -0.4316     1.9856 O.2      1  AM10 -0.6206
   7 N2       3.0001    -1.8770     2.5069 N.3      1  AM10 -0.9152
   8 H1      -0.9288    -0.0360     1.8221 H        1  AM10  0.1702
   9 H2       0.9973     0.1870     2.9979 H        1  AM10  0.3910
  10 H4       2.0447    -2.1464     2.3220 H        1  AM10  0.4032
  11 H8       3.6767    -2.6005     2.7129 H        1  AM10  0.3984
  12 H3       2.3385     0.0271     0.3725 H        1  AM10  0.2646
  13 C13      2.8770     1.6999     1.6098 C.3      1  AM10 -0.4758
  14 H5       3.8684     1.8423     1.1790 H        1  AM10  0.2132
  15 H6       2.1635     2.3610     1.1130 H        1  AM10  0.1787
  16 H7       2.9287     1.9637     2.6703 H        1  AM10  0.1587
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13   13   14 1 
  14   13   15 1 
  15   13   16 1 
@SUBSTRUCTURE
   1  AM10    1
@COMMENT
COMMENT ALANINE DIPEPTIDE ANALOG, BETA-2 
@MOLECULE
AM10F
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM10 -0.5649
   2 C2       0.0000     0.0000     1.2263 C.2      1  AM10  0.4966
   3 N1       1.1313     0.0000     1.9947 N.3      1  AM10 -0.7851
   4 C4       2.4346    -0.3088     1.4042 C.3      1  AM10 -0.0534
   5 C5       2.8203     0.7145     0.3290 C.2      1  AM10  0.7754
   6 O2       3.5283     0.4021    -0.6224 O.2      1  AM10 -0.6169
   7 N2       2.4540     2.0052     0.5997 N.3      1  AM10 -0.9012
   8 H1      -0.9269     0.0468     1.8265 H        1  AM10  0.1730
   9 H2       1.0079    -0.1865     2.9837 H        1  AM10  0.3911
  10 H4       1.6506     2.1596     1.1923 H        1  AM10  0.3947
  11 H8       2.5789     2.6523    -0.1692 H        1  AM10  0.3930
  12 H3       3.1658    -0.1733     2.2111 H        1  AM10  0.2138
  13 C13      2.5222    -1.7298     0.8675 C.3      1  AM10 -0.4827
  14 H5       3.5184    -1.9100     0.4630 H        1  AM10  0.2041
  15 H6       2.3219    -2.4460     1.6690 H        1  AM10  0.1494
  16 H7       1.7952    -1.8675     0.0668 H        1  AM10  0.2131
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13   13   14 1 
  14   13   15 1 
  15   13   16 1 
@SUBSTRUCTURE
   1  AM10    1
@COMMENT
COMMENT ALANINE DIPEPTIDE ANALOG, ALPHA-L
@MOLECULE
AM12A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM12 -0.5910
   2 C2       0.0000     0.0000     1.2284 C.2      1  AM12  0.5131
   3 N3       1.1202     0.0000     1.9978 N.3      1  AM12 -0.7533
   4 C4       2.4424     0.1034     1.3997 C.3      1  AM12 -0.1168
   5 C5       2.8070     1.5331     1.0231 C.3      1  AM12 -0.4824
   6 H6      -0.9296    -0.0214     1.8257 H        1  AM12  0.1584
   7 H7       1.0155     0.1129     2.9975 H        1  AM12  0.3827
   8 H8       2.4400    -0.5306     0.5107 H        1  AM12  0.2111
   9 H9       3.1625    -0.3149     2.1083 H        1  AM12  0.1692
  10 H10      3.8042     1.5706     0.5751 H        1  AM12  0.1619
  11 H11      2.8006     2.1823     1.9026 H        1  AM12  0.1506
  12 H12      2.0864     1.9157     0.2982 H        1  AM12  0.1966
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    6 1 
   4    3    4 1 
   5    3    7 1 
   6    4    5 1 
   7    4    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
@SUBSTRUCTURE
   1  AM12    1
@COMMENT
COMMENT N-ETHYLFORMAMIDE, C-C-N-C GAUCHE
@MOLECULE
AM12J
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM12 -0.5899
   2 C2       0.0000     0.0000     1.2284 C.2      1  AM12  0.5160
   3 N3       1.1240     0.0000     1.9874 N.3      1  AM12 -0.7679
   4 C4       2.4441    -0.0007     1.3764 C.3      1  AM12 -0.0751
   5 C5       3.5204    -0.0005     2.4470 C.3      1  AM12 -0.5186
   6 H6      -0.9278     0.0000     1.8293 H        1  AM12  0.1570
   7 H7       1.0405    -0.0008     2.9954 H        1  AM12  0.3849
   8 H8       2.5373     0.8775     0.7295 H        1  AM12  0.1884
   9 H9       2.5369    -0.8793     0.7300 H        1  AM12  0.1883
  10 H10      4.5112    -0.0009     1.9875 H        1  AM12  0.1827
  11 H11      3.4431    -0.8884     3.0808 H        1  AM12  0.1670
  12 H12      3.4434     0.8878     3.0801 H        1  AM12  0.1670
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    6 1 
   4    3    4 1 
   5    3    7 1 
   6    4    5 1 
   7    4    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
@SUBSTRUCTURE
   1  AM12    1
@COMMENT
COMMENT N-ETHYLFORMAMIDE, CCNC = 180
@MOLECULE
AM13A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM13 -0.2830
   2 N1       0.0000     0.0000     1.4539 N.3      1  AM13 -0.3415
   3 C3       1.2258     0.0000     2.1185 C.2      1  AM13  0.7386
   4 C4       1.2017    -0.4971     3.5405 C.3      1  AM13 -0.5605
   5 O1      -0.9147    -0.9686     1.9598 O.3      1  AM13 -0.5908
   6 H1       0.2501    -0.9897    -0.3953 H        1  AM13  0.1771
   7 H2      -0.9908     0.2936    -0.3486 H        1  AM13  0.1722
   8 H3       0.7420     0.7252    -0.3280 H        1  AM13  0.2202
   9 O2       2.2289     0.4476     1.5691 O.2      1  AM13 -0.5997
  10 H6       2.1685    -0.2691     3.9878 H        1  AM13  0.2085
  11 H7       0.4029    -0.0216     4.1133 H        1  AM13  0.1844
  12 H8       1.0252    -1.5745     3.5634 H        1  AM13  0.2106
  13 H9      -1.6605    -0.4253     2.2752 H        1  AM13  0.4639
@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
AM13B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM13 -0.2857
   2 N1       0.0000     0.0000     1.4467 N.3      1  AM13 -0.3043
   3 C3       1.1069     0.0000     2.2485 C.2      1  AM13  0.7445
   4 C4       2.3302    -0.7122     1.7326 C.3      1  AM13 -0.5952
   5 O1      -1.0366     0.8426     1.9187 O.3      1  AM13 -0.6080
   6 H1       0.7348    -0.7202    -0.3564 H        1  AM13  0.1797
   7 H2      -0.9908    -0.3063    -0.3366 H        1  AM13  0.2100
   8 H3       0.2225     0.9968    -0.3953 H        1  AM13  0.1826
   9 O2       1.0463     0.5220     3.3723 O.2      1  AM13 -0.6546
  10 H6       3.0111    -0.8406     2.5732 H        1  AM13  0.2284
  11 H7       2.0841    -1.6892     1.3115 H        1  AM13  0.2023
  12 H8       2.8300    -0.1185     0.9617 H        1  AM13  0.2015
  13 H9      -0.6748     1.0826     2.8086 H        1  AM13  0.4987
@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 cis 
@MOLECULE
AM14A
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM14 -0.1137
   2 N1       0.0000     0.0000     1.4595 N.3      1  AM14 -0.3554
   3 C3       1.2206     0.0000     2.1356 C.2      1  AM14  0.7456
   4 C4       1.1868    -0.5141     3.5518 C.3      1  AM14 -0.5600
   5 O1      -0.9246    -0.9597     1.9676 O.3      1  AM14 -0.5925
   6 H1       0.1868    -1.0191    -0.3616 H        1  AM14  0.1743
   7 C2      -1.3099     0.5375    -0.5452 C.3      1  AM14 -0.4984
   8 H3       0.8437     0.6257    -0.2921 H        1  AM14  0.2243
   9 O2       2.2280     0.4608     1.6047 O.2      1  AM14 -0.6011
  10 H6       2.1537    -0.2981     4.0048 H        1  AM14  0.2082
  11 H7       0.3901    -0.0387     4.1277 H        1  AM14  0.1837
  12 H8       1.0014    -1.5901     3.5619 H        1  AM14  0.2103
  13 H9      -1.6587    -0.4087     2.2963 H        1  AM14  0.4649
  14 H2      -1.4871     1.5528    -0.1820 H        1  AM14  0.1703
  15 H4      -1.2820     0.5613    -1.6377 H        1  AM14  0.1725
  16 H5      -2.1462    -0.0973    -0.2450 H        1  AM14  0.1670
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13    7   16 1 
  14    7   15 1 
  15    7   14 1 
@SUBSTRUCTURE
   1  AM14    1
@COMMENT
COMMENT N-OH,N-Etacetamide, ONC=O t, CCNO g 
@MOLECULE
AM14B
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM14 -0.1204
   2 N1       0.0000     0.0000     1.4682 N.3      1  AM14 -0.3487
   3 C3       1.2302     0.0000     2.1146 C.2      1  AM14  0.7379
   4 C4       1.2298    -0.4456     3.5531 C.3      1  AM14 -0.5596
   5 O1      -0.9242    -0.9358     2.0208 O.3      1  AM14 -0.5863
   6 H1      -0.9467    -0.4578    -0.2916 H        1  AM14  0.1859
   7 C2       0.1210     1.4101    -0.5542 C.3      1  AM14 -0.4870
   8 H3       0.8186    -0.6293    -0.3675 H        1  AM14  0.1901
   9 O2       2.2307     0.4002     1.5222 O.2      1  AM14 -0.6026
  10 H6       2.2117    -0.2247     3.9702 H        1  AM14  0.2079
  11 H7       0.4554     0.0688     4.1262 H        1  AM14  0.1838
  12 H8       1.0298    -1.5172     3.6187 H        1  AM14  0.2107
  13 H9      -1.6511    -0.3668     2.3352 H        1  AM14  0.4635
  14 H2       1.0732     1.8488    -0.2568 H        1  AM14  0.2091
  15 H4       0.0723     1.3877    -1.6469 H        1  AM14  0.1597
  16 H5      -0.6924     2.0383    -0.1834 H        1  AM14  0.1559
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13    7   16 1 
  14    7   15 1 
  15    7   14 1 
@SUBSTRUCTURE
   1  AM14    1
@COMMENT
COMMENT N-OH,N-Etacetamide, ONC=O t, CCNO t
@MOLECULE
AM14C
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM14 -0.1202
   2 N1       0.0000     0.0000     1.4524 N.3      1  AM14 -0.3167
   3 C3       1.0934     0.0000     2.2715 C.2      1  AM14  0.7521
   4 C4       2.3347    -0.6950     1.7751 C.3      1  AM14 -0.5949
   5 O1      -1.0584     0.8111     1.9333 O.3      1  AM14 -0.6113
   6 H1       0.8852    -0.5498    -0.3241 H        1  AM14  0.1777
   7 C2      -1.2626    -0.6482    -0.5423 C.3      1  AM14 -0.4832
   8 H3       0.0874     1.0359    -0.3509 H        1  AM14  0.1844
   9 O2       1.0091     0.5111     3.3999 O.2      1  AM14 -0.6591
  10 H6       2.9824    -0.8552     2.6364 H        1  AM14  0.2282
  11 H7       2.1061    -1.6549     1.3080 H        1  AM14  0.2008
  12 H8       2.8653    -0.0723     1.0490 H        1  AM14  0.2020
  13 H9      -0.6976     1.0532     2.8242 H        1  AM14  0.5006
  14 H2      -2.1441    -0.1031    -0.2042 H        1  AM14  0.2041
  15 H4      -1.2453    -0.6435    -1.6356 H        1  AM14  0.1634
