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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     1.3435 C.2      1  CJ08 -0.0065
   3 C3       1.3060     0.0000     2.0327 C.2      1  CJ08  0.3153
   4 O4       1.4280    -0.0002     3.2536 O.2      1  CJ08 -0.5174
   5 H5      -0.9185    -0.0001    -0.5783 H        1  CJ08  0.2020
   6 H6       0.9309    -0.0001    -0.5613 H        1  CJ08  0.1963
   7 C4      -1.2227     0.0000     2.2074 C.3      1  CJ08 -0.4954
   8 H8       2.1971    -0.0005     1.3711 H        1  CJ08  0.1610
   9 H1      -1.2275     0.8774     2.8595 H        1  CJ08  0.1926
  10 H2      -2.1324    -0.0004     1.6034 H        1  CJ08  0.1684
  11 H3      -1.2274    -0.8773     2.8598 H        1  CJ08  0.1926
@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 TRANS
@MOLECULE
CJ09A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CJ09 -0.5856
   2 C2       0.0000     0.0000     1.2219 C.2      1  CJ09  0.7910
   3 C3       1.2321     0.0000     2.0495 C.2      1  CJ09 -0.0485
   4 C4       1.1614     0.0003     3.3893 C.2      1  CJ09 -0.3833
   5 O5      -1.1514    -0.0001     1.9462 O.3      1  CJ09 -0.7286
   6 H6      -1.8681    -0.0002     1.2795 H        1  CJ09  0.4702
   7 H7       0.2114     0.0004     3.9095 H        1  CJ09  0.2284
   8 H8       2.0635     0.0003     3.9934 H        1  CJ09  0.1968
   9 C1       2.5144    -0.0002     1.2725 C.3      1  CJ09 -0.4903
  10 H1       2.5730     0.8776     0.6238 H        1  CJ09  0.1910
  11 H2       3.3721    -0.0003     1.9482 H        1  CJ09  0.1680
  12 H3       2.5728    -0.8780     0.6238 H        1  CJ09  0.1910
@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 
   9    9   12 1 
  10    9   11 1 
  11    9   10 1 
@SUBSTRUCTURE
   1  CJ09    1
@COMMENT
COMMENT 2-METHYLPROPENOIC ACID, C=C-C=O TRANS
@MOLECULE
CJ09B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CJ09 -0.5939
   2 C2       0.0000     0.0000     1.2200 C.2      1  CJ09  0.7858
   3 C3       1.2002     0.0000     2.1013 C.2      1  CJ09 -0.0505
   4 C4       2.3973     0.0011     1.4964 C.2      1  CJ09 -0.3729
   5 O5      -1.1523     0.0006     1.9453 O.3      1  CJ09 -0.7240
   6 H6      -1.8724     0.0009     1.2812 H        1  CJ09  0.4697
   7 H7       2.4682     0.0014     0.4144 H        1  CJ09  0.2339
   8 H8       3.3192     0.0015     2.0688 H        1  CJ09  0.1951
   9 C1       1.0065    -0.0004     3.5891 C.3      1  CJ09 -0.4912
  10 H1       0.4421    -0.8796     3.9105 H        1  CJ09  0.1879
  11 H2       1.9741    -0.0003     4.0960 H        1  CJ09  0.1720
  12 H3       0.4417     0.8782     3.9112 H        1  CJ09  0.1880
@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 
   9    9   12 1 
  10    9   11 1 
  11    9   10 1 
@SUBSTRUCTURE
   1  CJ09    1
@COMMENT
COMMENT 2-METHYLPROPENOIC ACID, C=C-C=O CIS
@MOLECULE
CJ12A
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ12  0.0073
   2 C2       0.0000     0.0000     1.4029 C.2      1  CJ12 -0.2174
   3 C3       1.1956     0.0000     2.1181 C.2      1  CJ12 -0.1982
   4 C4       2.4164    -0.0113     1.4435 C.2      1  CJ12 -0.2042
   5 C5       2.4305    -0.0246     0.0488 C.2      1  CJ12 -0.1986
   6 C6       1.2344    -0.0257    -0.6660 C.2      1  CJ12 -0.2216
   7 C7      -1.2757     0.0195    -0.7523 C.2      1  CJ12  0.0828
   8 H1      -0.9502    -0.0238     1.9311 H        1  CJ12  0.2090
   9 H2       1.1734    -0.0058     3.2052 H        1  CJ12  0.2013
  10 H3       3.3500    -0.0161     2.0004 H        1  CJ12  0.2009
  11 H4       3.3774    -0.0339    -0.4858 H        1  CJ12  0.2011
  12 C8      -2.3008     0.7872    -0.3451 C.2      1  CJ12 -0.4337
  13 H5       1.2645    -0.0255    -1.7526 H        1  CJ12  0.2043
  14 C9      -1.3771    -0.8518    -1.9753 C.3      1  CJ12 -0.5107
  15 H7      -2.2138     1.4469     0.5122 H        1  CJ12  0.1827
  16 H8      -3.2498     0.7901    -0.8729 H        1  CJ12  0.1733
  17 H6      -1.1164    -1.8881    -1.7387 H        1  CJ12  0.1782
  18 H9      -2.3908    -0.8295    -2.3834 H        1  CJ12  0.1738
  19 H10     -0.6936    -0.5182    -2.7629 H        1  CJ12  0.1697
@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   13 1 
  13    7   14 1 
  14    7   12 2 
  15   12   16 1 
  16   12   15 1 
  17   14   19 1 
  18   14   18 1 
  19   14   17 1 
@SUBSTRUCTURE
   1  CJ12    1
@COMMENT
COMMENT 2-PHENYLPROPENE, C=C-C-C NONPLANAR
@MOLECULE
CJ12J
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ12  0.0086
   2 C2       0.0000     0.0000     1.4064 C.2      1  CJ12 -0.2110
   3 C3       1.1880     0.0000     2.1295 C.2      1  CJ12 -0.2009
   4 C4       2.4181     0.0000     1.4700 C.2      1  CJ12 -0.2031
   5 C5       2.4398    -0.0001     0.0780 C.2      1  CJ12 -0.1966
   6 C6       1.2477    -0.0001    -0.6455 C.2      1  CJ12 -0.2310
   7 C7      -1.2564     0.0000    -0.7912 C.2      1  CJ12  0.1118
   8 H1      -0.9383     0.0000     1.9527 H        1  CJ12  0.2057
   9 H2       1.1526    -0.0001     3.2163 H        1  CJ12  0.2014
  10 H3       3.3460     0.0001     2.0362 H        1  CJ12  0.2020
  11 H4       3.3886    -0.0003    -0.4532 H        1  CJ12  0.2010
  12 C8      -2.4779     0.0001    -0.2271 C.2      1  CJ12 -0.4493
  13 H5       1.3007    -0.0001    -1.7292 H        1  CJ12  0.2085
  14 C9      -1.1393    -0.0001    -2.2938 C.3      1  CJ12 -0.5292
  15 H7      -2.6418     0.0004     0.8442 H        1  CJ12  0.1773
  16 H8      -3.3712    -0.0002    -0.8434 H        1  CJ12  0.1775
  17 H6      -0.6010    -0.8828    -2.6535 H        1  CJ12  0.1743
  18 H9      -2.1312    -0.0001    -2.7512 H        1  CJ12  0.1787
  19 H10     -0.6009     0.8825    -2.6536 H        1  CJ12  0.1743
@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   13 1 
  13    7   14 1 
  14    7   12 2 
  15   12   16 1 
  16   12   15 1 
  17   14   19 1 
  18   14   18 1 
  19   14   17 1 
@SUBSTRUCTURE
   1  CJ12    1
@COMMENT
COMMENT 2-PHENYLPROPENE, PLANAR
@MOLECULE
CJ13A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ13 -0.4171
   2 C2       0.0000     0.0000     1.3430 C.2      1  CJ13 -0.1339
   3 C3       1.2062     0.0000     2.1553 C.2      1  CJ13 -0.1795
   4 C4       1.2033    -0.0001     3.5001 C.2      1  CJ13 -0.1716
   5 C5       2.4312     0.0002     4.3534 C.3      1  CJ13 -0.5115
   6 H6      -0.9222     0.0001    -0.5705 H        1  CJ13  0.1793
   7 H7       0.9269    -0.0001    -0.5666 H        1  CJ13  0.1743
   8 H8      -0.9502    -0.0001     1.8772 H        1  CJ13  0.1854
   9 H9       2.1590     0.0001     1.6236 H        1  CJ13  0.1813
  10 H10      0.2445    -0.0008     4.0201 H        1  CJ13  0.1778
  11 H11      3.3358     0.0008     3.7395 H        1  CJ13  0.1723
  12 H12      2.4613    -0.8802     5.0045 H        1  CJ13  0.1717
  13 H13      2.4606     0.8801     5.0051 H        1  CJ13  0.1717
@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   11 1 
  11    5   12 1 
  12    5   13 1 
@SUBSTRUCTURE
   1  CJ13    1
@COMMENT
COMMENT 1,3-PENTADIENE, C=C-C=C S-TRANS
@MOLECULE
CJ13B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ13 -0.3939
   2 C2       0.0000     0.0000     1.3420 C.2      1  CJ13 -0.1522
   3 C3       1.2093     0.0000     2.1714 C.2      1  CJ13 -0.2038
   4 C4       2.3307    -0.6772     1.8726 C.2      1  CJ13 -0.1502
   5 C5       3.5796    -0.6541     2.6957 C.3      1  CJ13 -0.5124
   6 H6      -0.9236    -0.0308    -0.5678 H        1  CJ13  0.1759
   7 H7       0.9259     0.0433    -0.5652 H        1  CJ13  0.1771
   8 H8      -0.9549     0.0109     1.8668 H        1  CJ13  0.1843
   9 H9       1.1753     0.5767     3.0965 H        1  CJ13  0.1798
  10 H10      2.3407    -1.2982     0.9769 H        1  CJ13  0.1830
  11 H11      3.4560    -0.0240     3.5806 H        1  CJ13  0.1712
  12 H12      4.4254    -0.2659     2.1178 H        1  CJ13  0.1707
  13 H13      3.8551    -1.6609     3.0272 H        1  CJ13  0.1705
@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   13 1 
  11    5   12 1 
  12    5   11 1 
@SUBSTRUCTURE
   1  CJ13    1
@COMMENT
COMMENT 1,3-PENTADIENE, C=C-C=C GAUCHE
@MOLECULE
CJ13C
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CJ13 -0.4113
   2 C2       0.0000     0.0000     1.3437 C.2      1  CJ13 -0.1412
   3 C3       1.2213     0.0000     2.1354 C.2      1  CJ13 -0.1873
   4 C4       1.3110     0.0000     3.4801 C.2      1  CJ13 -0.1741
   5 C5       0.1845    -0.0001     4.4667 C.3      1  CJ13 -0.5139
   6 H6      -0.9221     0.0005    -0.5709 H        1  CJ13  0.1798
   7 H7       0.9269    -0.0005    -0.5668 H        1  CJ13  0.1761
   8 H8      -0.9541     0.0001     1.8654 H        1  CJ13  0.1890
   9 H9       2.1496     0.0001     1.5640 H        1  CJ13  0.1839
  10 H10      2.3099     0.0001     3.9143 H        1  CJ13  0.1798
  11 H11     -0.7954    -0.0015     3.9876 H        1  CJ13  0.1717
  12 H12      0.2407     0.8804     5.1156 H        1  CJ13  0.1738
  13 H13      0.2423    -0.8792     5.1175 H        1  CJ13  0.1738
@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   13 1 
  11    5   12 1 
  12    5   11 1 
@SUBSTRUCTURE
   1  CJ13    1
@COMMENT
COMMENT 1,3-PENTADIENE, C-C=C-C CIS
@MOLECULE
CO03A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PROP -0.4718
   2 C2       0.0000     0.0000     1.5197 C.3      1  PROP -0.4180
   3 C3       1.3843     0.0000     2.1095 C.2      1  PROP  0.3319
   4 O4       2.4135    -0.0010     1.4488 O.2      1  PROP -0.4961
   5 H5       0.5189     0.8795    -0.3853 H        1  PROP  0.1819
   6 H6       0.5172    -0.8804    -0.3854 H        1  PROP  0.1819
   7 H7      -1.0212     0.0010    -0.3874 H        1  PROP  0.1632
   8 H8      -0.5302    -0.8728     1.9244 H        1  PROP  0.1868
   9 H9      -0.5306     0.8725     1.9245 H        1  PROP  0.1867
  10 H10      1.4314     0.0008     3.2183 H        1  PROP  0.1536
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
@SUBSTRUCTURE
   1  PROP    1
@COMMENT
COMMENT CIS-PROPIONALDEHYDE
@MOLECULE
CO03B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PROP -0.5029
   2 C2       0.0000     0.0000     1.5298 C.3      1  PROP -0.4089
   3 C3       1.4032     0.0000     2.0718 C.2      1  PROP  0.3423
   4 O4       1.8535     0.8371     2.8404 O.2      1  PROP -0.4949
   5 H5       0.4594     0.9122    -0.3889 H        1  PROP  0.1811
   6 H6       0.5560    -0.8554    -0.3946 H        1  PROP  0.1667
   7 H7      -1.0200    -0.0568    -0.3862 H        1  PROP  0.1829
   8 H8      -0.5046    -0.9028     1.8979 H        1  PROP  0.1844
   9 H9      -0.5206     0.8708     1.9361 H        1  PROP  0.2058
  10 H10      2.0436    -0.8337     1.7109 H        1  PROP  0.1436
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 2 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
@SUBSTRUCTURE
   1  PROP    1
@COMMENT
COMMENT SKEW-PROPIONALDEHYDE
@MOLECULE
CO05A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  METE -0.4678
   2 C2       0.0000     0.0000     1.5198 C.3      1  METE -0.4101
   3 C3       1.3948     0.0000     2.1138 C.2      1  METE  0.5319
   4 C4       1.4891    -0.0167     3.6229 C.3      1  METE -0.5707
   5 O5       2.3971     0.0119     1.4058 O.2      1  METE -0.5442
   6 H6       0.5173     0.8803    -0.3856 H        1  METE  0.1804
   7 H7       0.5189    -0.8794    -0.3857 H        1  METE  0.1798
   8 H8      -1.0224    -0.0011    -0.3860 H        1  METE  0.1588
   9 H9      -0.5366    -0.8720     1.9167 H        1  METE  0.1813
  10 H10     -0.5351     0.8733     1.9162 H        1  METE  0.1819
  11 H11      1.0072    -0.9144     4.0231 H        1  METE  0.1847
  12 H12      2.5374     0.0008     3.9222 H        1  METE  0.2101
  13 H13      0.9690     0.8476     4.0477 H        1  METE  0.1839
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  METE    1
@COMMENT
COMMENT N-BUTANONE C-C-C=O CIS
@MOLECULE
CO05B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  METE -0.4970
   2 C2       0.0000     0.0000     1.5323 C.3      1  METE -0.3943
   3 C3       1.4248     0.0000     2.0467 C.2      1  METE  0.5311
   4 C4       2.0535    -1.3431     2.3359 C.3      1  METE -0.5763
   5 O5       2.0456     1.0502     2.1830 O.2      1  METE -0.5465
   6 H6       0.5282     0.8804    -0.3730 H        1  METE  0.1918
   7 H7       0.4932    -0.8908    -0.3991 H        1  METE  0.1626
   8 H8      -1.0214     0.0204    -0.3874 H        1  METE  0.1774
   9 H9      -0.5460    -0.8699     1.9124 H        1  METE  0.1686
  10 H10     -0.4869     0.9057     1.9035 H        1  METE  0.2028
  11 H11      1.9193    -2.0250     1.4905 H        1  METE  0.1822
  12 H12      3.1152    -1.2144     2.5471 H        1  METE  0.2092
  13 H13      1.5618    -1.8000     3.2012 H        1  METE  0.1883
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  METE    1
@COMMENT
COMMENT N-BUTANONE C-C-C=O SKEW
@MOLECULE
CO05J
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4678
   2 C2       0.0000     0.0000     1.5200 C.3      1  CO05 -0.4102
   3 C3       1.3947     0.0000     2.1138 C.2      1  CO05  0.5319
   4 C4       1.4890     0.0000     3.6230 C.3      1  CO05 -0.5708
   5 O5       2.3970     0.0000     1.4059 O.2      1  CO05 -0.5441
   6 H6       0.5171     0.8802    -0.3857 H        1  CO05  0.1801
   7 H7       0.5183    -0.8795    -0.3858 H        1  CO05  0.1801
   8 H8      -1.0228    -0.0007    -0.3852 H        1  CO05  0.1587
   9 H9      -0.5358    -0.8726     1.9164 H        1  CO05  0.1816
  10 H10     -0.5355     0.8729     1.9163 H        1  CO05  0.1816
  11 H11      0.9888    -0.8819     4.0356 H        1  CO05  0.1844
  12 H12      2.5375     0.0008     3.9215 H        1  CO05  0.2101
  13 H13      0.9873     0.8808     4.0358 H        1  CO05  0.1843
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 0 DEG
@MOLECULE
CO05K
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4766
   2 C2       0.0000     0.0000     1.5224 C.3      1  CO05 -0.4082
   3 C3       1.4014     0.0000     2.1058 C.2      1  CO05  0.5353
   4 C4       1.5744    -0.6326     3.4662 C.3      1  CO05 -0.5733
   5 O5       2.3387     0.5244     1.5122 O.2      1  CO05 -0.5476
   6 H6       0.5716     0.8483    -0.3781 H        1  CO05  0.1965
   7 H7       0.4628    -0.9117    -0.3853 H        1  CO05  0.1664
   8 H8      -1.0192     0.0579    -0.3896 H        1  CO05  0.1622
   9 H9      -0.5613    -0.8534     1.9193 H        1  CO05  0.1721
  10 H10     -0.5018     0.8977     1.9090 H        1  CO05  0.1936
  11 H11      1.4047    -1.7122     3.3967 H        1  CO05  0.1877
  12 H12      2.5830    -0.4447     3.8348 H        1  CO05  0.2091
  13 H13      0.8370    -0.2342     4.1702 H        1  CO05  0.1827
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 30 DEG
@MOLECULE
CO05L
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4889
   2 C2       0.0000     0.0000     1.5291 C.3      1  CO05 -0.3979
   3 C3       1.4226     0.0000     2.0599 C.2      1  CO05  0.5339
   4 C4       1.8488    -1.1654     2.9186 C.3      1  CO05 -0.5756
   5 O5       2.1890     0.9172     1.7806 O.2      1  CO05 -0.5501
   6 H6       0.5696     0.8557    -0.3666 H        1  CO05  0.1994
   7 H7       0.4605    -0.9113    -0.3917 H        1  CO05  0.1616
   8 H8      -1.0182     0.0601    -0.3914 H        1  CO05  0.1701
   9 H9      -0.5587    -0.8561     1.9200 H        1  CO05  0.1684
  10 H10     -0.4855     0.9101     1.8981 H        1  CO05  0.1996
  11 H11      1.7129    -2.1039     2.3709 H        1  CO05  0.1845
  12 H12      2.8939    -1.0509     3.2068 H        1  CO05  0.2087
  13 H13      1.2197    -1.2208     3.8131 H        1  CO05  0.1863
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 60 DEG
@MOLECULE
CO05M
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4980
   2 C2       0.0000     0.0000     1.5326 C.3      1  CO05 -0.3951
   3 C3       1.4223     0.0000     2.0525 C.2      1  CO05  0.5314
   4 C4       2.0815    -1.3448     2.2551 C.3      1  CO05 -0.5763
   5 O5       2.0163     1.0518     2.2697 O.2      1  CO05 -0.5457
   6 H6       0.5296     0.8791    -0.3746 H        1  CO05  0.1901
   7 H7       0.4894    -0.8921    -0.4004 H        1  CO05  0.1630
   8 H8      -1.0218     0.0239    -0.3862 H        1  CO05  0.1782
   9 H9      -0.5434    -0.8732     1.9097 H        1  CO05  0.1691
  10 H10     -0.4896     0.9032     1.9058 H        1  CO05  0.2034
  11 H11      1.9413    -1.9856     1.3794 H        1  CO05  0.1815
  12 H12      3.1450    -1.2067     2.4509 H        1  CO05  0.2094
  13 H13      1.6179    -1.8541     3.1067 H        1  CO05  0.1891
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 90 DEG
@MOLECULE
CO05N
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.5024
   2 C2       0.0000     0.0000     1.5306 C.3      1  CO05 -0.4028
   3 C3       1.3975     0.0000     2.1138 C.2      1  CO05  0.5375
   4 C4       2.3056    -1.1503     1.7367 C.3      1  CO05 -0.5789
   5 O5       1.7882     0.9063     2.8438 O.2      1  CO05 -0.5438
   6 H6       0.5618     0.8544    -0.3873 H        1  CO05  0.1779
   7 H7       0.4432    -0.9131    -0.4043 H        1  CO05  0.1666
   8 H8      -1.0218     0.0704    -0.3804 H        1  CO05  0.1805
   9 H9      -0.5319    -0.8867     1.8982 H        1  CO05  0.1778
  10 H10     -0.5103     0.8844     1.9201 H        1  CO05  0.2056
  11 H11      2.6747    -1.0132     0.7153 H        1  CO05  0.1942
  12 H12      3.1580    -1.1704     2.4163 H        1  CO05  0.2107
  13 H13      1.7742    -2.1056     1.7691 H        1  CO05  0.1771
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 120 DEG
@MOLECULE
CO05O
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.5005
   2 C2       0.0000     0.0000     1.5262 C.3      1  CO05 -0.4057
   3 C3       1.3667     0.0000     2.1879 C.2      1  CO05  0.5398
   4 C4       2.4962    -0.7239     1.4915 C.3      1  CO05 -0.5832
   5 O5       1.5288     0.5287     3.2838 O.2      1  CO05 -0.5483
   6 H6       0.5240     0.8738    -0.3972 H        1  CO05  0.1698
   7 H7       0.4762    -0.8953    -0.4057 H        1  CO05  0.1664
   8 H8      -1.0251     0.0292    -0.3776 H        1  CO05  0.1792
   9 H9      -0.5186    -0.8971     1.8921 H        1  CO05  0.1914
  10 H10     -0.5465     0.8575     1.9282 H        1  CO05  0.2067
  11 H11      2.7546    -0.2252     0.5526 H        1  CO05  0.1902
  12 H12      3.3661    -0.7345     2.1484 H        1  CO05  0.2116
  13 H13      2.2046    -1.7498     1.2449 H        1  CO05  0.1826
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 150 DEG
@MOLECULE
CO05P
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4980
   2 C2       0.0000     0.0000     1.5242 C.3      1  CO05 -0.4016
   3 C3       1.3533     0.0000     2.2241 C.2      1  CO05  0.5285
   4 C4       2.6180     0.0002     1.3975 C.3      1  CO05 -0.5814
   5 O5       1.3964     0.0000     3.4507 O.2      1  CO05 -0.5492
   6 H6       0.4976     0.8844    -0.4054 H        1  CO05  0.1655
   7 H7       0.4974    -0.8845    -0.4054 H        1  CO05  0.1655
   8 H8      -1.0267     0.0001    -0.3748 H        1  CO05  0.1785
   9 H9      -0.5419    -0.8717     1.9088 H        1  CO05  0.2036
  10 H10     -0.5418     0.8718     1.9088 H        1  CO05  0.2036
  11 H11      2.6588     0.8809     0.7494 H        1  CO05  0.1865
  12 H12      3.4751     0.0002     2.0708 H        1  CO05  0.2121
  13 H13      2.6588    -0.8803     0.7492 H        1  CO05  0.1865
@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 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT N-BUTANONE, C-C-C=O = 180 DEG
@MOLECULE
CO06A
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4898
   2 C2       0.0000     0.0000     1.5339 C.3      1  CO05 -0.2474
   3 C3       1.4452     0.0000     2.0054 C.2      1  CO05  0.5403
   4 C4       2.1075    -1.3448     2.1948 C.3      1  CO05 -0.5718
   5 O5       2.0509     1.0503     2.2003 O.2      1  CO05 -0.5531
   6 H6       0.4835     0.9090    -0.3692 H        1  CO05  0.1850
   7 H7       0.5318    -0.8633    -0.4110 H        1  CO05  0.1641
   8 H8      -1.0254    -0.0238    -0.3794 H        1  CO05  0.1755
   9 H9      -0.4753    -0.9271     1.8805 H        1  CO05  0.1696
  10 C10     -0.7549     1.2027     2.0842 C.3      1  CO05 -0.4697
  11 H11      1.9198    -1.9999     1.3391 H        1  CO05  0.1818
  12 H12      3.1802    -1.2111     2.3372 H        1  CO05  0.2088
  13 H13      1.6832    -1.8352     3.0776 H        1  CO05  0.1896
  14 HC14    -0.2702     2.1263     1.7623 H        1  CO05  0.1922
  15 HC15    -1.7889     1.2019     1.7280 H        1  CO05  0.1581
  16 HC16    -0.7675     1.1956     3.1775 H        1  CO05  0.1668
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3    5 2 
  10    4   11 1 
  11    4   12 1 
  12    4   13 1 
  13   10   14 1 
  14   10   15 1 
  15   10   16 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT METHYL ISOPROPYL KETONE, O=C-C(CH3)2-H TRANS
@MOLECULE
CO06B
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO05 -0.4942
   2 C2       0.0000     0.0000     1.5270 C.3      1  CO05 -0.2476
   3 C3       1.3970     0.0000     2.1245 C.2      1  CO05  0.5468
   4 C4       2.4392     0.9098     1.5112 C.3      1  CO05 -0.5822
   5 O5       1.6636    -0.7048     3.0942 O.2      1  CO05 -0.5516
   6 H6       0.4177     0.9288    -0.3991 H        1  CO05  0.1622
   7 H7       0.5771    -0.8376    -0.4032 H        1  CO05  0.1726
   8 H8      -1.0245    -0.0891    -0.3730 H        1  CO05  0.1755
   9 H9      -0.4668    -0.9210     1.8932 H        1  CO05  0.2040
  10 C10     -0.7832     1.1928     2.0856 C.3      1  CO05 -0.4932
  11 H11      2.0401     1.9083     1.3128 H        1  CO05  0.1810
  12 H12      3.2908     0.9768     2.1889 H        1  CO05  0.2109
  13 H13      2.7775     0.4966     0.5555 H        1  CO05  0.1932
  14 HC14    -0.3417     2.1415     1.7649 H        1  CO05  0.1588
  15 HC15    -1.8162     1.1669     1.7265 H        1  CO05  0.1755
  16 HC16    -0.7996     1.1708     3.1786 H        1  CO05  0.1884
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3    5 2 
  10    4   11 1 
  11    4   12 1 
  12    4   13 1 
  13   10   14 1 
  14   10   15 1 
  15   10   16 1 
@SUBSTRUCTURE
   1  CO05    1
@COMMENT
COMMENT METHYL ISPROPYL KETONE, O=C-C(CH3)2-H CIS
@MOLECULE
CO07A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO07 -0.2966
   2 C2       0.0000     0.0000     1.5206 C.3      1  CO07 -0.4212
   3 C3       1.3779     0.0000     2.1247 C.2      1  CO07  0.3332
   4 O4       2.4145    -0.0011     1.4751 O.2      1  CO07 -0.4974
   5 H5       0.5552     0.8732    -0.3560 H        1  CO07  0.1792
   6 H6       0.5547    -0.8737    -0.3557 H        1  CO07  0.1793
   7 C4      -1.4108     0.0002    -0.5764 C.3      1  CO07 -0.4824
   8 H8      -0.5378    -0.8732     1.9180 H        1  CO07  0.1850
   9 H9      -0.5380     0.8730     1.9181 H        1  CO07  0.1849
  10 H10      1.4143     0.0007     3.2342 H        1  CO07  0.1545
  11 H1      -1.3902    -0.0001    -1.6694 H        1  CO07  0.1703
  12 H2      -1.9690    -0.8834    -0.2522 H        1  CO07  0.1556
  13 H3      -1.9684     0.8842    -0.2527 H        1  CO07  0.1556
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   10 1 
   9    3    4 2 
  10    7   13 1 
  11    7   12 1 
  12    7   11 1 
@SUBSTRUCTURE
   1  CO07    1
@COMMENT
COMMENT BUTYRALDEHYDE, C-C-C-C ANTI
@MOLECULE
CO07B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO07 -0.3002
   2 C2       0.0000     0.0000     1.5229 C.3      1  CO07 -0.4220
   3 C3       1.3755     0.0000     2.1358 C.2      1  CO07  0.3315
   4 O4       2.4175    -0.1114     1.5042 O.2      1  CO07 -0.4990
   5 H5       0.6479    -0.8082    -0.3523 H        1  CO07  0.1855
   6 H6      -1.0123    -0.2249    -0.3525 H        1  CO07  0.1613
   7 C4       0.4666     1.3263    -0.5907 C.3      1  CO07 -0.4910
   8 H8      -0.5206    -0.8821     1.9241 H        1  CO07  0.1926
   9 H9      -0.5484     0.8648     1.9223 H        1  CO07  0.1830
  10 H10      1.4024     0.0895     3.2420 H        1  CO07  0.1551
  11 H1       0.4279     1.3022    -1.6830 H        1  CO07  0.1642
  12 H2      -0.1713     2.1490    -0.2525 H        1  CO07  0.1472
  13 H3       1.4947     1.5413    -0.2946 H        1  CO07  0.1920
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   10 1 
   9    3    4 2 
  10    7   13 1 
  11    7   12 1 
  12    7   11 1 
@SUBSTRUCTURE
   1  CO07    1
@COMMENT
COMMENT BUTYRALDEHYDE, C-C-C-C GAUCHE
@MOLECULE
CO08A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CO08 -0.0982
   2 C2       0.0000     0.0000     1.4955 C.3      1  CO08 -0.4678
   3 C3       1.3869     0.0000     2.0914 C.2      1  CO08  0.3327
   4 O4       2.4184     0.0779     1.4408 O.2      1  CO08 -0.4888
   5 H5       0.5958     0.7707    -0.4825 H        1  CO08  0.2082
   6 C4      -0.6758    -0.8823    -0.7417 C.2      1  CO08 -0.3977
   7 H8      -0.5464    -0.8654     1.8938 H        1  CO08  0.1995
   8 H9      -0.5170     0.8856     1.8972 H        1  CO08  0.2007
   9 H10      1.4238    -0.0648     3.1987 H        1  CO08  0.1558
  10 H2      -0.6556    -0.8461    -1.8254 H        1  CO08  0.1842
  11 H3      -1.2692    -1.6725    -0.2906 H        1  CO08  0.1714
@BOND
   1    1    6 2 
   2    1    5 1 
   3    1    2 1 
   4    2    8 1 
   5    2    7 1 
   6    2    3 1 
   7    3    9 1 
   8    3    4 2 
   9    6   11 1 
  10    6   10 1 
@SUBSTRUCTURE
   1  CO08    1
@COMMENT
COMMENT BUT-3-ENEAL C=C-C-C SK, C-C-C=O CIS
@MOLECULE
CO08B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CO08 -0.1572
   2 C2       0.0000     0.0000     1.5018 C.3      1  CO08 -0.4463
   3 C3       1.4114     0.0000     2.0397 C.2      1  CO08  0.3487
   4 O4       1.8320     0.7944     2.8670 O.2      1  CO08 -0.4933
   5 H5       0.4276    -0.8736    -0.4905 H        1  CO08  0.1899
   6 C4      -0.4732     1.0049    -0.7438 C.2      1  CO08 -0.3765
   7 H8      -0.5021    -0.9037     1.8771 H        1  CO08  0.1982
   8 H9      -0.5187     0.8740     1.9052 H        1  CO08  0.2163
   9 H10      2.0749    -0.7870     1.6244 H        1  CO08  0.1479
  10 H2      -0.4471     0.9694    -1.8275 H        1  CO08  0.1867
  11 H3      -0.9057     1.8922    -0.2913 H        1  CO08  0.1857
@BOND
   1    1    6 2 
   2    1    5 1 
   3    1    2 1 
   4    2    8 1 
   5    2    7 1 
   6    2    3 1 
   7    3    9 1 
   8    3    4 2 
   9    6   11 1 
  10    6   10 1 
@SUBSTRUCTURE
   1  CO08    1
@COMMENT
COMMENT BUT-3-ENEAL C=C-C-C SK-, C-C-C=O SK+
@MOLECULE
CO08C
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CO08 -0.1550
   2 C2       0.0000     0.0000     1.5026 C.3      1  CO08 -0.4449
   3 C3       1.4274     0.0000     2.0016 C.2      1  CO08  0.3362
   4 O4       1.9388     0.9125     2.6325 O.2      1  CO08 -0.4898
   5 H5       0.3166     0.9239    -0.4811 H        1  CO08  0.2042
   6 C4      -0.3167    -1.0614    -0.7496 C.2      1  CO08 -0.3832
   7 H8      -0.5002    -0.9038     1.8727 H        1  CO08  0.1939
   8 H9      -0.5036     0.8804     1.9124 H        1  CO08  0.2149
   9 H10      2.0123    -0.9016     1.7259 H        1  CO08  0.1557
  10 H2      -0.2764    -1.0239    -1.8328 H        1  CO08  0.1891
  11 H3      -0.6381    -1.9983    -0.3035 H        1  CO08  0.1790
@BOND
   1    1    6 2 
   2    1    5 1 
   3    1    2 1 
   4    2    8 1 
   5    2    7 1 
   6    2    3 1 
   7    3    9 1 
   8    3    4 2 
   9    6   11 1 
  10    6   10 1 
@SUBSTRUCTURE
   1  CO08    1
@COMMENT
COMMENT BUT-3-ENEAL C=C-C-C SK+, C-C-C=O SK+
@MOLECULE