  16 H5      -1.3366    -1.6812    -0.1956 H        1  AM14  0.1721
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13    7   16 1 
  14    7   15 1 
  15    7   14 1 
@SUBSTRUCTURE
   1  AM14    1
@COMMENT
COMMENT N-OH,N-Etacetamide, ONC=O c, CCNO g
@MOLECULE
AM14D
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM14 -0.1318
   2 N1       0.0000     0.0000     1.4528 N.3      1  AM14 -0.3067
   3 C3       1.1094     0.0000     2.2506 C.2      1  AM14  0.7432
   4 C4       2.3249     0.7267     1.7347 C.3      1  AM14 -0.5943
   5 O1      -1.0404    -0.8320     1.9386 O.3      1  AM14 -0.6100
   6 H1       0.6950     0.7789    -0.3205 H        1  AM14  0.1803
   7 C2       0.3549    -1.3551    -0.5962 C.3      1  AM14 -0.4928
   8 H3      -1.0023     0.3100    -0.3065 H        1  AM14  0.2074
   9 O2       1.0567    -0.5273     3.3733 O.2      1  AM14 -0.6571
  10 H6       3.0266     0.8153     2.5634 H        1  AM14  0.2279
  11 H7       2.8033     0.1686     0.9248 H        1  AM14  0.1997
  12 H8       2.0716     1.7225     1.3647 H        1  AM14  0.2043
  13 H9      -0.6605    -1.0897     2.8167 H        1  AM14  0.4991
  14 H2      -0.3327    -2.1144    -0.2227 H        1  AM14  0.2053
  15 H4       0.2840    -1.3212    -1.6869 H        1  AM14  0.1681
  16 H5       1.3741    -1.6440    -0.3260 H        1  AM14  0.1575
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13    7   16 1 
  14    7   15 1 
  15    7   14 1 
@SUBSTRUCTURE
   1  AM14    1
@COMMENT
COMMENT N-OH,N-Etacetamide, ONC=O c, CCNO g
@MOLECULE
AM15A
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM15 -0.2837
   2 N1       0.0000     0.0000     1.4541 N.3      1  AM15 -0.3546
   3 C3       1.2262     0.0000     2.1181 C.2      1  AM15  0.7643
   4 C4       1.2110    -0.5008     3.5448 C.3      1  AM15 -0.4018
   5 O1      -0.9145    -0.9707     1.9572 O.3      1  AM15 -0.5897
   6 H1       0.2491    -0.9900    -0.3953 H        1  AM15  0.1764
   7 H2      -0.9908     0.2941    -0.3481 H        1  AM15  0.1724
   8 H3       0.7426     0.7245    -0.3283 H        1  AM15  0.2201
   9 O2       2.2265     0.4554     1.5682 O.2      1  AM15 -0.6073
  10 C2       2.5288    -0.2161     4.2485 C.3      1  AM15 -0.4740
  11 H7       0.3697    -0.0410     4.0739 H        1  AM15  0.1821
  12 H8       0.9929    -1.5740     3.5269 H        1  AM15  0.2106
  13 H9      -1.6549    -0.4275     2.2857 H        1  AM15  0.4639
  14 H4       2.5015    -0.6000     5.2715 H        1  AM15  0.1594
  15 H5       3.3589    -0.6871     3.7204 H        1  AM15  0.1852
  16 H6       2.7283     0.8565     4.2844 H        1  AM15  0.1765
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13   10   16 1 
  14   10   15 1 
  15   10   14 1 
@SUBSTRUCTURE
   1  AM15    1
@COMMENT
COMMENT N-OH,N-Mepropionamide, ONC=O t CCC=O c
@MOLECULE
AM15B
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM15 -0.2810
   2 N1       0.0000     0.0000     1.4542 N.3      1  AM15 -0.3471
   3 C3       1.2275     0.0000     2.1169 C.2      1  AM15  0.7490
   4 C4       1.2104    -0.4329     3.5631 C.3      1  AM15 -0.3965
   5 O1      -0.9230    -0.9618     1.9592 O.3      1  AM15 -0.5911
   6 H1       0.2559    -0.9882    -0.3953 H        1  AM15  0.1772
   7 H2      -0.9930     0.2874    -0.3479 H        1  AM15  0.1706
   8 H3       0.7372     0.7294    -0.3290 H        1  AM15  0.2200
   9 O2       2.2293     0.4362     1.5532 O.2      1  AM15 -0.6048
  10 C2       0.4227     0.5377     4.4450 C.3      1  AM15 -0.4874
  11 H7       0.7950    -1.4400     3.6446 H        1  AM15  0.2075
  12 H8       2.2579    -0.4615     3.8710 H        1  AM15  0.2063
  13 H9      -1.6788    -0.4143     2.2428 H        1  AM15  0.4651
  14 H4       0.5081     0.2529     5.4967 H        1  AM15  0.1776
  15 H5       0.8064     1.5551     4.3358 H        1  AM15  0.1819
  16 H6      -0.6366     0.5401     4.1820 H        1  AM15  0.1527
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13   10   16 1 
  14   10   15 1 
  15   10   14 1 
@SUBSTRUCTURE
   1  AM15    1
@COMMENT
COMMENT N-OH,N-Mepropionamide, ONC=O t CCC=O sk
@MOLECULE
AM15C
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM15 -0.2862
   2 N1       0.0000     0.0000     1.4472 N.3      1  AM15 -0.3183
   3 C3       1.1096     0.0000     2.2464 C.2      1  AM15  0.7719
   4 C4       2.3358    -0.7208     1.7315 C.3      1  AM15 -0.4330
   5 O1      -1.0306     0.8541     1.9151 O.3      1  AM15 -0.6088
   6 H1       0.7228    -0.7318    -0.3569 H        1  AM15  0.1804
   7 H2      -0.9960    -0.2907    -0.3351 H        1  AM15  0.2095
   8 H3       0.2378     0.9930    -0.3961 H        1  AM15  0.1819
   9 O2       1.0499     0.5240     3.3701 O.2      1  AM15 -0.6621
  10 C2       3.3389    -0.9741     2.8482 C.3      1  AM15 -0.4717
  11 H7       2.0353    -1.6632     1.2622 H        1  AM15  0.1997
  12 H8       2.7921    -0.1113     0.9411 H        1  AM15  0.1988
  13 H9      -0.6703     1.0905     2.8065 H        1  AM15  0.4985
  14 H4       4.2265    -1.4728     2.4511 H        1  AM15  0.1637
  15 H5       3.6404    -0.0362     3.3153 H        1  AM15  0.1935
  16 H6       2.9026    -1.6057     3.6239 H        1  AM15  0.1822
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13   10   16 1 
  14   10   15 1 
  15   10   14 1 
@SUBSTRUCTURE
   1  AM15    1
@COMMENT
COMMENT N-OH,N-Mepropionamide, ONC=O c CCC=O c
@MOLECULE
AM15D
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AM15 -0.2845
   2 N1       0.0000     0.0000     1.4461 N.3      1  AM15 -0.3085
   3 C3       1.0888     0.0000     2.2708 C.2      1  AM15  0.7500
   4 C4       2.3173    -0.7439     1.8076 C.3      1  AM15 -0.4178
   5 O1      -1.0652     0.8056     1.9169 O.3      1  AM15 -0.6082
   6 H1       0.7470    -0.7058    -0.3587 H        1  AM15  0.1786
   7 H2      -0.9853    -0.3266    -0.3346 H        1  AM15  0.2091
   8 H3       0.2004     1.0012    -0.3955 H        1  AM15  0.1840
   9 O2       0.9897     0.4995     3.4046 O.2      1  AM15 -0.6630
  10 C2       2.1024    -2.2590     1.8270 C.3      1  AM15 -0.4927
  11 H7       2.6283    -0.4083     0.8132 H        1  AM15  0.1852
  12 H8       3.1058    -0.4638     2.5093 H        1  AM15  0.2218
  13 H9      -0.7208     1.0372     2.8167 H        1  AM15  0.4994
  14 H4       3.0298    -2.7810     1.5786 H        1  AM15  0.1793
  15 H5       1.7855    -2.5789     2.8225 H        1  AM15  0.1925
  16 H6       1.3340    -2.5658     1.1138 H        1  AM15  0.1746
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   13 1 
  13   10   16 1 
  14   10   15 1 
  15   10   14 1 
@SUBSTRUCTURE
   1  AM15    1
@COMMENT
COMMENT N-OH,N-Mepropionamide, ONC=O c CCC=O sk
@MOLECULE
AM16A
   19    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM16 -0.6583
   2 C2       0.0000     0.0000     1.2400 C.2      1  AM16  0.7649
   3 N1       1.1528     0.0000     1.9623 N.3      1  AM16 -0.7912
   4 C4       2.4583    -0.0007     1.3154 C.3      1  AM16 -0.2205
   5 C5       2.8947    -1.4073     0.9049 C.2      1  AM16  0.7496
   6 O2       3.7603    -2.0289     1.5303 O.2      1  AM16 -0.6395
   7 N2       2.2467    -1.8879    -0.1871 N.3      1  AM16 -0.8076
   8 C3      -1.2810     0.0695     2.0395 C.3      1  AM16 -0.5727
   9 H2       1.1129    -0.1179     2.9660 H        1  AM16  0.4014
  10 H3       1.4551    -1.3495    -0.5313 H        1  AM16  0.4497
  11 C1       2.4542    -3.2528    -0.6327 C.3      1  AM16 -0.2755
  12 H5       2.4030     0.6602     0.4456 H        1  AM16  0.2283
  13 H6       3.1996     0.3822     2.0185 H        1  AM16  0.2211
  14 H1       1.8522    -3.9683    -0.0617 H        1  AM16  0.1654
  15 H4       2.1915    -3.3267    -1.6892 H        1  AM16  0.1705
  16 H7       3.5063    -3.5048    -0.4990 H        1  AM16  0.2082
  17 H8      -1.6351     1.1040     2.0532 H        1  AM16  0.2140
  18 H9      -2.0359    -0.5397     1.5410 H        1  AM16  0.2167
  19 H10     -1.1581    -0.2721     3.0702 H        1  AM16  0.1752
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13    8   19 1 
  14    8   18 1 
  15    8   17 1 
  16   11   16 1 
  17   11   15 1 
  18   11   14 1 
@SUBSTRUCTURE
   1  AM16    1
@COMMENT
COMMENT GLYCINE DIPEPTIDE ANALOG, C7
@MOLECULE
AM16B
   19    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM16 -0.6403
   2 C2       0.0000     0.0000     1.2355 C.2      1  AM16  0.7605
   3 N1       1.1572     0.0000     1.9506 N.3      1  AM16 -0.8247
   4 C4       2.4278     0.0773     1.2797 C.3      1  AM16 -0.1658
   5 C5       3.5169     0.2508     2.3317 C.2      1  AM16  0.7681
   6 O2       3.2500     0.3592     3.5335 O.2      1  AM16 -0.6508
   7 N2       4.7802     0.2727     1.8334 N.3      1  AM16 -0.8014
   8 C3      -1.2726    -0.0576     2.0531 C.3      1  AM16 -0.5727
   9 H2       1.1873     0.0959     2.9600 H        1  AM16  0.4293
  10 H3       4.9071     0.1895     0.8330 H        1  AM16  0.3915
  11 C1       5.9479     0.4534     2.6775 C.3      1  AM16 -0.2898
  12 H5       2.6137    -0.8276     0.6866 H        1  AM16  0.2079
  13 H6       2.4428     0.9200     0.5756 H        1  AM16  0.2157
  14 H1       6.6460    -0.3784     2.5542 H        1  AM16  0.1748
  15 H4       6.4596     1.3916     2.4456 H        1  AM16  0.1747
  16 H7       5.5973     0.4810     3.7083 H        1  AM16  0.2340
  17 H8      -1.1301     0.2809     3.0823 H        1  AM16  0.1750
  18 H9      -2.0266     0.5614     1.5649 H        1  AM16  0.2089
  19 H10     -1.6405    -1.0872     2.0707 H        1  AM16  0.2051
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    8 1 
   4    3    4 1 
   5    3    9 1 
   6    4    5 1 
   7    4   12 1 
   8    4   13 1 
   9    5    6 2 
  10    5    7 am
  11    7   10 1 
  12    7   11 1 
  13    8   19 1 
  14    8   18 1 
  15    8   17 1 
  16   11   16 1 
  17   11   15 1 
  18   11   14 1 
@SUBSTRUCTURE
   1  AM16    1
@COMMENT
COMMENT GLYCINE DIPEPTIDE, C5
@MOLECULE
AM17A
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM17 -0.6609
   2 C2       0.0000     0.0000     1.2407 C.2      1  AM17  0.7709
   3 N1       1.1497     0.0000     1.9671 N.3      1  AM17 -0.7991
   4 C4       2.4700     0.0102     1.3390 C.3      1  AM17 -0.0624
   5 C5       2.8666    -1.4220     0.9512 C.2      1  AM17  0.7788
   6 O2       3.6620    -2.0882     1.6231 O.2      1  AM17 -0.6478
   7 N2       2.2611    -1.8704    -0.1784 N.3      1  AM17 -0.8150
   8 C3      -1.2841     0.0670     2.0363 C.3      1  AM17 -0.5722
   9 H2       1.1062    -0.1103     2.9731 H        1  AM17  0.3971
  10 H4       1.4897    -1.3112    -0.5373 H        1  AM17  0.4495
  11 C1       2.4112    -3.2518    -0.5977 C.3      1  AM17 -0.2765
  12 H3       2.3693     0.6117     0.4293 H        1  AM17  0.2298
  13 C13      3.4900     0.6265     2.2787 C.3      1  AM17 -0.4881
  14 H5       4.4660     0.6730     1.7913 H        1  AM17  0.1910
  15 H6       3.1840     1.6376     2.5597 H        1  AM17  0.1690
  16 H7       3.6024     0.0087     3.1725 H        1  AM17  0.1896
  17 H1       1.7569    -3.9269    -0.0349 H        1  AM17  0.1653
  18 H8       2.1764    -3.3279    -1.6605 H        1  AM17  0.1708
  19 H9       3.4445    -3.5550    -0.4287 H        1  AM17  0.2069
  20 H10     -1.6559     1.0953     2.0230 H        1  AM17  0.2131
  21 H11     -2.0278    -0.5664     1.5510 H        1  AM17  0.2155
  22 H12     -1.1587    -0.2474     3.0753 H        1  AM17  0.1746
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
  13    8   22 1 
  14    8   21 1 
  15    8   20 1 
  16   11   19 1 
  17   11   18 1 
  18   11   17 1 
  19   13   16 1 
  20   13   15 1 
  21   13   14 1 
@SUBSTRUCTURE
   1  AM17    1
@COMMENT
COMMENT ALANINE DIPEPTIDE, C7EQ
@MOLECULE
AM17B
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM17 -0.6461
   2 C2       0.0000     0.0000     1.2365 C.2      1  AM17  0.7641
   3 N1       1.1528     0.0000     1.9596 N.3      1  AM17 -0.8249
   4 C4       2.4421    -0.0484     1.3095 C.3      1  AM17 -0.0309
   5 C5       3.4393    -0.5728     2.3381 C.2      1  AM17  0.7868
   6 O2       3.2110    -0.5053     3.5523 O.2      1  AM17 -0.6582
   7 N2       4.5955    -1.0582     1.8161 N.3      1  AM17 -0.7990
   8 C3      -1.2773     0.0476     2.0479 C.3      1  AM17 -0.5728
   9 H2       1.1671    -0.0593     2.9725 H        1  AM17  0.4272
  10 H4       4.6726    -1.1414     0.8109 H        1  AM17  0.3913
  11 C1       5.6768    -1.5541     2.6489 C.3      1  AM17 -0.2891
  12 H3       2.3695    -0.7406     0.4608 H        1  AM17  0.2156
  13 C13      2.8670     1.3296     0.7924 C.3      1  AM17 -0.4824
  14 H5       3.8323     1.2821     0.2789 H        1  AM17  0.1547
  15 H6       2.1108     1.6884     0.0917 H        1  AM17  0.2161
  16 H7       2.9473     2.0274     1.6303 H        1  AM17  0.1775
  17 H1       5.7774    -2.6399     2.5633 H        1  AM17  0.1745
  18 H8       6.6217    -1.0812     2.3702 H        1  AM17  0.1739
  19 H9       5.4318    -1.2992     3.6791 H        1  AM17  0.2327
  20 H10     -1.6608     1.0718     2.0508 H        1  AM17  0.2044
  21 H11     -2.0195    -0.5877     1.5623 H        1  AM17  0.2089
  22 H12     -1.1356    -0.2773     3.0814 H        1  AM17  0.1758
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
  13    8   22 1 
  14    8   21 1 
  15    8   20 1 
  16   11   19 1 
  17   11   18 1 
  18   11   17 1 
  19   13   16 1 
  20   13   15 1 
  21   13   14 1 
@SUBSTRUCTURE
   1  AM17    1
@COMMENT
COMMENT ALANINE DIPEPTIDE, C5
@MOLECULE
AM17C
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM17 -0.6657
   2 C2       0.0000     0.0000     1.2414 C.2      1  AM17  0.7751
   3 N1       1.1322     0.0000     1.9937 N.3      1  AM17 -0.8124
   4 C4       2.5106    -0.0770     1.4909 C.3      1  AM17 -0.0496
   5 C5       2.9926     1.2344     0.8543 C.2      1  AM17  0.7693
   6 O2       3.9584     1.8466     1.3273 O.2      1  AM17 -0.6483
   7 N2       2.3343     1.6259    -0.2618 N.3      1  AM17 -0.8212
   8 C3      -1.2959    -0.0541     2.0224 C.3      1  AM17 -0.5752
   9 H2       1.0216     0.0765     2.9964 H        1  AM17  0.3990
  10 H4       1.4816     1.1298    -0.5139 H        1  AM17  0.4654
  11 C1       2.6907     2.8718    -0.9148 C.3      1  AM17 -0.2672
  12 H3       3.1383    -0.1783     2.3801 H        1  AM17  0.2222
  13 C13      2.7337    -1.2861     0.5840 C.3      1  AM17 -0.4958
  14 H5       3.7822    -1.3120     0.2737 H        1  AM17  0.1823
  15 H6       2.5069    -2.2068     1.1290 H        1  AM17  0.1691
  16 H7       2.1005    -1.2360    -0.3008 H        1  AM17  0.2141
  17 H1       2.1453     2.9376    -1.8570 H        1  AM17  0.1681
  18 H8       2.4455     3.7387    -0.2927 H        1  AM17  0.1721
  19 H9       3.7639     2.8898    -1.1128 H        1  AM17  0.1937
  20 H10     -1.1996     0.3392     3.0375 H        1  AM17  0.1754
  21 H11     -2.0492     0.5182     1.4802 H        1  AM17  0.2180
  22 H12     -1.6339    -1.0927     2.0805 H        1  AM17  0.2116
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
  13    8   22 1 
  14    8   21 1 
  15    8   20 1 
  16   11   19 1 
  17   11   18 1 
  18   11   17 1 
  19   13   16 1 
  20   13   15 1 
  21   13   14 1 
@SUBSTRUCTURE
   1  AM17    1
@COMMENT
COMMENT ALANINE DIPEPTIDE, C7AX
@MOLECULE
AM17D
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM17 -0.6113
   2 C2       0.0000     0.0000     1.2310 C.2      1  AM17  0.7548
   3 N1       1.1619     0.0000     1.9734 N.3      1  AM17 -0.8303
   4 C4       2.4445    -0.2841     1.3249 C.3      1  AM17 -0.0227
   5 C5       3.5043    -0.5636     2.3817 C.2      1  AM17  0.7400
   6 O2       4.3907    -1.4017     2.2139 O.2      1  AM17 -0.6235
   7 N2       3.4061     0.1996     3.5169 N.3      1  AM17 -0.7939
   8 C3      -1.2741    -0.0039     2.0509 C.3      1  AM17 -0.5861
   9 H2       1.0754    -0.3184     2.9336 H        1  AM17  0.3918
  10 H4       2.8294     1.0314     3.4656 H        1  AM17  0.3934
  11 C1       4.4762     0.1639     4.5022 C.3      1  AM17 -0.2784
  12 H3       2.3684    -1.1886     0.7103 H        1  AM17  0.2309
  13 C13      2.9015     0.8806     0.4437 C.3      1  AM17 -0.4977
  14 H5       3.8803     0.6489     0.0142 H        1  AM17  0.1865
  15 H6       2.1816     1.0364    -0.3593 H        1  AM17  0.2326
  16 H7       2.9806     1.7969     1.0361 H        1  AM17  0.1501
  17 H1       5.3692     0.6965     4.1585 H        1  AM17  0.1770
  18 H8       4.1188     0.6124     5.4304 H        1  AM17  0.1698
  19 H9       4.7455    -0.8766     4.6801 H        1  AM17  0.2134
  20 H10     -1.1691     0.5748     2.9722 H        1  AM17  0.1816
  21 H11     -2.0775     0.4127     1.4435 H        1  AM17  0.2200
  22 H12     -1.5386    -1.0328     2.3148 H        1  AM17  0.2019
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
  13    8   22 1 
  14    8   21 1 
  15    8   20 1 
  16   11   19 1 
  17   11   18 1 
  18   11   17 1 
  19   13   16 1 
  20   13   15 1 
  21   13   14 1 
@SUBSTRUCTURE
   1  AM17    1
@COMMENT
COMMENT ALANINE DIPEPTIDE, ALPHA'
@MOLECULE
AM17E
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM17 -0.6085
   2 C2       0.0000     0.0000     1.2300 C.2      1  AM17  0.7516
   3 N1       1.1644     0.0000     1.9733 N.3      1  AM17 -0.8295
   4 C4       2.4460     0.3113     1.3508 C.3      1  AM17 -0.0665
   5 C5       3.5573    -0.6241     1.8357 C.2      1  AM17  0.7762
   6 O2       4.7456    -0.2992     1.7552 O.2      1  AM17 -0.6453
   7 N2       3.1324    -1.8190     2.3277 N.3      1  AM17 -0.7951
   8 C3      -1.2730    -0.0051     2.0501 C.3      1  AM17 -0.5877
   9 H2       1.0785     0.2237     2.9601 H        1  AM17  0.3848
  10 H4       2.1435    -2.0215     2.2574 H        1  AM17  0.4041
  11 C1       4.0690    -2.8687     2.6808 C.3      1  AM17 -0.2827
  12 H3       2.2995     0.1106     0.2833 H        1  AM17  0.2657
  13 C13      2.8394     1.7715     1.5387 C.3      1  AM17 -0.4775
  14 H5       3.8069     1.9593     1.0718 H        1  AM17  0.2134
  15 H6       2.0829     2.4188     1.0878 H        1  AM17  0.1742
  16 H7       2.9261     2.0121     2.6032 H        1  AM17  0.1540
  17 H1       3.7191    -3.3963     3.5708 H        1  AM17  0.1665
  18 H8       4.2004    -3.5874     1.8651 H        1  AM17  0.1720
  19 H9       5.0285    -2.3961     2.8884 H        1  AM17  0.2251
  20 H10     -1.5490     1.0238     2.3014 H        1  AM17  0.2046
  21 H11     -2.0717    -0.4384     1.4483 H        1  AM17  0.2212
  22 H12     -1.1624    -0.5704     2.9792 H        1  AM17  0.1793
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
  13    8   22 1 
  14    8   21 1 
  15    8   20 1 
  16   11   19 1 
  17   11   18 1 
  18   11   17 1 
  19   13   16 1 
  20   13   15 1 
  21   13   14 1 
@SUBSTRUCTURE
   1  AM17    1
@COMMENT
COMMENT ALANINE DIPEPTIDE, BETA-2
@MOLECULE
AM17F
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  AM17 -0.6041
   2 C2       0.0000     0.0000     1.2312 C.2      1  AM17  0.7367
   3 N1       1.1713     0.0000     1.9588 N.3      1  AM17 -0.8195
   4 C4       2.4390    -0.3577     1.3154 C.3      1  AM17 -0.0457
   5 C5       2.8091     0.6412     0.2096 C.2      1  AM17  0.8001
   6 O2       3.4902     0.2970    -0.7573 O.2      1  AM17 -0.6424
   7 N2       2.4528     1.9338     0.4536 N.3      1  AM17 -0.7785
   8 C3      -1.2691     0.0192     2.0568 C.3      1  AM17 -0.5878
   9 H2       1.0923    -0.2090     2.9482 H        1  AM17  0.3861
  10 H4       1.7186     2.0736     1.1354 H        1  AM17  0.3945
  11 C1       2.6274     2.9318    -0.5875 C.3      1  AM17 -0.2819
  12 H3       3.2071    -0.2397     2.0910 H        1  AM17  0.2080
  13 C13      2.4629    -1.7887     0.7931 C.3      1  AM17 -0.4840