CO09A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CO09  0.1438
   2 C2       0.0000     0.0000     1.5023 C.3      1  CO09 -0.4763
   3 C3       1.3775     0.0000     2.1233 C.2      1  CO09  0.3359
   4 O4       2.4291    -0.0106     1.5009 O.2      1  CO09 -0.4896
   5 C5       0.4932     1.2503    -0.6695 C.3      1  CO09 -0.5229
   6 C4      -0.4304    -1.0664    -0.6863 C.2      1  CO09 -0.4327
   7 H8      -0.5340    -0.8738     1.9008 H        1  CO09  0.2044
   8 H9      -0.5326     0.8780     1.8999 H        1  CO09  0.1945
   9 H10      1.3845     0.0022     3.2336 H        1  CO09  0.1554
  10 H2      -0.4352    -1.0779    -1.7717 H        1  CO09  0.1771
  11 H3      -0.7844    -1.9637    -0.1876 H        1  CO09  0.1699
  12 H1       1.5392     1.4332    -0.4106 H        1  CO09  0.2089
  13 H4       0.4123     1.1725    -1.7563 H        1  CO09  0.1735
  14 H5      -0.0881     2.1206    -0.3440 H        1  CO09  0.1581
@BOND
   1    1    6 2 
   2    1    5 1 
   3    1    2 1 
   4    2    8 1 
   5    2    7 1 
   6    2    3 1 
   7    3    9 1 
   8    3    4 2 
   9    5   12 1 
  10    5   13 1 
  11    5   14 1 
  12    6   11 1 
  13    6   10 1 
@SUBSTRUCTURE
   1  CO09    1
@COMMENT
COMMENT 3-METHYL-BUT-3-ENAL, C=C-C-C SK, CCC=O CIS
@MOLECULE
CO09B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  CO09  0.0710
   2 C2       0.0000     0.0000     1.5119 C.3      1  CO09 -0.4367
   3 C3       1.4414     0.0000     1.9609 C.2      1  CO09  0.3302
   4 O4       2.0497     1.0006     2.3131 O.2      1  CO09 -0.4938
   5 C5       0.3363     1.3119    -0.6482 C.3      1  CO09 -0.5117
   6 C4      -0.2396    -1.1206    -0.6951 C.2      1  CO09 -0.4254
   7 H8      -0.5040    -0.8940     1.8949 H        1  CO09  0.1921
   8 H9      -0.4888     0.8952     1.9094 H        1  CO09  0.2107
   9 H10      1.9522    -0.9827     1.8959 H        1  CO09  0.1595
  10 H2      -0.2068    -1.1317    -1.7802 H        1  CO09  0.1816
  11 H3      -0.4890    -2.0563    -0.2040 H        1  CO09  0.1748
  12 H1       1.2804     1.7097    -0.2619 H        1  CO09  0.1970
  13 H4       0.4166     1.2103    -1.7329 H        1  CO09  0.1751
  14 H5      -0.4358     2.0567    -0.4264 H        1  CO09  0.1754
@BOND
   1    1    6 2 
   2    1    5 1 
   3    1    2 1 
   4    2    8 1 
   5    2    7 1 
   6    2    3 1 
   7    3    9 1 
   8    3    4 2 
   9    5   12 1 
  10    5   13 1 
  11    5   14 1 
  12    6   11 1 
  13    6   10 1 
@SUBSTRUCTURE
   1  CO09    1
@COMMENT
COMMENT 3-METHYL-BUT-3-ENEAL C=CCC SK, CCC=O SK
@MOLECULE
CO10A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4646
   2 C2       0.0000     0.0000     1.5201 C.3      1  PRCH -0.2612
   3 C3       1.4138     0.0000     2.1100 C.3      1  PRCH -0.4938
   4 C4      -0.7604     1.1786     2.0746 C.2      1  PRCH  0.3415
   5 O1      -1.2911     2.0478     1.3973 O.2      1  PRCH -0.4996
   6 H1      -0.8053     1.2285     3.1842 H        1  PRCH  0.1520
   7 H2      -1.0186     0.0048    -0.3935 H        1  PRCH  0.1836
   8 H3       0.5042     0.8921    -0.3796 H        1  PRCH  0.1761
   9 H4       0.5197    -0.8822    -0.3832 H        1  PRCH  0.1592
  10 H5      -0.5178    -0.8970     1.8930 H        1  PRCH  0.1831
  11 H6       1.3955     0.0169     3.2041 H        1  PRCH  0.1673
  12 H7       1.9567    -0.8950     1.7958 H        1  PRCH  0.1804
  13 H8       1.9715     0.8751     1.7634 H        1  PRCH  0.1760
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H GAUCHE
@MOLECULE
CO10B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4962
   2 C2       0.0000     0.0000     1.5295 C.3      1  PRCH -0.2542
   3 C3       1.4248     0.0000     2.0858 C.3      1  PRCH -0.4963
   4 C4      -0.7267     1.2219     2.0263 C.2      1  PRCH  0.3524
   5 O1      -1.7360     1.2081     2.7162 O.2      1  PRCH -0.4998
   6 H1      -0.2699     2.1881     1.7142 H        1  PRCH  0.1423
   7 H2      -1.0178    -0.0322    -0.3983 H        1  PRCH  0.1829
   8 H3       0.4918     0.8981    -0.3880 H        1  PRCH  0.1625
   9 H4       0.5433    -0.8696    -0.3797 H        1  PRCH  0.1784
  10 H5      -0.5500    -0.8690     1.9053 H        1  PRCH  0.2043
  11 H6       1.4257    -0.0325     3.1787 H        1  PRCH  0.1829
  12 H7       1.9763    -0.8694     1.7175 H        1  PRCH  0.1784
  13 H8       1.9649     0.8983     1.7690 H        1  PRCH  0.1625
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H ANTI
@MOLECULE
CO10J
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4827
   2 C2       0.0000     0.0000     1.5298 C.3      1  PRCH -0.2347
   3 C3       1.4265     0.0000     2.0824 C.3      1  PRCH -0.4827
   4 C4      -0.7285     1.2292     2.0289 C.2      1  PRCH  0.3177
   5 O1      -0.3532     2.3660     1.7719 O.2      1  PRCH -0.5024
   6 H1      -1.6347     1.0700     2.6497 H        1  PRCH  0.1608
   7 H2      -1.0168    -0.0248    -0.4025 H        1  PRCH  0.1667
   8 H3       0.4903     0.9054    -0.3655 H        1  PRCH  0.1928
   9 H4       0.5388    -0.8715    -0.3815 H        1  PRCH  0.1688
  10 H5      -0.5339    -0.8853     1.8956 H        1  PRCH  0.1677
  11 H6       1.4346    -0.0248     3.1760 H        1  PRCH  0.1667
  12 H7       1.9769    -0.8715     1.7178 H        1  PRCH  0.1688
  13 H8       1.9446     0.9053     1.7572 H        1  PRCH  0.1928
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 0 DEG
@MOLECULE
CO10K
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4706
   2 C2       0.0000     0.0000     1.5216 C.3      1  PRCH -0.2465
   3 C3       1.4267     0.0000     2.0904 C.3      1  PRCH -0.4921
   4 C4      -0.7062     1.2125     2.0777 C.2      1  PRCH  0.3286
   5 O1      -0.7563     2.2934     1.5061 O.2      1  PRCH -0.5008
   6 H1      -1.1787     1.0855     3.0749 H        1  PRCH  0.1565
   7 H2      -1.0189    -0.0125    -0.3956 H        1  PRCH  0.1713
   8 H3       0.4925     0.8995    -0.3744 H        1  PRCH  0.1904
   9 H4       0.5298    -0.8764    -0.3828 H        1  PRCH  0.1615
  10 H5      -0.5129    -0.8883     1.9129 H        1  PRCH  0.1725
  11 H6       1.4277     0.0127     3.1847 H        1  PRCH  0.1678
  12 H7       1.9648    -0.8931     1.7619 H        1  PRCH  0.1776
  13 H8       1.9684     0.8815     1.7363 H        1  PRCH  0.1838
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 30 DEG 
@MOLECULE
CO10L
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4646
   2 C2       0.0000     0.0000     1.5201 C.3      1  PRCH -0.2612
   3 C3       1.4138     0.0000     2.1099 C.3      1  PRCH -0.4938
   4 C4      -0.7603     1.1785     2.0748 C.2      1  PRCH  0.3415
   5 O1      -1.2922     2.0470     1.3975 O.2      1  PRCH -0.4996
   6 H1      -0.8041     1.2291     3.1844 H        1  PRCH  0.1520
   7 H2      -1.0186     0.0045    -0.3934 H        1  PRCH  0.1836
   8 H3       0.5040     0.8922    -0.3797 H        1  PRCH  0.1761
   9 H4       0.5199    -0.8822    -0.3831 H        1  PRCH  0.1592
  10 H5      -0.5179    -0.8970     1.8930 H        1  PRCH  0.1831
  11 H6       1.3958     0.0182     3.2039 H        1  PRCH  0.1673
  12 H7       1.9561    -0.8957     1.7965 H        1  PRCH  0.1804
  13 H8       1.9720     0.8743     1.7620 H        1  PRCH  0.1760
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 60 DEG
@MOLECULE
CO10M
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4709
   2 C2       0.0000     0.0000     1.5244 C.3      1  PRCH -0.2587
   3 C3       1.4047     0.0000     2.1195 C.3      1  PRCH -0.4945
   4 C4      -0.8062     1.1636     2.0606 C.2      1  PRCH  0.3392
   5 O1      -1.7197     1.7066     1.4558 O.2      1  PRCH -0.5028
   6 H1      -0.5124     1.5270     3.0693 H        1  PRCH  0.1538
   7 H2      -1.0202     0.0222    -0.3860 H        1  PRCH  0.1977
   8 H3       0.5216     0.8832    -0.3802 H        1  PRCH  0.1649
   9 H4       0.5060    -0.8894    -0.3846 H        1  PRCH  0.1617
  10 H5      -0.5300    -0.9033     1.8655 H        1  PRCH  0.1947
  11 H6       1.3791     0.0034     3.2135 H        1  PRCH  0.1664
  12 H7       1.9589    -0.8856     1.7989 H        1  PRCH  0.1792
  13 H8       1.9621     0.8824     1.7898 H        1  PRCH  0.1695
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 90 DEG
@MOLECULE
CO10N
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4817
   2 C2       0.0000     0.0000     1.5299 C.3      1  PRCH -0.2439
   3 C3       1.4066     0.0000     2.1146 C.3      1  PRCH -0.4970
   4 C4      -0.8065     1.1812     2.0310 C.2      1  PRCH  0.3315
   5 O1      -1.9651     1.3930     1.7023 O.2      1  PRCH -0.5059
   6 H1      -0.2850     1.8800     2.7210 H        1  PRCH  0.1556
   7 H2      -1.0240     0.0224    -0.3778 H        1  PRCH  0.2005
   8 H3       0.5287     0.8778    -0.3847 H        1  PRCH  0.1613
   9 H4       0.5001    -0.8930    -0.3842 H        1  PRCH  0.1682
  10 H5      -0.5393    -0.8957     1.8671 H        1  PRCH  0.2015
  11 H6       1.3878    -0.0045     3.2087 H        1  PRCH  0.1682
  12 H7       1.9628    -0.8812     1.7849 H        1  PRCH  0.1776
  13 H8       1.9609     0.8862     1.7888 H        1  PRCH  0.1640
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 120 DEG
@MOLECULE
CO10O
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4907
   2 C2       0.0000     0.0000     1.5322 C.3      1  PRCH -0.2461
   3 C3       1.4164     0.0000     2.0978 C.3      1  PRCH -0.4974
   4 C4      -0.7721     1.2097     2.0013 C.2      1  PRCH  0.3435
   5 O1      -1.9867     1.2352     2.1400 O.2      1  PRCH -0.5047
   6 H1      -0.1636     2.1200     2.1983 H        1  PRCH  0.1475
   7 H2      -1.0221    -0.0234    -0.3857 H        1  PRCH  0.1926
   8 H3       0.4950     0.8963    -0.3882 H        1  PRCH  0.1623
   9 H4       0.5372    -0.8731    -0.3807 H        1  PRCH  0.1754
  10 H5      -0.5487    -0.8782     1.8904 H        1  PRCH  0.2038
  11 H6       1.4129    -0.0086     3.1917 H        1  PRCH  0.1742
  12 H7       1.9662    -0.8807     1.7553 H        1  PRCH  0.1777
  13 H8       1.9666     0.8868     1.7665 H        1  PRCH  0.1619
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 150 DEG
@MOLECULE
CO10P
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PRCH -0.4962
   2 C2       0.0000     0.0000     1.5295 C.3      1  PRCH -0.2542
   3 C3       1.4248     0.0000     2.0858 C.3      1  PRCH -0.4963
   4 C4      -0.7267     1.2219     2.0263 C.2      1  PRCH  0.3524
   5 O1      -1.7359     1.2081     2.7162 O.2      1  PRCH -0.4998
   6 H1      -0.2699     2.1881     1.7142 H        1  PRCH  0.1423
   7 H2      -1.0178    -0.0322    -0.3983 H        1  PRCH  0.1829
   8 H3       0.4919     0.8981    -0.3880 H        1  PRCH  0.1625
   9 H4       0.5433    -0.8696    -0.3797 H        1  PRCH  0.1784
  10 H5      -0.5500    -0.8690     1.9053 H        1  PRCH  0.2043
  11 H6       1.4257    -0.0325     3.1787 H        1  PRCH  0.1829
  12 H7       1.9763    -0.8694     1.7175 H        1  PRCH  0.1784
  13 H8       1.9649     0.8983     1.7690 H        1  PRCH  0.1625
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    4 1 
   7    2   10 1 
   8    3   11 1 
   9    3   12 1 
  10    3   13 1 
  11    4    5 2 
  12    4    6 1 
@SUBSTRUCTURE
   1  PRCH    1
@COMMENT
COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 180 DEG
@MOLECULE
CO11A
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO11 -0.5275
   2 C2       0.0000     0.0000     1.2132 C.2      1  CO11  0.5287
   3 C3       1.1038     0.0000     2.2747 C.3      1  CO11 -0.4179
   4 C4      -1.0977    -0.1159     2.2747 C.3      1  CO11 -0.4179
   5 C5       0.0235    -0.4470     3.2933 C.3      1  CO11 -0.3580
   6 H6       1.4771     1.0137     2.4573 H        1  CO11  0.2043
   7 H7       1.9552    -0.6603     2.0893 H        1  CO11  0.2069
   8 H8       0.0798    -1.5159     3.5095 H        1  CO11  0.1873
   9 H9      -0.0054     0.1023     4.2357 H        1  CO11  0.1828
  10 H10     -1.8750    -0.8619     2.0893 H        1  CO11  0.2069
  11 H11     -1.5754     0.8530     2.4572 H        1  CO11  0.2043
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    4 1 
   4    3    5 1 
   5    3    6 1 
   6    3    7 1 
   7    4    5 1 
   8    4   10 1 
   9    4   11 1 
  10    5    8 1 
  11    5    9 1 
@SUBSTRUCTURE
   1  CO11    1
@COMMENT
COMMENT CYCLOBUTANONE, PUCKERED
@MOLECULE
CO11T
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO11 -0.5227
   2 C2       0.0000     0.0000     1.2131 C.2      1  CO11  0.5278
   3 C3       1.1086     0.0000     2.2708 C.3      1  CO11 -0.4244
   4 C4      -1.1086    -0.0005     2.2708 C.3      1  CO11 -0.4244
   5 C5       0.0001    -0.0016     3.3565 C.3      1  CO11 -0.3547
   6 H6       1.7478     0.8878     2.2365 H        1  CO11  0.2077
   7 H7       1.7495    -0.8865     2.2351 H        1  CO11  0.2077
   8 H8       0.0004    -0.8884     3.9927 H        1  CO11  0.1839
   9 H9       0.0000     0.8835     3.9951 H        1  CO11  0.1839
  10 H10     -1.7490    -0.8874     2.2351 H        1  CO11  0.2077
  11 H11     -1.7483     0.8869     2.2365 H        1  CO11  0.2077
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    4 1 
   4    3    5 1 
   5    3    6 1 
   6    3    7 1 
   7    4    5 1 
   8    4   10 1 
   9    4   11 1 
  10    5    8 1 
  11    5    9 1 
@SUBSTRUCTURE
   1  CO11    1
@COMMENT
COMMENT CYCLOBUTANONE, PLANAR
@MOLECULE
CO12A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO12 -0.5320
   2 C2       0.0000     0.0000     1.2137 C.2      1  CO12  0.5587
   3 O3       1.0934     0.0000     2.0015 O.3      1  CO12 -0.6151
   4 C4       2.3478    -0.0008     1.2799 C.3      1  CO12  0.0091
   5 C5       3.4316     0.0005     2.3331 C.3      1  CO12 -0.4486
   6 C6       4.8066     0.0003     1.7244 C.2      1  CO12  0.3252
   7 O7       5.0136    -0.0004     0.5182 O.2      1  CO12 -0.4927
   8 H8      -0.8974     0.0002     1.8461 H        1  CO12  0.1932
   9 H9       2.4018    -0.8828     0.6386 H        1  CO12  0.2081
  10 H10      2.4015     0.8799     0.6367 H        1  CO12  0.2082
  11 H11      3.3353     0.8767     2.9867 H        1  CO12  0.2086
  12 H12      3.3357    -0.8743     2.9884 H        1  CO12  0.2086
  13 H13      5.6515     0.0007     2.4413 H        1  CO12  0.1687
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    8 1 
   4    3    4 1 
   5    4    5 1 
   6    4    9 1 
   7    4   10 1 
   8    5    6 1 
   9    5   11 1 
  10    5   12 1 
  11    6    7 2 
  12    6   13 1 
@SUBSTRUCTURE
   1  CO12    1
@COMMENT
COMMENT 2-FORMYL PROPANAL, O-C-C-C(=O) ANTI
@MOLECULE
CO12B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO12 -0.5392
   2 C2       0.0000     0.0000     1.2142 C.2      1  CO12  0.5660
   3 O3       1.0932     0.0000     2.0004 O.3      1  CO12 -0.6034
   4 C4       2.3463     0.0382     1.2789 C.3      1  CO12 -0.0047
   5 C5       3.4227     0.1637     2.3284 C.3      1  CO12 -0.4479
   6 C6       3.4162     1.5140     3.0030 C.2      1  CO12  0.3366
   7 O7       2.7703     2.4705     2.6021 O.2      1  CO12 -0.4890
   8 H8      -0.8971    -0.0035     1.8467 H        1  CO12  0.1940
   9 H9       2.4492    -0.8773     0.6908 H        1  CO12  0.1932
  10 H10      2.3430     0.8934     0.6013 H        1  CO12  0.2198
  11 H11      3.3173    -0.6199     3.0873 H        1  CO12  0.2062
  12 H12      4.4134     0.0206     1.8744 H        1  CO12  0.2041
  13 H13      4.0660     1.6062     3.8962 H        1  CO12  0.1644
@BOND
   1    1    2 2 
   2    2    8 1 
   3    2    3 1 
   4    3    4 1 
   5    4   10 1 
   6    4    9 1 
   7    4    5 1 
   8    5   12 1 
   9    5   11 1 
  10    5    6 1 
  11    6   13 1 
  12    6    7 2 
@SUBSTRUCTURE
   1  CO12    1
@COMMENT
COMMENT 2-FORMYL PROPANAL, O-C-C-C(=O) GAUCHE
@MOLECULE
CO13A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO13 -0.4205
   2 C2       0.0000     0.0000     1.5158 C.3      1  CO13 -0.4205
   3 C3       1.3862     0.0000     2.0956 C.2      1  CO13  0.3303
   4 C4      -1.3862    -0.0007    -0.5798 C.2      1  CO13  0.3303
   5 O5       2.4109     0.0001     1.4262 O.2      1  CO13 -0.5009
   6 O6      -2.4109    -0.0010     0.0896 O.2      1  CO13 -0.5009
   7 H7       1.4413    -0.0001     3.2030 H        1  CO13  0.1655
   8 H8      -1.4413    -0.0008    -1.6871 H        1  CO13  0.1655
   9 H9      -0.5429    -0.8686     1.9096 H        1  CO13  0.2128
  10 H10     -0.5429     0.8685     1.9098 H        1  CO13  0.2128
  11 H11      0.5433    -0.8682    -0.3939 H        1  CO13  0.2128
  12 H12      0.5425     0.8688    -0.3939 H        1  CO13  0.2128
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1   11 1 
   4    1   12 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    5 2 
   9    3    7 1 
  10    4    6 2 
  11    4    8 1 
@SUBSTRUCTURE
   1  CO13    1
@COMMENT
COMMENT 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC S-TRANS
@MOLECULE
CO13B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CO13 -0.4224
   2 C2       0.0000     0.0000     1.5157 C.3      1  CO13 -0.4223
   3 C3       1.4021     0.0000     2.0681 C.2      1  CO13  0.3467
   4 C4       0.5068     1.3073    -0.5522 C.2      1  CO13  0.3467
   5 O5       2.4022    -0.1448     1.3795 O.2      1  CO13 -0.5050
   6 O6       0.7347     2.2916     0.1367 O.2      1  CO13 -0.5050
   7 H7       1.4878     0.1210     3.1660 H        1  CO13  0.1640
   8 H8       0.6496     1.3440    -1.6503 H        1  CO13  0.1641
   9 H9      -0.5204    -0.8793     1.9180 H        1  CO13  0.1984
  10 H10     -0.5218     0.8792     1.9089 H        1  CO13  0.2182
  11 H11     -1.0078    -0.1676    -0.4025 H        1  CO13  0.1984
  12 H12      0.6314    -0.8042    -0.3931 H        1  CO13  0.2183
@BOND
   1    1   12 1 
   2    1   11 1 
   3    1    4 1 
   4    1    2 1 
   5    2   10 1 
   6    2    9 1 
   7    2    3 1 
   8    3    7 1 
   9    3    5 2 
  10    4    8 1 
  11    4    6 2 
@SUBSTRUCTURE
   1  CO13    1
@COMMENT
COMMENT 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC GAUCHE
@MOLECULE
CO14A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO14 -0.5150
   2 C2       0.0000     0.0000     1.2282 C.2      1  CO14  0.4479
   3 C3       1.3392     0.0000     1.9763 C.2      1  CO14  0.4479
   4 O4       1.3392     0.0001     3.2045 O.2      1  CO14 -0.5150
   5 C5      -1.2419     0.0000     2.0720 C.3      1  CO14 -0.5568
   6 C6       2.5810    -0.0001     1.1326 C.3      1  CO14 -0.5568
   7 H7      -2.1181     0.0000     1.4237 H        1  CO14  0.2078
   8 H8      -1.2514    -0.8770     2.7248 H        1  CO14  0.2080
   9 H9      -1.2514     0.8770     2.7248 H        1  CO14  0.2080
  10 H10      3.4573    -0.0001     1.7808 H        1  CO14  0.2078
  11 H11      2.5905    -0.8770     0.4797 H        1  CO14  0.2080
  12 H12      2.5906     0.8769     0.4798 H        1  CO14  0.2080
@BOND
   1    1    2 2 
   2    2    5 1 
   3    2    3 1 
   4    3    6 1 
   5    3    4 2 
   6    5    9 1 
   7    5    8 1 
   8    5    7 1 
   9    6   12 1 
  10    6   11 1 
  11    6   10 1 
@SUBSTRUCTURE
   1  CO14    1
@COMMENT
COMMENT DIMETHYLGLYOXAL, S-TRANS
@MOLECULE
CO14B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO14 -0.4852
   2 C2       0.0000     0.0000     1.2245 C.2      1  CO14  0.4573
   3 C3       1.3542     0.0000     1.9656 C.2      1  CO14  0.4573
   4 O4       2.3290    -0.4893     1.4091 O.2      1  CO14 -0.4852
   5 C5      -1.2652    -0.0153     2.0453 C.3      1  CO14 -0.5880
   6 C6       1.4181     0.6183     3.3398 C.3      1  CO14 -0.5880
   7 H7      -2.1205    -0.0777     1.3720 H        1  CO14  0.2260
   8 H8      -1.2708    -0.8719     2.7272 H        1  CO14  0.1951
   9 H9      -1.3465     0.8896     2.6552 H        1  CO14  0.1948
  10 H10      2.4505     0.5931     3.6891 H        1  CO14  0.2260
  11 H11      1.0644     1.6542     3.3121 H        1  CO14  0.1951
  12 H12      0.7815     0.0735     4.0436 H        1  CO14  0.1949
@BOND
   1    1    2 2 
   2    2    5 1 
   3    2    3 1 
   4    3    6 1 
   5    3    4 2 
   6    5    9 1 
   7    5    8 1 
   8    5    7 1 
   9    6   12 1 
  10    6   11 1 
  11    6   10 1 
@SUBSTRUCTURE
   1  CO14    1
@COMMENT
COMMENT DIMETHYLGLYOXAL, CISOID
@MOLECULE
CO14T
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.2      1  CO14 -0.4809
   2 C2       0.0000     0.0000     1.2240 C.2      1  CO14  0.4522
   3 C3       1.3642     0.0000     1.9614 C.2      1  CO14  0.4522
   4 O4       2.3882     0.0000     1.2911 O.2      1  CO14 -0.4809
   5 C5      -1.2703    -0.0004     2.0376 C.3      1  CO14 -0.5833
   6 C6       1.3791     0.0001     3.4699 C.3      1  CO14 -0.5833
   7 H7      -2.1209     0.0008     1.3559 H        1  CO14  0.2258
   8 H8      -1.3208    -0.8831     2.6823 H        1  CO14  0.1932
   9 H9      -1.3202     0.8806     2.6848 H        1  CO14  0.1931
  10 H10      2.4153    -0.0008     3.8083 H        1  CO14  0.2258
  11 H11      0.8669     0.8826     3.8655 H        1  CO14  0.1931
  12 H12      0.8652    -0.8811     3.8659 H        1  CO14  0.1931
@BOND
   1    1    2 2 
   2    2    5 1 
   3    2    3 1 
   4    3    6 1 
   5    3    4 2 
   6    5    9 1 
   7    5    8 1 
   8    5    7 1 
   9    6   12 1 
  10    6   11 1 
  11    6   10 1 
@SUBSTRUCTURE
   1  CO14    1
@COMMENT
COMMENT DIMETHYLGLYOXAL, CIS, TSTATE
@MOLECULE
HL04A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL04  0.0686
   2 C2       0.0000     0.0000     1.5110 C.3      1  HL04  0.0686
   3 F3       1.3289     0.0000    -0.4228 F        1  HL04 -0.4168
   4 H4      -0.4981    -0.8918    -0.3875 H        1  HL04  0.1741
   5 H5      -0.4981     0.8918    -0.3875 H        1  HL04  0.1741
   6 F6      -1.3289     0.0001     1.9339 F        1  HL04 -0.4168
   7 H7       0.4981     0.8918     1.8985 H        1  HL04  0.1741
   8 H8       0.4980    -0.8918     1.8985 H        1  HL04  0.1741
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    2    7 1 
   7    2    8 1 
@SUBSTRUCTURE
   1  HL04    1
@COMMENT
COMMENT 1,2-DIFLUOROETHANE, ANTI
@MOLECULE
HL04B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL04  0.0762
   2 C2       0.0000     0.0000     1.5005 C.3      1  HL04  0.0762
   3 F3       1.3125     0.0000    -0.4640 F        1  HL04 -0.4103
   4 H4      -0.5025    -0.8932    -0.3802 H        1  HL04  0.1768
   5 H5      -0.5043     0.8951    -0.3796 H        1  HL04  0.1573
   6 F6       0.4708    -1.2250     1.9647 F        1  HL04 -0.4103
   7 H7      -1.0161     0.1504     1.8806 H        1  HL04  0.1573
   8 H8       0.6541     0.7893     1.8801 H        1  HL04  0.1768
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    6 1 
@SUBSTRUCTURE
   1  HL04    1
@COMMENT
COMMENT 1,2-DIFLUOROETHANE, GAUCHE
@MOLECULE
HL05A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL05 -0.3864
   2 C2       0.0000     0.0000     1.5133 C.3      1  HL05 -0.3864
   3 Cl3      1.6834     0.0000    -0.5897 CL       1  HL05 -0.0835
   4 H4      -0.4949    -0.8889    -0.3904 H        1  HL05  0.2350
   5 H5      -0.4949     0.8889    -0.3904 H        1  HL05  0.2350
   6 Cl6     -1.6834     0.0000     2.1030 CL       1  HL05 -0.0835
   7 H7       0.4949     0.8889     1.9037 H        1  HL05  0.2350
   8 H8       0.4949    -0.8889     1.9037 H        1  HL05  0.2350
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    2    7 1 
   7    2    8 1 
@SUBSTRUCTURE
   1  HL05    1
@COMMENT
COMMENT 1,2-DICHLOROETHANE, ANTI
@MOLECULE
HL05B
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL05 -0.3864
   2 C2       0.0000     0.0000     1.5120 C.3      1  HL05 -0.3864
   3 CL3      1.6428     0.0000    -0.6804 CL       1  HL05 -0.0714
   4 H4      -0.5231    -0.8744    -0.3881 H        1  HL05  0.2346
   5 H5      -0.5012     0.9034    -0.3540 H        1  HL05  0.2231
   6 CL6      0.6101    -1.5253     2.1924 CL       1  HL05 -0.0714
   7 H7      -1.0251     0.1293     1.8658 H        1  HL05  0.2231
   8 H8       0.6172     0.8106     1.9002 H        1  HL05  0.2346
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    6 1 
@SUBSTRUCTURE
   1  HL05    1
@COMMENT
COMMENT 1,2-DICHLOROETHANE, GAUCHE
@MOLECULE
HL08A
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 Cl1      0.0000     0.0000     0.0000 CL       1  HL08 -0.0926
   2 C3       0.0000     0.0000     1.7804 C.3      1  HL08 -0.2492
   3 C2       1.3436     0.0000     2.5154 C.3      1  HL08 -0.3143
   4 C4      -0.3741    -1.2904     2.5153 C.3      1  HL08 -0.3144
   5 C5       0.6547    -0.8713     3.5902 C.3      1  HL08 -0.3456
   6 H6       2.0829    -0.5804     1.9573 H        1  HL08  0.1902
   7 H7       1.7729     0.9637     2.7991 H        1  HL08  0.1815
   8 H8      -0.6276     0.8355     2.0973 H        1  HL08  0.2175
   9 H9      -1.4192    -1.4345     2.7991 H        1  HL08  0.1815
  10 H10     -0.0224    -2.1621     1.9573 H        1  HL08  0.1902
  11 H11      0.1959    -0.2604     4.3720 H        1  HL08  0.1741
  12 H12      1.2474    -1.6602     4.0579 H        1  HL08  0.1810
@BOND
   1    1    2 1 
   2    3    2 1 
   3    3    5 1 
   4    3    6 1 
   5    3    7 1 
   6    2    4 1 
   7    2    8 1 
   8    4    5 1 
   9    4    9 1 
  10    4   10 1 
  11    5   11 1 
  12    5   12 1 
@SUBSTRUCTURE
   1  HL08    1
@COMMENT
COMMENT CHLOROCYCLOBUTANE
@MOLECULE
HL08J
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 Cl1      0.0000     0.0000     0.0000 CL       1  HL08 -0.0988
   2 C3       0.0000     0.0000     1.7845 C.3      1  HL08 -0.2523
   3 C2       1.3943     0.0000     2.4421 C.3      1  HL08 -0.3252
   4 C4      -0.3234    -1.3563     2.4421 C.3      1  HL08 -0.3252
   5 C5       1.0752    -1.3617     3.1049 C.3      1  HL08 -0.3392
   6 H6       2.2190    -0.0190     1.7269 H        1  HL08  0.2002
   7 H7       1.5541     0.8324     3.1325 H        1  HL08  0.1817
   8 H8      -0.6496     0.8227     2.0869 H        1  HL08  0.2196
   9 H9      -1.1701    -1.3187     3.1326 H        1  HL08  0.1817
  10 H10     -0.4962    -2.1629     1.7269 H        1  HL08  0.2002
  11 H11      1.0618    -1.3447     4.1969 H        1  HL08  0.1754
  12 H12      1.7220    -2.1809     2.7843 H        1  HL08  0.1820
@BOND
   1    1    2 1 
   2    3    2 1 
   3    3    5 1 
   4    3    6 1 
   5    3    7 1 
   6    2    4 1 
   7    2    8 1 
   8    4    5 1 
   9    4    9 1 
  10    4   10 1 
  11    5   11 1 
  12    5   12 1 
@SUBSTRUCTURE
   1  HL08    1
@COMMENT
COMMENT CHLOROCYCLOBUTANE, PLANAR
@MOLECULE
HL09A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL09 -0.5019
   2 C2       0.0000     0.0000     1.5249 C.3      1  HL09 -0.3516
   3 C3       1.4029     0.0000     2.0863 C.3      1  HL09  0.1267
   4 F1       1.3489    -0.0006     3.4837 F        1  HL09 -0.4256
   5 H1       0.5081     0.8844    -0.3954 H        1  HL09  0.1622
   6 H2       0.5085    -0.8842    -0.3954 H        1  HL09  0.1622
   7 H3      -1.0201    -0.0002    -0.3904 H        1  HL09  0.1763
   8 H4      -0.5252     0.8798     1.9091 H        1  HL09  0.1758
   9 H5      -0.5254    -0.8797     1.9091 H        1  HL09  0.1758
  10 H6       1.9582    -0.8895     1.7704 H        1  HL09  0.1500
  11 H7       1.9578     0.8900     1.7712 H        1  HL09  0.1500
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  HL09    1
@COMMENT
COMMENT 1-FLUOROPROPANE, ANTI
@MOLECULE
HL09B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL09 -0.4879
   2 C2       0.0000     0.0000     1.5234 C.3      1  HL09 -0.3488
   3 C3       1.3988     0.0000     2.0945 C.3      1  HL09  0.1128
   4 F1       2.0779    -1.1436     1.6553 F        1  HL09 -0.4256
   5 H1       0.4944     0.8948    -0.3900 H        1  HL09  0.1554
   6 H2       0.5346    -0.8734    -0.3771 H        1  HL09  0.1864
   7 H3      -1.0183    -0.0220    -0.3955 H        1  HL09  0.1655
   8 H4      -0.5284     0.8796     1.9101 H        1  HL09  0.1581
   9 H5      -0.5279    -0.8815     1.9016 H        1  HL09  0.1749
  10 H6       1.9672     0.8728     1.7553 H        1  HL09  0.1506
  11 H7       1.3924    -0.0169     3.1888 H        1  HL09  0.1585
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  HL09    1
@COMMENT
COMMENT 1-FLUOROPROPANE, GAUCHE
@MOLECULE
HL10A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL10 -0.4908
   2 C2       0.0000     0.0000     1.5258 C.3      1  HL10 -0.3084
   3 C3       1.4158     0.0000     2.0684 C.3      1  HL10 -0.3795
   4 CL1      1.4392    -0.0015     3.8570 CL       1  HL10 -0.1060
   5 H1       0.5076     0.8848    -0.3950 H        1  HL10  0.1633
   6 H2       0.5076    -0.8848    -0.3950 H        1  HL10  0.1633
   7 H3      -1.0220     0.0000    -0.3872 H        1  HL10  0.1770
   8 H4      -0.5291     0.8792     1.9057 H        1  HL10  0.1820
   9 H5      -0.5290    -0.8793     1.9056 H        1  HL10  0.1820
  10 H6       1.9626    -0.8861     1.7410 H        1  HL10  0.2086
  11 H7       1.9622     0.8869     1.7425 H        1  HL10  0.2086
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  HL10    1
@COMMENT
COMMENT 1-CHLOROPROPANE, ANTI
@MOLECULE
HL10B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HL10 -0.4849
   2 C2       0.0000     0.0000     1.5227 C.3      1  HL10 -0.3134
   3 C3       1.3893     0.0000     2.1335 C.3      1  HL10 -0.3759
   4 CL1      2.2873    -1.5044     1.7651 CL       1  HL10 -0.1148
   5 H1       0.5399     0.8684    -0.3891 H        1  HL10  0.1574
   6 H2       0.4778    -0.9001    -0.3915 H        1  HL10  0.1893
   7 H3      -1.0213     0.0378    -0.3868 H        1  HL10  0.1679
   8 H4      -0.5108     0.8969     1.8943 H        1  HL10  0.1698
   9 H5      -0.5565    -0.8621     1.9037 H        1  HL10  0.1823
  10 H6       1.9877     0.8279     1.7484 H        1  HL10  0.2078
  11 H7       1.3431     0.0769     3.2207 H        1  HL10  0.2144
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  HL10    1
@COMMENT
COMMENT 1-CHLOROPROPANE, GAUCHE
@MOLECULE
IM01A
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM01 -0.8674
   2 C2       0.0000     0.0000     1.3853 C.2      1  IM01  0.3113
   3 N3       0.9950     0.0000     2.1940 N.2      1  IM01 -0.6770
   4 H4       1.8812     0.0564     1.6772 H        1  IM01  0.3020
   5 H5       0.8540     0.3082    -0.4504 H        1  IM01  0.3689
   6 H6      -0.8378     0.3454    -0.4500 H        1  IM01  0.3743
   7 H7      -1.0020    -0.0687     1.8117 H        1  IM01  0.1879
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
@SUBSTRUCTURE
   1  IM01    1
@COMMENT
COMMENT FORMAMIDINE, H-N=C-N CIS, N PUCKERED
@MOLECULE
IM01B
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM01 -0.8510
   2 C2       0.0000     0.0000     1.3784 C.2      1  IM01  0.2983
   3 N3       1.0955     0.0000     2.0465 N.2      1  IM01 -0.6869
   4 H4       0.8888    -0.0830     3.0430 H        1  IM01  0.3218
   5 H5       0.9001     0.2389    -0.4022 H        1  IM01  0.3829
   6 H6      -0.7864     0.4451    -0.4538 H        1  IM01  0.3651
   7 H7      -1.0073    -0.0559     1.8067 H        1  IM01  0.1697
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
@SUBSTRUCTURE
   1  IM01    1
@COMMENT
COMMENT FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED
@MOLECULE
IM01T
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM01 -0.9045
   2 C2       0.0000     0.0000     1.3713 C.2      1  IM01  0.3406
   3 N3       0.9927     0.0000     2.1853 N.2      1  IM01 -0.6949
   4 H4       1.8818     0.0001     1.6711 H        1  IM01  0.2977
   5 H5       0.8642     0.0000    -0.5210 H        1  IM01  0.3846
   6 H6      -0.8616     0.0000    -0.5214 H        1  IM01  0.3895
   7 H7      -1.0051     0.0000     1.7960 H        1  IM01  0.1869
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
@SUBSTRUCTURE
   1  IM01    1
@COMMENT
COMMENT FORMAMIDINE, H-N=C-N CIS, N PLANAR
@MOLECULE
IM02A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  IM02 -0.1256
   2 N2       0.0000     0.0000     1.2767 N.2      1  IM02 -0.3960
   3 C3       1.3030     0.0000     1.9233 C.3      1  IM02 -0.3087
   4 H4       1.3743    -0.8815     2.5658 H        1  IM02  0.1785
   5 H5       1.3739     0.8820     2.5652 H        1  IM02  0.1785
   6 H6       2.1456     0.0000     1.2160 H        1  IM02  0.1394
   7 H7       0.9120    -0.0005    -0.6124 H        1  IM02  0.1521
   8 H8      -0.9514     0.0004    -0.5289 H        1  IM02  0.1819
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    2 2 
   4    2    3 1 
   5    3    6 1 
   6    3    5 1 
   7    3    4 1 
@SUBSTRUCTURE
   1  IM02    1
@COMMENT
COMMENT N-METHYLFORMALDEHYDEIMINE, H-C-N=C CIS
@MOLECULE
IM02T
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  IM02 -0.1172
   2 N2       0.0000     0.0000     1.2774 N.2      1  IM02 -0.4073
   3 C3       1.3207     0.0000     1.9146 C.3      1  IM02 -0.3239
   4 H4       1.1940     0.0000     2.9975 H        1  IM02  0.1842
   5 H5       1.8944     0.8886     1.6314 H        1  IM02  0.1658
   6 H6       1.8944    -0.8886     1.6313 H        1  IM02  0.1658
   7 H7       0.9058     0.0000    -0.6217 H        1  IM02  0.1493
   8 H8      -0.9544     0.0000    -0.5238 H        1  IM02  0.1833
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    2 2 
   4    2    3 1 
   5    3    6 1 
   6    3    5 1 
   7    3    4 1 
@SUBSTRUCTURE
   1  IM02    1
@COMMENT
COMMENT N-METHYLFORMALDEHYDEIMINE, H-C-N=C = 180
@MOLECULE
IM04A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM04 -0.8833
   2 C2       0.0000     0.0000     1.3851 C.2      1  IM04  0.3094
   3 N3       1.0093     0.0000     2.1768 N.2      1  IM04 -0.5216
   4 C4       2.3185    -0.0567     1.5386 C.3      1  IM04 -0.3328
   5 H5       0.8286    -0.3519    -0.4623 H        1  IM04  0.3842
   6 H6      -0.8609    -0.2871    -0.4463 H        1  IM04  0.3742
   7 H7      -0.9969     0.0664     1.8231 H        1  IM04  0.1912
   8 H8       3.0886    -0.0293     2.3100 H        1  IM04  0.1841
   9 H9       2.4799     0.7920     0.8604 H        1  IM04  0.1575
  10 H10      2.4596    -0.9821     0.9603 H        1  IM04  0.1368
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
   7    4   10 1 
   8    4    9 1 
   9    4    8 1 
@SUBSTRUCTURE
   1  IM04    1
@COMMENT
COMMENT N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PUCKERED
@MOLECULE
IM04B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM04 -0.8594
   2 C2       0.0000     0.0000     1.3825 C.2      1  IM04  0.3113
   3 N3       1.0829     0.0000     2.0620 N.2      1  IM04 -0.5215
   4 C4       0.9368     0.1231     3.5015 C.3      1  IM04 -0.2947
   5 H5       0.9003    -0.2519    -0.3943 H        1  IM04  0.3791
   6 H6      -0.7781    -0.4758    -0.4391 H        1  IM04  0.3617
   7 H7      -1.0043     0.0629     1.8261 H        1  IM04  0.1649
   8 H8       1.4322    -0.7210     3.9898 H        1  IM04  0.1647
   9 H9      -0.1117     0.1541     3.8365 H        1  IM04  0.1265
  10 H10      1.4332     1.0366     3.8422 H        1  IM04  0.1673
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
   7    4   10 1 
   8    4    9 1 
   9    4    8 1 
@SUBSTRUCTURE
   1  IM04    1
@COMMENT
COMMENT N-METHYLFORMAMIDINE, N-C=N-C TRANS, N-PUCKERED
@MOLECULE
IM04T
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM04 -0.9184
   2 C2       0.0000     0.0000     1.3722 C.2      1  IM04  0.3385
   3 N3       1.0070     0.0000     2.1693 N.2      1  IM04 -0.5372
   4 C4       2.3165     0.0000     1.5317 C.3      1  IM04 -0.3296
   5 H5       0.8567     0.0000    -0.5301 H        1  IM04  0.3996
   6 H6      -0.8655     0.0000    -0.5147 H        1  IM04  0.3888
   7 H7      -1.0006     0.0000     1.8065 H        1  IM04  0.1917
   8 H8       3.0863     0.0000     2.3042 H        1  IM04  0.1825
   9 H9       2.4707     0.8888     0.9026 H        1  IM04  0.1421
  10 H10      2.4707    -0.8888     0.9026 H        1  IM04  0.1421
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    4 1 
   7    4   10 1 
   8    4    9 1 
   9    4    8 1 
@SUBSTRUCTURE
   1  IM04    1
@COMMENT
COMMENT N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PLANAR
@MOLECULE
IM05A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM05 -0.8831
   2 C2       0.0000     0.0000     1.4001 C.2      1  IM05  0.6969
   3 N3       1.0054     0.0000     2.1991 N.2      1  IM05 -0.7370
   4 N4      -1.2996    -0.0173     1.9101 N.3      1  IM05 -0.8714
   5 H5       0.9026     0.2178    -0.4064 H        1  IM05  0.3656
   6 H6      -0.7326     0.5801    -0.3963 H        1  IM05  0.3757
   7 H7       1.8774     0.1374     1.6833 H        1  IM05  0.3041
   8 H8      -1.2776    -0.1734     2.9128 H        1  IM05  0.3840
   9 H9      -1.9008    -0.6888     1.4431 H        1  IM05  0.3650
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    4 am
   5    2    3 2 
   6    3    7 1 
   7    4    9 1 
   8    4    8 1 
@SUBSTRUCTURE
   1  IM05    1
@COMMENT
COMMENT GUANIDINE, N-PUCKERED
@MOLECULE
IM05T
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  IM05 -0.9579
   2 C2       0.0000     0.0000     1.3819 C.2      1  IM05  0.8270
   3 N3       1.0244     0.0000     2.1640 N.2      1  IM05 -0.7835
   4 N4      -1.2589     0.0000     1.9324 N.3      1  IM05 -0.9346
   5 H5       0.8736     0.0000    -0.4990 H        1  IM05  0.3892
   6 H6      -0.8468     0.0000    -0.5443 H        1  IM05  0.3828
   7 H7       1.8885     0.0000     1.6207 H        1  IM05  0.2953
   8 H8      -1.3154     0.0000     2.9374 H        1  IM05  0.4044
   9 H9      -2.1052     0.0000     1.3914 H        1  IM05  0.3773
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 am
   4    2    4 am
   5    2    3 2 
   6    3    7 1 
   7    4    9 1 
   8    4    8 1 
@SUBSTRUCTURE
   1  IM05    1
@COMMENT
COMMENT GUANIDINE, PLANAR
@MOLECULE
IM06A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.2      1  IM06 -0.5915
   2 C2       0.0000     0.0000     1.2835 C.2      1  IM06  0.7380
   3 N3       1.0985     0.0000     2.1442 N.3      1  IM06 -0.9065
   4 C4       1.2849    -0.1496    -0.6629 C.3      1  IM06 -0.3252
   5 N5      -1.2127     0.0064     1.9849 N.3      1  IM06 -0.8806
   6 H6       1.9781    -0.2421     1.7048 H        1  IM06  0.3831
   7 H7       0.9425    -0.5341     2.9922 H        1  IM06  0.3771
   8 H8      -1.9766     0.1494     1.3308 H        1  IM06  0.3804
   9 H9      -1.2327     0.7068     2.7211 H        1  IM06  0.3609
  10 H10      1.8577    -1.0180    -0.3024 H        1  IM06  0.1292
  11 H11      1.1107    -0.2950    -1.7302 H        1  IM06  0.1829
  12 H12      1.9146     0.7425    -0.5473 H        1  IM06  0.1521
@BOND
   1    1    4 1 
   2    1    2 2 
   3    2    5 am
   4    2    3 am
   5    3    7 1 
   6    3    6 1 
   7    4   12 1 
   8    4   11 1 
   9    4   10 1 
  10    5    9 1 
  11    5    8 1 
@SUBSTRUCTURE
   1  IM06    1
@COMMENT
COMMENT N2-METHYLGUANIDINE, N-PUCKERED
@MOLECULE
IM06T
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.2      1  IM06 -0.6339
   2 C2       0.0000     0.0000     1.2882 C.2      1  IM06  0.8801
   3 N3       1.1064     0.0000     2.1121 N.3      1  IM06 -0.9772
   4 C4       1.3005     0.0000    -0.6415 C.3      1  IM06 -0.3195
   5 N5      -1.2021     0.0001     1.9579 N.3      1  IM06 -0.9533
   6 H6       2.0304     0.0000     1.7155 H        1  IM06  0.4056
   7 H7       1.0324     0.0000     3.1159 H        1  IM06  0.3829
   8 H8      -2.0357     0.0001     1.3935 H        1  IM06  0.4026
   9 H9      -1.2824     0.0001     2.9595 H        1  IM06  0.3763
  10 H10      1.9013     0.8893    -0.3938 H        1  IM06  0.1296
  11 H11      1.9014    -0.8891    -0.3933 H        1  IM06  0.1296
  12 H12      1.1553    -0.0003    -1.7234 H        1  IM06  0.1773
@BOND
   1    1    4 1 
   2    1    2 2 
   3    2    5 am
   4    2    3 am
   5    3    7 1 
   6    3    6 1 
   7    4   12 1 
   8    4   11 1 
   9    4   10 1 
  10    5    9 1 
  11    5    8 1 
@SUBSTRUCTURE
   1  IM06    1
@COMMENT
COMMENT N2-METHYLGUANADINE, PLANAR
@MOLECULE
IM07A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  BSCH -0.3823
   2 C2       0.0000     0.0000     1.3412 C.2      1  BSCH -0.1958
   3 C3       1.2375     0.0000     2.1247 C.2      1  BSCH  0.0968
   4 N4       1.3474    -0.0001     3.4070 N.2      1  BSCH -0.6246
   5 H5       0.9293     0.0003    -0.5625 H        1  BSCH  0.1952
   6 H6      -0.9201    -0.0003    -0.5737 H        1  BSCH  0.1992
   7 H7       0.4109     0.0000     3.8337 H        1  BSCH  0.3203
   8 H8      -0.9399    -0.0003     1.8927 H        1  BSCH  0.1995
   9 H9       2.1695    -0.0001     1.5514 H        1  BSCH  0.1918
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    6 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    9 1 
   8    4    7 1 
@SUBSTRUCTURE
   1  BSCH    1
@COMMENT
COMMENT BUTADIENE SCHIFF BASE, S-TRANS, HNCC C
@MOLECULE
IM07B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  BSCH -0.3500
   2 C2       0.0000     0.0000     1.3404 C.2      1  BSCH -0.2089
   3 C3       1.2359     0.0000     2.1418 C.2      1  BSCH  0.0798
   4 N4       2.3966    -0.0003     1.5856 N.2      1  BSCH -0.6251
   5 H5       0.9358     0.0002    -0.5487 H        1  BSCH  0.2251
   6 H6      -0.9239    -0.0001    -0.5677 H        1  BSCH  0.1863
   7 H7       3.1262    -0.0004     2.3055 H        1  BSCH  0.3293
   8 H8      -0.9391    -0.0002     1.8888 H        1  BSCH  0.1912
   9 H9       1.0967     0.0000     3.2305 H        1  BSCH  0.1723
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    6 1 
   4    2    3 1 
   5    2    8 1 
   6    3    4 2 
   7    3    9 1 
   8    4    7 1 
@SUBSTRUCTURE
   1  BSCH    1
@COMMENT
COMMENT BUTADIENE SCHIFF BASE, S-CIS, HNCC T
@MOLECULE
KT02A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  2MEP -0.6575
   2 C2       0.0000     0.0000     1.4243 C.3      1  2MEP  0.5147
   3 C3       1.4150     0.0000     1.9604 C.3      1  2MEP -0.3406
   4 C4       2.1788     1.2079     1.4188 C.3      1  2MEP -0.3418
   5 C5       2.0677     1.2637    -0.1031 C.3      1  2MEP -0.3271
   6 C6       0.6062     1.1856    -0.5147 C.3      1  2MEP -0.0065
   7 O7      -0.6401    -1.1537     1.8626 O.3      1  2MEP -0.6385
   8 C8      -2.0073    -1.2097     1.4612 C.3      1  2MEP -0.1706
   9 H9      -0.5516     0.9016     1.7668 H        1  2MEP  0.1241
  10 H10      1.8795    -0.9343     1.6284 H        1  2MEP  0.1844
  11 H11      1.3880    -0.0056     3.0550 H        1  2MEP  0.1774
  12 H12      3.2271     1.1700     1.7331 H        1  2MEP  0.1742
  13 H13      1.7557     2.1270     1.8456 H        1  2MEP  0.1547
  14 H14      2.5980     0.4135    -0.5464 H        1  2MEP  0.1734
  15 H15      2.5207     2.1806    -0.4989 H        1  2MEP  0.1635
  16 H16      0.4878     1.1318    -1.5997 H        1  2MEP  0.1807
  17 H17      0.0610     2.0736    -0.1534 H        1  2MEP  0.1416
  18 H18     -2.5415    -0.3031     1.7741 H        1  2MEP  0.1387
  19 H19     -2.0982    -1.3250     0.3793 H        1  2MEP  0.1812
  20 H20     -2.4358    -2.0751     1.9662 H        1  2MEP  0.1741
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    2    7 1 
   8    7    8 1 
   9    9    2 1 
  10   10    3 1 
  11   11    3 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
  16   16    6 1 
  17   17    6 1 
  18   18    8 1 
  19   19    8 1 
  20   20    8 1 
@SUBSTRUCTURE
   1  2MEP    1
@COMMENT
COMMENT EQ 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
@MOLECULE
KT02B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  2MEP -0.6581
   2 C2       0.0000     0.0000     1.4178 C.3      1  2MEP  0.4538
   3 C3       1.4069     0.0000     1.9877 C.3      1  2MEP -0.3273
   4 C4       2.2098     1.1737     1.4341 C.3      1  2MEP -0.3324
   5 C5       2.1439     1.1607    -0.0910 C.3      1  2MEP -0.3348
   6 C6       0.6952     1.1312    -0.5464 C.3      1  2MEP -0.0048
   7 O7      -0.6590     1.1283     1.9457 O.3      1  2MEP -0.6385
   8 C8      -2.0291     1.1832     1.5604 C.3      1  2MEP -0.1715
   9 H9      -0.5495    -0.9154     1.6818 H        1  2MEP  0.1655
  10 H10      1.8821    -0.9458     1.7037 H        1  2MEP  0.1663
  11 H11      1.3452     0.0327     3.0800 H        1  2MEP  0.1791
  12 H12      3.2483     1.1204     1.7784 H        1  2MEP  0.1662
  13 H13      1.7885     2.1106     1.8133 H        1  2MEP  0.1822
  14 H14      2.6521     0.2690    -0.4770 H        1  2MEP  0.1650
  15 H15      2.6468     2.0369    -0.5174 H        1  2MEP  0.1628
  16 H16      0.6116     1.0178    -1.6298 H        1  2MEP  0.1741
  17 H17      0.1855     2.0576    -0.2528 H        1  2MEP  0.1621
  18 H18     -2.1381     1.3267     0.4822 H        1  2MEP  0.1687
  19 H19     -2.5512     0.2620     1.8489 H        1  2MEP  0.1468
  20 H20     -2.4636     2.0289     2.0937 H        1  2MEP  0.1747
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    2    7 1 
   8    7    8 1 
   9    9    2 1 
  10   10    3 1 
  11   11    3 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
  16   16    6 1 
  17   17    6 1 
  18   18    8 1 
  19   19    8 1 
  20   20    8 1 
@SUBSTRUCTURE
   1  2MEP    1
@COMMENT
COMMENT AX 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
@MOLECULE
KT03A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  KTO3 -0.1782
   2 O2       0.0000     0.0000     1.4247 O.3      1  KTO3 -0.6207
   3 C3       1.3025     0.0000     1.9484 C.3      1  KTO3  0.2860
   4 O4       2.0299     1.1624     1.6473 O.3      1  KTO3 -0.6207
   5 C5       1.4575     2.3189     2.2509 C.3      1  KTO3 -0.1782
   6 H6       0.4510     0.9118    -0.4007 H        1  KTO3  0.1698
   7 H7       0.5481    -0.8677    -0.3892 H        1  KTO3  0.1471
   8 H8      -1.0435    -0.0629    -0.3075 H        1  KTO3  0.1773
   9 H9       1.8960    -0.8249     1.5342 H        1  KTO3  0.1617
  10 H10      1.1757    -0.1183     3.0320 H        1  KTO3  0.1617
  11 H11      0.4561     2.5204     1.8611 H        1  KTO3  0.1698
  12 H12      1.3970     2.1997     3.3404 H        1  KTO3  0.1471
  13 H13      2.1212     3.1500     2.0137 H        1  KTO3  0.1773
@BOND
   1    1    2 1 
   2    3    2 1 
   3    3    4 1 
   4    4    5 1 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    3    9 1 
   9    3   10 1 
  10   11    5 1 
  11   12    5 1 
  12   13    5 1 
@SUBSTRUCTURE
   1  KTO3    1
@COMMENT
COMMENT 2,4-DIOXAPENTANE GAUCHE+,GAUCHE+
@MOLECULE
KT03B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  KTO3 -0.1754
   2 O2       0.0000     0.0000     1.4168 O.3      1  KTO3 -0.6191
   3 C3       1.3164     0.0000     1.9305 C.3      1  KTO3  0.3188
   4 O4       1.2757    -0.0905     3.3133 O.3      1  KTO3 -0.6104
   5 C5       0.7299    -1.3295     3.7582 C.3      1  KTO3 -0.1745
   6 H6       0.4972     0.8924    -0.4035 H        1  KTO3  0.1488
   7 H7       0.4986    -0.8917    -0.4041 H        1  KTO3  0.1463
   8 H8      -1.0436     0.0008    -0.3129 H        1  KTO3  0.1852
   9 H9       1.8275     0.9427     1.6947 H        1  KTO3  0.1600
  10 H10      1.8798    -0.8459     1.4904 H        1  KTO3  0.1233
  11 H11     -0.3315    -1.4057     3.5134 H        1  KTO3  0.1808
  12 H12      1.2667    -2.1744     3.3072 H        1  KTO3  0.1392
  13 H13      0.8647    -1.3506     4.8392 H        1  KTO3  0.1768
@BOND
   1    1    2 1 
   2    3    2 1 
   3    3    4 1 
   4    4    5 1 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    3    9 1 
   9    3   10 1 
  10   11    5 1 
  11   12    5 1 
  12   13    5 1 
@SUBSTRUCTURE
   1  KTO3    1
@COMMENT
COMMENT 2,4 DIOXAPENTANE ANTI,GAUCHE
@MOLECULE
KT04A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  DIOX  0.0058
   2 O2       0.0000     0.0000     1.4273 O.3      1  DIOX -0.6439
   3 C3       1.3224     0.0000     1.9263 C.3      1  DIOX  0.4666
   4 O4       2.0374    -1.1493     1.5194 O.3      1  DIOX -0.6440
   5 C5       2.1355    -1.2049     0.0966 C.3      1  DIOX  0.0059
   6 C6       0.7540    -1.2059    -0.5417 C.3      1  DIOX -0.1988
   7 C7       0.8313    -1.1901    -2.0617 C.3      1  DIOX -0.4988
   8 C8       1.2489    -0.0097     3.4278 C.3      1  DIOX -0.4905
   9 H9       0.4650     0.9284    -0.3741 H        1  DIOX  0.1407
  10 H10     -1.0497    -0.0052    -0.3062 H        1  DIOX  0.1816
  11 H11      1.8454     0.8958     1.5379 H        1  DIOX  0.1342
  12 H12      2.6928    -2.1161    -0.1368 H        1  DIOX  0.1817
  13 H13      2.7147    -0.3407    -0.2727 H        1  DIOX  0.1406
  14 H14      0.2306    -2.1055    -0.1976 H        1  DIOX  0.1878
  15 H15      1.3512    -0.2943    -2.4174 H        1  DIOX  0.1601
  16 H16      1.3715    -2.0642    -2.4373 H        1  DIOX  0.1716
  17 H17     -0.1683    -1.1976    -2.5062 H        1  DIOX  0.1716
  18 H18      0.7029     0.8669     3.7805 H        1  DIOX  0.1708
  19 H19      0.7244    -0.9127     3.7442 H        1  DIOX  0.1861
  20 H20      2.2550    -0.0102     3.8505 H        1  DIOX  0.1708
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    6    7 1 
   8    3    8 1 
   9    9    1 1 
  10   10    1 1 
  11   11    3 1 
  12   12    5 1 
  13   13    5 1 
  14   14    6 1 
  15   15    7 1 
  16   16    7 1 
  17   17    7 1 
  18   18    8 1 
  19   19    8 1 
  20   20    8 1 
@SUBSTRUCTURE
   1  DIOX    1
@COMMENT
COMMENT 2,5-DIMETHYL-1,3-DIOXANE (5-EQ)
@MOLECULE
KT04B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  DIOX -0.0112
   2 O2       0.0000     0.0000     1.4296 O.3      1  DIOX -0.6424
   3 C3       1.3241     0.0000     1.9258 C.3      1  DIOX  0.4691
   4 O4       2.0392    -1.1493     1.5166 O.3      1  DIOX -0.6425
   5 C5       2.1318    -1.2015     0.0909 C.3      1  DIOX -0.0112
   6 C6       0.7386    -1.2248    -0.5290 C.3      1  DIOX -0.1976
   7 C7      -0.0014    -2.5124    -0.1885 C.3      1  DIOX -0.4793
   8 C8       1.2552    -0.0087     3.4274 C.3      1  DIOX -0.4899
   9 H9       0.4749     0.9239    -0.3691 H        1  DIOX  0.1499
  10 H10     -1.0506     0.0064    -0.3021 H        1  DIOX  0.1821
  11 H11      1.8455     0.8958     1.5353 H        1  DIOX  0.1355
  12 H12      2.6986    -2.1067    -0.1420 H        1  DIOX  0.1821
  13 H13      2.7000    -0.3303    -0.2744 H        1  DIOX  0.1499
  14 H14      0.8393    -1.1285    -1.6194 H        1  DIOX  0.1635
  15 H15     -0.1022    -2.6091     0.8932 H        1  DIOX  0.1983
  16 H16     -1.0017    -2.5167    -0.6318 H        1  DIOX  0.1579
  17 H17      0.5401    -3.3851    -0.5658 H        1  DIOX  0.1579
  18 H18      0.7093     0.8677     3.7810 H        1  DIOX  0.1714
  19 H19      0.7325    -0.9117     3.7469 H        1  DIOX  0.1850
  20 H20      2.2626    -0.0079     3.8473 H        1  DIOX  0.1714
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    6    7 1 
   8    3    8 1 
   9    9    1 1 
  10   10    1 1 
  11   11    3 1 
  12   12    5 1 
  13   13    5 1 
  14   14    6 1 
  15   15    7 1 
  16   16    7 1 
  17   17    7 1 
  18   18    8 1 
  19   19    8 1 
  20   20    8 1 
@SUBSTRUCTURE
   1  DIOX    1
@COMMENT
COMMENT 2,5-DIMETHYL-1,3-DIOXANE (5-AXIAL)
@MOLECULE
KT05A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  KT05 -0.1791
   2 O2       0.0000     0.0000     1.4250 O.3      1  KT05 -0.6189
   3 C3       1.2991     0.0000     1.9541 C.3      1  KT05  0.2729
   4 O4       2.0191     1.1766     1.6628 O.3      1  KT05 -0.7340
   5 H1       1.5254     1.9108     2.0682 H        1  KT05  0.4397
   6 H6       0.4654     0.9045    -0.3996 H        1  KT05  0.1716
   7 H7       0.5341    -0.8766    -0.3886 H        1  KT05  0.1472
   8 H8      -1.0442    -0.0468    -0.3076 H        1  KT05  0.1778
   9 H9       1.9026    -0.8131     1.5338 H        1  KT05  0.1589
  10 H10      1.1673    -0.1429     3.0316 H        1  KT05  0.1640
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4    5 1 
@SUBSTRUCTURE
   1  KT05    1
@COMMENT
COMMENT METHOXYMETHANOL, COCO G+, HOCO G+
@MOLECULE
KT05B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  KT05 -0.1861
   2 O2       0.0000     0.0000     1.4179 O.3      1  KT05 -0.6005
   3 C3       1.2964     0.0000     1.9571 C.3      1  KT05  0.2775
   4 O4       2.0311     1.1749     1.6995 O.3      1  KT05 -0.7326
   5 H1       2.4358     1.0969     0.8207 H        1  KT05  0.4397
   6 H6       0.3571     0.9536    -0.4042 H        1  KT05  0.1555
   7 H7       0.6189    -0.8173    -0.3983 H        1  KT05  0.1376
   8 H8      -1.0326    -0.1507    -0.3127 H        1  KT05  0.1881
   9 H9       1.8480    -0.8845     1.5972 H        1  KT05  0.1332
  10 H10      1.1629    -0.0508     3.0364 H        1  KT05  0.1874
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4    5 1 
@SUBSTRUCTURE
   1  KT05    1
@COMMENT
COMMENT METHOXYMETHANOL, COCO G+, HOCO G-
@MOLECULE
NC03A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC03 -0.5269
   2 C2       0.0000     0.0000     1.5127 C.3      1  NC03 -0.2162
   3 N3       1.4255     0.0000     2.0343 N.3      1  NC03 -0.8570
   4 H4      -1.0341     0.0001    -0.3492 H        1  NC03  0.2524
   5 H5       0.4848     0.8911    -0.4059 H        1  NC03  0.2088
   6 H6       0.4846    -0.8912    -0.4059 H        1  NC03  0.2088
   7 H7      -0.4750    -0.8875     1.9316 H        1  NC03  0.2618
   8 H8      -0.4750     0.8875     1.9315 H        1  NC03  0.2618
   9 H9       1.4623     0.0001     3.0623 H        1  NC03  0.4734
  10 H10      1.9401    -0.8277     1.7060 H        1  NC03  0.4666
  11 H11      1.9402     0.8276     1.7059 H        1  NC03  0.4666
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    9 1 
@SUBSTRUCTURE
   1  NC03    1
@COMMENT
COMMENT N-ETHYLAMINE CATION
@MOLECULE
NC03T
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC03 -0.5431
   2 C2       0.0000     0.0000     1.5137 C.3      1  NC03 -0.1901
   3 N3       1.4390     0.0000     2.0479 N.3      1  NC03 -0.8799
   4 H4      -1.0346     0.0000    -0.3492 H        1  NC03  0.2522
   5 H5       0.4836     0.8931    -0.4033 H        1  NC03  0.2119
   6 H6       0.4836    -0.8931    -0.4033 H        1  NC03  0.2119
   7 H7      -0.4824    -0.8854     1.9267 H        1  NC03  0.2603
   8 H8      -0.4824     0.8854     1.9267 H        1  NC03  0.2603
   9 H9       1.6379     0.8257     2.6263 H        1  NC03  0.4727
  10 H10      1.6379    -0.8257     2.6263 H        1  NC03  0.4727
  11 H11      2.1195     0.0000     1.2770 H        1  NC03  0.4708
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    9 1 
@SUBSTRUCTURE
   1  NC03    1
@COMMENT
COMMENT N-ETHYLAMINE CATION, H11-N3-C2-C1=0
@MOLECULE
NC05A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC05 -0.5246
   2 C2       0.0000     0.0000     1.5266 C.3      1  NC05 -0.3553
   3 C3       1.3866     0.0000     2.1427 C.3      1  NC05 -0.2134
   4 N4       2.1425     1.2560     1.7477 N.3      1  NC05 -0.8646
   5 H5       0.3766     0.9351    -0.4288 H        1  NC05  0.1522
   6 H6       0.5911    -0.8296    -0.3979 H        1  NC05  0.1970
   7 H7      -1.0191    -0.1148    -0.3725 H        1  NC05  0.2386
   8 H8      -0.4963    -0.9028     1.8954 H        1  NC05  0.2429
   9 H9      -0.5801     0.8434     1.9191 H        1  NC05  0.2026