  14 H5       3.4343    -2.0002     0.3446 H        1  AM17  0.2034
  15 H6       2.2825    -2.4898     1.6135 H        1  AM17  0.1443
  16 H7       1.6954    -1.9159     0.0288 H        1  AM17  0.2119
  17 H1       1.8742     2.8328    -1.3766 H        1  AM17  0.1803
  18 H8       2.5603     3.9258    -0.1418 H        1  AM17  0.1619
  19 H9       3.6133     2.7978    -1.0314 H        1  AM17  0.2088
  20 H10     -1.1599     0.6198     2.9639 H        1  AM17  0.1815
  21 H11     -2.0755     0.4215     1.4437 H        1  AM17  0.2221
  22 H12     -1.5318    -1.0026     2.3487 H        1  AM17  0.2042
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 am
   4    3    9 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5    7 am
  10    5    6 2 
  11    7   11 1 
  12    7   10 1 
  13    8   22 1 
  14    8   21 1 
  15    8   20 1 
  16   11   19 1 
  17   11   18 1 
  18   11   17 1 
  19   13   16 1 
  20   13   15 1 
  21   13   14 1 
@SUBSTRUCTURE
   1  AM17    1
@COMMENT
COMMENT ALANINE DIPEPTIDE, ALPHA-L
@MOLECULE
AR23A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  AR23  0.0440
   2 C2       0.0000     0.0000     1.3994 C.2      1  AR23 -0.2243
   3 C3       1.1961     0.0000     2.1158 C.2      1  AR23 -0.1931
   4 C4       2.4158     0.0088     1.4390 C.2      1  AR23 -0.2103
   5 C5       2.4301     0.0112     0.0442 C.2      1  AR23 -0.1931
   6 C6       1.2305     0.0115    -0.6664 C.2      1  AR23 -0.2244
   7 C7      -1.2924     0.0619    -0.7696 C.3      1  AR23 -0.3424
   8 H1      -0.9493    -0.0126     1.9330 H        1  AR23  0.1949
   9 H2       1.1762    -0.0069     3.2030 H        1  AR23  0.1993
  10 H3       3.3497     0.0060     1.9953 H        1  AR23  0.1980
  11 H4       3.3766     0.0131    -0.4911 H        1  AR23  0.1993
  12 H5       1.2478     0.0084    -1.7553 H        1  AR23  0.1949
  13 H6      -2.0743    -0.4707    -0.2162 H        1  AR23  0.1693
  14 C8      -1.7333     1.5055    -1.0212 C.3      1  AR23 -0.4689
  15 H8      -1.1743    -0.4591    -1.7266 H        1  AR23  0.1693
  16 H7      -0.9721     2.0441    -1.5921 H        1  AR23  0.1643
  17 H9      -2.6728     1.5423    -1.5807 H        1  AR23  0.1589
  18 H10     -1.8765     2.0325    -0.0740 H        1  AR23  0.1643
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    9 1 
   7    3    4 2 
   8    4   10 1 
   9    4    5 1 
  10    5   11 1 
  11    5    6 2 
  12    6   12 1 
  13    7   15 1 
  14    7   14 1 
  15    7   13 1 
  16   14   18 1 
  17   14   17 1 
  18   14   16 1 
@SUBSTRUCTURE
   1  AR23    1
@COMMENT
COMMENT ETHYLBENZENE, C-C-C-C SKEW 
@MOLECULE
AR23T
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  AR23  0.0399
   2 C2       0.0000     0.0000     1.4018 C.2      1  AR23 -0.2244
   3 C3       1.1897     0.0000     2.1247 C.2      1  AR23 -0.1934
   4 C4       2.4139     0.0009     1.4535 C.2      1  AR23 -0.2104
   5 C5       2.4297     0.0010     0.0609 C.2      1  AR23 -0.1937
   6 C6       1.2327     0.0004    -0.6591 C.2      1  AR23 -0.2344
   7 C7      -1.3261    -0.0004    -0.7294 C.3      1  AR23 -0.3215
   8 H1      -0.9514    -0.0001     1.9324 H        1  AR23  0.1934
   9 H2       1.1628    -0.0004     3.2117 H        1  AR23  0.1989
  10 H3       3.3460     0.0015     2.0127 H        1  AR23  0.1976
  11 H4       3.3774     0.0015    -0.4725 H        1  AR23  0.1981
  12 H5       1.2722     0.0005    -1.7444 H        1  AR23  0.2023
  13 H6      -1.9027     0.8738    -0.4015 H        1  AR23  0.1733
  14 C8      -1.2463    -0.0004    -2.2510 C.3      1  AR23 -0.4968
  15 H8      -1.9026    -0.8745    -0.4012 H        1  AR23  0.1734
  16 H7      -0.7237    -0.8856    -2.6230 H        1  AR23  0.1648
  17 H9      -2.2513    -0.0010    -2.6816 H        1  AR23  0.1680
  18 H10     -0.7245     0.8852    -2.6231 H        1  AR23  0.1648
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    9 1 
   8    4    5 1 
   9    4   10 1 
  10    5    6 2 
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15    7   15 1 
  16   14   16 1 
  17   14   17 1 
  18   14   18 1 
@SUBSTRUCTURE
   1  AR23    1
@COMMENT
COMMENT ETHYLBENZENE, C-C-C-C =0 DEG
@MOLECULE
CA01A
    5     4    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  METI -0.5272
   2 C2       0.0000     0.0000     1.2124 C.2      1  METI  0.5423
   3 O3       1.1048     0.0000     1.9891 O.3      1  METI -0.6744
   4 H4      -0.8929     0.0000     1.8481 H        1  METI  0.1918
   5 H5       1.8682     0.0000     1.3746 H        1  METI  0.4675
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    4 1 
   4    3    5 1 
@SUBSTRUCTURE
   1  METI    1
@COMMENT
COMMENT CIS-METHANOIC ACID
@MOLECULE
CA01B
    5     4    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  METI -0.4950
   2 C2       0.0000     0.0000     1.2061 C.2      1  METI  0.5415
   3 O3       1.1438     0.0000     1.9347 O.3      1  METI -0.6640
   4 H4      -0.9170    -0.0001     1.8205 H        1  METI  0.1559
   5 H5       0.9181     0.0010     2.8825 H        1  METI  0.4616
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    4 1 
   4    3    5 1 
@SUBSTRUCTURE
   1  METI    1
@COMMENT
COMMENT TRANS-METHANOIC ACID
@MOLECULE
CA02A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHI -0.5681
   2 C2       0.0000     0.0000     1.5003 C.2      1  ETHI  0.7442
   3 O3       1.2708     0.0000     1.9877 O.3      1  ETHI -0.7024
   4 O4      -0.9792     0.0007     2.2226 O.2      1  ETHI -0.5688
   5 H5       0.5185     0.8878    -0.3686 H        1  ETHI  0.2080
   6 H6       0.5383    -0.8755    -0.3694 H        1  ETHI  0.2078
   7 H7      -1.0271    -0.0108    -0.3598 H        1  ETHI  0.2123
   8 H8       1.1762     0.0011     2.9621 H        1  ETHI  0.4669
@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
CA02B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHI -0.6234
   2 C2       0.0000     0.0000     1.5112 C.2      1  ETHI  0.7741
   3 O3       1.2377     0.0000     2.0911 O.3      1  ETHI -0.7024
   4 O4      -0.9922     0.0004     2.2045 O.2      1  ETHI -0.5366
   5 H5       0.5147     0.8861    -0.3828 H        1  ETHI  0.1984
   6 H6       0.5154    -0.8856    -0.3828 H        1  ETHI  0.1983
   7 H7      -1.0288    -0.0004    -0.3544 H        1  ETHI  0.2309
   8 H8       1.9246    -0.0002     1.4014 H        1  ETHI  0.4607
@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 TRANS-ETHANOIC ACID
@MOLECULE
CA03A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRPI -0.4783
   2 C2       0.0000     0.0000     1.5201 C.3      1  PRPI -0.4128
   3 C3       1.3914     0.0000     2.0926 C.2      1  PRPI  0.7697
   4 O4       1.3644    -0.0012     3.4532 O.3      1  PRPI -0.7141
   5 O5       2.4304     0.0013     1.4572 O.2      1  PRPI -0.5756
   6 H6       0.5141     0.8811    -0.3875 H        1  PRPI  0.1828
   7 H7       0.5149    -0.8807    -0.3875 H        1  PRPI  0.1827
   8 H8      -1.0242    -0.0005    -0.3799 H        1  PRPI  0.1663
   9 H9      -0.5238    -0.8729     1.9243 H        1  PRPI  0.2064
  10 H10     -0.5232     0.8734     1.9241 H        1  PRPI  0.2064
  11 H11      2.3029    -0.0010     3.7331 H        1  PRPI  0.4664
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 2 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    2 1 
   9   10    2 1 
  10   11    4 1 
@SUBSTRUCTURE
   1  PRPI    1
@COMMENT
COMMENT PROPANOIC ACID, C-C-C=O CIS
@MOLECULE
CA03B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRPI -0.4995
   2 C2       0.0000     0.0000     1.5294 C.3      1  PRPI -0.3985
   3 C3       1.3927     0.0000     2.0953 C.2      1  PRPI  0.7586
   4 O4       2.0854    -1.1048     1.7007 O.3      1  PRPI -0.7089
   5 O5       1.8835     0.8566     2.8085 O.2      1  PRPI -0.5748
   6 H6       0.5303     0.8738    -0.3870 H        1  PRPI  0.1768
   7 H7       0.4851    -0.8970    -0.3871 H        1  PRPI  0.1928
   8 H8      -1.0245     0.0319    -0.3778 H        1  PRPI  0.1776
   9 H9      -0.5171    -0.8902     1.9024 H        1  PRPI  0.2005
  10 H10     -0.5061     0.8812     1.9276 H        1  PRPI  0.2087
  11 H11      2.9731    -1.0127     2.1040 H        1  PRPI  0.4668
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 2 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    2 1 
   9   10    2 1 
  10   11    4 1 
@SUBSTRUCTURE
   1  PRPI    1
@COMMENT
COMMENT PROPANOIC ACID, C-C-C=O SKEW
@MOLECULE
CA04A
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CA04 -0.4258
   2 C2       0.0000     0.0000     1.2180 C.2      1  CA04  0.2470
   3 C3       1.2672     0.0000     2.0588 C.2      1  CA04  0.7039
   4 O4       1.2290    -0.0057     3.2769 O.2      1  CA04 -0.5431
   5 O5       2.3828     0.0067     1.3106 O.3      1  CA04 -0.6756
   6 H6       3.1328     0.0040     1.9416 H        1  CA04  0.4777
   7 H7      -0.9182    -0.0009     1.8297 H        1  CA04  0.2159
@BOND
   1    1    2 2 
   2    2    7 1 
   3    2    3 1 
   4    3    5 1 
   5    3    4 2 
   6    5    6 1 
@SUBSTRUCTURE
   1  CA04    1
@COMMENT
COMMENT GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H CIS
@MOLECULE
CA04B
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CA04 -0.4780
   2 C2       0.0000     0.0000     1.2252 C.2      1  CA04  0.2327
   3 C3       1.3107     0.0000     2.0013 C.2      1  CA04  0.7325
   4 O4       1.3384     0.0006     3.2152 O.2      1  CA04 -0.5201
   5 O5       2.3932    -0.0007     1.2091 O.3      1  CA04 -0.7045
   6 H6       2.0642    -0.0009     0.2823 H        1  CA04  0.5004
   7 H7      -0.9164    -0.0006     1.8335 H        1  CA04  0.2371
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    7 1 
   4    3    4 2 
   5    3    5 1 
   6    5    6 1 
@SUBSTRUCTURE
   1  CA04    1
@COMMENT
COMMENT GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS
@MOLECULE
CA05A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CA05 -0.5870