  10 H10      1.9919    -0.8378     1.7911 H        1  NC05  0.2558
  11 H11      1.3621    -0.0094     3.2336 H        1  NC05  0.2612
  12 H12      3.0884     1.2812     2.1506 H        1  NC05  0.4724
  13 H13      2.2365     1.3225     0.7263 H        1  NC05  0.4702
  14 H14      1.6473     2.0998     2.0650 H        1  NC05  0.4647
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4   14 1 
  12    4   13 1 
  13    4   12 1 
@SUBSTRUCTURE
   1  NC05    1
@COMMENT
COMMENT N-PROPLYAMINE CATION, GAUCHE
@MOLECULE
NC05B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC05 -0.5019
   2 C2       0.0000     0.0000     1.5275 C.3      1  NC05 -0.3522
   3 C3       1.4202     0.0000     2.0584 C.3      1  NC05 -0.2050
   4 N4       1.4186     0.0000     3.5767 N.3      1  NC05 -0.8631
   5 H5       0.5000     0.8870    -0.3959 H        1  NC05  0.1929
   6 H6       0.5004    -0.8868    -0.3959 H        1  NC05  0.1929
   7 H7      -1.0255    -0.0002    -0.3718 H        1  NC05  0.2220
   8 H8      -0.5328    -0.8838     1.8970 H        1  NC05  0.1984
   9 H9      -0.5328     0.8838     1.8970 H        1  NC05  0.1984
  10 H10      1.9758     0.8885     1.7528 H        1  NC05  0.2566
  11 H11      1.9758    -0.8885     1.7528 H        1  NC05  0.2566
  12 H12      2.3698    -0.0001     3.9687 H        1  NC05  0.4728
  13 H13      0.9313     0.8276     3.9443 H        1  NC05  0.4658
  14 H14      0.9312    -0.8275     3.9443 H        1  NC05  0.4658
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4   12 1 
  12    4   13 1 
  13    4   14 1 
@SUBSTRUCTURE
   1  NC05    1
@COMMENT
COMMENT N-PROPYLAMINE CATION, ANTI
@MOLECULE
NC07A
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC07 -0.5326
   2 C2       0.0000     0.0000     1.5179 C.3      1  NC07 -0.1435
   3 N3       1.3861     0.0000     2.0084 N.2      1  NC07 -0.8129
   4 C4       1.7369    -0.0001     3.2910 C.2      1  NC07  1.0761
   5 N5       0.7985    -0.0001     4.2425 N.3      1  NC07 -0.9320
   6 N6       3.0295    -0.0001     3.6416 N.3      1  NC07 -0.9321
   7 H7      -1.0290     0.0000    -0.3633 H        1  NC07  0.2273
   8 H8       0.4940    -0.8917    -0.3926 H        1  NC07  0.2004
   9 H9       0.4940     0.8917    -0.3926 H        1  NC07  0.2004
  10 H10     -0.5107     0.8916     1.8967 H        1  NC07  0.2138
  11 H11     -0.5107    -0.8916     1.8967 H        1  NC07  0.2138
  12 H12     -0.1853     0.0000     4.0131 H        1  NC07  0.4581
  13 H13      1.0413    -0.0002     5.2241 H        1  NC07  0.4444
  14 H14      3.7659    -0.0001     2.9489 H        1  NC07  0.4438
  15 H15      3.3168    -0.0001     4.6109 H        1  NC07  0.4436
  16 H16      2.1239     0.0000     1.3125 H        1  NC07  0.4314
@BOND
   1    1    9 1 
   2    1    8 1 
   3    1    7 1 
   4    1    2 1 
   5    2   11 1 
   6    2   10 1 
   7    2    3 1 
   8    3   16 1 
   9    3    4 2 
  10    4    6 am
  11    4    5 am
  12    5   13 1 
  13    5   12 1 
  14    6   15 1 
  15    6   14 1 
@SUBSTRUCTURE
   1  NC07    1
@COMMENT
COMMENT ETHYLGUANIDINE CATION, C-C-N=C ANTI
@MOLECULE
NC07B
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NC07 -0.4932
   2 C2       0.0000     0.0000     1.5217 C.3      1  NC07 -0.1761
   3 N3       1.3545     0.0000     2.0954 N.2      1  NC07 -0.7871
   4 C4       2.0706    -1.0842     2.3790 C.2      1  NC07  1.0389
   5 N5       1.6681    -2.2967     1.9840 N.3      1  NC07 -0.9229
   6 N6       3.2012    -0.9749     3.0905 N.3      1  NC07 -0.9235
   7 H7      -1.0288     0.0238    -0.3667 H        1  NC07  0.2186
   8 H8       0.4856    -0.8877    -0.4139 H        1  NC07  0.1669
   9 H9       0.5185     0.8790    -0.3878 H        1  NC07  0.2016
  10 H10     -0.4942     0.8926     1.9095 H        1  NC07  0.2413
  11 H11     -0.5353    -0.8581     1.9367 H        1  NC07  0.2160
  12 H12      0.9670    -2.4127     1.2655 H        1  NC07  0.4538
  13 H13      2.0603    -3.1351     2.3927 H        1  NC07  0.4459
  14 H14      3.4147    -0.1367     3.6150 H        1  NC07  0.4441
  15 H15      3.8864    -1.7189     3.1055 H        1  NC07  0.4438
  16 H16      1.8151     0.8974     2.2071 H        1  NC07  0.4319
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2   10 1 
   7    2   11 1 
   8    3    4 2 
   9    3   16 1 
  10    4    5 am
  11    4    6 am
  12    5   12 1 
  13    5   13 1 
  14    6   14 1 
  15    6   15 1 
@SUBSTRUCTURE
   1  NC07    1
@COMMENT
COMMENT ETHYLGUANIDINE CATION, C-C-N=C GAUCHE
@MOLECULE
NC11A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NC11  0.4773
   2 N2       0.0000     0.0000     1.3108 N.3      1  NC11 -0.7000
   3 C3       1.2097     0.0000     2.1383 C.3      1  NC11 -0.3485
   4 N4       1.0903     0.0000    -0.7419 N.2      1  NC11 -0.8483
   5 H5      -0.9573     0.0000    -0.5120 H        1  NC11  0.3144
   6 H6      -0.9051     0.0000     1.7704 H        1  NC11  0.4577
   7 H7       0.9070     0.0000     3.1827 H        1  NC11  0.2586
   8 H8       1.7989     0.8983     1.9406 H        1  NC11  0.2325
   9 H9       1.7989    -0.8983     1.9406 H        1  NC11  0.2325
  10 H10      2.0260     0.0000    -0.3499 H        1  NC11  0.4606
  11 H11      1.0155     0.0000    -1.7529 H        1  NC11  0.4633
@BOND
   1    1    5 1 
   2    1    4 2 
   3    1    2 am
   4    2    6 1 
   5    2    3 1 
   6    3    9 1 
   7    3    8 1 
   8    3    7 1 
   9    4   11 1 
  10    4   10 1 
@SUBSTRUCTURE
   1  NC11    1
@COMMENT
COMMENT N-METHYLFORMAMIDINE CATION, C-N-C=N CIS 
@MOLECULE
NC11B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NC11  0.4967
   2 N2       0.0000     0.0000     1.3088 N.3      1  NC11 -0.7037
   3 C3       1.2170     0.0000     2.1334 C.3      1  NC11 -0.3190
   4 N4      -1.0770    -0.0004    -0.7629 N.2      1  NC11 -0.8515
   5 H5       0.9633    -0.0001    -0.5015 H        1  NC11  0.3081
   6 H6      -0.8907     0.0007     1.8040 H        1  NC11  0.4422
   7 H7       1.2294    -0.8941     2.7565 H        1  NC11  0.2455
   8 H8       1.2288     0.8932     2.7577 H        1  NC11  0.2455
   9 H9       2.0881     0.0007     1.4795 H        1  NC11  0.2222
  10 H10     -2.0216    -0.0001    -0.3905 H        1  NC11  0.4520
  11 H11     -0.9832    -0.0007    -1.7722 H        1  NC11  0.4620
@BOND
   1    1    2 am
   2    1    4 2 
   3    1    5 1 
   4    2    3 1 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    3    9 1 
   9    4   10 1 
  10    4   11 1 
@SUBSTRUCTURE
   1  NC11    1
@COMMENT
COMMENT N-METHYLFORMAMIDINE CATION, C-N-C=N TRANS
@MOLECULE
NH02A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PROP -0.4849
   2 C2       0.0000     0.0000     1.5252 C.3      1  PROP -0.3135
   3 C3       1.4098     0.0000     2.1140 C.3      1  PROP -0.1227
   4 N4       1.4948     0.0013     3.5754 N.3      1  PROP -0.8258
   5 H5       0.5140     0.8835    -0.3898 H        1  PROP  0.1588
   6 H6       0.5139    -0.8835    -0.3898 H        1  PROP  0.1588
   7 H7      -1.0169     0.0001    -0.4008 H        1  PROP  0.1648
   8 H8      -0.5405    -0.8789     1.8983 H        1  PROP  0.1468
   9 H9      -0.5404     0.8790     1.8983 H        1  PROP  0.1468
  10 H10      1.9570     0.8766     1.7492 H        1  PROP  0.1600
  11 H11      1.9564    -0.8776     1.7508 H        1  PROP  0.1600
  12 H12      1.0007     0.8143     3.9401 H        1  PROP  0.3254
  13 H13      1.0010    -0.8112     3.9415 H        1  PROP  0.3254
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  PROP    1
@COMMENT
COMMENT ANTI-PROPYLAMINE
@MOLECULE
NH02B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PROP -0.4852
   2 C2       0.0000     0.0000     1.5245 C.3      1  PROP -0.3128
   3 C3       1.4045     0.0000     2.1318 C.3      1  PROP -0.1303
   4 N4       2.2445    -1.1614     1.8341 N.3      1  PROP -0.8302
   5 H5       0.5330     0.8735    -0.3887 H        1  PROP  0.1583
   6 H6       0.4850    -0.8950    -0.3991 H        1  PROP  0.1478
   7 H7      -1.0180     0.0247    -0.3975 H        1  PROP  0.1671
   8 H8      -0.5471    -0.8765     1.8952 H        1  PROP  0.1467
   9 H9      -0.5424     0.8806     1.8904 H        1  PROP  0.1560
  10 H10      1.3290     0.0778     3.2218 H        1  PROP  0.1656
  11 H11      1.9465     0.8909     1.7935 H        1  PROP  0.1591
  12 H12      1.7571    -2.0131     2.1098 H        1  PROP  0.3252
  13 H13      2.3966    -1.2326     0.8302 H        1  PROP  0.3327
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  PROP    1
@COMMENT
COMMENT GAUCHE-PROPYLAMINE
@MOLECULE
NH03A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ISOP -0.4776
   2 C2       0.0000     0.0000     1.5279 C.3      1  ISOP  0.0141
   3 C3       1.4169     0.0000     2.0818 C.3      1  ISOP -0.4676
   4 N4      -0.7291     1.1263     2.1229 N.3      1  ISOP -0.8210
   5 H5       0.5047     0.8965    -0.3769 H        1  ISOP  0.1477
   6 H6       0.5189    -0.8754    -0.4035 H        1  ISOP  0.1586
   7 H7      -1.0225    -0.0033    -0.3908 H        1  ISOP  0.1529
   8 H8      -0.5054    -0.9097     1.8749 H        1  ISOP  0.1617
   9 H9       1.9807    -0.8661     1.7244 H        1  ISOP  0.1559
  10 H10      1.9490     0.9027     1.7609 H        1  ISOP  0.1449
  11 H11      1.3959    -0.0137     3.1732 H        1  ISOP  0.1815
  12 H12     -0.3016     1.9971     1.8048 H        1  ISOP  0.3207
  13 H13     -1.6842     1.1400     1.7652 H        1  ISOP  0.3281
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  ISOP    1
@COMMENT
COMMENT ISOPROPYLAMINE - C1 (H-C-N-LP GAUCHE)
@MOLECULE
NH03B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ISOP -0.4694
   2 C2       0.0000     0.0000     1.5206 C.3      1  ISOP  0.0198
   3 C3       1.4163     0.0000     2.0742 C.3      1  ISOP -0.4695
   4 N4      -0.6773     1.2168     1.9831 N.3      1  ISOP -0.8303
   5 H5       0.5077     0.8960    -0.3665 H        1  ISOP  0.1733
   6 H6       0.5105    -0.8845    -0.3913 H        1  ISOP  0.1555
   7 H7      -1.0217     0.0009    -0.3938 H        1  ISOP  0.1508
   8 H8      -0.5032    -0.9209     1.8642 H        1  ISOP  0.1332
   9 H9       1.9668    -0.8842     1.7406 H        1  ISOP  0.1555
  10 H10      1.9421     0.8963     1.7353 H        1  ISOP  0.1733
  11 H11      1.4111     0.0002     3.1691 H        1  ISOP  0.1508
  12 H12     -1.6437     1.2132     1.6571 H        1  ISOP  0.3284
  13 H13     -0.7249     1.2135     3.0019 H        1  ISOP  0.3284
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  ISOP    1
@COMMENT
COMMENT ISOPROPYLAMINE - CS (H-C-N-LP ANTI) 
@MOLECULE
NH03J
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4998
   2 C2       0.0000     0.0000     1.5227 C.3      1  NH03  0.0708
   3 C3       1.4193     0.0000     2.0746 C.3      1  NH03 -0.5005
   4 N1      -0.7732    -1.1365     2.0569 N.3      1  NH03 -0.8602
   5 H5      -1.0238    -0.0142    -0.3866 H        1  NH03  0.1666
   6 H6       0.4963     0.8909    -0.3957 H        1  NH03  0.1624
   7 H7       0.5250    -0.8835    -0.3791 H        1  NH03  0.1506
   8 H8      -0.4890     0.9240     1.8602 H        1  NH03  0.1609
   9 H9       1.9670     0.8916     1.7562 H        1  NH03  0.1628
  10 H10      1.4077    -0.0157     3.1688 H        1  NH03  0.1680
  11 H11      1.9640    -0.8824     1.7215 H        1  NH03  0.1503
  12 H12     -1.1264    -1.7142     1.2977 H        1  NH03  0.3340
  13 H13     -0.1755    -1.7389     2.6181 H        1  NH03  0.3339
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 120 DEG
@MOLECULE
NH03K
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4924
   2 C2       0.0000     0.0000     1.5227 C.3      1  NH03  0.0482
   3 C3       1.4207     0.0000     2.0762 C.3      1  NH03 -0.4845
   4 N1      -0.8130    -1.1299     1.9887 N.3      1  NH03 -0.8457
   5 H5      -1.0246    -0.0237    -0.3801 H        1  NH03  0.1791
   6 H6       0.4964     0.8911    -0.3928 H        1  NH03  0.1627
   7 H7       0.5320    -0.8793    -0.3812 H        1  NH03  0.1460
   8 H8      -0.5108     0.9195     1.8381 H        1  NH03  0.1617
   9 H9       1.9805     0.8799     1.7434 H        1  NH03  0.1585
  10 H10      1.4130     0.0028     3.1711 H        1  NH03  0.1556
  11 H11      1.9555    -0.8951     1.7411 H        1  NH03  0.1504
  12 H12     -0.7038    -1.9205     1.3569 H        1  NH03  0.3284
  13 H13     -0.5217    -1.4341     2.9151 H        1  NH03  0.3319
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 150 DEG
@MOLECULE
NH03L
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4686
   2 C2       0.0000     0.0000     1.5213 C.3      1  NH03  0.0147
   3 C3       1.4226     0.0000     2.0775 C.3      1  NH03 -0.4776
   4 N1      -0.8196    -1.1268     1.9829 N.3      1  NH03 -0.8211
   5 H5      -1.0242     0.0114    -0.3781 H        1  NH03  0.1817
   6 H6       0.5360     0.8674    -0.3950 H        1  NH03  0.1563
   7 H7       0.4951    -0.9015    -0.3787 H        1  NH03  0.1447
   8 H8      -0.5084     0.9097     1.8643 H        1  NH03  0.1619
   9 H9       1.9881     0.8746     1.7401 H        1  NH03  0.1586
  10 H10      1.4143     0.0049     3.1723 H        1  NH03  0.1529
  11 H11      1.9566    -0.8976     1.7462 H        1  NH03  0.1477
  12 H12     -0.3776    -1.9967     1.6818 H        1  NH03  0.3207
  13 H13     -0.8183    -1.1532     3.0028 H        1  NH03  0.3280
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 180 DEG
@MOLECULE
NH03M
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4504
   2 C2       0.0000     0.0000     1.5208 C.3      1  NH03  0.0123
   3 C3       1.4230     0.0000     2.0780 C.3      1  NH03 -0.4841
   4 N1      -0.8060    -1.1384     1.9993 N.3      1  NH03 -0.8260
   5 H5      -1.0242     0.0280    -0.3765 H        1  NH03  0.1764
   6 H6       0.5526     0.8560    -0.3995 H        1  NH03  0.1479
   7 H7       0.4719    -0.9153    -0.3724 H        1  NH03  0.1493
   8 H8      -0.4935     0.9085     1.8865 H        1  NH03  0.1565
   9 H9       1.9920     0.8688     1.7325 H        1  NH03  0.1607
  10 H10      1.4142     0.0114     3.1723 H        1  NH03  0.1544
  11 H11      1.9552    -0.9004     1.7504 H        1  NH03  0.1498
  12 H12     -0.1905    -1.9415     2.1371 H        1  NH03  0.3241
  13 H13     -1.1550    -0.9241     2.9332 H        1  NH03  0.3288
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 210 DEG
@MOLECULE
NH03N
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4411
   2 C2       0.0000     0.0000     1.5237 C.3      1  NH03  0.0303
   3 C3       1.4211     0.0000     2.0738 C.3      1  NH03 -0.4963
   4 N1      -0.7603    -1.1713     2.0058 N.3      1  NH03 -0.8508
   5 H5      -1.0251    -0.0057    -0.3774 H        1  NH03  0.1645
   6 H6       0.5194     0.8768    -0.4012 H        1  NH03  0.1411
   7 H7       0.4965    -0.9026    -0.3674 H        1  NH03  0.1568
   8 H8      -0.4974     0.9175     1.8664 H        1  NH03  0.1477
   9 H9       1.9971     0.8477     1.6923 H        1  NH03  0.1643
  10 H10      1.4197     0.0503     3.1669 H        1  NH03  0.1564
  11 H11      1.9359    -0.9185     1.7714 H        1  NH03  0.1594
  12 H12     -0.1722    -1.7523     2.5994 H        1  NH03  0.3342
  13 H13     -1.5407    -0.8751     2.5859 H        1  NH03  0.3334
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 240 DEG
@MOLECULE
NH03O
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4495
   2 C2       0.0000     0.0000     1.5243 C.3      1  NH03  0.0324
   3 C3       1.4166     0.0000     2.0731 C.3      1  NH03 -0.4924
   4 N1      -0.7011    -1.2048     1.9879 N.3      1  NH03 -0.8479
   5 H5      -1.0232    -0.0385    -0.3850 H        1  NH03  0.1540
   6 H6       0.4806     0.9006    -0.3957 H        1  NH03  0.1447
   7 H7       0.5310    -0.8819    -0.3673 H        1  NH03  0.1662
   8 H8      -0.5130     0.9218     1.8455 H        1  NH03  0.1372
   9 H9       1.9872     0.8491     1.6884 H        1  NH03  0.1642
  10 H10      1.4184     0.0573     3.1665 H        1  NH03  0.1535
  11 H11      1.9242    -0.9224     1.7746 H        1  NH03  0.1710
  12 H12     -0.3562    -1.4903     2.9016 H        1  NH03  0.3337
  13 H13     -1.7003    -1.0369     2.0739 H        1  NH03  0.3330
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 270 DEG
@MOLECULE
NH03P
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH03 -0.4680
   2 C2       0.0000     0.0000     1.5208 C.3      1  NH03  0.0204
   3 C3       1.4159     0.0000     2.0745 C.3      1  NH03 -0.4710
   4 N1      -0.6784    -1.2161     1.9826 N.3      1  NH03 -0.8310
   5 H5      -1.0217    -0.0057    -0.3935 H        1  NH03  0.1509
   6 H6       0.5060     0.8872    -0.3913 H        1  NH03  0.1548
   7 H7       0.5116    -0.8936    -0.3667 H        1  NH03  0.1730
   8 H8      -0.5041     0.9212     1.8622 H        1  NH03  0.1331
   9 H9       1.9676     0.8823     1.7381 H        1  NH03  0.1562
  10 H10      1.4113     0.0035     3.1695 H        1  NH03  0.1508
  11 H11      1.9409    -0.8979     1.7381 H        1  NH03  0.1734
  12 H12     -0.6984    -1.2296     3.0021 H        1  NH03  0.3286
  13 H13     -1.6522    -1.2004     1.6803 H        1  NH03  0.3287
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
@SUBSTRUCTURE
   1  NH03    1
@COMMENT
COMMENT ISOPROPYLAMINE, H-C-N-H12 = 300 DEG
@MOLECULE
NH04A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CYCX -0.3091
   2 C2       0.0000     0.0000     1.5272 C.3      1  CYCX -0.3178
   3 C3       1.4259     0.0000     2.0740 C.3      1  CYCX -0.3079
   4 C4       2.2312    -1.1775     1.5381 C.3      1  CYCX  0.0257
   5 C5       2.2296    -1.1676     0.0143 C.3      1  CYCX -0.3079
   6 C6       0.8087    -1.1751    -0.5455 C.3      1  CYCX -0.3178
   7 N7       3.6117    -1.0746     2.0184 N.3      1  CYCX -0.8363
   8 H8      -1.0271    -0.0328    -0.3821 H        1  CYCX  0.1607
   9 H9      -0.5507     0.8670     1.9100 H        1  CYCX  0.1634
  10 H10      1.9447     0.9214     1.7810 H        1  CYCX  0.1704
  11 H11      2.7625    -0.2669    -0.3152 H        1  CYCX  0.1704
  12 H12      0.8347    -1.1462    -1.6409 H        1  CYCX  0.1634
  13 H13      4.1436    -1.8833     1.6953 H        1  CYCX  0.3282
  14 H14      3.6198    -1.1227     3.0377 H        1  CYCX  0.3282
  15 H15      0.4419     0.9387    -0.3598 H        1  CYCX  0.1540
  16 H16     -0.5299    -0.8918     1.8882 H        1  CYCX  0.1500
  17 H17      1.4159    -0.0246     3.1719 H        1  CYCX  0.1511
  18 H18      1.7305    -2.1074     1.8700 H        1  CYCX  0.1303
  19 H19      2.7957    -2.0292    -0.3643 H        1  CYCX  0.1511
  20 H20      0.3117    -2.1147    -0.2687 H        1  CYCX  0.1500
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    8 1 
   4    1   15 1 
   5    2    3 1 
   6    2    9 1 
   7    2   16 1 
   8    3    4 1 
   9    3   10 1 
  10    3   17 1 
  11    4    5 1 
  12    4    7 1 
  13    4   18 1 
  14    5    6 1 
  15    5   11 1 
  16    5   19 1 
  17    6   12 1 
  18    6   20 1 
  19    7   13 1 
  20    7   14 1 
@SUBSTRUCTURE
   1  CYCX    1
@COMMENT
COMMENT EQUATORIAL-CYCLOHEXYLAMINE
@MOLECULE
NH04B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CYCX -0.3133
   2 C2       0.0000     0.0000     1.5271 C.3      1  CYCX -0.3035
   3 C3       1.4272     0.0000     2.0700 C.3      1  CYCX -0.3122
   4 C4       2.2465    -1.1705     1.5276 C.3      1  CYCX  0.0045
   5 C5       2.2218    -1.1764    -0.0005 C.3      1  CYCX -0.3123
   6 C6       0.7972    -1.1807    -0.5498 C.3      1  CYCX -0.3035
   7 N7       1.6600    -2.4248     2.0154 N.3      1  CYCX -0.8346
   8 H8      -1.0282    -0.0254    -0.3802 H        1  CYCX  0.1584
   9 H9      -0.5424     0.8741     1.9073 H        1  CYCX  0.1531
  10 H10      1.9293     0.9353     1.7887 H        1  CYCX  0.1528
  11 H11      2.7536    -0.2852    -0.3598 H        1  CYCX  0.1529
  12 H12      0.8210    -1.1460    -1.6457 H        1  CYCX  0.1531
  13 H13      1.7091    -2.4470     3.0343 H        1  CYCX  0.3302
  14 H14      2.2229    -3.2107     1.6887 H        1  CYCX  0.3302
  15 H15      0.4457     0.9375    -0.3619 H        1  CYCX  0.1427
  16 H16     -0.5231    -0.8905     1.8895 H        1  CYCX  0.1794
  17 H17      1.4221    -0.0319     3.1680 H        1  CYCX  0.1507
  18 H18      3.2934    -1.0400     1.8552 H        1  CYCX  0.1413
  19 H19      2.7820    -2.0443    -0.3742 H        1  CYCX  0.1507
  20 H20      0.3040    -2.1153    -0.2646 H        1  CYCX  0.1794
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    8 1 
   4    1   15 1 
   5    2    3 1 
   6    2    9 1 
   7    2   16 1 
   8    3    4 1 
   9    3   10 1 
  10    3   17 1 
  11    4    5 1 
  12    4    7 1 
  13    4   18 1 
  14    5    6 1 
  15    5   11 1 
  16    5   19 1 
  17    6   12 1 
  18    6   20 1 
  19    7   13 1 
  20    7   14 1 
@SUBSTRUCTURE
   1  CYCX    1
@COMMENT
COMMENT AXIAL-CYCLOHEXYLAMINE
@MOLECULE
NH06A
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  EQAZ -0.6858
   2 C2       0.0000     0.0000     1.4821 C.3      1  EQAZ -0.1285
   3 C3       1.5372     0.0000     1.4334 C.3      1  EQAZ -0.3560
   4 C4       1.3671     0.5725     0.0161 C.3      1  EQAZ -0.1285
   5 H5      -0.7101     0.5924    -0.4309 H        1  EQAZ  0.3309
   6 H6      -0.5094    -0.8538     1.9393 H        1  EQAZ  0.1666
   7 H7      -0.3836     0.9282     1.9310 H        1  EQAZ  0.1438
   8 H8       2.0747     0.6006     2.1691 H        1  EQAZ  0.1653
   9 H9       1.9412    -1.0135     1.4145 H        1  EQAZ  0.1817
  10 H10      2.0250     0.2075    -0.7785 H        1  EQAZ  0.1666
  11 H11      1.3931     1.6723     0.0257 H        1  EQAZ  0.1438
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 1 
   4    2    7 1 
   5    2    6 1 
   6    2    3 1 
   7    3    9 1 
   8    3    8 1 
   9    3    4 1 
  10    4   11 1 
  11    4   10 1 
@SUBSTRUCTURE
   1  EQAZ    1
@COMMENT
COMMENT EQUATORIAL AZETIDINE
@MOLECULE
NH06J
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  EQAZ -0.7016
   2 C2       0.0000     0.0000     1.4894 C.3      1  EQAZ -0.1176
   3 C3       1.5420     0.0000     1.5200 C.3      1  EQAZ -0.3854
   4 C4       1.4892     0.0000    -0.0214 C.3      1  EQAZ -0.1176
   5 H5      -0.3909     0.8567    -0.3855 H        1  EQAZ  0.3332
   6 H6      -0.4751    -0.8966     1.8994 H        1  EQAZ  0.1686
   7 H7      -0.4695     0.8757     1.9518 H        1  EQAZ  0.1535
   8 H8       1.9856     0.8970     1.9574 H        1  EQAZ  0.1698
   9 H9       2.0062    -0.8764     1.9773 H        1  EQAZ  0.1750
  10 H10      1.8922    -0.8966    -0.5024 H        1  EQAZ  0.1686
  11 H11      1.9448     0.8757    -0.4975 H        1  EQAZ  0.1535
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 1 
   4    2    7 1 
   5    2    6 1 
   6    2    3 1 
   7    3    9 1 
   8    3    8 1 
   9    3    4 1 
  10    4   11 1 
  11    4   10 1 
@SUBSTRUCTURE
   1  EQAZ    1
@COMMENT
COMMENT AZETIDINE, RING PLANAR
@MOLECULE
NH07A
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  AXPI -0.6938
   2 C2       0.0000     0.0000     1.4620 C.3      1  AXPI -0.1297
   3 C3       1.4394     0.0000     1.9591 C.3      1  AXPI -0.3053
   4 C4       2.1899    -1.2119     1.4103 C.3      1  AXPI -0.3213
   5 C5       2.0666    -1.2751    -0.1109 C.3      1  AXPI -0.3053
   6 C6       0.6020    -1.2247    -0.5249 C.3      1  AXPI -0.1297
   7 H7      -0.9592     0.0756    -0.3373 H        1  AXPI  0.3356
   8 H8      -0.5262    -0.8774     1.8849 H        1  AXPI  0.1287
   9 H9      -0.5254     0.8962     1.8085 H        1  AXPI  0.1653
  10 H10      1.4578     0.0034     3.0552 H        1  AXPI  0.1567
  11 H11      1.9234     0.9211     1.6159 H        1  AXPI  0.1678
  12 H12      1.7614    -2.1258     1.8435 H        1  AXPI  0.1491
  13 H13      3.2431    -1.1835     1.7118 H        1  AXPI  0.1631
  14 H14      2.5354    -2.1864    -0.5001 H        1  AXPI  0.1567
  15 H15      2.5821    -0.4187    -0.5595 H        1  AXPI  0.1678
  16 H16      0.0932    -2.1369    -0.1579 H        1  AXPI  0.1288
  17 H17      0.5120    -1.2151    -1.6162 H        1  AXPI  0.1653
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    2 1 
   9    9    2 1 
  10   10    3 1 
  11   11    3 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
  16   16    6 1 
  17   17    6 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT EQUATORIAL-PIPERIDINE
@MOLECULE
NH07B
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  AXPI -0.6721
   2 C2       0.0000     0.0000     1.4645 C.3      1  AXPI -0.1405
   3 C3       1.3966     0.0000     2.0868 C.3      1  AXPI -0.3202
   4 C4       2.2223    -1.1643     1.5424 C.3      1  AXPI -0.3150
   5 C5       2.2357    -1.1426     0.0149 C.3      1  AXPI -0.3202
   6 C6       0.8077    -1.1007    -0.5297 C.3      1  AXPI -0.1406
   7 H7       0.4033     0.8814    -0.3233 H        1  AXPI  0.3223
   8 H8      -0.5419    -0.8988     1.7874 H        1  AXPI  0.1594
   9 H9      -0.5819     0.8626     1.8073 H        1  AXPI  0.1684
  10 H10      1.3257    -0.0504     3.1805 H        1  AXPI  0.1607
  11 H11      1.8963     0.9476     1.8434 H        1  AXPI  0.1460
  12 H12      1.7788    -2.1094     1.8840 H        1  AXPI  0.1530
  13 H13      3.2434    -1.1343     1.9394 H        1  AXPI  0.1643
  14 H14      2.7691    -2.0150    -0.3825 H        1  AXPI  0.1607
  15 H15      2.7773    -0.2524    -0.3331 H        1  AXPI  0.1460
  16 H16      0.2918    -2.0344    -0.2692 H        1  AXPI  0.1594
  17 H17      0.8068    -1.0312    -1.6230 H        1  AXPI  0.1684
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    2 1 
   9    9    2 1 
  10   10    3 1 
  11   11    3 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
  16   16    6 1 
  17   17    6 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT AXIAL-PIPERIDINE
@MOLECULE
NH09A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXNM -0.3094
   2 C2       0.0000     0.0000     1.5222 C.3      1  AXNM -0.1180
   3 N3       1.3657     0.0000     2.0370 N.3      1  AXNM -0.5554
   4 C4       2.0742     1.1993     1.6011 C.3      1  AXNM -0.1180
   5 C5       2.1607     1.2496     0.0823 C.3      1  AXNM -0.3094
   6 C6       0.7660     1.2063    -0.5332 C.3      1  AXNM -0.3204
   7 C7       1.3635    -0.0919     3.4878 C.3      1  AXNM -0.2837
   8 H8      -1.0323    -0.0021    -0.3692 H        1  AXNM  0.1589
   9 H9       0.4765    -0.9236    -0.3476 H        1  AXNM  0.1672
  10 H10     -0.5073    -0.8940     1.9024 H        1  AXNM  0.1652
  11 H11     -0.5666     0.8792     1.8936 H        1  AXNM  0.1271
  12 H12      3.0788     1.1793     2.0388 H        1  AXNM  0.1652
  13 H13      1.5738     2.1168     1.9752 H        1  AXNM  0.1271
  14 H14      2.7433     0.3874    -0.2613 H        1  AXNM  0.1672
  15 H15      2.6966     2.1546    -0.2273 H        1  AXNM  0.1589
  16 H16      0.8242     1.1776    -1.6272 H        1  AXNM  0.1637
  17 H17      0.2249     2.1243    -0.2672 H        1  AXNM  0.1508
  18 H18      0.8521     0.7609     3.9706 H        1  AXNM  0.1309
  19 H19      0.8595    -1.0127     3.7939 H        1  AXNM  0.1661
  20 H20      2.3938    -0.1257     3.8525 H        1  AXNM  0.1661
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    3    7 1 
   8    8    1 1 
   9    9    1 1 
  10   10    2 1 
  11   11    2 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
  16   16    6 1 
  17   17    6 1 
  18   18    7 1 
  19   19    7 1 
  20   20    7 1 
@SUBSTRUCTURE
   1  AXNM    1
@COMMENT
COMMENT EQUATORIAL-N-METHYL PIPERIDINE
@MOLECULE
NH09B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXNM -0.3247
   2 C2       0.0000     0.0000     1.5308 C.3      1  AXNM -0.1347
   3 N3       1.3338     0.0000     2.1303 N.3      1  AXNM -0.5451
   4 C4       2.1227     1.1191     1.6169 C.3      1  AXNM -0.1347
   5 C5       2.2202     1.1698     0.0901 C.3      1  AXNM -0.3247
   6 C6       0.8211     1.1773    -0.5242 C.3      1  AXNM -0.3147
   7 C7       2.0138    -1.2800     2.0015 C.3      1  AXNM -0.2903
   8 H8      -1.0312     0.0505    -0.3703 H        1  AXNM  0.1606
   9 H9       0.4225    -0.9402    -0.3748 H        1  AXNM  0.1564
  10 H10     -0.5517    -0.8617     1.9241 H        1  AXNM  0.1657
  11 H11     -0.5171     0.9024     1.8857 H        1  AXNM  0.1621
  12 H12      3.1183     1.0735     2.0733 H        1  AXNM  0.1657
  13 H13      1.6475     2.0437     1.9730 H        1  AXNM  0.1620
  14 H14      2.7803     0.3020    -0.2789 H        1  AXNM  0.1564
  15 H15      2.7834     2.0600    -0.2156 H        1  AXNM  0.1606
  16 H16      0.8767     1.1561    -1.6186 H        1  AXNM  0.1636
  17 H17      0.3162     2.1146    -0.2520 H        1  AXNM  0.1512
  18 H18      1.4008    -2.0523     2.4753 H        1  AXNM  0.1653
  19 H19      2.2251    -1.6025     0.9696 H        1  AXNM  0.1341
  20 H20      2.9658    -1.2275     2.5379 H        1  AXNM  0.1653
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    3    7 1 
   8    8    1 1 
   9    9    1 1 
  10   10    2 1 
  11   11    2 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
  16   16    6 1 
  17   17    6 1 
  18   18    7 1 
  19   19    7 1 
  20   20    7 1 
@SUBSTRUCTURE
   1  AXNM    1
@COMMENT
COMMENT AXIAL-N-METHYL PIPERIDINE
@MOLECULE
NH10A
    4     3    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  NH3 -0.9889
   2 H2       0.0000     0.0000     1.0168 H        1  NH3  0.3296
   3 H3       0.9756     0.0000    -0.2864 H        1  NH3  0.3297
   4 H4      -0.3827    -0.8974    -0.2864 H        1  NH3  0.3297
@BOND
   1    1    4 1 
   2    1    3 1 
   3    1    2 1 
@SUBSTRUCTURE
   1  NH3    1
@COMMENT
COMMENT AMMONIA
@MOLECULE
NH10T
    4     3    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  NH3 -1.0831
   2 H2       0.0000     0.0000     0.9995 H        1  NH3  0.3610
   3 H3       0.8656     0.0000    -0.4998 H        1  NH3  0.3610
   4 H4      -0.8656     0.0000    -0.4998 H        1  NH3  0.3610
@BOND
   1    1    4 1 
   2    1    3 1 
   3    1    2 1 
@SUBSTRUCTURE
   1  NH3    1
@COMMENT
COMMENT AMMONIA, PLANAR
@MOLECULE
NH11A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  ETHA  0.1604
   2 C2       0.0000     0.0000     1.0944 C.3      1  ETHA -0.1277
   3 C3       1.4318     0.0000     1.6025 C.3      1  ETHA -0.4735
   4 H4      -0.5017    -0.9288     1.4115 H        1  ETHA  0.1316
   5 N5      -0.6818     1.2209     1.5338 N.3      1  ETHA -0.8300
   6 H6      -1.6350     1.2324     1.1743 H        1  ETHA  0.3315
   7 H7       1.9750    -0.8808     1.2493 H        1  ETHA  0.1561
   8 H8       1.9490     0.8982     1.2599 H        1  ETHA  0.1775
   9 H9       1.4545    -0.0092     2.6968 H        1  ETHA  0.1487
  10 H10     -0.7660     1.2084     2.5494 H        1  ETHA  0.3253
@BOND
   1    1    2 1 
   2    2    5 1 
   3    2    4 1 
   4    2    3 1 
   5    3    9 1 
   6    3    8 1 
   7    3    7 1 
   8    5   10 1 
   9    5    6 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHYLAMINE
@MOLECULE
NH11B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  ETHA  0.1634
   2 C2       0.0000     0.0000     1.0946 C.3      1  ETHA -0.1310
   3 C3       1.4353     0.0000     1.6125 C.3      1  ETHA -0.4859
   4 H4      -0.5068    -0.9196     1.4039 H        1  ETHA  0.1634
   5 N5      -0.8283     1.1254     1.5327 N.3      1  ETHA -0.8218
   6 H6      -0.8549     1.1459     2.5514 H        1  ETHA  0.3248
   7 H7       1.9943    -0.8671     1.2467 H        1  ETHA  0.1597
   8 H8       1.9626     0.9028     1.2886 H        1  ETHA  0.1513
   9 H9       1.4511    -0.0252     2.7066 H        1  ETHA  0.1513
  10 H10     -0.3853     1.9984     1.2492 H        1  ETHA  0.3248
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    2    5 1 
   5    3    7 1 
   6    3    8 1 
   7    3    9 1 
   8    5    6 1 
   9    5   10 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHYLAMINE, C-C-N-LP ANTI
@MOLECULE
NH14A
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  ANIL  0.2902
   2 C2       0.0000     0.0000     1.4007 C.2      1  ANIL -0.2528
   3 C3       1.2003     0.0000     2.1067 C.2      1  ANIL -0.1800
   4 C4       2.4205     0.0176     1.4315 C.2      1  ANIL -0.2324
   5 C5       2.4243     0.0268     0.0368 C.2      1  ANIL -0.1800
   6 C6       1.2273     0.0268    -0.6747 C.2      1  ANIL -0.2528
   7 N7      -1.2081     0.0709    -0.7137 N.3      1  ANIL -0.8813
   8 H8      -0.9477    -0.0084     1.9364 H        1  ANIL  0.1919
   9 H9       1.1786    -0.0065     3.1938 H        1  ANIL  0.1998
  10 H10      3.3556     0.0174     1.9844 H        1  ANIL  0.1944
  11 H11      3.3664     0.0417    -0.5060 H        1  ANIL  0.1998
  12 H12      1.2395     0.0392    -1.7633 H        1  ANIL  0.1919
  13 H13     -1.9906    -0.3426    -0.2171 H        1  ANIL  0.3556
  14 H14     -1.1450    -0.3240    -1.6464 H        1  ANIL  0.3556
@BOND
   1    1    7 1 
   2    1    6 2 
   3    1    2 1 
   4    2    8 1 
   5    2    3 2 
   6    3    9 1 
   7    3    4 1 
   8    4   10 1 
   9    4    5 2 
  10    5   11 1 
  11    5    6 1 
  12    6   12 1 
  13    7   14 1 
  14    7   13 1 
@SUBSTRUCTURE
   1  ANIL    1
@COMMENT
COMMENT ANILINE, N PUCKERED
@MOLECULE
NH14T
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  ANIL  0.3831
   2 C2       0.0000     0.0000     1.4036 C.2      1  ANIL -0.2709
   3 C3       1.1993     0.0000     2.1097 C.2      1  ANIL -0.1734
   4 C4       2.4223     0.0000     1.4392 C.2      1  ANIL -0.2433
   5 C5       2.4264    -0.0009     0.0444 C.2      1  ANIL -0.1734
   6 C6       1.2325    -0.0007    -0.6711 C.2      1  ANIL -0.2710
   7 N7      -1.1856     0.0004    -0.7043 N.3      1  ANIL -0.9745
   8 H8      -0.9478     0.0001     1.9392 H        1  ANIL  0.1863
   9 H9       1.1732    -0.0001     3.1970 H        1  ANIL  0.1974
  10 H10      3.3559     0.0003     1.9942 H        1  ANIL  0.1906
  11 H11      3.3688    -0.0016    -0.4985 H        1  ANIL  0.1974
  12 H12      1.2491    -0.0008    -1.7597 H        1  ANIL  0.1863
  13 H13     -2.0730     0.0008    -0.2295 H        1  ANIL  0.3828
  14 H14     -1.1929     0.0004    -1.7107 H        1  ANIL  0.3828
@BOND
   1    1    7 1 
   2    1    6 2 
   3    1    2 1 
   4    2    8 1 
   5    2    3 2 
   6    3    9 1 
   7    3    4 1 
   8    4   10 1 
   9    4    5 2 
  10    5   11 1 
  11    5    6 1 
  12    6   12 1 
  13    7   14 1 
  14    7   13 1 
@SUBSTRUCTURE
   1  ANIL    1
@COMMENT
COMMENT ANILINE, PLANAR
@MOLECULE
NH15A
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PYRR -0.3274
   2 C2       0.0000     0.0000     1.5479 C.3      1  PYRR -0.3281
   3 C3       1.4868     0.0000     1.9244 C.3      1  PYRR -0.1334
   4 N4       2.1000    -0.6600     0.7715 N.3      1  PYRR -0.6916
   5 C5       1.4864     0.0087    -0.3760 C.3      1  PYRR -0.1336
   6 H6      -0.5294     0.8583    -0.4222 H        1  PYRR  0.1626
   7 H7      -0.4785    -0.9046    -0.3821 H        1  PYRR  0.1744
   8 H8      -0.4859    -0.9006     1.9305 H        1  PYRR  0.1743
   9 H9      -0.5230     0.8624     1.9693 H        1  PYRR  0.1626
  10 H10      1.6987    -0.5495     2.8463 H        1  PYRR  0.1694
  11 H11      1.8392     1.0382     2.0572 H        1  PYRR  0.1337
  12 H12      3.1139    -0.5488     0.7721 H        1  PYRR  0.3342
  13 H13      1.7005    -0.5321    -1.3026 H        1  PYRR  0.1693
  14 H14      1.8356     1.0492    -0.4993 H        1  PYRR  0.1336
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4   12 1 
  12    4    5 1 
  13    5   14 1 
  14    5   13 1 
@SUBSTRUCTURE
   1  PYRR    1
@COMMENT
COMMENT PYRROLIDINE, N-H EQ
@MOLECULE
NH15J
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  PYRR -0.3514
   2 C2       0.0000     0.0000     1.5397 C.3      1  PYRR -0.3514
   3 C3       1.4777     0.0000     1.9804 C.3      1  PYRR -0.1099
   4 N4       2.3150     0.0000     0.7696 N.3      1  PYRR -0.7186
   5 C5       1.4774     0.0000    -0.4410 C.3      1  PYRR -0.1099
   6 H6      -0.5208     0.8792    -0.3886 H        1  PYRR  0.1669
   7 H7      -0.5220    -0.8750    -0.3949 H        1  PYRR  0.1716
   8 H8      -0.5219    -0.8751     1.9346 H        1  PYRR  0.1716
   9 H9      -0.5208     0.8792     1.9284 H        1  PYRR  0.1669
  10 H10      1.6964    -0.8909     2.5801 H        1  PYRR  0.1639
  11 H11      1.7061     0.8676     2.6103 H        1  PYRR  0.1493
  12 H12      2.9123     0.8203     0.7695 H        1  PYRR  0.3377
  13 H13      1.6958    -0.8909    -1.0408 H        1  PYRR  0.1639
  14 H14      1.7055     0.8676    -1.0709 H        1  PYRR  0.1493
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4   12 1 
  12    4    5 1 
  13    5   14 1 
  14    5   13 1 
@SUBSTRUCTURE
   1  PYRR    1
@COMMENT
COMMENT PYRROLIDINE -- RING PLANAR
@MOLECULE
NH16A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH16 -0.4025
   2 C2       0.0000     0.0000     1.3368 C.2      1  NH16 -0.1195
   3 C3       1.2407     0.0000     2.1743 C.3      1  NH16 -0.1702
   4 N1       1.2099    -1.1503     3.0845 N.3      1  NH16 -0.8339
   5 H1       2.0249    -1.1314     3.6954 H        1  NH16  0.3340
   6 H2      -0.9214    -0.0034    -0.5724 H        1  NH16  0.1778
   7 H3       0.9267     0.0096    -0.5672 H        1  NH16  0.1700
   8 H4      -0.9384    -0.0236     1.8874 H        1  NH16  0.1952
   9 H5       2.1232     0.0393     1.5146 H        1  NH16  0.1452
  10 H6       1.2648     0.9041     2.7942 H        1  NH16  0.1713
  11 H7       1.2787    -2.0065     2.5370 H        1  NH16  0.3327
@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    3    9 1 
   8    3   10 1 
   9    4   11 1 
  10    4    5 1 
@SUBSTRUCTURE
   1  NH16    1
@COMMENT
COMMENT 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP GAUCHE
@MOLECULE
NH16B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH16 -0.3931
   2 C2       0.0000     0.0000     1.3362 C.2      1  NH16 -0.1619
   3 C3       1.2350     0.0000     2.1910 C.3      1  NH16 -0.1389
   4 N1       2.4416     0.2331     1.3994 N.3      1  NH16 -0.8403
   5 H1       3.2620     0.1600     1.9978 H        1  NH16  0.3372
   6 H2      -0.9281     0.0022    -0.5614 H        1  NH16  0.1708
   7 H3       0.9274    -0.0175    -0.5604 H        1  NH16  0.2026
   8 H4      -0.9462    -0.0022     1.8760 H        1  NH16  0.1753
   9 H5       1.0904     0.7263     3.0095 H        1  NH16  0.1410
  10 H6       1.3360    -0.9800     2.6741 H        1  NH16  0.1741
  11 H7       2.4266     1.1880     1.0446 H        1  NH16  0.3331
@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    3    9 1 
   8    3   10 1 
   9    4   11 1 
  10    4    5 1 
@SUBSTRUCTURE
   1  NH16    1
@COMMENT
COMMENT 3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
@MOLECULE
NH16C
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH16 -0.3985
   2 C2       0.0000     0.0000     1.3374 C.2      1  NH16 -0.1443
   3 C3       1.2419     0.0000     2.1813 C.3      1  NH16 -0.1690
   4 N1       1.4148     1.1971     3.0161 N.3      1  NH16 -0.8212
   5 H1       0.6396     1.2638     3.6746 H        1  NH16  0.3263
   6 H2      -0.9192     0.0224    -0.5759 H        1  NH16  0.1787
   7 H3       0.9285    -0.0300    -0.5637 H        1  NH16  0.1748
   8 H4      -0.9491     0.0345     1.8740 H        1  NH16  0.1742
   9 H5       1.2495    -0.8674     2.8509 H        1  NH16  0.1733
  10 H6       2.1223    -0.0910     1.5361 H        1  NH16  0.1752
  11 H7       1.3447     2.0215     2.4205 H        1  NH16  0.3306
@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    3    9 1 
   8    3   10 1 
   9    4   11 1 
  10    4    5 1 
@SUBSTRUCTURE
   1  NH16    1
@COMMENT
COMMENT 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP ANTI
@MOLECULE
NH17A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH17 -0.4419
   2 C2       0.0000     0.0000     1.3399 C.2      1  NH17  0.1043
   3 C3       1.2912     0.0000     2.1125 C.3      1  NH17 -0.1695
   4 N1       1.3784    -1.2172     2.9304 N.3      1  NH17 -0.8356
   5 H1       2.2148    -1.1826     3.5115 H        1  NH17  0.3359
   6 H2      -0.9232    -0.0031    -0.5716 H        1  NH17  0.1709
   7 H3       0.9254     0.0103    -0.5687 H        1  NH17  0.1670
   8 C4      -1.2593    -0.0191     2.1562 C.3      1  NH17 -0.5042
   9 H5       2.1330     0.1366     1.4149 H        1  NH17  0.1483
  10 H6       1.3012     0.8542     2.8010 H        1  NH17  0.1657
  11 H7       1.4916    -2.0187     2.3111 H        1  NH17  0.3332
  12 H4      -1.3234     0.8780     2.7826 H        1  NH17  0.1615
  13 H8      -2.1466    -0.0582     1.5193 H        1  NH17  0.1638
  14 H9      -1.2602    -0.8795     2.8293 H        1  NH17  0.2006
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4    5 1 
  10    4   11 1 
  11    8   14 1 
  12    8   13 1 
  13    8   12 1 
@SUBSTRUCTURE
   1  NH17    1
@COMMENT
COMMENT 2-ME,3-AMINOPROPENE, C=C-C-N SK, C-C-N-LP GAUCHE
@MOLECULE
NH17B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH17 -0.4342
   2 C2       0.0000     0.0000     1.3384 C.2      1  NH17  0.0721
   3 C3       1.2742     0.0000     2.1444 C.3      1  NH17 -0.1374
   4 N1       2.4590     0.2414     1.3236 N.3      1  NH17 -0.8418
   5 H1       3.2947     0.1590     1.8997 H        1  NH17  0.3372
   6 H2      -0.9300    -0.0001    -0.5604 H        1  NH17  0.1645
   7 H3       0.9267    -0.0183    -0.5607 H        1  NH17  0.2044
   8 C4      -1.2638    -0.0117     2.1505 C.3      1  NH17 -0.5143
   9 H5       1.1523     0.7198     2.9737 H        1  NH17  0.1384
  10 H6       1.3895    -0.9835     2.6189 H        1  NH17  0.1722
  11 H7       2.4369     1.2010     0.9824 H        1  NH17  0.3335
  12 H4      -1.3398     0.8845     2.7766 H        1  NH17  0.1645
  13 H8      -2.1469    -0.0577     1.5090 H        1  NH17  0.1754
  14 H9      -1.2874    -0.8753     2.8251 H        1  NH17  0.1656
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4    5 1 
  10    4   11 1 
  11    8   14 1 
  12    8   13 1 
  13    8   12 1 
@SUBSTRUCTURE
   1  NH17    1
@COMMENT
COMMENT 2-ME,3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
@MOLECULE
NH18A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  NH18 -0.8426
   2 C2       0.0000     0.0000     1.4644 C.3      1  NH18 -0.1221
   3 C3       1.4295     0.0000     1.9776 C.3      1  NH18 -0.1221
   4 N4       1.4295     0.0117     3.4419 N.3      1  NH18 -0.8426
   5 H5      -0.5452    -0.8477     1.9147 H        1  NH18  0.1240
   6 H6      -0.4892     0.9125     1.8139 H        1  NH18  0.1787
   7 H7       1.9722    -0.8528     1.5340 H        1  NH18  0.1240
   8 H8       1.9213     0.9083     1.6207 H        1  NH18  0.1787
   9 H9      -0.9504     0.1187    -0.3452 H        1  NH18  0.3359
  10 H10      0.3106    -0.9087    -0.3401 H        1  NH18  0.3262
  11 H11      2.3802     0.1304     3.7861 H        1  NH18  0.3359
  12 H12      1.1163    -0.8934     3.7893 H        1  NH18  0.3262
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   10 1 
   4    2    3 1 
   5    2    5 1 
   6    2    6 1 
   7    3    4 1 
   8    3    7 1 
   9    3    8 1 
  10    4   11 1 
  11    4   12 1 
@SUBSTRUCTURE
   1  NH18    1
@COMMENT
COMMENT ETHYLENEDIAMINE, N-C-C-N ANTI
@MOLECULE
NH18B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     0.0000 N.3      1  NH18 -0.8561
   2 C2       0.0000     0.0000     1.4675 C.3      1  NH18 -0.1219
   3 C3       1.4357     0.0000     1.9622 C.3      1  NH18 -0.1219
   4 N4       2.1466    -1.1377     1.3674 N.3      1  NH18 -0.8562
   5 H5      -0.5257    -0.8618     1.9046 H        1  NH18  0.1471
   6 H6      -0.5018     0.9097     1.8142 H        1  NH18  0.1532
   7 H7       1.8923     0.9724     1.7260 H        1  NH18  0.1471
   8 H8       1.4428    -0.1178     3.0511 H        1  NH18  0.1532
   9 H9      -0.9342     0.2131    -0.3445 H        1  NH18  0.3354
  10 H10      0.2012    -0.9482    -0.3134 H        1  NH18  0.3424
  11 H11      3.0345    -1.2775     1.8459 H        1  NH18  0.3354
  12 H12      2.3849    -0.8919     0.4079 H        1  NH18  0.3424
@BOND
   1    1   10 1 
   2    1    9 1 
   3    1    2 1 
   4    2    6 1 
   5    2    5 1 
   6    2    3 1 
   7    3    8 1 
   8    3    7 1 
   9    3    4 1 
  10    4   12 1 
  11    4   11 1 
@SUBSTRUCTURE
   1  NH18    1
@COMMENT
COMMENT ETHYLENEDIAMINE, N-C-C-N GAUCHE
@MOLECULE
NH19A
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH19  0.3358
   2 C2       0.0000     0.0000     1.4050 C.2      1  NH19 -0.2635
   3 C3       1.1935     0.0000     2.1167 C.2      1  NH19 -0.1798
   4 C4       2.4184     0.0129     1.4460 C.2      1  NH19 -0.2332
   5 C5       2.4249     0.0199     0.0535 C.2      1  NH19 -0.1793
   6 C6       1.2319     0.0148    -0.6700 C.2      1  NH19 -0.2665
   7 N7      -1.2193     0.0524    -0.6827 N.3      1  NH19 -0.7632
   8 H8      -0.9508    -0.0009     1.9361 H        1  NH19  0.1904
   9 H9       1.1656    -0.0060     3.2038 H        1  NH19  0.1990
  10 H10      3.3515     0.0136     2.0022 H        1  NH19  0.1933
  11 H11      3.3693     0.0286    -0.4858 H        1  NH19  0.1980
  12 H12      1.2688     0.0181    -1.7547 H        1  NH19  0.2017
  13 H13     -1.9760    -0.3483    -0.1388 H        1  NH19  0.3580
  14 C7      -1.2666    -0.3389    -2.0802 C.3      1  NH19 -0.2978
  15 H1      -2.3116    -0.3660    -2.3939 H        1  NH19  0.1748
  16 H2      -0.7566     0.4061    -2.6956 H        1  NH19  0.1764
  17 H3      -0.8106    -1.3203    -2.2770 H        1  NH19  0.1562
@BOND
   1    1    2 1 
   2    1    6 2 
   3    1    7 1 
   4    2    3 2 
   5    2    8 1 
   6    3    4 1 
   7    3    9 1 
   8    4    5 2 
   9    4   10 1 
  10    5    6 1 
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15   14   17 1 
  16   14   16 1 
  17   14   15 1 
@SUBSTRUCTURE
   1  NH19    1
@COMMENT
COMMENT N-METHYLANILINE, N-PUCKERED
@MOLECULE
NH19T
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  NH19  0.4028
   2 C2       0.0000     0.0000     1.4071 C.2      1  NH19 -0.2749
   3 C3       1.1937     0.0000     2.1175 C.2      1  NH19 -0.1745
   4 C4       2.4201     0.0001     1.4492 C.2      1  NH19 -0.2420
   5 C5       2.4265     0.0003     0.0565 C.2      1  NH19 -0.1733
   6 C6       1.2356    -0.0001    -0.6690 C.2      1  NH19 -0.2865
   7 N7      -1.1948    -0.0003    -0.6870 N.3      1  NH19 -0.8356
   8 H8      -0.9502     0.0002     1.9394 H        1  NH19  0.1849
   9 H9       1.1640     0.0000     3.2047 H        1  NH19  0.1970
  10 H10      3.3525     0.0001     2.0064 H        1  NH19  0.1902
  11 H11      3.3713     0.0001    -0.4825 H        1  NH19  0.1961
  12 H12      1.2715    -0.0003    -1.7541 H        1  NH19  0.1991
  13 H13     -2.0459    -0.0005    -0.1466 H        1  NH19  0.3788
  14 C7      -1.2911    -0.0003    -2.1233 C.3      1  NH19 -0.2677
  15 H1      -2.3467    -0.0003    -2.3993 H        1  NH19  0.1726
  16 H2      -0.8230     0.8882    -2.5659 H        1  NH19  0.1663
  17 H3      -0.8231    -0.8887    -2.5658 H        1  NH19  0.1664
@BOND
   1    1    2 1 
   2    1    6 2 
   3    1    7 1 
   4    2    3 2 
   5    2    8 1 
   6    3    4 1 
   7    3    9 1 
   8    4    5 2 
   9    4   10 1 
  10    5    6 1 
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15   14   17 1 
  16   14   16 1 
  17   14   15 1 
@SUBSTRUCTURE
   1  NH19    1
@COMMENT
COMMENT N-METHYLANILINE, N PLANAR
@MOLECULE
NH20A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH20 -0.2928
   2 N1       0.0000     0.0000     1.4855 N.3      1  NH20 -0.2710
   3 C3       1.3954     0.0000     2.0307 C.3      1  NH20 -0.1344
   4 C4       1.3464    -0.0367     3.5411 C.3      1  NH20 -0.4994
   5 O1      -0.7102     1.0585     1.9520 O.3      1  NH20 -0.6646
   6 H2      -0.4280    -0.8970     1.7874 H        1  NH20  0.3713
   7 H1       0.5425    -0.8617    -0.4000 H        1  NH20  0.1576
   8 H3      -1.0443    -0.0073    -0.3048 H        1  NH20  0.2131
   9 H4       0.4597     0.9393    -0.3009 H        1  NH20  0.2055
  10 H5       1.9417    -0.8503     1.6053 H        1  NH20  0.1587
  11 H6       1.8256     0.9348     1.6674 H        1  NH20  0.1992
  12 H7       2.3533     0.0555     3.9550 H        1  NH20  0.1671
  13 H8       0.7234     0.7879     3.8832 H        1  NH20  0.2384
  14 H9       0.9192    -0.9792     3.8980 H        1  NH20  0.1511
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    5 1 
   7    2    6 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4   12 1 
  12    4   13 1 
  13    4   14 1 
@SUBSTRUCTURE
   1  NH20    1
@COMMENT
COMMENT METHYLETHYLAMINE OXIDE, CNCC ANTI
@MOLECULE
NH20B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH20 -0.3038
   2 N1       0.0000     0.0000     1.4859 N.3      1  NH20 -0.2712
   3 C3       1.3799     0.0000     2.0633 C.3      1  NH20 -0.1347
   4 C4       2.2117    -1.2266     1.7331 C.3      1  NH20 -0.5235
   5 O1      -0.6951     1.0729     1.9457 O.3      1  NH20 -0.6638
   6 H2      -0.4431    -0.8893     1.7864 H        1  NH20  0.3711
   7 H1       0.4849    -0.8874    -0.4146 H        1  NH20  0.1604
   8 H3      -1.0460     0.0542    -0.2934 H        1  NH20  0.2156
   9 H4       0.5086     0.9145    -0.3005 H        1  NH20  0.2025
  10 H5       1.8224     0.9309     1.7053 H        1  NH20  0.2015
  11 H6       1.2021     0.1074     3.1339 H        1  NH20  0.2142
  12 H7       3.1416    -1.1977     2.3066 H        1  NH20  0.1907
  13 H8       1.6889    -2.1491     2.0051 H        1  NH20  0.1655
  14 H9       2.4771    -1.2776     0.6752 H        1  NH20  0.1756
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    5 1 
   7    2    6 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4   12 1 
  12    4   13 1 
  13    4   14 1 
@SUBSTRUCTURE
   1  NH20    1
@COMMENT
COMMENT METHYLETHYLAMINE OXIDE, CNCC GAUCHE 
@MOLECULE
NH21A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH21 -0.2677
   2 N1       0.0000     0.0000     1.4583 N.3      1  NH21 -0.2838
   3 C3       1.3668     0.0000     1.9801 C.3      1  NH21 -0.0996
   4 C4       1.3761     0.0337     3.4964 C.3      1  NH21 -0.4879
   5 O1      -0.5487    -1.2997     1.8252 O.3      1  NH21 -0.6253
   6 H1       0.5788    -0.8369    -0.4151 H        1  NH21  0.1554
   7 H2      -1.0308    -0.0721    -0.3485 H        1  NH21  0.1769
   8 H3       0.4272     0.9458    -0.3428 H        1  NH21  0.1622
   9 H4       1.9194    -0.8766     1.6065 H        1  NH21  0.1549
  10 H5       1.8479     0.8982     1.5774 H        1  NH21  0.1602
  11 H6       2.4007     0.0930     3.8733 H        1  NH21  0.1584
  12 H7       0.8219     0.9035     3.8574 H        1  NH21  0.1648
  13 H8       0.9144    -0.8693     3.8978 H        1  NH21  0.1788
  14 H9      -1.3227    -1.0407     2.3554 H        1  NH21  0.4525
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 1 
   7    3   10 1 
   8    3    9 1 
   9    3    4 1 
  10    4   13 1 
  11    4   12 1 
  12    4   11 1 
  13    5   14 1 
@SUBSTRUCTURE
   1  NH21    1
@COMMENT
COMMENT METHYLETHYLHYDROXYLAMINE, CNCC ANTI
@MOLECULE
NH21B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  NH21 -0.2741
   2 N1       0.0000     0.0000     1.4576 N.3      1  NH21 -0.2821
   3 C3       1.3482     0.0000     2.0348 C.3      1  NH21 -0.1066
   4 C4       2.2664    -1.1443     1.6207 C.3      1  NH21 -0.5062
   5 O1      -0.6009    -1.2710     1.8368 O.3      1  NH21 -0.6259
   6 H1       0.4691    -0.8913    -0.4330 H        1  NH21  0.1620
   7 H2      -1.0348     0.0512    -0.3418 H        1  NH21  0.1755
   8 H3       0.5299     0.8943    -0.3397 H        1  NH21  0.1599
   9 H4       1.7881     0.9689     1.7711 H        1  NH21  0.1620
  10 H5       1.2107    -0.0077     3.1199 H        1  NH21  0.1705
  11 H6       3.1939    -1.1022     2.1988 H        1  NH21  0.1597
  12 H7       1.7826    -2.1031     1.8139 H        1  NH21  0.1956
  13 H8       2.5340    -1.0945     0.5630 H        1  NH21  0.1575
  14 H9      -1.3541    -0.9708     2.3754 H        1  NH21  0.4521
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    5 1 
   6    2    3 1 
   7    3   10 1 
   8    3    9 1 
   9    3    4 1 
  10    4   13 1 
  11    4   12 1 
  12    4   11 1 
  13    5   14 1 
@SUBSTRUCTURE
   1  NH21    1
@COMMENT
COMMENT METHYLETHYLHYDROXYLAMINE, CNCC GAUCHE
@MOLECULE
NH22A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  NH22  0.3800
   2 N1       0.0000     0.0000     1.0366 N.3      1  NH22 -0.3524
   3 C3       1.4287     0.0000     1.4876 C.3      1  NH22 -0.1616
   4 C4       1.4729    -0.0687     2.9966 C.3      1  NH22 -0.4978
   5 O1      -0.7067     1.0398     1.5414 O.3      1  NH22 -0.6669
   6 H2      -0.4069    -0.9169     1.3060 H        1  NH22  0.3700
   7 H5       1.9474    -0.8387     1.0068 H        1  NH22  0.1588
   8 H6       1.8298     0.9441     1.1174 H        1  NH22  0.2073
   9 H7       2.5013     0.0261     3.3519 H        1  NH22  0.1701
  10 H8       0.8650     0.7422     3.3946 H        1  NH22  0.2397
  11 H9       1.0756    -1.0228     3.3571 H        1  NH22  0.1527
@BOND
   1    1    2 1 
   2    2    6 1 
   3    2    5 1 
   4    2    3 1 
   5    3    8 1 
   6    3    7 1 
   7    3    4 1 
   8    4   11 1 
   9    4   10 1 
  10    4    9 1 
@SUBSTRUCTURE
   1  NH22    1
@COMMENT
COMMENT ETHYLAMINE N-OXIDE ONCC GAUCHE
@MOLECULE
NH22B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  NH22  0.3695
   2 N1       0.0000     0.0000     1.0381 N.3      1  NH22 -0.3494
   3 C3       1.4252     0.0000     1.4848 C.3      1  NH22 -0.1568
   4 C4       2.2260    -1.1577     0.9178 C.3      1  NH22 -0.5259
   5 O1      -0.7015     1.0393     1.5516 O.3      1  NH22 -0.6657
   6 H2      -0.4077    -0.9179     1.3005 H        1  NH22  0.3695
   7 H5       1.8020     0.9758     1.1780 H        1  NH22  0.2119
   8 H6       1.3643    -0.0106     2.5731 H        1  NH22  0.2118
   9 H7       3.2562    -1.1085     1.2774 H        1  NH22  0.1954
  10 H8       1.8137    -2.1226     1.2274 H        1  NH22  0.1699
  11 H9       2.2561    -1.1296    -0.1755 H        1  NH22  0.1699
@BOND
   1    1    2 1 
   2    2    6 1 
   3    2    5 1 
   4    2    3 1 
   5    3    8 1 
   6    3    7 1 
   7    3    4 1 
   8    4   11 1 
   9    4   10 1 
  10    4    9 1 
@SUBSTRUCTURE
   1  NH22    1
@COMMENT
COMMENT ETHYLAMINE N-OXIDE, ONCC ANTI
@MOLECULE
NH23A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  NH23  0.3558
   2 N1       0.0000     0.0000     1.0223 N.3      1  NH23 -0.3934
   3 C3       1.3954     0.0000     1.4656 C.3      1  NH23 -0.1207
   4 C4       1.4746     0.0503     2.9793 C.3      1  NH23 -0.4845
   5 O1      -0.5261    -1.3213     1.3258 O.3      1  NH23 -0.6340
   6 H4       1.9363    -0.8764     1.0824 H        1  NH23  0.1610
   7 H5       1.8474     0.8968     1.0258 H        1  NH23  0.1593
   8 H6       2.5147     0.1009     3.3121 H        1  NH23  0.1587
   9 H7       0.9435     0.9282     3.3548 H        1  NH23  0.1667
  10 H8       1.0210    -0.8444     3.4086 H        1  NH23  0.1772