   2 C2       0.0000     0.0000     1.2197 C.2      1  CA05  0.7213
   3 O3       1.1167     0.0000     1.9758 O.3      1  CA05 -0.6987
   4 H4       1.8723     0.0023     1.3521 H        1  CA05  0.4771
   5 C5      -1.2571     0.0191     2.0547 C.3      1  CA05 -0.0382
   6 H6      -1.2558     0.9438     2.6477 H        1  CA05  0.1970
   7 H7      -1.2249    -0.8198     2.7591 H        1  CA05  0.2027
   8 O8      -2.4010    -0.0690     1.2385 O.3      1  CA05 -0.7494
   9 H9      -2.0810     0.0069     0.3193 H        1  CA05  0.4751
@BOND
   1    1    2 2 
   2    2    5 1 
   3    2    3 1 
   4    3    4 1 
   5    5    8 1 
   6    5    7 1 
   7    5    6 1 
   8    8    9 1 
@SUBSTRUCTURE
   1  CA05    1
@COMMENT
COMMENT GLYCOLIC ACID, O=C-C-O CIS
@MOLECULE
CA05B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CA05 -0.5618
   2 C2       0.0000     0.0000     1.2150 C.2      1  CA05  0.7421
   3 O3       1.1347     0.0000     1.9657 O.3      1  CA05 -0.7252
   4 H4       1.8799    -0.0186     1.3305 H        1  CA05  0.4763
   5 C5      -1.2291     0.0800     2.0949 C.3      1  CA05 -0.0780
   6 H6      -2.0396    -0.4458     1.5897 H        1  CA05  0.2222
   7 H7      -1.5089     1.1430     2.1589 H        1  CA05  0.1903
   8 O8      -1.0650    -0.5097     3.3680 O.3      1  CA05 -0.7276
   9 H9      -0.2417    -0.1543     3.7444 H        1  CA05  0.4618
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    5 1 
   4    3    4 1 
   5    5    6 1 
   6    5    7 1 
   7    5    8 1 
   8    8    9 1 
@SUBSTRUCTURE
   1  CA05    1
@COMMENT
COMMENT GLYCOLIC ACID, O=C-C-O SKEW
@MOLECULE
CA07A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  PPEN -0.5854
   2 C2       0.0000     0.0000     1.2204 C.2      1  PPEN  0.7819
   3 C3       1.2213     0.0000     2.0496 C.2      1  PPEN -0.2613
   4 C4       1.2110     0.0001     3.3877 C.2      1  PPEN -0.3433
   5 O5      -1.1465     0.0000     1.9532 O.3      1  PPEN -0.7267
   6 H6      -1.8697     0.0000     1.2939 H        1  PPEN  0.4699
   7 H7       0.2825     0.0001     3.9465 H        1  PPEN  0.2295
   8 H8       2.1368     0.0001     3.9530 H        1  PPEN  0.2049
   9 H9       2.1456     0.0000     1.4815 H        1  PPEN  0.2305
@BOND
   1    1    2 2 
   2    2    5 1 
   3    2    3 1 
   4    3    9 1 
   5    3    4 2 
   6    4    8 1 
   7    4    7 1 
   8    5    6 1 
@SUBSTRUCTURE
   1  PPEN    1
@COMMENT
COMMENT PROPENOIC ACID, C=C-C=O TRANS
@MOLECULE
CA07B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  PPEN -0.5934
   2 C2       0.0000     0.0000     1.2193 C.2      1  PPEN  0.7764
   3 C3       1.1937     0.0000     2.0931 C.2      1  PPEN -0.2645
   4 C4       2.4175    -0.0002     1.5540 C.2      1  PPEN -0.3340
   5 O5      -1.1421     0.0002     1.9568 O.3      1  PPEN -0.7199
   6 H6      -1.8743    -0.0003     1.3067 H        1  PPEN  0.4683
   7 H7       2.5403    -0.0004     0.4759 H        1  PPEN  0.2340
   8 H8       3.3102    -0.0002     2.1692 H        1  PPEN  0.2040
   9 H9       1.0271     0.0002     3.1650 H        1  PPEN  0.2290
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    5 1 
   4    3    4 2 
   5    3    9 1 
   6    4    7 1 
   7    4    8 1 
   8    5    6 1 
@SUBSTRUCTURE
   1  PPEN    1
@COMMENT
COMMENT PROPENOIC ACID, C=C-C=O CIS
@MOLECULE
CA08A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  CA08 -0.6904
   2 C2       0.0000     0.0000     1.3301 C.2      1  CA08  0.7352
   3 C3       1.4085     0.0000     1.9379 C.2      1  CA08  0.7352
   4 O4       1.4085    -0.0002     3.2680 O.3      1  CA08 -0.6904
   5 O5       2.4020     0.0002     1.2318 O.2      1  CA08 -0.5558
   6 O6      -0.9935    -0.0001     2.0362 O.2      1  CA08 -0.5558
   7 H7       0.9447     0.0002    -0.2783 H        1  CA08  0.5109
   8 H8       0.4638    -0.0003     3.5463 H        1  CA08  0.5109
@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, HOC=O  TRANS, TRANS
@MOLECULE
CA08B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  CA08 -0.6762
   2 C2       0.0000     0.0000     1.3447 C.2      1  CA08  0.7202
   3 C3       1.4361     0.0000     1.8649 C.2      1  CA08  0.7202
   4 O4       1.4361     0.0030     3.2095 O.3      1  CA08 -0.6762
   5 O5       2.4248    -0.0023     1.1595 O.2      1  CA08 -0.5239
   6 O6      -0.9887     0.0000     2.0500 O.2      1  CA08 -0.5239
   7 H7      -0.9434    -0.0002    -0.2659 H        1  CA08  0.4800
   8 H8       2.3794     0.0024     3.4754 H        1  CA08  0.4800
@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, HOC=O  CIS, CIS
@MOLECULE
CA08C
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  CA08 -0.7067
   2 C2       0.0000     0.0000     1.3426 C.2      1  CA08  0.7568
   3 C3       1.4297     0.0000     1.8974 C.2      1  CA08  0.6990
   4 O4       1.4631    -0.0002     3.2297 O.3      1  CA08 -0.6602
   5 O5       2.4049    -0.0001     1.1585 O.2      1  CA08 -0.5766
   6 O6      -0.9947     0.0000     2.0310 O.2      1  CA08 -0.5027
   7 H7       0.9380     0.0001    -0.2914 H        1  CA08  0.5048
   8 H8       2.4096    -0.0002     3.4867 H        1  CA08  0.4856
@BOND
   1    1    7 1 
   2    1    2 1 
   3    2    6 2 
   4    2    3 1 
   5    3    5 2 
   6    3    4 1 
   7    4    8 1 
@SUBSTRUCTURE
   1  CA08    1
@COMMENT
COMMENT OXALIC ACID, HOC=O CIS, TRANS
@MOLECULE
CA09A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CA09 -0.5615
   2 C2       0.0000     0.0000     1.4924 C.2      1  CA09  0.4339
   3 C3       1.3690     0.0000     2.1905 C.2      1  CA09  0.7477
   4 O4       1.2689     0.0005     3.5275 O.3      1  CA09 -0.7108
   5 O5      -1.0061     0.0000     2.2012 O.2      1  CA09 -0.5419
   6 O6       2.4195    -0.0006     1.5793 O.2      1  CA09 -0.5327
   7 H7       0.5398    -0.8769    -0.3675 H        1  CA09  0.2216
   8 H8      -1.0256     0.0006    -0.3676 H        1  CA09  0.2184
   9 H9       0.5403     0.8766    -0.3676 H        1  CA09  0.2216
  10 H10      0.3040     0.0014     3.7253 H        1  CA09  0.5037
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    5 2 
   7    3    4 1 
   8    3    6 2 
   9    4   10 1 
@SUBSTRUCTURE
   1  CA09    1
@COMMENT
COMMENT PYRUVIC ACID, H-O-C=0 TRANS
@MOLECULE
CA09B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CA09 -0.5605
   2 C2       0.0000     0.0000     1.5005 C.2      1  CA09  0.4474
   3 C3       1.3916     0.0000     2.1436 C.2      1  CA09  0.7157
   4 O4       1.3308    -0.0006     3.4866 O.3      1  CA09 -0.6773
   5 O5      -1.0039    -0.0001     2.1985 O.2      1  CA09 -0.4823
   6 O6       2.4244     0.0004     1.4940 O.2      1  CA09 -0.5535
   7 H7       0.5330     0.8776    -0.3753 H        1  CA09  0.2108
   8 H8       0.5330    -0.8776    -0.3754 H        1  CA09  0.2108
   9 H9      -1.0295    -0.0001    -0.3568 H        1  CA09  0.2140
  10 H10      2.2613    -0.0008     3.7949 H        1  CA09  0.4749
@BOND
   1    1    9 1 
   2    1    8 1 
   3    1    7 1 
   4    1    2 1 
   5    2    5 2 
   6    2    3 1 
   7    3    6 2 
   8    3    4 1 
   9    4   10 1 
@SUBSTRUCTURE
   1  CA09    1
@COMMENT
COMMENT PYRUVIC ACID, H-O-C=O CIS
@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     1.3451 O.3      1  MEFR -0.5858
   3 C3       1.3180     0.0000     1.9312 C.3      1  MEFR -0.1910
   4 O4       0.9857     0.0006    -0.7094 O.2      1  MEFR -0.5392
   5 H5      -1.0369    -0.0005    -0.3595 H        1  MEFR  0.1919
   6 H6       1.8682    -0.8901     1.6245 H        1  MEFR  0.1897
   7 H7       1.8692     0.8887     1.6223 H        1  MEFR  0.1898
   8 H8       1.1510     0.0014     3.0056 H        1  MEFR  0.1883
@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
CE01B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEFR  0.5714
   2 O2       0.0000     0.0000     1.3526 O.3      1  MEFR -0.5719
   3 C3       1.2731     0.0000     2.0112 C.3      1  MEFR -0.1848
   4 O4      -1.0158    -0.0054    -0.6527 O.2      1  MEFR -0.5130
   5 H5       1.0153     0.0064    -0.4358 H        1  MEFR  0.1501
   6 H6       1.3487    -0.9068     2.6120 H        1  MEFR  0.1924
   7 H7       2.0959     0.0310     1.2907 H        1  MEFR  0.1621
   8 H8       1.3211     0.8773     2.6565 H        1  MEFR  0.1936
@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 TRANS-METHYL FORMATE
@MOLECULE
CE01J
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEFR  0.5762
   2 O2       0.0000     0.0000     1.3521 O.3      1  MEFR -0.5702
   3 C3       1.3002     0.0000     1.9637 C.3      1  MEFR -0.2056
   4 O4      -1.0168     0.0000    -0.6527 O.2      1  MEFR -0.5132
   5 H5       1.0145     0.0000    -0.4384 H        1  MEFR  0.1499
   6 H6       1.8635    -0.8953     1.6892 H        1  MEFR  0.1762
   7 H7       1.8635     0.8954     1.6893 H        1  MEFR  0.1762
   8 H8       1.1161     0.0000     3.0356 H        1  MEFR  0.2105
@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 TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180
@MOLECULE
CE01K
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEFR  0.5734
   2 O2       0.0000     0.0000     1.3521 O.3      1  MEFR -0.5708
   3 C3       1.2850     0.0000     1.9903 C.3      1  MEFR -0.1934
   4 O4      -1.0143    -0.0659    -0.6527 O.2      1  MEFR -0.5129
   5 H5       1.0121     0.0777    -0.4367 H        1  MEFR  0.1492
   6 H6       1.6109    -1.0261     2.1749 H        1  MEFR  0.1841
   7 H7       2.0310     0.5217     1.3843 H        1  MEFR  0.1664
   8 H8       1.1575     0.5221     2.9367 H        1  MEFR  0.2040
@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 TRANS-METHYL FORMATE H8-C3-O2-C1 = 150
@MOLECULE
CE01L
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEFR  0.5714
   2 O2       0.0000     0.0000     1.3525 O.3      1  MEFR -0.5717
   3 C3       1.2732     0.0000     2.0108 C.3      1  MEFR -0.1848