  11 H9      -1.2940    -1.1024     1.8803 H        1  NH23  0.4539
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    5 1 
   4    3    4 1 
   5    3    6 1 
   6    3    7 1 
   7    4    8 1 
   8    4    9 1 
   9    4   10 1 
  10    5   11 1 
@SUBSTRUCTURE
   1  NH23    1
@COMMENT
COMMENT ETHYLHYDROXYLAMINE, ONCC GAUCHE
@MOLECULE
NH23B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  NH23  0.3494
   2 N1       0.0000     0.0000     1.0231 N.3      1  NH23 -0.3923
   3 C3       1.3969     0.0000     1.4592 C.3      1  NH23 -0.1096
   4 C4       2.0645     1.2815     0.9870 C.3      1  NH23 -0.5064
   5 O1      -0.5256    -1.3196     1.3297 O.3      1  NH23 -0.6301
   6 H4       1.3915    -0.0531     2.5509 H        1  NH23  0.1692
   7 H5       1.9341    -0.8839     1.0889 H        1  NH23  0.1601
   8 H6       3.0958     1.3293     1.3446 H        1  NH23  0.1714
   9 H7       2.0887     1.3349    -0.1058 H        1  NH23  0.1561
  10 H8       1.5249     2.1542     1.3606 H        1  NH23  0.1791
  11 H9      -1.2855    -1.0973     1.8944 H        1  NH23  0.4530
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    5 1 
   4    3    4 1 
   5    3    6 1 
   6    3    7 1 
   7    4    8 1 
   8    4    9 1 
   9    4   10 1 
  10    5   11 1 
@SUBSTRUCTURE
   1  NH23    1
@COMMENT
COMMENT ETHYLHYDROXYLAMINE, ONCC ANTI
@MOLECULE
OH02A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.5000
   2 C2       0.0000     0.0000     1.5183 C.3      1  ETHA  0.0074
   3 O3       1.3204     0.0000     2.0594 O.3      1  ETHA -0.7358
   4 H4       0.4595     0.9147    -0.3881 H        1  ETHA  0.1488
   5 H5       0.5687    -0.8541    -0.3731 H        1  ETHA  0.1784
   6 H6      -1.0193    -0.0555    -0.3935 H        1  ETHA  0.1603
   7 H7      -0.4628    -0.9120     1.9010 H        1  ETHA  0.1707
   8 H8      -0.5814     0.8498     1.9029 H        1  ETHA  0.1408
   9 H9       1.7456     0.8257     1.7737 H        1  ETHA  0.4294
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT GAUCHE-ETHANOL
@MOLECULE
OH02B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4830
   2 C2       0.0000     0.0000     1.5119 C.3      1  ETHA  0.0052
   3 O3       1.3651     0.0000     1.9299 O.3      1  ETHA -0.7376
   4 H4       0.5175     0.8860    -0.3730 H        1  ETHA  0.1749
   5 H5       0.5187    -0.8853    -0.3730 H        1  ETHA  0.1749
   6 H6      -1.0224    -0.0007    -0.3873 H        1  ETHA  0.1535
   7 H7      -0.5267    -0.8867     1.8918 H        1  ETHA  0.1388
   8 H8      -0.5267     0.8867     1.8918 H        1  ETHA  0.1388
   9 H9       1.3766     0.0003     2.9010 H        1  ETHA  0.4346
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT TRANS-ETHANOL
@MOLECULE
OH02J
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.5424
   2 C2       0.0000     0.0000     1.5172 C.3      1  ETHA  0.0452
   3 O3       1.3189     0.0000     2.0697 O.3      1  ETHA -0.7544
   4 H4       0.5110     0.8887    -0.3830 H        1  ETHA  0.1662
   5 H5       0.5106    -0.8888    -0.3830 H        1  ETHA  0.1662
   6 H6      -1.0199     0.0000    -0.3933 H        1  ETHA  0.1742
   7 H7      -0.5278    -0.8839     1.8931 H        1  ETHA  0.1533
   8 H8      -0.5283     0.8835     1.8933 H        1  ETHA  0.1534
   9 H9       1.9500     0.0000     1.3337 H        1  ETHA  0.4383
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 0 DEG
@MOLECULE
OH02K
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.5283
   2 C2       0.0000     0.0000     1.5175 C.3      1  ETHA  0.0323
   3 O3       1.3191     0.0000     2.0652 O.3      1  ETHA -0.7461
   4 H4       0.4782     0.9066    -0.3850 H        1  ETHA  0.1543
   5 H5       0.5440    -0.8679    -0.3805 H        1  ETHA  0.1757
   6 H6      -1.0196    -0.0294    -0.3939 H        1  ETHA  0.1701
   7 H7      -0.4880    -0.8980     1.9045 H        1  ETHA  0.1650
   8 H8      -0.5618     0.8678     1.8899 H        1  ETHA  0.1439
   9 H9       1.8946     0.4632     1.4355 H        1  ETHA  0.4331
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 30 DEG
@MOLECULE
OH02L
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.5020
   2 C2       0.0000     0.0000     1.5179 C.3      1  ETHA  0.0091
   3 O3       1.3199     0.0000     2.0594 O.3      1  ETHA -0.7360
   4 H4       0.4615     0.9141    -0.3880 H        1  ETHA  0.1487
   5 H5       0.5668    -0.8554    -0.3733 H        1  ETHA  0.1784
   6 H6      -1.0193    -0.0515    -0.3938 H        1  ETHA  0.1612
   7 H7      -0.4631    -0.9119     1.9006 H        1  ETHA  0.1705
   8 H8      -0.5815     0.8505     1.9018 H        1  ETHA  0.1408
   9 H9       1.7599     0.8045     1.7379 H        1  ETHA  0.4293
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 60 DEG
@MOLECULE
OH02M
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4844
   2 C2       0.0000     0.0000     1.5180 C.3      1  ETHA -0.0018
   3 O3       1.3300     0.0000     2.0432 O.3      1  ETHA -0.7386
   4 H4       0.4573     0.9144    -0.3880 H        1  ETHA  0.1525
   5 H5       0.5736    -0.8523    -0.3689 H        1  ETHA  0.1776
   6 H6      -1.0194    -0.0659    -0.3927 H        1  ETHA  0.1535
   7 H7      -0.4683    -0.9140     1.8931 H        1  ETHA  0.1674
   8 H8      -0.5795     0.8460     1.9101 H        1  ETHA  0.1400
   9 H9       1.6008     0.9248     2.1501 H        1  ETHA  0.4338
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 90 DEG
@MOLECULE
OH02N
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4779
   2 C2       0.0000     0.0000     1.5152 C.3      1  ETHA  0.0011
   3 O3       1.3483     0.0000     1.9969 O.3      1  ETHA -0.7439
   4 H4       0.4645     0.9121    -0.3812 H        1  ETHA  0.1609
   5 H5       0.5705    -0.8547    -0.3690 H        1  ETHA  0.1765
   6 H6      -1.0196    -0.0657    -0.3909 H        1  ETHA  0.1505
   7 H7      -0.5000    -0.8984     1.8942 H        1  ETHA  0.1568
   8 H8      -0.5555     0.8649     1.8970 H        1  ETHA  0.1380
   9 H9       1.4787     0.7963     2.5316 H        1  ETHA  0.4380
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 120 DEG
@MOLECULE
OH02O
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4803
   2 C2       0.0000     0.0000     1.5127 C.3      1  ETHA  0.0047
   3 O3       1.3617     0.0000     1.9478 O.3      1  ETHA -0.7408
   4 H4       0.4843     0.9038    -0.3742 H        1  ETHA  0.1697
   5 H5       0.5528    -0.8655    -0.3717 H        1  ETHA  0.1762
   6 H6      -1.0210    -0.0448    -0.3894 H        1  ETHA  0.1521
   7 H7      -0.5236    -0.8848     1.8993 H        1  ETHA  0.1455
   8 H8      -0.5303     0.8857     1.8863 H        1  ETHA  0.1365
   9 H9       1.4041     0.4611     2.7998 H        1  ETHA  0.4364
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 150 DEG
@MOLECULE
OH02P
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4830
   2 C2       0.0000     0.0000     1.5119 C.3      1  ETHA  0.0052
   3 O3       1.3651     0.0000     1.9300 O.3      1  ETHA -0.7376
   4 H4       0.5178     0.8857    -0.3731 H        1  ETHA  0.1749
   5 H5       0.5178    -0.8857    -0.3731 H        1  ETHA  0.1749
   6 H6      -1.0225     0.0001    -0.3870 H        1  ETHA  0.1535
   7 H7      -0.5268    -0.8866     1.8918 H        1  ETHA  0.1388
   8 H8      -0.5266     0.8868     1.8916 H        1  ETHA  0.1388
   9 H9       1.3765     0.0000     2.9011 H        1  ETHA  0.4346
@BOND
   1    1    2 1 
   2    2    3 1 
   3    4    1 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    2 1 
   8    9    3 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANOL, C-C-O-H = 180 DEG
@MOLECULE
OH03A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ANPR -0.4925
   2 C2       0.0000     0.0000     1.5248 C.3      1  ANPR -0.3303
   3 C3       1.4061     0.0000     2.1026 C.3      1  ANPR  0.0211
   4 O4       1.4165     0.0638     3.5277 O.3      1  ANPR -0.7413
   5 H5       0.5066     0.8876    -0.3900 H        1  ANPR  0.1624
   6 H6       0.5162    -0.8803    -0.3945 H        1  ANPR  0.1584
   7 H7      -1.0183    -0.0043    -0.3962 H        1  ANPR  0.1697
   8 H8      -0.5378    -0.8820     1.8962 H        1  ANPR  0.1436
   9 H9      -0.5282     0.8775     1.9107 H        1  ANPR  0.1748
  10 H10      1.9495     0.8888     1.7712 H        1  ANPR  0.1670
  11 H11      1.9628    -0.8782     1.7418 H        1  ANPR  0.1374
  12 H12      0.9785    -0.7413     3.8508 H        1  ANPR  0.4297
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT N-PROPANOL (C-C-O-H G; C-C-C-O A)
@MOLECULE
OH03B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ANPR -0.5012
   2 C2       0.0000     0.0000     1.5245 C.3      1  ANPR -0.3164
   3 C3       1.4016     0.0000     2.1159 C.3      1  ANPR  0.0032
   4 O4       2.1459    -1.1676     1.7695 O.3      1  ANPR -0.7431
   5 H5       0.5484     0.8622    -0.3939 H        1  ANPR  0.1548
   6 H6       0.4622    -0.9101    -0.3923 H        1  ANPR  0.1565
   7 H7      -1.0171     0.0428    -0.3970 H        1  ANPR  0.1730
   8 H8      -0.5313    -0.8818     1.8971 H        1  ANPR  0.1724
   9 H9      -0.5355     0.8819     1.8969 H        1  ANPR  0.1542
  10 H10      1.3534    -0.0033     3.2075 H        1  ANPR  0.1723
  11 H11      1.9388     0.9108     1.8109 H        1  ANPR  0.1370
  12 H12      2.3653    -1.1008     0.8263 H        1  ANPR  0.4372
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT N-PROPANOL (C-C-O-H G+; C-C-C-O G-)
@MOLECULE
OH03C
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ANPR -0.4776
   2 C2       0.0000     0.0000     1.5232 C.3      1  ANPR -0.3318
   3 C3       1.4059     0.0000     2.1044 C.3      1  ANPR  0.0059
   4 O4       2.1743     1.1275     1.6828 O.3      1  ANPR -0.7376
   5 H5       0.4805    -0.9044    -0.3849 H        1  ANPR  0.1568
   6 H6       0.5541     0.8596    -0.3807 H        1  ANPR  0.1806
   7 H7      -1.0173     0.0369    -0.3984 H        1  ANPR  0.1590
   8 H8      -0.5386     0.8801     1.8992 H        1  ANPR  0.1442
   9 H9      -0.5381    -0.8756     1.9066 H        1  ANPR  0.1575
  10 H10      1.3675    -0.0582     3.2018 H        1  ANPR  0.1457
  11 H11      1.9616    -0.8713     1.7470 H        1  ANPR  0.1677
  12 H12      1.7379     1.9182     2.0426 H        1  ANPR  0.4295
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT N-PROPANOL (C-C-O-H G+, C-C-C-O G+)
@MOLECULE
OH03D
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ANPR -0.4938
   2 C2       0.0000     0.0000     1.5244 C.3      1  ANPR -0.3132
   3 C3       1.4012     0.0000     2.0979 C.3      1  ANPR  0.0180
   4 O4       1.2824     0.0004     3.5198 O.3      1  ANPR -0.7439
   5 H5       0.5093     0.8843    -0.3947 H        1  ANPR  0.1567
   6 H6       0.5094    -0.8842    -0.3947 H        1  ANPR  0.1567
   7 H7      -1.0195     0.0000    -0.3931 H        1  ANPR  0.1691
   8 H8      -0.5268    -0.8791     1.9085 H        1  ANPR  0.1719
   9 H9      -0.5269     0.8790     1.9084 H        1  ANPR  0.1719
  10 H10      1.9487     0.8873     1.7460 H        1  ANPR  0.1358
  11 H11      1.9487    -0.8874     1.7464 H        1  ANPR  0.1358
  12 H12      2.1797     0.0000     3.8914 H        1  ANPR  0.4349
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT N-PROPANOL (C-C-O-H A; C-C-C-O A)
@MOLECULE
OH03E
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ANPR -0.4816
   2 C2       0.0000     0.0000     1.5235 C.3      1  ANPR -0.3146
   3 C3       1.3989     0.0000     2.1049 C.3      1  ANPR  0.0047
   4 O4       2.0405     1.2023     1.6780 O.3      1  ANPR -0.7415
   5 H5       0.5068    -0.8893    -0.3877 H        1  ANPR  0.1477
   6 H6       0.5210     0.8797    -0.3802 H        1  ANPR  0.1899
   7 H7      -1.0198     0.0036    -0.3940 H        1  ANPR  0.1572
   8 H8      -0.5259     0.8833     1.9006 H        1  ANPR  0.1707
   9 H9      -0.5329    -0.8788     1.9055 H        1  ANPR  0.1518
  10 H10      1.3527    -0.0503     3.2024 H        1  ANPR  0.1435
  11 H11      1.9489    -0.8852     1.7516 H        1  ANPR  0.1361
  12 H12      2.9530     1.1851     2.0100 H        1  ANPR  0.4361
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT N-PROPANOL (C-C-O-H A; C-C-C-O G)
@MOLECULE
OH04A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPRO -0.4945
   2 C2       0.0000     0.0000     1.5203 C.3      1  IPRO  0.1635
   3 C3       1.3998     0.0000     2.0979 C.3      1  IPRO -0.4767
   4 O4      -0.6288     1.1818     2.0292 O.3      1  IPRO -0.7464
   5 H5       0.5262     0.8856    -0.3658 H        1  IPRO  0.1732
   6 H6       0.4923    -0.8932    -0.3959 H        1  IPRO  0.1601
   7 H7      -1.0225     0.0204    -0.3920 H        1  IPRO  0.1494
   8 H8      -0.5375    -0.8908     1.8817 H        1  IPRO  0.1406
   9 H9       1.9482    -0.8937     1.7883 H        1  IPRO  0.1524
  10 H10      1.9395     0.8847     1.7504 H        1  IPRO  0.1693
  11 H11      1.3565     0.0283     3.1887 H        1  IPRO  0.1781
  12 H12     -1.5354     1.2019     1.6778 H        1  IPRO  0.4310
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPRO    1
@COMMENT
COMMENT ANTI-GAUCHE ISOPROPANOL
@MOLECULE
OH04B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPRO -0.4911
   2 C2       0.0000     0.0000     1.5206 C.3      1  IPRO  0.1631
   3 C3       1.4048     0.0000     2.1027 C.3      1  IPRO -0.4911
   4 O4      -0.7612     1.1008     2.0291 O.3      1  IPRO -0.7434
   5 H5       0.5234     0.8859    -0.3774 H        1  IPRO  0.1438
   6 H6       0.5063    -0.8841    -0.3984 H        1  IPRO  0.1596
   7 H7      -1.0251     0.0191    -0.3759 H        1  IPRO  0.1807
   8 H8      -0.5399    -0.8810     1.8814 H        1  IPRO  0.1694
   9 H9       1.9661    -0.8849     1.7886 H        1  IPRO  0.1596
  10 H10      1.9544     0.8852     1.7625 H        1  IPRO  0.1438
  11 H11      1.3596     0.0205     3.1936 H        1  IPRO  0.1807
  12 H12     -0.3141     1.9117     1.7297 H        1  IPRO  0.4248
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPRO    1
@COMMENT
COMMENT GAUCHE-GAUCHE ISOPROPANOL
@MOLECULE
OH04J
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4696
   2 C2       0.0000     0.0000     1.5182 C.3      1  IPOH  0.1470
   3 C3       1.4032     0.0000     2.0977 C.3      1  IPOH -0.4696
   4 O4      -0.6716     1.1910     1.9675 O.3      1  IPOH -0.7519
   5 H5      -1.0237     0.0038    -0.3815 H        1  IPOH  0.1631
   6 H6       0.5028     0.9009    -0.3614 H        1  IPOH  0.1707
   7 H7       0.5213    -0.8763    -0.3968 H        1  IPOH  0.1502
   8 H8      -0.5381    -0.8880     1.8781 H        1  IPOH  0.1390
   9 H9       1.3651     0.0041     3.1896 H        1  IPOH  0.1631
  10 H10      1.9689    -0.8764     1.7676 H        1  IPOH  0.1502
  11 H11      1.9292     0.9008     1.7707 H        1  IPOH  0.1707
  12 H12     -1.4458     0.9236     2.4853 H        1  IPOH  0.4369
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 0 DEG
@MOLECULE
OH04K
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4726
   2 C2       0.0000     0.0000     1.5145 C.3      1  IPOH  0.1497
   3 C3       1.4058     0.0000     2.0952 C.3      1  IPOH -0.4752
   4 O4      -0.6944     1.1889     1.9236 O.3      1  IPOH -0.7481
   5 H5      -1.0238    -0.0057    -0.3795 H        1  IPOH  0.1723
   6 H6       0.4960     0.9047    -0.3618 H        1  IPOH  0.1711
   7 H7       0.5309    -0.8717    -0.3923 H        1  IPOH  0.1518
   8 H8      -0.5332    -0.8877     1.8853 H        1  IPOH  0.1391
   9 H9       1.3717     0.0254     3.1881 H        1  IPOH  0.1538
  10 H10      1.9627    -0.8909     1.7890 H        1  IPOH  0.1521
  11 H11      1.9415     0.8878     1.7496 H        1  IPOH  0.1714
  12 H12     -1.1386     0.9970     2.7650 H        1  IPOH  0.4344
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 30 DEG
@MOLECULE
OH04L
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4766
   2 C2       0.0000     0.0000     1.5141 C.3      1  IPOH  0.1622
   3 C3       1.4052     0.0000     2.0945 C.3      1  IPOH -0.4928
   4 O4      -0.7097     1.1816     1.9021 O.3      1  IPOH -0.7460
   5 H5      -1.0247     0.0255    -0.3763 H        1  IPOH  0.1778
   6 H6       0.5246     0.8864    -0.3659 H        1  IPOH  0.1695
   7 H7       0.4984    -0.8919    -0.3890 H        1  IPOH  0.1525
   8 H8      -0.5383    -0.8908     1.8741 H        1  IPOH  0.1403
   9 H9       1.3769     0.0221     3.1890 H        1  IPOH  0.1494
  10 H10      1.9589    -0.8937     1.7919 H        1  IPOH  0.1594
  11 H11      1.9442     0.8851     1.7468 H        1  IPOH  0.1731
  12 H12     -0.7591     1.1842     2.8733 H        1  IPOH  0.4311
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 60 DEG
@MOLECULE
OH04M
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4758
   2 C2       0.0000     0.0000     1.5160 C.3      1  IPOH  0.1833
   3 C3       1.4044     0.0000     2.0931 C.3      1  IPOH -0.5194
   4 O4      -0.7264     1.1702     1.9130 O.3      1  IPOH -0.7556
   5 H5      -1.0249     0.0603    -0.3726 H        1  IPOH  0.1794
   6 H6       0.5529     0.8671    -0.3703 H        1  IPOH  0.1644
   7 H7       0.4619    -0.9113    -0.3897 H        1  IPOH  0.1501
   8 H8      -0.5415    -0.8941     1.8620 H        1  IPOH  0.1444
   9 H9       1.3804     0.0072     3.1884 H        1  IPOH  0.1548
  10 H10      1.9591    -0.8882     1.7789 H        1  IPOH  0.1688
  11 H11      1.9436     0.8879     1.7505 H        1  IPOH  0.1715
  12 H12     -0.4051     1.4345     2.7911 H        1  IPOH  0.4341
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 90 DEG
@MOLECULE
OH04N
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4737
   2 C2       0.0000     0.0000     1.5178 C.3      1  IPOH  0.1925
   3 C3       1.4049     0.0000     2.0949 C.3      1  IPOH -0.5343
   4 O4      -0.7478     1.1420     1.9636 O.3      1  IPOH -0.7636
   5 H5      -1.0256     0.0516    -0.3718 H        1  IPOH  0.1791
   6 H6       0.5438     0.8729    -0.3718 H        1  IPOH  0.1566
   7 H7       0.4713    -0.9057    -0.3941 H        1  IPOH  0.1484
   8 H8      -0.5310    -0.8926     1.8749 H        1  IPOH  0.1538
   9 H9       1.3758     0.0052     3.1890 H        1  IPOH  0.1681
  10 H10      1.9622    -0.8843     1.7755 H        1  IPOH  0.1735
  11 H11      1.9498     0.8863     1.7524 H        1  IPOH  0.1610
  12 H12     -0.1704     1.6767     2.5311 H        1  IPOH  0.4383
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 120 DEG
@MOLECULE
OH04O
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4771
   2 C2       0.0000     0.0000     1.5193 C.3      1  IPOH  0.1759
   3 C3       1.4045     0.0000     2.1010 C.3      1  IPOH -0.5172
   4 O4      -0.7594     1.1115     2.0135 O.3      1  IPOH -0.7525
   5 H5      -1.0259     0.0284    -0.3729 H        1  IPOH  0.1797
   6 H6       0.5257     0.8842    -0.3745 H        1  IPOH  0.1485
   7 H7       0.4959    -0.8908    -0.3979 H        1  IPOH  0.1519
   8 H8      -0.5277    -0.8854     1.8903 H        1  IPOH  0.1649
   9 H9       1.3646     0.0151     3.1931 H        1  IPOH  0.1785
  10 H10      1.9649    -0.8839     1.7849 H        1  IPOH  0.1688
  11 H11      1.9556     0.8838     1.7582 H        1  IPOH  0.1480
  12 H12     -0.1389     1.8484     2.1426 H        1  IPOH  0.4306
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 150 DEG
@MOLECULE
OH04P
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  IPOH -0.4911
   2 C2       0.0000     0.0000     1.5205 C.3      1  IPOH  0.1630
   3 C3       1.4044     0.0000     2.1030 C.3      1  IPOH -0.4911
   4 O4      -0.7622     1.1004     2.0293 O.3      1  IPOH -0.7434
   5 H5      -1.0251     0.0196    -0.3761 H        1  IPOH  0.1808
   6 H6       0.5238     0.8857    -0.3775 H        1  IPOH  0.1438
   7 H7       0.5062    -0.8844    -0.3981 H        1  IPOH  0.1596
   8 H8      -0.5399    -0.8813     1.8809 H        1  IPOH  0.1693
   9 H9       1.3591     0.0194     3.1939 H        1  IPOH  0.1808
  10 H10      1.9659    -0.8845     1.7880 H        1  IPOH  0.1596
  11 H11      1.9539     0.8855     1.7637 H        1  IPOH  0.1438
  12 H12     -0.3143     1.9115     1.7303 H        1  IPOH  0.4247
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  IPOH    1
@COMMENT
COMMENT ISOPROPANOL, HCOH = 180 DEG
@MOLECULE
OH06A
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  EQCY  0.1843
   2 C2       0.0000     0.0000     1.5264 C.3      1  EQCY -0.3378
   3 C3       1.4901     0.0000     1.8875 C.3      1  EQCY -0.3372
   4 C4       2.2078    -0.6946     0.6946 C.3      1  EQCY -0.3361
   5 C5       1.1063    -0.9996    -0.3321 C.3      1  EQCY -0.3390
   6 O6      -1.2573    -0.2677    -0.6069 O.3      1  EQCY -0.7509
   7 H7       0.2782     0.9950    -0.3668 H        1  EQCY  0.1672
   8 H8      -0.4799    -0.9282     1.8666 H        1  EQCY  0.1424
   9 H9      -0.5604     0.8363     1.9530 H        1  EQCY  0.1793
  10 H10      1.6840    -0.5033     2.8385 H        1  EQCY  0.1712
  11 H11      1.8484     1.0282     1.9974 H        1  EQCY  0.1682
  12 H12      2.7347    -1.6011     1.0043 H        1  EQCY  0.1706
  13 H13      2.9597    -0.0279     0.2621 H        1  EQCY  0.1690
  14 H14      0.7045    -2.0104    -0.1781 H        1  EQCY  0.1432
  15 H15      1.4391    -0.9353    -1.3716 H        1  EQCY  0.1797
  16 H16     -1.5327    -1.1498    -0.3006 H        1  EQCY  0.4260
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4    5 1 
  12    4   12 1 
  13    4   13 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
@SUBSTRUCTURE
   1  EQCY    1
@COMMENT
COMMENT EQ CYCLOPENTANOL, CS
@MOLECULE
OH06B
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  EQCY  0.1534
   2 C2       0.0000     0.0000     1.5259 C.3      1  EQCY -0.3342
   3 C3       1.4956     0.0000     1.8971 C.3      1  EQCY -0.3525
   4 C4       2.2267    -0.6388     0.6843 C.3      1  EQCY -0.3525
   5 C5       1.1208    -0.9806    -0.3327 C.3      1  EQCY -0.3341
   6 O6       0.2606     1.3033    -0.5305 O.3      1  EQCY -0.7585
   7 H7      -0.9636    -0.2863    -0.4300 H        1  EQCY  0.1760
   8 H8      -0.4817    -0.9158     1.8873 H        1  EQCY  0.1620
   9 H9      -0.5517     0.8527     1.9308 H        1  EQCY  0.1825
  10 H10      1.6819    -0.5491     2.8236 H        1  EQCY  0.1764
  11 H11      1.8501     1.0214     2.0715 H        1  EQCY  0.1620
  12 H12      2.7997    -1.5243     0.9712 H        1  EQCY  0.1764
  13 H13      2.9468     0.0629     0.2503 H        1  EQCY  0.1619
  14 H14      0.7631    -2.0047    -0.1762 H        1  EQCY  0.1619
  15 H15      1.4411    -0.8913    -1.3743 H        1  EQCY  0.1824
  16 H16      1.1148     1.5964    -0.1690 H        1  EQCY  0.4367
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4    5 1 
  12    4   12 1 
  13    4   13 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
@SUBSTRUCTURE
   1  EQCY    1
@COMMENT
COMMENT AX CYCLOPENTANOL, CS
@MOLECULE
OH06C
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  EQCY  0.1836
   2 C2       0.0000     0.0000     1.5254 C.3      1  EQCY -0.3489
   3 C3       1.4913     0.0000     1.8738 C.3      1  EQCY -0.3365
   4 C4       2.1754    -0.7837     0.7205 C.3      1  EQCY -0.3356
   5 C5       1.0783    -1.0193    -0.3340 C.3      1  EQCY -0.3327
   6 O6      -1.2277    -0.3986    -0.6017 O.3      1  EQCY -0.7544
   7 H7       0.3019     0.9958    -0.3656 H        1  EQCY  0.1395
   8 H8      -0.4831    -0.9280     1.8525 H        1  EQCY  0.1717
   9 H9      -0.5493     0.8402     1.9648 H        1  EQCY  0.1573
  10 H10      1.6897    -0.4382     2.8557 H        1  EQCY  0.1721
  11 H11      1.8663     1.0282     1.9054 H        1  EQCY  0.1627
  12 H12      2.5972    -1.7301     1.0695 H        1  EQCY  0.1700
  13 H13      3.0057    -0.2069     0.3026 H        1  EQCY  0.1655
  14 H14      0.6250    -2.0099    -0.2198 H        1  EQCY  0.1781
  15 H15      1.4340    -0.9366    -1.3645 H        1  EQCY  0.1750
  16 H16     -1.8919     0.2753    -0.3778 H        1  EQCY  0.4325
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4   13 1 
  12    4   12 1 
  13    4    5 1 
  14    5   15 1 
  15    5   14 1 
  16    6   16 1 
@SUBSTRUCTURE
   1  EQCY    1
@COMMENT
COMMENT EQ CYCLOPENTANOL, C1
@MOLECULE
OH06D
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXCY  0.1359
   2 C2       0.0000     0.0000     1.5192 C.3      1  AXCY -0.3220
   3 C3       1.4941     0.0000     1.9038 C.3      1  AXCY -0.3226
   4 C4       2.2555    -0.4861     0.6451 C.3      1  AXCY -0.3178
   5 C5       1.1628    -0.9252    -0.3386 C.3      1  AXCY -0.3392
   6 O6       0.2871     1.3468    -0.3946 O.3      1  AXCY -0.7521
   7 H7      -0.9573    -0.3311    -0.4286 H        1  AXCY  0.1550
   8 H8      -0.4958    -0.9102     1.8745 H        1  AXCY  0.1571
   9 H9      -0.5498     0.8581     1.9138 H        1  AXCY  0.1861
  10 H10      1.6793    -0.6493     2.7643 H        1  AXCY  0.1600
  11 H11      1.8194     1.0044     2.1841 H        1  AXCY  0.1779
  12 H12      2.9595    -1.2933     0.8664 H        1  AXCY  0.1629
  13 H13      2.8291     0.3372     0.2132 H        1  AXCY  0.1741
  14 H14      0.8615    -1.9635    -0.1533 H        1  AXCY  0.1593
  15 H15      1.4695    -0.8569    -1.3891 H        1  AXCY  0.1542
  16 H16      0.4250     1.3427    -1.3578 H        1  AXCY  0.4313
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4   13 1 
  12    4   12 1 
  13    4    5 1 
  14    5   15 1 
  15    5   14 1 
  16    6   16 1 
@SUBSTRUCTURE
   1  AXCY    1
@COMMENT
COMMENT AX CYCLOPENTANOL, C1
@MOLECULE
OH06J
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  EQCY  0.1888
   2 C2       0.0000     0.0000     1.5438 C.3      1  EQCY -0.3696
   3 C3       1.4583     0.0000     2.0387 C.3      1  EQCY -0.3328
   4 C4       2.3774     0.0000     0.7944 C.3      1  EQCY -0.3328
   5 C5       1.4755     0.0000    -0.4540 C.3      1  EQCY -0.3696
   6 O6      -0.7495     1.0861    -0.5535 O.3      1  EQCY -0.7521
   7 H7      -0.5201    -0.8810    -0.3841 H        1  EQCY  0.1773
   8 H8      -0.5481    -0.8665     1.9254 H        1  EQCY  0.1748
   9 H9      -0.5499     0.8818     1.8877 H        1  EQCY  0.1742
  10 H10      1.6574    -0.8745     2.6642 H        1  EQCY  0.1690
  11 H11      1.6561     0.8741     2.6659 H        1  EQCY  0.1666
  12 H12      3.0337    -0.8745     0.8006 H        1  EQCY  0.1690
  13 H13      3.0350     0.8741     0.7990 H        1  EQCY  0.1666
  14 H14      1.6790    -0.8665    -1.0900 H        1  EQCY  0.1748
  15 H15      1.6425     0.8818    -1.0807 H        1  EQCY  0.1742
  16 H16     -0.3263     1.9051    -0.2413 H        1  EQCY  0.4214
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4   13 1 
  12    4   12 1 
  13    4    5 1 
  14    5   15 1 
  15    5   14 1 
  16    6   16 1 
@SUBSTRUCTURE
   1  EQCY    1
@COMMENT
COMMENT CYCLOPENTANOL, RING PLANAR, CS
@MOLECULE
OH07A
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXCY  0.1845
   2 C2       0.0000     0.0000     1.5231 C.3      1  AXCY -0.3312
   3 C3       1.4231     0.0000     2.0811 C.3      1  AXCY -0.3238
   4 C4       2.2282     1.1775     1.5348 C.3      1  AXCY -0.3109
   5 C5       2.2294     1.1772     0.0073 C.3      1  AXCY -0.3238
   6 C6       0.8039     1.1734    -0.5445 C.3      1  AXCY -0.3311
   7 O7      -1.3278    -0.0248    -0.5303 O.3      1  AXCY -0.7547
   8 H8      -0.5716    -0.8624     1.8827 H        1  AXCY  0.1800
   9 H9      -0.5270     0.9022     1.8683 H        1  AXCY  0.1373
  10 H10      1.9200    -0.9381     1.8001 H        1  AXCY  0.1567
  11 H11      1.3999     0.0247     3.1765 H        1  AXCY  0.1678