   4 O4      -1.0158     0.0011    -0.6529 O.2      1  MEFR -0.5131
   5 H5       1.0154    -0.0013    -0.4358 H        1  MEFR  0.1501
   6 H6       1.3310    -0.8879     2.6410 H        1  MEFR  0.1932
   7 H7       2.0960    -0.0092     1.2897 H        1  MEFR  0.1621
   8 H8       1.3391     0.8967     2.6277 H        1  MEFR  0.1928
@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 TRANS-METHYL FORMATE H8-C3-O2-C1 = 120
@MOLECULE
CE02A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  MEPR -0.6163
   2 C2       0.0000     0.0000     1.5102 C.2      1  MEPR  0.7887
   3 O3       1.2063     0.0000     2.1485 O.3      1  MEPR -0.6056
   4 C4       2.4202    -0.0002     1.3908 C.3      1  MEPR -0.1873
   5 O5      -1.0115     0.0001     2.1813 O.2      1  MEPR -0.5480
   6 H6       0.5071    -0.8825    -0.3979 H        1  MEPR  0.1979
   7 H7      -1.0374    -0.0017    -0.3291 H        1  MEPR  0.2297
   8 H8       0.5041     0.8843    -0.3978 H        1  MEPR  0.1980
   9 H9       3.2160     0.0038     2.1336 H        1  MEPR  0.2070
  10 H10      2.5109    -0.8965     0.7720 H        1  MEPR  0.1680
  11 H11      2.5077     0.8920     0.7658 H        1  MEPR  0.1679
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    2    5 2 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    4 1 
   9   10    4 1 
  10   11    4 1 
@SUBSTRUCTURE
   1  MEPR    1
@COMMENT
COMMENT TRANS-METHYL ACETATE 
@MOLECULE
CE02B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  MEPR -0.5623
   2 C2       0.0000     0.0000     1.5028 C.2      1  MEPR  0.7729
   3 O3       1.2704     0.0000     1.9779 O.3      1  MEPR -0.6157
   4 C4       1.3586     0.0041     3.4146 C.3      1  MEPR -0.1834
   5 O5      -0.9851     0.0020     2.2196 O.2      1  MEPR -0.5809
   6 H6       0.5057     0.8947    -0.3699 H        1  MEPR  0.2039
   7 H7      -1.0277    -0.0230    -0.3591 H        1  MEPR  0.2080
   8 H8       0.5481    -0.8683    -0.3718 H        1  MEPR  0.2037
   9 H9       0.8770     0.8931     3.8239 H        1  MEPR  0.1855
  10 H10      0.8798    -0.8842     3.8286 H        1  MEPR  0.1855
  11 H11      2.4243     0.0063     3.6338 H        1  MEPR  0.1829
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    2    5 2 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    4 1 
   9   10    4 1 
  10   11    4 1 
@SUBSTRUCTURE
   1  MEPR    1
@COMMENT
COMMENT CIS-METHYL ACETATE
@MOLECULE
CE05A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE05 -0.4503
   2 C2       0.0000     0.0000     1.3297 C.2      1  CE05  0.1555
   3 O3       1.2195     0.0000     2.0065 O.3      1  CE05 -0.5921
   4 C4       1.1716     0.0000     3.3647 C.2      1  CE05  0.5599
   5 O5       0.1730     0.0000     4.0499 O.2      1  CE05 -0.5261
   6 H6      -0.9410     0.0000    -0.5338 H        1  CE05  0.1952
   7 H7       0.9217     0.0000    -0.5685 H        1  CE05  0.2022
   8 H8      -0.8772     0.0000     1.9646 H        1  CE05  0.2530
   9 H9       2.2006     0.0000     3.7434 H        1  CE05  0.2028
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    4 1 
   7    4    9 1 
   8    4    5 2 
@SUBSTRUCTURE
   1  CE05    1
@COMMENT
COMMENT VINYL FORMATE, C=C-O-C TRANS
@MOLECULE
CE05B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE05 -0.4353
   2 C2       0.0000     0.0000     1.3342 C.2      1  CE05  0.1467
   3 O3       1.0777     0.0000     2.2194 O.3      1  CE05 -0.6040
   4 C4       2.3685     0.0008     1.7995 C.2      1  CE05  0.5668
   5 O5       2.7776     0.0013     0.6599 O.2      1  CE05 -0.5185
   6 H6      -0.9666     0.0003    -0.4892 H        1  CE05  0.1872
   7 H7       0.8909    -0.0005    -0.6054 H        1  CE05  0.2503
   8 H8      -0.9099     0.0005     1.9224 H        1  CE05  0.2105
   9 H9       3.0044     0.0009     2.6938 H        1  CE05  0.1963
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 1 
   7    4    5 2 
   8    4    9 1 
@SUBSTRUCTURE
   1  CE05    1
@COMMENT
COMMENT VINYL FORMATE, C=C-O-C CIS
@MOLECULE
CE06A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE06  0.5595
   2 O2       0.0000     0.0000     1.3447 O.3      1  CE06 -0.6000
   3 C3       1.3188     0.0000     1.9473 C.3      1  CE06 -0.0116
   4 O4       0.9840    -0.0004    -0.7128 O.2      1  CE06 -0.5414
   5 H5      -1.0373     0.0005    -0.3603 H        1  CE06  0.1902
   6 H6       1.8616    -0.8838     1.6024 H        1  CE06  0.1863
   7 H7       1.8623     0.8831     1.6017 H        1  CE06  0.1863
   8 C2       1.1127     0.0010     3.4424 C.3      1  CE06 -0.4971
   9 H1       2.0804     0.0006     3.9509 H        1  CE06  0.1694
  10 H2       0.5574     0.8879     3.7531 H        1  CE06  0.1793
  11 H3       0.5562    -0.8851     3.7536 H        1  CE06  0.1793
@BOND
   1    1    5 1 
   2    1    4 2 
   3    1    2 1 
   4    2    3 1 
   5    3    8 1 
   6    3    7 1 
   7    3    6 1 
   8    8   11 1 
   9    8   10 1 
  10    8    9 1 
@SUBSTRUCTURE
   1  CE06    1
@COMMENT
COMMENT CIS-ETHYL FORMATE, C-O-C-C ANTI
@MOLECULE
CE06B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE06  0.5602
   2 O2       0.0000     0.0000     1.3454 O.3      1  CE06 -0.6000
   3 C3       1.3140     0.0000     1.9626 C.3      1  CE06 -0.0222
   4 O4       0.9789     0.0041    -0.7202 O.2      1  CE06 -0.5443
   5 H5      -1.0386     0.0009    -0.3561 H        1  CE06  0.1898
   6 H6       1.9652     0.6745     1.4035 H        1  CE06  0.1998
   7 H7       1.1366     0.4073     2.9584 H        1  CE06  0.1848
   8 C2       1.8812    -1.4019     2.0194 C.3      1  CE06 -0.5081
   9 H1       2.8302    -1.3979     2.5632 H        1  CE06  0.1672
  10 H2       1.1891    -2.0709     2.5348 H        1  CE06  0.1744
  11 H3       2.0620    -1.7789     1.0121 H        1  CE06  0.1984
@BOND
   1    1    5 1 
   2    1    4 2 
   3    1    2 1 
   4    2    3 1 
   5    3    8 1 
   6    3    7 1 
   7    3    6 1 
   8    8   11 1 
   9    8   10 1 
  10    8    9 1 
@SUBSTRUCTURE
   1  CE06    1
@COMMENT
COMMENT CIS-ETHYL FORMATE, C-O-C-C GAUCHE
@MOLECULE
CE07A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE08  0.5630
   2 O2       0.0000     0.0000     1.3448 O.3      1  CE08 -0.6128
   3 C3       1.3138     0.0000     1.9816 C.3      1  CE08  0.1363
   4 O4       0.9765     0.0038    -0.7242 O.2      1  CE08 -0.5459
   5 H5      -1.0394    -0.0087    -0.3556 H        1  CE08  0.1884
   6 H6       1.9691    -0.6395     1.3837 H        1  CE08  0.2017
   7 C4       1.8523     1.4164     2.0084 C.3      1  CE08 -0.4998
   8 C2       1.0910    -0.5885     3.3572 C.3      1  CE08 -0.4828
   9 H1       2.0394    -0.6427     3.8985 H        1  CE08  0.1662
  10 H2       0.3989     0.0360     3.9276 H        1  CE08  0.1738
  11 H3       0.6729    -1.5947     3.2833 H        1  CE08  0.1788
  12 H4       2.8183     1.4412     2.5208 H        1  CE08  0.1651
  13 H7       1.9903     1.7923     0.9934 H        1  CE08  0.1994
  14 H8       1.1570     2.0688     2.5431 H        1  CE08  0.1685
@BOND
   1    1    2 1 
   2    1    4 2 
   3    1    5 1 
   4    2    3 1 
   5    3    6 1 
   6    3    7 1 
   7    3    8 1 
   8    7   14 1 
   9    7   13 1 
  10    7   12 1 
  11    8    9 1 
  12    8   10 1 
  13    8   11 1 
@SUBSTRUCTURE
   1  CE08    1
@COMMENT
COMMENT ISOPROPYL FORMATE, C-C-O-C = G, A
@MOLECULE
CE07B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE08  0.5684
   2 O2       0.0000     0.0000     1.3424 O.3      1  CE08 -0.6227
   3 C3       1.2795     0.0000     2.0528 C.3      1  CE08  0.1628
   4 O4       0.9618     0.0002    -0.7444 O.2      1  CE08 -0.5496
   5 H5      -1.0442    -0.0003    -0.3442 H        1  CE08  0.1857
   6 H6       0.9417     0.0009     3.0926 H        1  CE08  0.1846
   7 C4       2.0581    -1.2753     1.7856 C.3      1  CE08 -0.5142
   8 C2       2.0595     1.2740     1.7833 C.3      1  CE08 -0.5143
   9 H1       2.9094     1.3275     2.4699 H        1  CE08  0.1644
  10 H2       2.4307     1.2950     0.7591 H        1  CE08  0.2113
  11 H3       1.4259     2.1479     1.9540 H        1  CE08  0.1741
  12 H4       2.9081    -1.3286     2.4721 H        1  CE08  0.1644
  13 H7       1.4236    -2.1481     1.9580 H        1  CE08  0.1741
  14 H8       2.4291    -1.2986     0.7614 H        1  CE08  0.2111
@BOND
   1    1    2 1 
   2    1    4 2 
   3    1    5 1 
   4    2    3 1 
   5    3    6 1 
   6    3    7 1 
   7    3    8 1 
   8    7   14 1 
   9    7   13 1 
  10    7   12 1 
  11    8    9 1 
  12    8   10 1 
  13    8   11 1 
@SUBSTRUCTURE
   1  CE08    1
@COMMENT
COMMENT ISOPROPYL FORMATE, C-C-O-C = G, G
@MOLECULE
CE08A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE08  0.3910
   2 C2       0.0000     0.0000     1.3904 C.2      1  CE08 -0.2302
   3 C3       1.2193     0.0000     2.0665 C.2      1  CE08 -0.2000
   4 C4       2.4177    -0.0083     1.3523 C.2      1  CE08 -0.2040
   5 C5       2.3955    -0.0088    -0.0431 C.2      1  CE08 -0.2032
   6 C6       1.1836    -0.0017    -0.7318 C.2      1  CE08 -0.2018
   7 O1      -1.2443     0.0828    -0.6386 O.3      1  CE08 -0.6886
   8 H1      -0.9470     0.0076     1.9220 H        1  CE08  0.2181
   9 H2       1.2305     0.0027     3.1532 H        1  CE08  0.2075
  10 H3       3.3667    -0.0116     1.8813 H        1  CE08  0.2049
  11 H4       3.3272    -0.0148    -0.6026 H        1  CE08  0.2087
  12 H5       1.1534     0.0001    -1.8164 H        1  CE08  0.2227
  13 C7      -1.5889    -0.9541    -1.4755 C.2      1  CE08  0.7680
  14 O2      -0.8819    -1.9139    -1.6966 O.2      1  CE08 -0.5526
  15 C9      -2.9543    -0.6977    -2.0447 C.3      1  CE08 -0.5655
  16 H6      -3.6854    -0.6370    -1.2355 H        1  CE08  0.2072
  17 H7      -2.9623     0.2591    -2.5710 H        1  CE08  0.2071
  18 H8      -3.2165    -1.5054    -2.7261 H        1  CE08  0.2107
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    9 1 
   8    4    5 1 
   9    4   10 1 
  10    5    6 2 
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14   13   15 1 
  15   13   14 2 
  16   15   18 1 
  17   15   17 1 
  18   15   16 1 
@SUBSTRUCTURE
   1  CE08    1
@COMMENT
COMMENT PHENYL ACETATE, O=C-O-C CIS
@MOLECULE
CE08B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CE08  0.3669
   2 C2       0.0000     0.0000     1.3928 C.2      1  CE08 -0.2333
   3 C3       1.2192     0.0000     2.0693 C.2      1  CE08 -0.1972
   4 C4       2.4195     0.0092     1.3570 C.2      1  CE08 -0.2055
   5 C5       2.4013     0.0269    -0.0385 C.2      1  CE08 -0.1973
   6 C6       1.1882     0.0269    -0.7261 C.2      1  CE08 -0.2333
   7 O1      -1.2152     0.0651    -0.6809 O.3      1  CE08 -0.6684
   8 H1      -0.9467     0.0131     1.9258 H        1  CE08  0.2276
   9 H2       1.2301    -0.0017     3.1560 H        1  CE08  0.2147
  10 H3       3.3670     0.0119     1.8885 H        1  CE08  0.2110
  11 H4       3.3340     0.0473    -0.5959 H        1  CE08  0.2147
  12 H5       1.1491     0.0606    -1.8114 H        1  CE08  0.2276
  13 C7      -1.8559    -1.1031    -1.0497 C.2      1  CE08  0.7786
  14 O2      -2.9100    -1.0145    -1.6383 O.2      1  CE08 -0.5360
  15 C9      -1.1787    -2.3980    -0.6836 C.3      1  CE08 -0.6133
  16 H6      -0.1872    -2.4610    -1.1373 H        1  CE08  0.2097
  17 H7      -1.0477    -2.4776     0.3977 H        1  CE08  0.2097
  18 H8      -1.8042    -3.2134    -1.0434 H        1  CE08  0.2238
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    9 1 
   7    3    4 2 
   8    4   10 1 
   9    4    5 1 
  10    5   11 1 
  11    5    6 2 
  12    6   12 1 
  13    7   13 1 
  14   13   14 2 
  15   13   15 1 
  16   15   16 1 
  17   15   17 1 
  18   15   18 1 
@SUBSTRUCTURE
   1  CE08    1
@COMMENT
COMMENT PHENYL ACETATE, O=C-O-C TRANS
@MOLECULE
CE10A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CA10  0.7500
   2 O2       0.0000     0.0000     1.2218 O.2      1  CA10 -0.6035
   3 O3       1.1012     0.0000    -0.7665 O.3      1  CA10 -0.6165
   4 C4      -1.2659     0.0004    -0.8274 C.3      1  CA10 -0.0300
   5 C5       2.3419     0.0001    -0.0282 C.3      1  CA10 -0.1905
   6 O6      -2.4033    -0.0008     0.0040 O.3      1  CA10 -0.7546
   7 H7       2.4071     0.8903     0.5978 H        1  CA10  0.1930
   8 H8       2.4073    -0.8900     0.5979 H        1  CA10  0.1930
   9 H9       3.1210     0.0001    -0.7866 H        1  CA10  0.1931
  10 H10     -2.0610     0.0002     0.9188 H        1  CA10  0.4754
  11 H11     -1.2559     0.8848    -1.4767 H        1  CA10  0.1953
  12 H12     -1.2556    -0.8828    -1.4783 H        1  CA10  0.1954
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    4 1 
   4    3    5 1 
   5    4    6 1 
   6    4   11 1 
   7    4   12 1 
   8    5    7 1 
   9    5    8 1 
  10    5    9 1 
  11    6   10 1 
@SUBSTRUCTURE
   1  CA10    1
@COMMENT
COMMENT METHYL GLYCOLATE, O=C-C-O CIS
@MOLECULE
CE10B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CA10  0.7703
   2 O2       0.0000     0.0000     1.2165 O.2      1  CA10 -0.5758
   3 O3       1.1206     0.0000    -0.7618 O.3      1  CA10 -0.6442
   4 C4      -1.2357     0.0809    -0.8737 C.3      1  CA10 -0.0705
   5 C5       2.3497    -0.0299    -0.0083 C.3      1  CA10 -0.1863
   6 O6      -1.0723    -0.4919    -2.1555 O.3      1  CA10 -0.7331
   7 H7       2.4222     0.8521     0.6286 H        1  CA10  0.1912
   8 H8       2.3880    -0.9267     0.6102 H        1  CA10  0.1946
   9 H9       3.1411    -0.0380    -0.7539 H        1  CA10  0.1883
  10 H10     -0.2168    -0.1763    -2.4940 H        1  CA10  0.4622
  11 H11     -2.0407    -0.4553    -0.3699 H        1  CA10  0.2169
  12 H12     -1.5238     1.1424    -0.9264 H        1  CA10  0.1863
@BOND
   1    1    4 1 
   2    1    3 1 
   3    1    2 2 
   4    3    5 1 
   5    4   12 1 
   6    4   11 1 
   7    4    6 1 
   8    5    9 1 
   9    5    8 1 
  10    5    7 1 
  11    6   10 1 
@SUBSTRUCTURE
   1  CA10    1
@COMMENT
COMMENT METHYL GLYCOLATE, O=C-C-O SKEW
@MOLECULE
CJ01A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ01 -0.3876
   2 C2       0.0000     0.0000     1.3413 C.2      1  CJ01 -0.1598
   3 C3       1.2154     0.0000     2.1651 C.2      1  CJ01 -0.1598
   4 C4       2.3303     0.6811     1.8615 C.2      1  CJ01 -0.3876
   5 H5      -0.9235     0.0238    -0.5680 H        1  CJ01  0.1787
   6 H6       0.9265    -0.0372    -0.5645 H        1  CJ01  0.1814
   7 H7      -0.9524    -0.0161     1.8694 H        1  CJ01  0.1873
   8 H8       1.1868    -0.5835     3.0843 H        1  CJ01  0.1873
   9 H9       3.2139     0.6327     2.4884 H        1  CJ01  0.1787
  10 H10      2.3821     1.3162     0.9827 H        1  CJ01  0.1814
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
   8    9    4 1 
   9   10    4 1 
@SUBSTRUCTURE
   1  CJ01    1
@COMMENT
COMMENT GAUCHE-1,3-BUTADIENE
@MOLECULE
CJ01B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ01 -0.4090
   2 C2       0.0000     0.0000     1.3424 C.2      1  CJ01 -0.1400
   3 C3       1.2114     0.0000     2.1506 C.2      1  CJ01 -0.1400
   4 C4       1.2114    -0.0005     3.4930 C.2      1  CJ01 -0.4090
   5 H5      -0.9218     0.0000    -0.5713 H        1  CJ01  0.1827
   6 H6       0.9273     0.0001    -0.5662 H        1  CJ01  0.1776
   7 H7      -0.9477    -0.0001     1.8803 H        1  CJ01  0.1887
   8 H8       2.1591     0.0004     1.6127 H        1  CJ01  0.1887
   9 H9       2.1332    -0.0005     4.0643 H        1  CJ01  0.1827
  10 H10      0.2842    -0.0009     4.0592 H        1  CJ01  0.1776
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
   8    9    4 1 
   9   10    4 1 
@SUBSTRUCTURE
   1  CJ01    1
@COMMENT
COMMENT ANTI-1,3-BUTADIENE
@MOLECULE
CJ01T
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ01 -0.3904
   2 C2       0.0000     0.0000     1.3425 C.2      1  CJ01 -0.1553
   3 C3       1.1820     0.0000     2.2160 C.2      1  CJ01 -0.1553
   4 C4       2.4654     0.0000     1.8218 C.2      1  CJ01 -0.3904
   5 H5      -0.9289    -0.0008    -0.5591 H        1  CJ01  0.1820
   6 H6       0.9163     0.0011    -0.5823 H        1  CJ01  0.1771
   7 H7      -0.9615    -0.0010     1.8525 H        1  CJ01  0.1866
   8 H8       0.9768    -0.0006     3.2849 H        1  CJ01  0.1866
   9 H9       3.2726    -0.0010     2.5457 H        1  CJ01  0.1820
  10 H10      2.7530     0.0009     0.7750 H        1  CJ01  0.1771
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
   8    9    4 1 
   9   10    4 1 
@SUBSTRUCTURE
   1  CJ01    1
@COMMENT
COMMENT CIS-1,3-BUTADIENE, T-STATE
@MOLECULE
CJ02A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ02 -0.3878
   2 C2       0.0000     0.0000     1.3408 C.2      1  CJ02 -0.1623
   3 C3       1.2163     0.0000     2.1730 C.2      1  CJ02  0.0773
   4 C4       2.2792     0.7609     1.8632 C.2      1  CJ02 -0.4285
   5 H5      -0.9240     0.0136    -0.5683 H        1  CJ02  0.1778
   6 H6       0.9275    -0.0244    -0.5637 H        1  CJ02  0.1832
   7 H7      -0.9535    -0.0273     1.8699 H        1  CJ02  0.1845
   8 C5       1.1873    -0.8856     3.3888 C.3      1  CJ02 -0.5132
   9 H9       3.1841     0.7432     2.4629 H        1  CJ02  0.1715
  10 H10      2.2647     1.4311     1.0100 H        1  CJ02  0.1803
  11 H1       1.0377    -1.9327     3.1059 H        1  CJ02  0.1756
  12 H2       2.1168    -0.8099     3.9582 H        1  CJ02  0.1740
  13 H3       0.3580    -0.6089     4.0492 H        1  CJ02  0.1679
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3    8 1 
   7    3    4 2 
   8    4   10 1 
   9    4    9 1 
  10    8   13 1 
  11    8   12 1 
  12    8   11 1 
@SUBSTRUCTURE
   1  CJ02    1
@COMMENT
COMMENT 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE
@MOLECULE
CJ02B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ02 -0.4162
   2 C2       0.0000     0.0000     1.3427 C.2      1  CJ02 -0.1519
   3 C3       1.1942     0.0000     2.1905 C.2      1  CJ02  0.1069
   4 C4       1.0609     0.0000     3.5295 C.2      1  CJ02 -0.4441
   5 H5      -0.9291    -0.0004    -0.5596 H        1  CJ02  0.1821
   6 H6       0.9157     0.0004    -0.5814 H        1  CJ02  0.1810
   7 H7      -0.9556    -0.0003     1.8667 H        1  CJ02  0.1886
   8 C5       2.5457    -0.0002     1.5330 C.3      1  CJ02 -0.5244
   9 H9       1.9223    -0.0002     4.1900 H        1  CJ02  0.1770
  10 H10      0.0829     0.0002     4.0020 H        1  CJ02  0.1770
  11 H1       2.6722     0.8816     0.8968 H        1  CJ02  0.1745
  12 H2       3.3412    -0.0003     2.2815 H        1  CJ02  0.1750
  13 H3       2.6721    -0.8820     0.8969 H        1  CJ02  0.1745
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3    8 1 
   7    3    4 2 
   8    4   10 1 
   9    4    9 1 
  10    8   13 1 
  11    8   12 1 
  12    8   11 1 
@SUBSTRUCTURE
   1  CJ02    1
@COMMENT
COMMENT 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS
@MOLECULE
CJ03A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ03 -0.3709
   2 C2       0.0000     0.0000     1.3426 C.2      1  CJ03 -0.0370
   3 C3       1.3326     0.0000     2.0377 C.2      1  CJ03  0.5317
   4 O1       2.3864     0.0001     1.4024 O.2      1  CJ03 -0.5660
   5 C5       1.3454    -0.0002     3.5494 C.3      1  CJ03 -0.5782
   6 H1      -0.9229     0.0004    -0.5716 H        1  CJ03  0.1869
   7 H2       0.9380    -0.0005    -0.5442 H        1  CJ03  0.2327
   8 C4      -1.2658     0.0006     2.1546 C.3      1  CJ03 -0.5177
   9 H4       0.8310    -0.8817     3.9440 H        1  CJ03  0.1867
  10 H5       2.3813    -0.0003     3.8886 H        1  CJ03  0.2134
  11 H6       0.8311     0.8811     3.9444 H        1  CJ03  0.1867
  12 H3      -1.3328     0.8822     2.7995 H        1  CJ03  0.1744
  13 H7      -2.1375     0.0001     1.4962 H        1  CJ03  0.1828
  14 H8      -1.3329    -0.8802     2.8007 H        1  CJ03  0.1744