  12 H12      3.2552     1.1466     1.9165 H        1  AXCY  0.1656
  13 H13      1.7857     2.1159     1.8954 H        1  AXCY  0.1520
  14 H14      2.7573     0.2841    -0.3527 H        1  AXCY  0.1567
  15 H15      2.7815     2.0421    -0.3775 H        1  AXCY  0.1678
  16 H16      0.7978     1.1367    -1.6391 H        1  AXCY  0.1800
  17 H17      0.2968     2.1049    -0.2508 H        1  AXCY  0.1373
  18 H18      0.4493    -0.9355    -0.3560 H        1  AXCY  0.1642
  19 H19     -1.7596     0.7955    -0.2324 H        1  AXCY  0.4254
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    1   18 1 
   8    7    1 1 
   9    8    2 1 
  10    9    2 1 
  11   10    3 1 
  12   11    3 1 
  13   12    4 1 
  14   13    4 1 
  15   14    5 1 
  16   15    5 1 
  17   16    6 1 
  18   17    6 1 
  19   19    7 1 
@SUBSTRUCTURE
   1  AXCY    1
@COMMENT
COMMENT EQ CYCLOHEXANOL, CS
@MOLECULE
OH07B
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXCY  0.1597
   2 C2       0.0000     0.0000     1.5275 C.3      1  AXCY -0.3249
   3 C3       1.4199     0.0000     2.0944 C.3      1  AXCY -0.3353
   4 C4       2.2320     1.1711     1.5433 C.3      1  AXCY -0.3074
   5 C5       2.2485     1.1610     0.0155 C.3      1  AXCY -0.3354
   6 C6       0.8280     1.1598    -0.5501 C.3      1  AXCY -0.3252
   7 O7       0.4525    -1.2560    -0.5205 O.3      1  AXCY -0.7636
   8 H8      -0.5619    -0.8712     1.8806 H        1  AXCY  0.1793
   9 H9      -0.5277     0.8955     1.8817 H        1  AXCY  0.1540
  10 H10      1.9220    -0.9448     1.8437 H        1  AXCY  0.1437
  11 H11      1.3863     0.0377     3.1889 H        1  AXCY  0.1723
  12 H12      3.2545     1.1478     1.9378 H        1  AXCY  0.1654
  13 H13      1.7818     2.1114     1.8890 H        1  AXCY  0.1546
  14 H14      2.7928     0.2749    -0.3396 H        1  AXCY  0.1435
  15 H15      2.8035     2.0243    -0.3681 H        1  AXCY  0.1724
  16 H16      0.8425     1.0958    -1.6434 H        1  AXCY  0.1793
  17 H17      0.3352     2.1043    -0.2840 H        1  AXCY  0.1542
  18 H18     -1.0290     0.0790    -0.3660 H        1  AXCY  0.1738
  19 H19      1.3709    -1.3777    -0.2277 H        1  AXCY  0.4395
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    1   18 1 
   8    7    1 1 
   9    8    2 1 
  10    9    2 1 
  11   10    3 1 
  12   11    3 1 
  13   12    4 1 
  14   13    4 1 
  15   14    5 1 
  16   15    5 1 
  17   16    6 1 
  18   17    6 1 
  19   19    7 1 
@SUBSTRUCTURE
   1  AXCY    1
@COMMENT
COMMENT AX CYCLOHEXANOL, CS
@MOLECULE
OH07C
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXCY  0.1874
   2 C2       0.0000     0.0000     1.5230 C.3      1  AXCY -0.3399
   3 C3       1.4246     0.0000     2.0764 C.3      1  AXCY -0.3232
   4 C4       2.2198     1.1842     1.5301 C.3      1  AXCY -0.3101
   5 C5       2.2120     1.1894     0.0025 C.3      1  AXCY -0.3260
   6 C6       0.7844     1.1802    -0.5417 C.3      1  AXCY -0.3193
   7 O7      -1.3231     0.1104    -0.5300 O.3      1  AXCY -0.7584
   8 H8      -0.5604    -0.8679     1.8971 H        1  AXCY  0.1492
   9 H9      -0.5363     0.8974     1.8563 H        1  AXCY  0.1688
  10 H10      1.9264    -0.9343     1.7908 H        1  AXCY  0.1533
  11 H11      1.4042     0.0216     3.1719 H        1  AXCY  0.1674
  12 H12      3.2490     1.1574     1.9067 H        1  AXCY  0.1638
  13 H13      1.7727     2.1179     1.8963 H        1  AXCY  0.1552
  14 H14      2.7479     0.3034    -0.3637 H        1  AXCY  0.1524
  15 H15      2.7537     2.0617    -0.3803 H        1  AXCY  0.1674
  16 H16      0.7741     1.1471    -1.6364 H        1  AXCY  0.1777
  17 H17      0.2595     2.0960    -0.2422 H        1  AXCY  0.1666
  18 H18      0.4720    -0.9324    -0.3561 H        1  AXCY  0.1369
  19 H19     -1.8363    -0.6381    -0.1794 H        1  AXCY  0.4307
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    1   18 1 
   8    7    1 1 
   9    8    2 1 
  10    9    2 1 
  11   10    3 1 
  12   11    3 1 
  13   12    4 1 
  14   13    4 1 
  15   14    5 1 
  16   15    5 1 
  17   16    6 1 
  18   17    6 1 
  19   19    7 1 
@SUBSTRUCTURE
   1  AXCY    1
@COMMENT
COMMENT EQ CYCLOHEXANOL, C1
@MOLECULE
OH07D
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXCY  0.1511
   2 C2       0.0000     0.0000     1.5263 C.3      1  AXCY -0.3375
   3 C3       1.4216     0.0000     2.0831 C.3      1  AXCY -0.3075
   4 C4       2.2194     1.1801     1.5323 C.3      1  AXCY -0.3145
   5 C5       2.2312     1.1702     0.0049 C.3      1  AXCY -0.3155
   6 C6       0.8100     1.1616    -0.5541 C.3      1  AXCY -0.3157
   7 O7       0.6158    -1.1888    -0.5135 O.3      1  AXCY -0.7524
   8 H8      -0.5621    -0.8699     1.8940 H        1  AXCY  0.1486
   9 H9      -0.5400     0.8892     1.8786 H        1  AXCY  0.1569
  10 H10      1.9171    -0.9349     1.7995 H        1  AXCY  0.1692
  11 H11      1.3959     0.0313     3.1786 H        1  AXCY  0.1593
  12 H12      3.2441     1.1597     1.9214 H        1  AXCY  0.1615
  13 H13      1.7675     2.1175     1.8857 H        1  AXCY  0.1453
  14 H14      2.7586     0.2790    -0.3509 H        1  AXCY  0.1830
  15 H15      2.7763     2.0411    -0.3774 H        1  AXCY  0.1577
  16 H16      0.8220     1.0920    -1.6470 H        1  AXCY  0.1776
  17 H17      0.2995     2.0975    -0.2914 H        1  AXCY  0.1502
  18 H18     -1.0360     0.0686    -0.3686 H        1  AXCY  0.1508
  19 H19      0.1282    -1.9473    -0.1474 H        1  AXCY  0.4319
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    1   18 1 
   8    7    1 1 
   9    8    2 1 
  10    9    2 1 
  11   10    3 1 
  12   11    3 1 
  13   12    4 1 
  14   13    4 1 
  15   14    5 1 
  16   15    5 1 
  17   16    6 1 
  18   17    6 1 
  19   19    7 1 
@SUBSTRUCTURE
   1  AXCY    1
@COMMENT
COMMENT AX CYCLOHEXANOL, C1
@MOLECULE
OH10A
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  VINL -0.4611
   2 C2       0.0000     0.0000     1.3331 C.2      1  VINL  0.1717
   3 O3       1.1691     0.0000     2.0546 O.3      1  VINL -0.7093
   4 H4      -0.9369    -0.0002    -0.5398 H        1  VINL  0.1776
   5 H5       0.9271     0.0004    -0.5597 H        1  VINL  0.1909
   6 H6      -0.9217    -0.0008     1.9121 H        1  VINL  0.1778
   7 H7       0.9520     0.0009     2.9995 H        1  VINL  0.4524
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 2 
   4    2    6 1 
   5    2    3 1 
   6    3    7 1 
@SUBSTRUCTURE
   1  VINL    1
@COMMENT
COMMENT trans-VINYL ALCOHOL
@MOLECULE
OH10B
    7     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  VINL -0.5014
   2 C2       0.0000     0.0000     1.3359 C.2      1  VINL  0.2085
   3 O3       1.0947     0.0000     2.1548 O.3      1  VINL -0.7152
   4 H4      -0.9366     0.0001    -0.5402 H        1  VINL  0.1865
   5 H5       0.9172    -0.0001    -0.5807 H        1  VINL  0.1673
   6 H6      -0.9104     0.0001     1.9255 H        1  VINL  0.2022
   7 H7       1.8921    -0.0004     1.5950 H        1  VINL  0.4521
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1    5 1 
   4    2    3 1 
   5    2    6 1 
   6    3    7 1 
@SUBSTRUCTURE
   1  VINL    1
@COMMENT
COMMENT cis-VINYL ALCOHOL
@MOLECULE
OH11A
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  BZAL  0.0072
   2 C2       0.0000     0.0000     1.5086 C.2      1  BZAL -0.0439
   3 O3       1.3134     0.0000    -0.5568 O.3      1  BZAL -0.7395
   4 H4      -0.5904    -0.8507    -0.3718 H        1  BZAL  0.1546
   5 H5      -0.4662     0.9120    -0.3851 H        1  BZAL  0.1879
   6 C6       0.9700     0.7288     2.2052 C.2      1  BZAL -0.2129
   7 C7      -0.9763    -0.6955     2.2268 C.2      1  BZAL -0.2255
   8 H8       1.7716    -0.7752    -0.1885 H        1  BZAL  0.4346
   9 C9       0.9622     0.7586     3.5984 C.2      1  BZAL -0.1960
  10 H10      1.7330     1.2617     1.6438 H        1  BZAL  0.2264
  11 C11     -0.9897    -0.6606     3.6212 C.2      1  BZAL -0.1961
  12 H12     -1.7284    -1.2742     1.6926 H        1  BZAL  0.1996
  13 C13     -0.0194     0.0669     4.3100 C.2      1  BZAL -0.2041
  14 H14      1.7216     1.3258     4.1312 H        1  BZAL  0.2031
  15 H15     -1.7522    -1.2081     4.1697 H        1  BZAL  0.2026
  16 H16     -0.0249     0.0910     5.3967 H        1  BZAL  0.2021
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    7 1 
   6    2    6 2 
   7    3    8 1 
   8    6   10 1 
   9    6    9 1 
  10    7   12 1 
  11    7   11 2 
  12    9   14 1 
  13    9   13 2 
  14   11   15 1 
  15   11   13 1 
  16   13   16 1 
@SUBSTRUCTURE
   1  BZAL    1
@COMMENT
COMMENT BENZYL ALCOHOL, H-O-C-C GAUCHE
@MOLECULE
OH11B
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  BZAL -0.0068
   2 C2       0.0000     0.0000     1.5034 C.2      1  BZAL  0.0021
   3 O3       1.3524     0.0000    -0.4564 O.3      1  BZAL -0.7390
   4 H4      -0.5438    -0.8823    -0.3679 H        1  BZAL  0.1548
   5 H5      -0.5314     0.8901    -0.3703 H        1  BZAL  0.1578
   6 C6       0.9732     0.7144     2.2082 C.2      1  BZAL -0.2003
   7 C7      -1.0018    -0.6697     2.2103 C.2      1  BZAL -0.2283
   8 H8       1.3338     0.1366    -1.4186 H        1  BZAL  0.4389
   9 C9       0.9452     0.7502     3.6010 C.2      1  BZAL -0.1982
  10 H10      1.7609     1.2195     1.6575 H        1  BZAL  0.2277
  11 C11     -1.0360    -0.6258     3.6037 C.2      1  BZAL -0.1968
  12 H12     -1.7555    -1.2394     1.6690 H        1  BZAL  0.1948
  13 C13     -0.0620     0.0863     4.3028 C.2      1  BZAL -0.2045
  14 H14      1.7107     1.3015     4.1416 H        1  BZAL  0.1997
  15 H15     -1.8182    -1.1544     4.1430 H        1  BZAL  0.1992
  16 H16     -0.0823     0.1166     5.3892 H        1  BZAL  0.1989
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 2 
   6    2    7 1 
   7    3    8 1 
   8    6    9 1 
   9    6   10 1 
  10    7   11 2 
  11    7   12 1 
  12    9   13 2 
  13    9   14 1 
  14   11   13 1 
  15   11   15 1 
  16   13   16 1 
@SUBSTRUCTURE
   1  BZAL    1
@COMMENT
COMMENT BENZYL ALCOHOL, H-O-C-C ANTI
@MOLECULE
OH12A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  OH12 -0.3972
   2 C2       0.0000     0.0000     1.3359 C.2      1  OH12 -0.1223
   3 C3       1.2407     0.0000     2.1662 C.3      1  OH12 -0.0338
   4 O1       1.1375    -1.0856     3.0906 O.3      1  OH12 -0.7357
   5 H1       1.8875    -1.0180     3.7048 H        1  OH12  0.4358
   6 H2      -0.9219     0.0223    -0.5707 H        1  OH12  0.1810
   7 H3       0.9255    -0.0229    -0.5681 H        1  OH12  0.1737
   8 H4      -0.9363     0.0095     1.8897 H        1  OH12  0.1965
   9 H5       2.1240    -0.1026     1.5196 H        1  OH12  0.1526
  10 H6       1.3297     0.9567     2.7034 H        1  OH12  0.1493
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4    5 1 
@SUBSTRUCTURE
   1  OH12    1
@COMMENT
COMMENT PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H A
@MOLECULE
OH12B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  OH12 -0.3783
   2 C2       0.0000     0.0000     1.3348 C.2      1  OH12 -0.1820
   3 C3       1.2354     0.0000     2.1786 C.3      1  OH12  0.0020
   4 O1       2.3832    -0.0005     1.3383 O.3      1  OH12 -0.7403
   5 H1       3.1647     0.0002     1.9141 H        1  OH12  0.4398
   6 H2      -0.9290     0.0003    -0.5595 H        1  OH12  0.1715
   7 H3       0.9268    -0.0004    -0.5600 H        1  OH12  0.2102
   8 H4      -0.9390     0.0004     1.8862 H        1  OH12  0.1776
   9 H5       1.2256     0.8845     2.8350 H        1  OH12  0.1497
  10 H6       1.2253    -0.8839     2.8358 H        1  OH12  0.1497
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4    5 1 
@SUBSTRUCTURE
   1  OH12    1
@COMMENT
COMMENT PROPEN-3-OL, C=C-C-O CIS, C-C-O-H A
@MOLECULE
OH12C
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  OH12 -0.3954
   2 C2       0.0000     0.0000     1.3373 C.2      1  OH12 -0.1675
   3 C3       1.2462     0.0000     2.1662 C.3      1  OH12 -0.0218
   4 O1       1.2973     1.1318     3.0389 O.3      1  OH12 -0.7381
   5 H1       1.2407     1.9193     2.4712 H        1  OH12  0.4325
   6 H2      -0.9200     0.0094    -0.5745 H        1  OH12  0.1849
   7 H3       0.9277    -0.0201    -0.5655 H        1  OH12  0.1773
   8 H4      -0.9382     0.0289     1.8884 H        1  OH12  0.1966
   9 H5       1.2759    -0.8684     2.8300 H        1  OH12  0.1791
  10 H6       2.1314    -0.0464     1.5152 H        1  OH12  0.1524
@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    3    9 1 
   8    3   10 1 
   9    4    5 1 
@SUBSTRUCTURE
   1  OH12    1
@COMMENT
COMMENT PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H G
@MOLECULE
OH13A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  OH13 -0.4365
   2 C2       0.0000     0.0000     1.3389 C.2      1  OH13  0.1010
   3 C3       1.2869     0.0000     2.1085 C.3      1  OH13 -0.0312
   4 O1       1.2516    -1.1008     3.0219 O.3      1  OH13 -0.7390
   5 H1       2.0235    -1.0195     3.6065 H        1  OH13  0.4380
   6 H2      -0.9239     0.0334    -0.5691 H        1  OH13  0.1737
   7 H3       0.9234    -0.0334    -0.5701 H        1  OH13  0.1711
   8 C4      -1.2537     0.0196     2.1626 C.3      1  OH13 -0.5060
   9 H5       2.1402    -0.0782     1.4206 H        1  OH13  0.1552
  10 H6       1.3824     0.9500     2.6582 H        1  OH13  0.1458
  11 H4      -1.2646     0.8873     2.8318 H        1  OH13  0.1594
  12 H7      -2.1428     0.0601     1.5288 H        1  OH13  0.1668
  13 H8      -1.3058    -0.8724     2.7914 H        1  OH13  0.2016
@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    3    9 1 
   8    3   10 1 
   9    4    5 1 
  10    8   13 1 
  11    8   12 1 
  12    8   11 1 
@SUBSTRUCTURE
   1  OH13    1
@COMMENT
COMMENT 2-ME-PROPEN-3-OL, C=CCO SKEW, CCOH A
@MOLECULE
OH13B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  OH13 -0.4198
   2 C2       0.0000     0.0000     1.3371 C.2      1  OH13  0.0495
   3 C3       1.2732     0.0000     2.1330 C.3      1  OH13  0.0104
   4 O1       2.3994    -0.0013     1.2647 O.3      1  OH13 -0.7437
   5 H1       3.1945    -0.0002     1.8219 H        1  OH13  0.4398
   6 H2      -0.9313     0.0009    -0.5580 H        1  OH13  0.1651
   7 H3       0.9253    -0.0010    -0.5618 H        1  OH13  0.2116
   8 C4      -1.2557     0.0010     2.1613 C.3      1  OH13 -0.5181
   9 H5       1.2811     0.8843     2.7912 H        1  OH13  0.1468
  10 H6       1.2805    -0.8837     2.7920 H        1  OH13  0.1468
  11 H4      -1.3026     0.8823     2.8112 H        1  OH13  0.1660
  12 H7      -2.1420     0.0018     1.5230 H        1  OH13  0.1795
  13 H8      -1.3040    -0.8804     2.8110 H        1  OH13  0.1660
@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    3    9 1 
   8    3   10 1 
   9    4    5 1 
  10    8   13 1 
  11    8   12 1 
  12    8   11 1 
@SUBSTRUCTURE
   1  OH13    1
@COMMENT
COMMENT 2-ME-PROPEN-3-OL, C=C-C-O C, CCOH A
@MOLECULE
OH14A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4823
   2 C2       0.0000     0.0000     1.5235 C.3      1  AGAG -0.3061
   3 C3       1.3980     0.0000     2.1150 C.3      1  AGAG  0.1660
   4 C4       1.3860    -0.0358     3.6347 C.3      1  AGAG -0.4934
   5 O5       2.0287     1.1966     1.6424 O.3      1  AGAG -0.7509
   6 H6       2.9423     1.1945     1.9756 H        1  AGAG  0.4327
   7 H7       1.9414    -0.8806     1.7336 H        1  AGAG  0.1386
   8 H8       0.5146     0.8837    -0.3793 H        1  AGAG  0.1910
   9 H9       0.5129    -0.8854    -0.3884 H        1  AGAG  0.1480
  10 H10     -1.0205    -0.0045    -0.3928 H        1  AGAG  0.1563
  11 H11     -0.5374    -0.8767     1.9043 H        1  AGAG  0.1508
  12 H12     -0.5218     0.8871     1.9011 H        1  AGAG  0.1659
  13 H13      0.8499     0.8363     4.0179 H        1  AGAG  0.1736
  14 H14      0.8987    -0.9427     4.0049 H        1  AGAG  0.1600
  15 H15      2.4052    -0.0158     4.0353 H        1  AGAG  0.1496
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GA/AG
@MOLECULE
OH14B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.5050
   2 C2       0.0000     0.0000     1.5248 C.3      1  AGAG -0.3079
   3 C3       1.3993     0.0000     2.1294 C.3      1  AGAG  0.1610
   4 C4       1.3721     0.0376     3.6432 C.3      1  AGAG -0.4777
   5 O5       2.1414     1.1569     1.7256 O.3      1  AGAG -0.7535
   6 H6       2.3035     1.0815     0.7705 H        1  AGAG  0.4388
   7 H7       1.9259    -0.9108     1.7987 H        1  AGAG  0.1372
   8 H8       0.4412     0.9196    -0.3946 H        1  AGAG  0.1561
   9 H9       0.5646    -0.8512    -0.3947 H        1  AGAG  0.1557
  10 H10     -1.0168    -0.0644    -0.3953 H        1  AGAG  0.1734
  11 H11     -0.5393    -0.8808     1.8940 H        1  AGAG  0.1543
  12 H12     -0.5293     0.8841     1.8982 H        1  AGAG  0.1677
  13 H13      0.8717     0.9503     3.9771 H        1  AGAG  0.1703
  14 H14      0.8356    -0.8264     4.0446 H        1  AGAG  0.1524
  15 H15      2.3897     0.0382     4.0392 H        1  AGAG  0.1770
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GA/GA
@MOLECULE
OH14C
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4787
   2 C2       0.0000     0.0000     1.5232 C.3      1  AGAG -0.3198
   3 C3       1.4048     0.0000     2.1146 C.3      1  AGAG  0.1654
   4 C4       1.3983    -0.0528     3.6341 C.3      1  AGAG -0.4922
   5 O5       2.1602     1.1260     1.6509 O.3      1  AGAG -0.7459
   6 H6       1.7186     1.9200     2.0024 H        1  AGAG  0.4249
   7 H7       1.9547    -0.8634     1.7230 H        1  AGAG  0.1672
   8 H8       0.5557     0.8585    -0.3804 H        1  AGAG  0.1813
   9 H9       0.4780    -0.9054    -0.3856 H        1  AGAG  0.1566
  10 H10     -1.0179     0.0381    -0.3971 H        1  AGAG  0.1583
  11 H11     -0.5460    -0.8717     1.9043 H        1  AGAG  0.1569
  12 H12     -0.5310     0.8853     1.9013 H        1  AGAG  0.1397
  13 H13      0.8597     0.8110     4.0404 H        1  AGAG  0.1444
  14 H14      0.9043    -0.9582     3.9984 H        1  AGAG  0.1608
  15 H15      2.4214    -0.0314     4.0158 H        1  AGAG  0.1811
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GA/GG
@MOLECULE
OH14D
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4959
   2 C2       0.0000     0.0000     1.5246 C.3      1  AGAG -0.3088
   3 C3       1.3883     0.0000     2.1411 C.3      1  AGAG  0.1767
   4 C4       2.1844    -1.2604     1.8431 C.3      1  AGAG -0.5021
   5 O5       1.1750     0.1365     3.5514 O.3      1  AGAG -0.7542
   6 H6       2.0491     0.1407     3.9778 H        1  AGAG  0.4311
   7 H7       1.9408     0.8758     1.7619 H        1  AGAG  0.1380
   8 H8       0.5775     0.8425    -0.3931 H        1  AGAG  0.1562
   9 H9       0.4268    -0.9199    -0.4071 H        1  AGAG  0.1597
  10 H10     -1.0192     0.0880    -0.3852 H        1  AGAG  0.1685
  11 H11     -0.5406    -0.8717     1.9106 H        1  AGAG  0.1659
  12 H12     -0.5229     0.8855     1.9002 H        1  AGAG  0.1774
  13 H13      1.6326    -2.1348     2.1992 H        1  AGAG  0.1729
  14 H14      2.3804    -1.3744     0.7739 H        1  AGAG  0.1649
  15 H15      3.1529    -1.2344     2.3544 H        1  AGAG  0.1496
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, AG/AG
@MOLECULE
OH14E
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4946
   2 C2       0.0000     0.0000     1.5251 C.3      1  AGAG -0.3249
   3 C3       1.3911     0.0000     2.1489 C.3      1  AGAG  0.1775
   4 C4       2.1900    -1.2501     1.8441 C.3      1  AGAG -0.4852
   5 O5       1.2990     0.0528     3.5775 O.3      1  AGAG -0.7525
   6 H6       0.7814     0.8448     3.8035 H        1  AGAG  0.4307
   7 H7       1.9443     0.8796     1.7787 H        1  AGAG  0.1377
   8 H8       0.5914     0.8332    -0.3925 H        1  AGAG  0.1578
   9 H9       0.4167    -0.9267    -0.4011 H        1  AGAG  0.1668
  10 H10     -1.0166     0.1010    -0.3889 H        1  AGAG  0.1685
  11 H11     -0.5420    -0.8697     1.9134 H        1  AGAG  0.1703
  12 H12     -0.5357     0.8895     1.8844 H        1  AGAG  0.1426
  13 H13      1.6331    -2.1319     2.1730 H        1  AGAG  0.1678
  14 H14      2.4005    -1.3398     0.7761 H        1  AGAG  0.1569
  15 H15      3.1381    -1.2204     2.3852 H        1  AGAG  0.1805
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, AG/GA
@MOLECULE
OH14F
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4940
   2 C2       0.0000     0.0000     1.5254 C.3      1  AGAG -0.3225
   3 C3       1.3895     0.0000     2.1528 C.3      1  AGAG  0.1753
   4 C4       2.2043    -1.2424     1.8290 C.3      1  AGAG -0.4998
   5 O5       1.2947     0.1803     3.5713 O.3      1  AGAG -0.7494
   6 H6       0.8154    -0.5931     3.9179 H        1  AGAG  0.4249
   7 H7       1.9323     0.8880     1.8095 H        1  AGAG  0.1659
   8 H8       0.5869     0.8380    -0.3885 H        1  AGAG  0.1609
   9 H9       0.4207    -0.9229    -0.4062 H        1  AGAG  0.1620
  10 H10     -1.0171     0.0985    -0.3881 H        1  AGAG  0.1689
  11 H11     -0.5483    -0.8767     1.8982 H        1  AGAG  0.1388
  12 H12     -0.5264     0.8834     1.9014 H        1  AGAG  0.1786
  13 H13      1.6654    -2.1416     2.1504 H        1  AGAG  0.1435
  14 H14      2.4047    -1.3336     0.7585 H        1  AGAG  0.1645
  15 H15      3.1582    -1.2047     2.3596 H        1  AGAG  0.1823
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, AG/GG
@MOLECULE
OH14G
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4931
   2 C2       0.0000     0.0000     1.5249 C.3      1  AGAG -0.3076
   3 C3       1.3881     0.0000     2.1490 C.3      1  AGAG  0.1658
   4 C4       2.2362     1.2033     1.7658 C.3      1  AGAG -0.5048
   5 O5       2.0130    -1.2185     1.7268 O.3      1  AGAG -0.7514
   6 H6       2.9075    -1.2332     2.1080 H        1  AGAG  0.4323
   7 H7       1.2658    -0.0108     3.2439 H        1  AGAG  0.1439
   8 H8       0.4040     0.9305    -0.4066 H        1  AGAG  0.1522
   9 H9       0.5991    -0.8297    -0.3789 H        1  AGAG  0.1903
  10 H10     -1.0188    -0.1092    -0.3816 H        1  AGAG  0.1587
  11 H11     -0.5196    -0.8924     1.8895 H        1  AGAG  0.1732
  12 H12     -0.5507     0.8677     1.9074 H        1  AGAG  0.1502
  13 H13      2.4316     1.2055     0.6919 H        1  AGAG  0.1792
  14 H14      1.7390     2.1392     2.0383 H        1  AGAG  0.1612
  15 H15      3.1999     1.1748     2.2859 H        1  AGAG  0.1499
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GG/AG
@MOLECULE
OH14H
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4889
   2 C2       0.0000     0.0000     1.5243 C.3      1  AGAG -0.3254
   3 C3       1.3954     0.0000     2.1468 C.3      1  AGAG  0.1626
   4 C4       2.2435     1.1915     1.7510 C.3      1  AGAG -0.4839
   5 O5       2.1414    -1.1562     1.7451 O.3      1  AGAG -0.7481
   6 H6       1.6417    -1.9377     2.0390 H        1  AGAG  0.4309
   7 H7       1.2800    -0.0006     3.2426 H        1  AGAG  0.1441
   8 H8       0.3741     0.9444    -0.4018 H        1  AGAG  0.1617
   9 H9       0.6339    -0.8043    -0.3787 H        1  AGAG  0.1805
  10 H10     -1.0118    -0.1457    -0.3876 H        1  AGAG  0.1600
  11 H11     -0.5330    -0.8887     1.8898 H        1  AGAG  0.1440
  12 H12     -0.5561     0.8643     1.9082 H        1  AGAG  0.1570
  13 H13      2.4433     1.1751     0.6780 H        1  AGAG  0.1763
  14 H14      1.7392     2.1281     2.0051 H        1  AGAG  0.1522
  15 H15      3.2011     1.1542     2.2745 H        1  AGAG  0.1770
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GG/GA
@MOLECULE
OH14I
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.5058
   2 C2       0.0000     0.0000     1.5256 C.3      1  AGAG -0.3101
   3 C3       1.3900     0.0000     2.1618 C.3      1  AGAG  0.1642
   4 C4       2.2091     1.2444     1.8524 C.3      1  AGAG -0.5040
   5 O5       2.1178    -1.1848     1.8164 O.3      1  AGAG -0.7523
   6 H6       2.3724    -1.0982     0.8820 H        1  AGAG  0.4318
   7 H7       1.2657    -0.0762     3.2471 H        1  AGAG  0.1707
   8 H8       0.4632     0.9002    -0.4122 H        1  AGAG  0.1608
   9 H9       0.5308    -0.8725    -0.3915 H        1  AGAG  0.1543
  10 H10     -1.0224    -0.0469    -0.3835 H        1  AGAG  0.1725
  11 H11     -0.5251    -0.8911     1.8854 H        1  AGAG  0.1743
  12 H12     -0.5552     0.8702     1.8973 H        1  AGAG  0.1524
  13 H13      2.4145     1.3246     0.7802 H        1  AGAG  0.1493
  14 H14      1.6829     2.1521     2.1627 H        1  AGAG  0.1611
  15 H15      3.1656     1.1964     2.3777 H        1  AGAG  0.1809
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GG/GG
@MOLECULE
OH14R
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4884
   2 C2       0.0000     0.0000     1.5264 C.3      1  AGAG -0.3386
   3 C3       1.3731     0.0000     2.2275 C.3      1  AGAG  0.1837
   4 C4       2.5855     0.0000     1.3078 C.3      1  AGAG -0.5021
   5 O5       1.3832    -1.1828     3.0431 O.3      1  AGAG -0.7559
   6 H6       2.2205    -1.1849     3.5391 H        1  AGAG  0.4284
   7 H7       1.4382     0.8834     2.8805 H        1  AGAG  0.1443
   8 H8       0.4842     0.8899    -0.4103 H        1  AGAG  0.1540
   9 H9       0.5054    -0.8789    -0.4064 H        1  AGAG  0.1642
  10 H10     -1.0292    -0.0128    -0.3691 H        1  AGAG  0.1646
  11 H11     -0.5255    -0.8878     1.8891 H        1  AGAG  0.1999
  12 H12     -0.5767     0.8622     1.8770 H        1  AGAG  0.1583
  13 H13      2.5890    -0.8959     0.6840 H        1  AGAG  0.1767
  14 H14      2.6099     0.8827     0.6634 H        1  AGAG  0.1618
  15 H15      3.5036     0.0024     1.9051 H        1  AGAG  0.1491
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, CM/AG, APPROX TS
@MOLECULE
OH14S
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4860
   2 C2       0.0000     0.0000     1.5274 C.3      1  AGAG -0.3515
   3 C3       1.3765     0.0000     2.2409 C.3      1  AGAG  0.1783
   4 C4       2.5913     0.0000     1.3236 C.3      1  AGAG -0.5018
   5 O5       1.4714    -1.0902     3.1701 O.3      1  AGAG -0.7498
   6 H6       1.4701    -1.9073     2.6408 H        1  AGAG  0.4226
   7 H7       1.4387     0.8800     2.8876 H        1  AGAG  0.1730
   8 H8       0.4784     0.8942    -0.4071 H        1  AGAG  0.1605
   9 H9       0.5139    -0.8720    -0.4121 H        1  AGAG  0.1554
  10 H10     -1.0281    -0.0202    -0.3719 H        1  AGAG  0.1672
  11 H11     -0.5430    -0.8792     1.8904 H        1  AGAG  0.1733
  12 H12     -0.5777     0.8626     1.8765 H        1  AGAG  0.1679
  13 H13      2.6103    -0.8967     0.6959 H        1  AGAG  0.1470
  14 H14      2.6088     0.8725     0.6653 H        1  AGAG  0.1614
  15 H15      3.4958     0.0061     1.9353 H        1  AGAG  0.1826
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, CM/GG, APPROX TS
@MOLECULE
OH14T
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4824
   2 C2       0.0000     0.0000     1.5263 C.3      1  AGAG -0.3638
   3 C3       1.3946     0.0000     2.1377 C.3      1  AGAG  0.2007
   4 C4       1.3605    -0.1039     3.6516 C.3      1  AGAG -0.4755
   5 O5       2.1295     1.1845     1.7940 O.3      1  AGAG -0.7694
   6 H6       1.5651     1.7404     1.2341 H        1  AGAG  0.4405
   7 H7       1.9518    -0.8566     1.7303 H        1  AGAG  0.1495
   8 H8       0.4960     0.8831    -0.4128 H        1  AGAG  0.1501
   9 H9       0.5248    -0.8791    -0.3841 H        1  AGAG  0.1686
  10 H10     -1.0199    -0.0151    -0.3926 H        1  AGAG  0.1701