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    5 1 
   8    5    9 1 
   9    5   10 1 
  10    5   11 1 
  11    8   14 1 
  12    8   13 1 
  13    8   12 1 
@SUBSTRUCTURE
   1  CJ03    1
@COMMENT
COMMENT 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS
@MOLECULE
CJ03B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ03 -0.4144
   2 C2       0.0000     0.0000     1.3441 C.2      1  CJ03 -0.0156
   3 C3       1.2727     0.0000     2.1222 C.2      1  CJ03  0.5306
   4 O1       1.2282    -0.0003     3.3544 O.2      1  CJ03 -0.5559
   5 C5       2.6014     0.0003     1.3990 C.3      1  CJ03 -0.5810
   6 H1      -0.9295    -0.0001    -0.5615 H        1  CJ03  0.1974
   7 H2       0.9139     0.0001    -0.5834 H        1  CJ03  0.1935
   8 C4      -1.2571    -0.0001     2.1628 C.3      1  CJ03 -0.4880
   9 H4       2.7007     0.8841     0.7627 H        1  CJ03  0.1887
  10 H5       3.3946     0.0002     2.1465 H        1  CJ03  0.2141
  11 H6       2.7009    -0.8831     0.7622 H        1  CJ03  0.1887
  12 H3      -1.2907     0.8763     2.8148 H        1  CJ03  0.1898
  13 H7      -2.1401    -0.0001     1.5198 H        1  CJ03  0.1623
  14 H8      -1.2906    -0.8767     2.8147 H        1  CJ03  0.1898
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    5 1 
   8    5    9 1 
   9    5   10 1 
  10    5   11 1 
  11    8   14 1 
  12    8   13 1 
  13    8   12 1 
@SUBSTRUCTURE
   1  CJ03    1
@COMMENT
COMMENT 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS
@MOLECULE
CJ04A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ04 -0.3787
   2 C2       0.0000     0.0000     1.3402 C.2      1  CJ04 -0.0310
   3 C3       1.3404     0.0000     2.0204 C.2      1  CJ04  0.7563
   4 O1       2.4047     0.0638     1.4061 O.2      1  CJ04 -0.6342
   5 N1       1.3068    -0.0299     3.3920 N.3      1  CJ04 -0.9280
   6 H1      -0.9242     0.0046    -0.5691 H        1  CJ04  0.1864
   7 H2       0.9383     0.0002    -0.5428 H        1  CJ04  0.2379
   8 C4      -1.2623     0.0050     2.1571 C.3      1  CJ04 -0.5392
   9 H4       0.4856    -0.3264     3.8969 H        1  CJ04  0.3921
  10 H5       2.2008    -0.1592     3.8482 H        1  CJ04  0.3957
  11 H3      -1.2906     0.8578     2.8427 H        1  CJ04  0.1853
  12 H6      -2.1361     0.0669     1.5049 H        1  CJ04  0.1903
  13 H7      -1.3638    -0.9091     2.7537 H        1  CJ04  0.1670
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    5 am
   8    5    9 1 
   9    5   10 1 
  10    8   13 1 
  11    8   12 1 
  12    8   11 1 
@SUBSTRUCTURE
   1  CJ04    1
@COMMENT
COMMENT 2-METHYLPROPENAMIDE, C=C-C=O CIS
@MOLECULE
CJ04B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ04 -0.4171
   2 C2       0.0000     0.0000     1.3423 C.2      1  CJ04 -0.0225
   3 C3       1.2815     0.0000     2.1169 C.2      1  CJ04  0.7393
   4 O1       1.3775     0.5655     3.2064 O.2      1  CJ04 -0.6129
   5 N1       2.3449    -0.6321     1.5203 N.3      1  CJ04 -0.9113
   6 H1      -0.9280     0.0413    -0.5621 H        1  CJ04  0.1934
   7 H2       0.9201    -0.0019    -0.5749 H        1  CJ04  0.1980
   8 C4      -1.2404     0.0996     2.1773 C.3      1  CJ04 -0.5001
   9 H4       2.1689    -1.3649     0.8481 H        1  CJ04  0.3844
  10 H5       3.1688    -0.7334     2.1002 H        1  CJ04  0.3932
  11 H3      -1.1875     0.9906     2.8072 H        1  CJ04  0.2111
  12 H6      -2.1327     0.1516     1.5495 H        1  CJ04  0.1676
  13 H7      -1.3306    -0.7595     2.8490 H        1  CJ04  0.1770
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    5 am
   8    5    9 1 
   9    5   10 1 
  10    8   13 1 
  11    8   12 1 
  12    8   11 1 
@SUBSTRUCTURE
   1  CJ04    1
@COMMENT
COMMENT 2-METHYLPROPENAMIDE, C=C-C-O SKEW
@MOLECULE
CJ05A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ05 -0.3394
   2 C2       0.0000     0.0000     1.3364 C.2      1  CJ05 -0.2747
   3 C3       1.2909     0.0000     2.0835 C.2      1  CJ05  0.7604
   4 O1       2.3893     0.0546     1.5331 O.2      1  CJ05 -0.6332
   5 N1       1.1564    -0.0253     3.4474 N.3      1  CJ05 -0.9205
   6 H1      -0.9201    -0.0010    -0.5737 H        1  CJ05  0.1953
   7 H2       0.9423     0.0049    -0.5376 H        1  CJ05  0.2361
   8 H3      -0.9311     0.0011     1.8992 H        1  CJ05  0.1954
   9 H4       0.2873    -0.2988     3.8822 H        1  CJ05  0.3850
  10 H5       2.0040    -0.1576     3.9836 H        1  CJ05  0.3956
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    5 am
   7    3    4 2 
   8    5   10 1 
   9    5    9 1 
@SUBSTRUCTURE
   1  CJ05    1
@COMMENT
COMMENT PROPENAMIDE, C=C-C=O CIS
@MOLECULE
CJ05B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ05 -0.3756
   2 C2       0.0000     0.0000     1.3392 C.2      1  CJ05 -0.2419
   3 C3       1.2304     0.0000     2.1778 C.2      1  CJ05  0.7321
   4 O1       1.2517     0.5297     3.2877 O.2      1  CJ05 -0.6101
   5 N1       2.3426    -0.5777     1.6099 N.3      1  CJ05 -0.9090
   6 H1      -0.9255     0.0485    -0.5635 H        1  CJ05  0.2024
   7 H2       0.9211    -0.0161    -0.5738 H        1  CJ05  0.2005
   8 H3      -0.9258     0.0816     1.9010 H        1  CJ05  0.2278
   9 H4       2.2170    -1.3080     0.9230 H        1  CJ05  0.3809
  10 H5       3.1335    -0.6815     2.2338 H        1  CJ05  0.3929
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    5 am
   7    3    4 2 
   8    5   10 1 
   9    5    9 1 
@SUBSTRUCTURE
   1  CJ05    1
@COMMENT
COMMENT PROPENAMIDE, C=C-C=O SKEW
@MOLECULE
CJ06A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ06 -0.3311
   2 C2       0.0000     0.0000     1.3389 C.2      1  CJ06 -0.2703
   3 C3       1.2812     0.0000     2.1016 C.2      1  CJ06  0.5337
   4 O1       2.3713     0.0004     1.5329 O.2      1  CJ06 -0.5665
   5 C5       1.1672    -0.0002     3.6066 C.3      1  CJ06 -0.5767
   6 H1      -0.9184     0.0001    -0.5766 H        1  CJ06  0.1958
   7 H2       0.9421    -0.0001    -0.5390 H        1  CJ06  0.2315
   8 H3      -0.9307    -0.0003     1.9018 H        1  CJ06  0.1985
   9 H4       0.6113    -0.8812     3.9436 H        1  CJ06  0.1869
  10 H5       2.1633    -0.0017     4.0491 H        1  CJ06  0.2111
  11 H6       0.6138     0.8823     3.9439 H        1  CJ06  0.1870
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    5 1 
   7    3    4 2 
   8    5   11 1 
   9    5   10 1 
  10    5    9 1 
@SUBSTRUCTURE
   1  CJ06    1
@COMMENT
COMMENT BUT-1-ENE-3-ONE, C=C-C=O CIS
@MOLECULE
CJ06B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ06 -0.3742
   2 C2       0.0000     0.0000     1.3407 C.2      1  CJ06 -0.2318
   3 C3       1.2187     0.0000     2.1857 C.2      1  CJ06  0.5304
   4 O1       1.1041     0.0012     3.4123 O.2      1  CJ06 -0.5564
   5 C5       2.5780    -0.0014     1.5240 C.3      1  CJ06 -0.5822
   6 H1      -0.9276     0.0003    -0.5626 H        1  CJ06  0.2049
   7 H2       0.9168    -0.0003    -0.5801 H        1  CJ06  0.1964
   8 H3      -0.9327     0.0009     1.8993 H        1  CJ06  0.2227
   9 H4       2.7035     0.8820     0.8913 H        1  CJ06  0.1877
  10 H5       3.3394    -0.0019     2.3036 H        1  CJ06  0.2149
  11 H6       2.7021    -0.8851     0.8915 H        1  CJ06  0.1877
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3    5 1 
   7    3    4 2 
   8    5   11 1 
   9    5   10 1 
  10    5    9 1 
@SUBSTRUCTURE
   1  CJ06    1
@COMMENT
COMMENT BUT-1-ENE-3-ONE, C=C-C=O TRANS
@MOLECULE
CJ07A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ07 -0.3232
   2 C2       0.0000     0.0000     1.3399 C.2      1  CJ07 -0.2760
   3 C3       1.2725     0.0000     2.0976 C.2      1  CJ07  0.3190
   4 O4       2.3814    -0.0012     1.5728 O.2      1  CJ07 -0.5170
   5 H5      -0.9182     0.0001    -0.5765 H        1  CJ07  0.2003
   6 H6       0.9410    -0.0001    -0.5410 H        1  CJ07  0.2326
   7 H7      -0.9255     0.0002     1.9103 H        1  CJ07  0.2034
   8 H8       1.1784     0.0012     3.2008 H        1  CJ07  0.1608
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
@SUBSTRUCTURE
   1  CJ07    1
@COMMENT
COMMENT CIS-ACROLEIN
@MOLECULE
CJ07B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ07 -0.3701
   2 C2       0.0000     0.0000     1.3406 C.2      1  CJ07 -0.2265
   3 C3       1.2667     0.0000     2.0883 C.2      1  CJ07  0.3173
   4 O4       1.3395     0.0026     3.3120 O.2      1  CJ07 -0.5157
   5 H5      -0.9168     0.0005    -0.5789 H        1  CJ07  0.2099
   6 H6       0.9317    -0.0005    -0.5600 H        1  CJ07  0.1996
   7 H7      -0.9170     0.0006     1.9232 H        1  CJ07  0.2267
   8 H8       2.1828    -0.0023     1.4607 H        1  CJ07  0.1588
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
@SUBSTRUCTURE
   1  CJ07    1
@COMMENT
COMMENT TRANS-ACROLEIN
@MOLECULE
CJ08A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ08 -0.3697
   2 C2       0.0000     0.0000     1.3421 C.2      1  CJ08 -0.0359
   3 C3       1.3087     0.0000     2.0508 C.2      1  CJ08  0.3197
   4 O4       2.4027    -0.0006     1.4974 O.2      1  CJ08 -0.5162
   5 H5      -0.9201     0.0004    -0.5755 H        1  CJ08  0.1918
   6 H6       0.9402    -0.0004    -0.5419 H        1  CJ08  0.2305
   7 C4      -1.2354     0.0003     2.1945 C.3      1  CJ08 -0.5208
   8 H8       1.2466     0.0007     3.1590 H        1  CJ08  0.1594
   9 H1      -1.2673     0.8821     2.8430 H        1  CJ08  0.1783
  10 H2      -2.1363     0.0001     1.5774 H        1  CJ08  0.1847
  11 H3      -1.2674    -0.8809     2.8437 H        1  CJ08  0.1783
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3    8 1 
   7    3    4 2 
   8    7   11 1 
   9    7   10 1 
  10    7    9 1 
@SUBSTRUCTURE
   1  CJ08    1
@COMMENT
COMMENT 2-METHYL-PROPENAL, C=C-C=O CIS
@MOLECULE
CJ08B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ08 -0.4090
   2 C2       0.0000     0.0000     1.34