  11 H11     -0.5388    -0.8819     1.8903 H        1  AGAG  0.1692
  12 H12     -0.5419     0.8748     1.9108 H        1  AGAG  0.1576
  13 H13      0.7815     0.7246     4.0691 H        1  AGAG  0.1572
  14 H14      0.9105    -1.0486     3.9720 H        1  AGAG  0.1482
  15 H15      2.3757    -0.0464     4.0506 H        1  AGAG  0.1794
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GA/CM, APPROX TS
@MOLECULE
OH14U
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4899
   2 C2       0.0000     0.0000     1.5227 C.3      1  AGAG -0.2975
   3 C3       1.4029     0.0000     2.1110 C.3      1  AGAG  0.1490
   4 C4       1.3986    -0.0335     3.6287 C.3      1  AGAG -0.4705
   5 O5       2.0714     1.2030     1.6887 O.3      1  AGAG -0.7544
   6 H6       2.8598     0.9501     1.1850 H        1  AGAG  0.4383
   7 H7       1.9443    -0.8782     1.7285 H        1  AGAG  0.1378
   8 H8       0.5300     0.8775    -0.3744 H        1  AGAG  0.1791
   9 H9       0.4951    -0.8948    -0.3918 H        1  AGAG  0.1450
  10 H10     -1.0180     0.0178    -0.3979 H        1  AGAG  0.1620
  11 H11     -0.5456    -0.8711     1.9056 H        1  AGAG  0.1495
  12 H12     -0.5157     0.8920     1.8970 H        1  AGAG  0.1664
  13 H13      0.8893     0.8557     4.0093 H        1  AGAG  0.1711
  14 H14      0.8824    -0.9221     4.0042 H        1  AGAG  0.1508
  15 H15      2.4212    -0.0316     4.0136 H        1  AGAG  0.1632
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GA/MP, APPROX TS
@MOLECULE
OH14V
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4846
   2 C2       0.0000     0.0000     1.5231 C.3      1  AGAG -0.3003
   3 C3       1.4059     0.0000     2.1049 C.3      1  AGAG  0.1927
   4 C4       1.4049    -0.0085     3.6235 C.3      1  AGAG -0.5341
   5 O5       2.1160     1.1392     1.5923 O.3      1  AGAG -0.7667
   6 H6       2.3805     1.6895     2.3466 H        1  AGAG  0.4392
   7 H7       1.9358    -0.8927     1.7423 H        1  AGAG  0.1528
   8 H8       0.5329     0.8746    -0.3761 H        1  AGAG  0.1913
   9 H9       0.4974    -0.8941    -0.3885 H        1  AGAG  0.1514
  10 H10     -1.0194     0.0159    -0.3952 H        1  AGAG  0.1560
  11 H11     -0.5395    -0.8769     1.9033 H        1  AGAG  0.1466
  12 H12     -0.5218     0.8886     1.8992 H        1  AGAG  0.1514
  13 H13      0.8813     0.8757     4.0033 H        1  AGAG  0.1603
  14 H14      0.8967    -0.8949     4.0118 H        1  AGAG  0.1742
  15 H15      2.4278    -0.0061     4.0127 H        1  AGAG  0.1698
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, GA/PC, APPROX TS
@MOLECULE
OH14W
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4886
   2 C2       0.0000     0.0000     1.5249 C.3      1  AGAG -0.3352
   3 C3       1.4106     0.0000     2.1251 C.3      1  AGAG  0.1880
   4 C4       1.6763    -1.2147     3.0003 C.3      1  AGAG -0.5017
   5 O5       1.5250     1.2084     2.8902 O.3      1  AGAG -0.7551
   6 H6       2.4259     1.2338     3.2572 H        1  AGAG  0.4291
   7 H7       2.1495     0.0199     1.3080 H        1  AGAG  0.1459
   8 H8       0.5236     0.8795    -0.3849 H        1  AGAG  0.1652
   9 H9       0.5006    -0.8894    -0.3949 H        1  AGAG  0.1515
  10 H10     -1.0186     0.0129    -0.3974 H        1  AGAG  0.1626
  11 H11     -0.5650    -0.8634     1.8938 H        1  AGAG  0.1592
  12 H12     -0.5083     0.8931     1.8992 H        1  AGAG  0.1974
  13 H13      0.9633    -1.2283     3.8288 H        1  AGAG  0.1749
  14 H14      1.5693    -2.1407     2.4272 H        1  AGAG  0.1593
  15 H15      2.6897    -1.1911     3.4155 H        1  AGAG  0.1476
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, MP/AG, APPROX TS
@MOLECULE
OH14X
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4868
   2 C2       0.0000     0.0000     1.5253 C.3      1  AGAG -0.3414
   3 C3       1.4208     0.0000     2.1226 C.3      1  AGAG  0.1795
   4 C4       1.6856    -1.2167     2.9959 C.3      1  AGAG -0.4994
   5 O5       1.7006     1.2086     2.8412 O.3      1  AGAG -0.7494
   6 H6       1.1057     1.2185     3.6116 H        1  AGAG  0.4239
   7 H7       2.1524     0.0180     1.3077 H        1  AGAG  0.1740
   8 H8       0.5250     0.8793    -0.3830 H        1  AGAG  0.1698
   9 H9       0.5043    -0.8893    -0.3900 H        1  AGAG  0.1556
  10 H10     -1.0170     0.0105    -0.4016 H        1  AGAG  0.1626
  11 H11     -0.5675    -0.8639     1.8918 H        1  AGAG  0.1590
  12 H12     -0.5165     0.8952     1.8875 H        1  AGAG  0.1691
  13 H13      0.9820    -1.2383     3.8361 H        1  AGAG  0.1450
  14 H14      1.5560    -2.1433     2.4285 H        1  AGAG  0.1597
  15 H15      2.7018    -1.1851     3.3950 H        1  AGAG  0.1787
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, MP/GG, APPROX TS
@MOLECULE
OH14Y
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4554
   2 C2       0.0000     0.0000     1.5262 C.3      1  AGAG -0.3529
   3 C3       1.4015     0.0000     2.1726 C.3      1  AGAG  0.1949
   4 C4       1.6187     1.2228     3.0502 C.3      1  AGAG -0.5008
   5 O5       2.3778    -0.0351     1.1233 O.3      1  AGAG -0.7549
   6 H6       3.2503    -0.0578     1.5525 H        1  AGAG  0.4326
   7 H7       1.5122    -0.9043     2.7899 H        1  AGAG  0.1447
   8 H8       0.5115     0.8786    -0.3955 H        1  AGAG  0.1701
   9 H9       0.5063    -0.8814    -0.3950 H        1  AGAG  0.1735
  10 H10     -1.0298     0.0041    -0.3691 H        1  AGAG  0.1472
  11 H11     -0.5570    -0.8722     1.8844 H        1  AGAG  0.1598
  12 H12     -0.5549     0.8764     1.8804 H        1  AGAG  0.1604
  13 H13      1.5248     2.1267     2.4423 H        1  AGAG  0.1737
  14 H14      0.8808     1.2625     3.8571 H        1  AGAG  0.1602
  15 H15      2.6153     1.2137     3.5054 H        1  AGAG  0.1466
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, PC/AG, APPROX TS
@MOLECULE
OH14Z
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AGAG -0.4751
   2 C2       0.0000     0.0000     1.5257 C.3      1  AGAG -0.3564
   3 C3       1.4139     0.0000     2.1653 C.3      1  AGAG  0.1847
   4 C4       1.6376     1.2228     3.0414 C.3      1  AGAG -0.5017
   5 O5       2.4712    -0.1278     1.2070 O.3      1  AGAG -0.7482
   6 H6       2.4880     0.6958     0.6895 H        1  AGAG  0.4293
   7 H7       1.5290    -0.8987     2.7781 H        1  AGAG  0.1725
   8 H8       0.4567     0.9079    -0.4061 H        1  AGAG  0.1364
   9 H9       0.5507    -0.8555    -0.3928 H        1  AGAG  0.1862
  10 H10     -1.0255    -0.0409    -0.3769 H        1  AGAG  0.1601
  11 H11     -0.5494    -0.8803     1.8760 H        1  AGAG  0.1667
  12 H12     -0.5634     0.8695     1.8850 H        1  AGAG  0.1607
  13 H13      1.5421     2.1370     2.4432 H        1  AGAG  0.1444
  14 H14      0.8956     1.2717     3.8438 H        1  AGAG  0.1618
  15 H15      2.6364     1.1991     3.4830 H        1  AGAG  0.1785
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    3    5 1 
   5    5    6 1 
   6    3    7 1 
   7    8    1 1 
   8    9    1 1 
   9   10    1 1 
  10   11    2 1 
  11   12    2 1 
  12   13    4 1 
  13   14    4 1 
  14   15    4 1 
@SUBSTRUCTURE
   1  AGAG    1
@COMMENT
COMMENT SEC-BUTANOL, PC/GG, APPROX TS
@MOLECULE
OH15A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  ETHA -0.7503
   2 C2       0.0000     0.0000     1.4254 C.3      1  ETHA -0.0041
   3 C3       1.4495     0.0000     1.8513 C.3      1  ETHA -0.0041
   4 O4       1.4495    -0.0008     3.2767 O.3      1  ETHA -0.7503
   5 H5      -0.4951    -0.8893     1.8369 H        1  ETHA  0.1565
   6 H6      -0.4951     0.8893     1.8369 H        1  ETHA  0.1565
   7 H7       1.9447    -0.8890     1.4393 H        1  ETHA  0.1565
   8 H8       1.9445     0.8896     1.4402 H        1  ETHA  0.1565
   9 H9      -0.9246     0.0010    -0.2951 H        1  ETHA  0.4414
  10 H10      2.3741    -0.0004     3.5718 H        1  ETHA  0.4414
@BOND
   1    1    9 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   10 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT 1,2-ETHANDIOL (O-C, C-C, C-O all anti) 
@MOLECULE
OH15B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  ETHA -0.7524
   2 C2       0.0000     0.0000     1.4192 C.3      1  ETHA  0.0074
   3 C3       1.4159     0.0000     1.9466 C.3      1  ETHA -0.0289
   4 O4       2.0097     1.1965     1.4315 O.3      1  ETHA -0.7602
   5 H5      -0.5286    -0.9013     1.7395 H        1  ETHA  0.1663
   6 H6      -0.5314     0.8745     1.8204 H        1  ETHA  0.1558
   7 H7       1.4263    -0.0102     3.0452 H        1  ETHA  0.1496
   8 H8       1.9400    -0.8899     1.5769 H        1  ETHA  0.1590
   9 H9       0.6015     0.7259    -0.2458 H        1  ETHA  0.4569
  10 H10      2.9704     1.1402     1.5584 H        1  ETHA  0.4464
@BOND
   1    1    9 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   10 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT 1,2-ETHANEDIOL (O-C g-, C-C g, C-O a)
@MOLECULE
OH15C
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  ETHA -0.7482
   2 C2       0.0000     0.0000     1.4180 C.3      1  ETHA  0.0018
   3 C3       1.4234     0.0000     1.9377 C.3      1  ETHA -0.0407
   4 O4       2.1369     1.1125     1.3818 O.3      1  ETHA -0.7500
   5 H5      -0.5371    -0.8953     1.7437 H        1  ETHA  0.1690
   6 H6      -0.5366     0.8772     1.8167 H        1  ETHA  0.1300
   7 H7       1.4555     0.0080     3.0351 H        1  ETHA  0.1530
   8 H8       1.9476    -0.8867     1.5772 H        1  ETHA  0.1909
   9 H9       0.6998     0.6334    -0.2452 H        1  ETHA  0.4564
  10 H10      1.8125     1.9143     1.8269 H        1  ETHA  0.4379
@BOND
   1    1    9 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   10 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT 1,2-ETHANDIOL (O-C G-, C-C G, C-O G)
@MOLECULE
OH15D
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0000     0.0000     0.0000 O.3      1  ETHA -0.7496
   2 C2       0.0000     0.0000     1.4289 C.3      1  ETHA -0.0163
   3 C3       1.4222     0.0000     1.9527 C.3      1  ETHA -0.0162
   4 O4       2.1482    -1.1053     1.4114 O.3      1  ETHA -0.7496
   5 H5      -0.5394    -0.8720     1.8190 H        1  ETHA  0.1566
   6 H6      -0.5311     0.9029     1.7428 H        1  ETHA  0.1690
   7 H7       1.9110     0.9491     1.6999 H        1  ETHA  0.1566
   8 H8       1.4373    -0.1169     3.0399 H        1  ETHA  0.1690
   9 H9       0.1888    -0.9152    -0.2650 H        1  ETHA  0.4403
  10 H10      2.3879    -0.8472     0.5062 H        1  ETHA  0.4403
@BOND
   1    1    9 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   10 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT 1,2-ETHANEDIOL (O-C g, C-C g-, C-O g)
@MOLECULE
OR01A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  METE -0.1606
   2 O2       0.0000     0.0000     1.4147 O.3      1  METE -0.6122
   3 C3       1.3196     0.0000     1.9358 C.3      1  METE  0.0200
   4 C4       1.2194     0.0000     3.4445 C.3      1  METE -0.4862
   5 H5       0.5004     0.8916    -0.4027 H        1  METE  0.1419
   6 H6       0.5001    -0.8918    -0.4027 H        1  METE  0.1419
   7 H7      -1.0432     0.0002    -0.3172 H        1  METE  0.1767
   8 H8       1.8670     0.8868     1.5792 H        1  METE  0.1377
   9 H9       1.8670    -0.8869     1.5793 H        1  METE  0.1377
  10 H10      0.6797     0.8859     3.7845 H        1  METE  0.1742
  11 H11      0.6794    -0.8857     3.7844 H        1  METE  0.1743
  12 H12      2.2149    -0.0002     3.8966 H        1  METE  0.1543
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    3    4 1 
   7    3    8 1 
   8    3    9 1 
   9    4   10 1 
  10    4   11 1 
  11    4   12 1 
@SUBSTRUCTURE
   1  METE    1
@COMMENT
COMMENT ANTI-METHYL-ETHYL-ETHER
@MOLECULE
OR01B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  METE -0.1647
   2 O2       0.0000     0.0000     1.4158 O.3      1  METE -0.6134
   3 C3       1.3092     0.0000     1.9705 C.3      1  METE  0.0117
   4 C4       2.0152    -1.3408     1.8463 C.3      1  METE -0.5017
   5 H5       0.6018     0.8292    -0.3981 H        1  METE  0.1401
   6 H6       0.3765    -0.9398    -0.4216 H        1  METE  0.1451
   7 H7      -1.0374     0.1318    -0.3096 H        1  METE  0.1768
   8 H8       1.1698     0.2533     3.0247 H        1  METE  0.1715
   9 H9       1.9118     0.7984     1.5100 H        1  METE  0.1384
  10 H10      1.3922    -2.1279     2.2769 H        1  METE  0.1759
  11 H11      2.2260    -1.5965     0.8056 H        1  METE  0.1609
  12 H12      2.9680    -1.3172     2.3834 H        1  METE  0.1594
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    3    4 1 
   7    3    8 1 
   8    3    9 1 
   9    4   10 1 
  10    4   11 1 
  11    4   12 1 
@SUBSTRUCTURE
   1  METE    1
@COMMENT
COMMENT GAUCHE-METHYL-ETHYL-ETHER
@MOLECULE
OR02A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEOX -0.5007
   2 C2       0.0000     0.0000     1.3391 C.2      1  MEOX  0.2086
   3 O3       1.0700     0.0000     2.1806 O.3      1  MEOX -0.6026
   4 C4       2.3435     0.0026     1.5460 C.3      1  MEOX -0.1832
   5 H5      -0.9505    -0.0005    -0.5168 H        1  MEOX  0.1828
   6 H6       0.8962     0.0009    -0.6052 H        1  MEOX  0.1811
   7 H7      -0.9194    -0.0007     1.9164 H        1  MEOX  0.1976
   8 H8       2.4711    -0.8888     0.9230 H        1  MEOX  0.1647
   9 H9       2.4693     0.8969     0.9267 H        1  MEOX  0.1647
  10 H10      3.0771     0.0016     2.3504 H        1  MEOX  0.1869
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    4 1 
   8    9    4 1 
   9   10    4 1 
@SUBSTRUCTURE
   1  MEOX    1
@COMMENT
COMMENT CIS-METHYL VINYL ETHER
@MOLECULE
OR02B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  MEOX -0.4671
   2 C2       0.0000     0.0000     1.3342 C.2      1  MEOX  0.2027
   3 O3       1.1608     0.0000     2.0578 O.3      1  MEOX -0.6009
   4 C4       1.0062     0.4757     3.3909 C.3      1  MEOX -0.1797
   5 H5      -0.9355    -0.0610    -0.5398 H        1  MEOX  0.1771
   6 H6       0.9256     0.0426    -0.5604 H        1  MEOX  0.1904
   7 H7      -0.9189    -0.0407     1.9209 H        1  MEOX  0.1738
   8 H8       0.7575     1.5423     3.4067 H        1  MEOX  0.1617
   9 H9       0.2288    -0.0851     3.9231 H        1  MEOX  0.1540
  10 H10      1.9648     0.3190     3.8839 H        1  MEOX  0.1881
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    4 1 
   8    9    4 1 
   9   10    4 1 
@SUBSTRUCTURE
   1  MEOX    1
@COMMENT
COMMENT SKEW-METHYL VINYL ETHER
@MOLECULE
OR03A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR03 -0.4859
   2 C2       0.0000     0.0000     1.5124 C.3      1  OR03  0.0238
   3 O3       1.3521     0.0000     1.9444 O.3      1  OR03 -0.6274
   4 C4       1.4598     0.0004     3.3597 C.3      1  OR03  0.0238
   5 C5       2.9313     0.0005     3.7093 C.3      1  OR03 -0.4859
   6 H6       0.5159     0.8860    -0.3750 H        1  OR03  0.1735
   7 H7       0.5168    -0.8855    -0.3750 H        1  OR03  0.1735
   8 H8      -1.0232    -0.0005    -0.3856 H        1  OR03  0.1539
   9 H9      -0.5224    -0.8868     1.9041 H        1  OR03  0.1374
  10 H10     -0.5225     0.8868     1.9041 H        1  OR03  0.1374
  11 H11      0.9579    -0.8862     3.7777 H        1  OR03  0.1374
  12 H12      0.9580     0.8874     3.7772 H        1  OR03  0.1375
  13 H13      3.4155    -0.8852     3.2935 H        1  OR03  0.1736
  14 H14      3.4154     0.8863     3.2938 H        1  OR03  0.1734
  15 H15      3.0699     0.0003     4.7939 H        1  OR03  0.1539
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    2 1 
   9   10    2 1 
  10   11    4 1 
  11   12    4 1 
  12   13    5 1 
  13   14    5 1 
  14   15    5 1 
@SUBSTRUCTURE
   1  OR03    1
@COMMENT
COMMENT DIETHYL ETHER, ANTI, ANTI
@MOLECULE
OR03B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR03 -0.4838
   2 C2       0.0000     0.0000     1.5128 C.3      1  OR03  0.0180
   3 O3       1.3568     0.0000     1.9354 O.3      1  OR03 -0.6287
   4 C4       1.5139    -0.1649     3.3400 C.3      1  OR03  0.0155
   5 C5       1.1619     1.0831     4.1336 C.3      1  OR03 -0.5013
   6 H6       0.5173     0.8858    -0.3738 H        1  OR03  0.1736
   7 H7       0.5163    -0.8855    -0.3753 H        1  OR03  0.1728
   8 H8      -1.0232     0.0027    -0.3857 H        1  OR03  0.1528
   9 H9      -0.5135    -0.8923     1.9041 H        1  OR03  0.1361
  10 H10     -0.5344     0.8810     1.8946 H        1  OR03  0.1409
  11 H11      2.5696    -0.4125     3.4799 H        1  OR03  0.1706
  12 H12      0.9189    -1.0242     3.6857 H        1  OR03  0.1385
  13 H13      1.7345     1.9338     3.7575 H        1  OR03  0.1750
  14 H14      0.0989     1.3235     4.0642 H        1  OR03  0.1613
  15 H15      1.4040     0.9400     5.1910 H        1  OR03  0.1585
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    2 1 
   9   10    2 1 
  10   11    4 1 
  11   12    4 1 
  12   13    5 1 
  13   14    5 1 
  14   15    5 1 
@SUBSTRUCTURE
   1  OR03    1
@COMMENT
COMMENT DIETHYL ETHER, ANTI, GAUCHE
@MOLECULE
OR04A
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR04 -0.3435
   2 C2       0.0000     0.0000     1.5248 C.3      1  OR04  0.2033
   3 C3       1.4251     0.0000     2.0693 C.3      1  OR04 -0.3374
   4 C4       2.1925     1.2144     1.5441 C.3      1  OR04 -0.3228
   5 C5       2.1881     1.2491     0.0170 C.3      1  OR04 -0.3106
   6 C6       0.7615     1.2166    -0.5284 C.3      1  OR04 -0.3216
   7 H7      -1.0343    -0.0095    -0.3625 H        1  OR04  0.1767
   8 H8       0.4857    -0.9102    -0.3732 H        1  OR04  0.1525
   9 H11      1.9460    -0.9130     1.7556 H        1  OR04  0.1513
  10 H12      1.3899    -0.0045     3.1644 H        1  OR04  0.1772
  11 H13      3.2204     1.2046     1.9245 H        1  OR04  0.1666
  12 H14      1.7254     2.1314     1.9275 H        1  OR04  0.1559
  13 H15      2.7399     0.3797    -0.3652 H        1  OR04  0.1520
  14 H16      2.7139     2.1402    -0.3456 H        1  OR04  0.1647
  15 H17      0.7695     1.2093    -1.6244 H        1  OR04  0.1667
  16 H18      0.2374     2.1328    -0.2250 H        1  OR04  0.1562
  17 H20     -0.4882     0.9241     1.8625 H        1  OR04  0.1643
  18 O22     -0.8229    -1.0187     2.1008 O.3      1  OR04 -0.6461
  19 C23     -0.4904    -2.3526     1.7499 C.3      1  OR04 -0.1686
  20 H24     -0.6540    -2.5578     0.6856 H        1  OR04  0.1457
  21 H25      0.5440    -2.6101     2.0047 H        1  OR04  0.1426
  22 H26     -1.1602    -2.9857     2.3334 H        1  OR04  0.1752
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    1 1 
   9    2   18 1 
  10   17    2 1 
  11    9    3 1 
  12   10    3 1 
  13   11    4 1 
  14   12    4 1 
  15   13    5 1 
  16   14    5 1 
  17   15    6 1 
  18   16    6 1 
  19   18   19 1 
  20   20   19 1 
  21   21   19 1 
  22   22   19 1 
@SUBSTRUCTURE
   1  OR04    1
@COMMENT
COMMENT EQUATORIAL-METHOXYCYCLOHEXANE, CS
@MOLECULE
OR04B
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR04 -0.3147
   2 C2       0.0000     0.0000     1.5217 C.3      1  OR04  0.1586
   3 C3       1.4276     0.0000     2.0655 C.3      1  OR04 -0.3381
   4 C4       2.2149     1.1922     1.5283 C.3      1  OR04 -0.3106
   5 C5       2.2168     1.1975     0.0007 C.3      1  OR04 -0.3134
   6 C6       0.7935     1.1819    -0.5538 C.3      1  OR04 -0.3151
   7 H7      -1.0364     0.0277    -0.3527 H        1  OR04  0.1746
   8 H8       0.4412    -0.9430    -0.3494 H        1  OR04  0.1496
   9 H11      1.9109    -0.9364     1.7559 H        1  OR04  0.1561
  10 H12      1.4239    -0.0045     3.1613 H        1  OR04  0.1629
  11 H13      3.2417     1.1693     1.9119 H        1  OR04  0.1583
  12 H14      1.7556     2.1178     1.8936 H        1  OR04  0.1716
  13 H15      2.7562     0.3108    -0.3606 H        1  OR04  0.1450
  14 H16      2.7616     2.0712    -0.3760 H        1  OR04  0.1605
  15 H17      0.8124     1.1380    -1.6491 H        1  OR04  0.1569
  16 H18      0.2832     2.1105    -0.2779 H        1  OR04  0.1816
  17 H20     -0.5420    -0.8850     1.8981 H        1  OR04  0.1496
  18 O22     -0.7179     1.1753     1.9058 O.3      1  OR04 -0.6341
  19 C23     -1.0283     1.2238     3.2875 C.3      1  OR04 -0.1610
  20 H24     -1.5091     0.2932     3.6193 H        1  OR04  0.1404
  21 H25     -0.1446     1.4047     3.9111 H        1  OR04  0.1458
  22 H26     -1.7257     2.0526     3.4181 H        1  OR04  0.1756
@BOND
   1    2    1 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    1 1 
   9    2   18 1 
  10    2   17 1 
  11    9    3 1 
  12   10    3 1 
  13   11    4 1 
  14   12    4 1 
  15   13    5 1 
  16   14    5 1 
  17   15    6 1 
  18   16    6 1 
  19   18   19 1 
  20   20   19 1 
  21   21   19 1 
  22   22   19 1 
@SUBSTRUCTURE
   1  OR04    1
@COMMENT
COMMENT AXIAL-METHOXYCYCLOHEXANE, C1
@MOLECULE
OR04C
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR04 -0.3364
   2 C2       0.0000     0.0000     1.5251 C.3      1  OR04  0.1966
   3 C3       1.4193     0.0000     2.0665 C.3      1  OR04 -0.3186
   4 C4       2.2258     1.1771     1.5210 C.3      1  OR04 -0.3255
   5 C5       2.2276     1.1811    -0.0060 C.3      1  OR04 -0.3092
   6 C6       0.8008     1.1812    -0.5493 C.3      1  OR04 -0.3230
   7 H7      -1.0241     0.0262    -0.3882 H        1  OR04  0.1626
   8 H8       0.4471    -0.9460    -0.3313 H        1  OR04  0.1665
   9 H11      1.8891    -0.9469     1.7721 H        1  OR04  0.1662
  10 H12      1.3833     0.0135     3.1609 H        1  OR04  0.1748
  11 H13      3.2509     1.1404     1.9067 H        1  OR04  0.1664
  12 H14      1.7892     2.1175     1.8835 H        1  OR04  0.1515
  13 H15      2.7519     0.2872    -0.3691 H        1  OR04  0.1546
  14 H16      2.7805     2.0482    -0.3858 H        1  OR04  0.1629
  15 H17      0.8062     1.1534    -1.6450 H        1  OR04  0.1665
  16 H18      0.3064     2.1196    -0.2637 H        1  OR04  0.1522
  17 H20     -0.5240     0.9050     1.8845 H        1  OR04  0.1351
  18 O22     -0.6369    -1.1531     2.0712 O.3      1  OR04 -0.6408
  19 C23     -2.0481    -1.1323     1.9468 C.3      1  OR04 -0.1629
  20 H24     -2.4707    -0.2081     2.3647 H        1  OR04  0.1397
  21 H25     -2.3813    -1.2314     0.9069 H        1  OR04  0.1449
  22 H26     -2.4203    -1.9846     2.5170 H        1  OR04  0.1759
@BOND
   1    2    1 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    1 1 
   9    2   18 1 
  10    2   17 1 
  11    9    3 1 
  12   10    3 1 
  13   11    4 1 
  14   12    4 1 
  15   13    5 1 
  16   14    5 1 
  17   15    6 1 
  18   16    6 1 
  19   18   19 1 
  20   20   19 1 
  21   21   19 1 
  22   22   19 1 
@SUBSTRUCTURE
   1  OR04    1
@COMMENT
COMMENT EQUATORIAL-METHOXYCYCLOHEXANE, C1
@MOLECULE
OR05A
   10    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OXET  0.0260
   2 C2       0.0000     0.0000     1.5327 C.3      1  OXET -0.4193
   3 C3       1.5247     0.0000     1.3775 C.3      1  OXET  0.0260
   4 O4       1.4197     0.2954    -0.0387 O.3      1  OXET -0.6441
   5 H5      -0.5883     0.7689    -0.5094 H        1  OXET  0.1673
   6 H6      -0.2180    -0.9783    -0.4465 H        1  OXET  0.1579
   7 H7      -0.4534    -0.8564     2.0347 H        1  OXET  0.1773
   8 H8      -0.3884     0.9247     1.9624 H        1  OXET  0.1838
   9 H9       1.9914    -0.9779     1.5498 H        1  OXET  0.1579
  10 H10      2.0905     0.7695     1.9111 H        1  OXET  0.1673
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    3 1 
   8    3   10 1 
   9    3    9 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  OXET    1
@COMMENT
COMMENT OXETANE, C2
@MOLECULE
OR05T
   10    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OXET  0.0368
   2 C2       0.0000     0.0000     1.5344 C.3      1  OXET -0.4352
   3 C3       1.5280     0.0000     1.3943 C.3      1  OXET  0.0367
   4 O4       1.4486     0.0000    -0.0532 O.3      1  OXET -0.6491
   5 H5      -0.4208     0.8922    -0.4763 H        1  OXET  0.1615
   6 H6      -0.4207    -0.8922    -0.4764 H        1  OXET  0.1615
   7 H7      -0.4256    -0.8897     2.0011 H        1  OXET  0.1824
   8 H8      -0.4259     0.8896     2.0008 H        1  OXET  0.1824
   9 H9       2.0409    -0.8921     1.7699 H        1  OXET  0.1615
  10 H10      2.0406     0.8923     1.7701 H        1  OXET  0.1615
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    3 1 
   8    3   10 1 
   9    3    9 1 
  10    3    4 1 
@SUBSTRUCTURE
   1  OXET    1
@COMMENT
COMMENT OXETANE, PLANAR
@MOLECULE
OR07A
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  THYD -0.3663
   2 C2       0.0000     0.0000     1.5258 C.3      1  THYD -0.3730
   3 C3       1.4951     0.0000     1.8261 C.3      1  THYD  0.0343
   4 O4       2.1224     0.7102     0.7469 O.3      1  THYD -0.6537
   5 C5       1.1596     0.9423    -0.2904 C.3      1  THYD  0.0321
   6 H6      -0.9430     0.3344    -0.4406 H        1  THYD  0.1743
   7 H7       0.2225    -1.0026    -0.3791 H        1  THYD  0.1719
   8 H8      -0.5209    -0.8536     1.9674 H        1  THYD  0.1758
   9 H9      -0.4649     0.9171     1.9016 H        1  THYD  0.1714
  10 H10      1.8915    -1.0235     1.8592 H        1  THYD  0.1516
  11 H11      1.7497     0.4984     2.7667 H        1  THYD  0.1652
  12 H12      1.6456     0.7607    -1.2534 H        1  THYD  0.1676
  13 H13      0.8299     1.9905    -0.2605 H        1  THYD  0.1486
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4    5 1 
  12    5   13 1 
  13    5   12 1 
@SUBSTRUCTURE
   1  THYD    1
@COMMENT
COMMENT TETRAHYDROFURAN, C2
@MOLECULE
OR07T
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  THYD -0.3762
   2 C2       0.0000     0.0000     1.5388 C.3      1  THYD -0.3762
   3 C3       1.4801     0.0000     1.9510 C.3      1  THYD  0.0350
   4 O4       2.2803     0.0000     0.7698 O.3      1  THYD -0.6509
   5 C5       1.4808     0.0000    -0.4117 C.3      1  THYD  0.0350
   6 H6      -0.5152     0.8787    -0.3948 H        1  THYD  0.1768
   7 H7      -0.5151    -0.8788    -0.3948 H        1  THYD  0.1768
   8 H8      -0.5152    -0.8787     1.9336 H        1  THYD  0.1768
   9 H9      -0.5153     0.8787     1.9336 H        1  THYD  0.1768
  10 H10      1.7370    -0.8855     2.5438 H        1  THYD  0.1565
  11 H11      1.7370     0.8855     2.5437 H        1  THYD  0.1565
  12 H12      1.7378    -0.8857    -1.0046 H        1  THYD  0.1565
  13 H13      1.7378     0.8857    -1.0046 H        1  THYD  0.1565
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3   11 1 
   9    3   10 1 
  10    3    4 1 
  11    4    5 1 
  12    5   13 1 
  13    5   12 1 
@SUBSTRUCTURE
   1  THYD    1
@COMMENT
COMMENT TETRAHYDROFURAN, RING PLANAR
@MOLECULE
OR11A
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  DIOX -0.0372
   2 C2       0.0000     0.0000     1.5151 C.3      1  DIOX -0.0099
   3 O3       1.3982     0.0000     1.8118 O.3      1  DIOX -0.6503
   4 C4       2.0484    -0.6337     0.7141 C.3      1  DIOX  0.3151
   5 O5       1.0752    -0.8973    -0.2804 O.3      1  DIOX -0.6373
   6 H6       0.2070     1.0032    -0.3966 H        1  DIOX  0.1658
   7 H7      -0.9024    -0.4039    -0.4612 H        1  DIOX  0.1847
   8 H8      -0.4861    -0.9017     1.9087 H        1  DIOX  0.1661
   9 H9      -0.4421     0.8880     1.9711 H        1  DIOX  0.1779
  10 H10      2.4879    -1.5920     1.0103 H        1  DIOX  0.1672
  11 H11      2.8265     0.0485     0.3467 H        1  DIOX  0.1579
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    5 1 
@SUBSTRUCTURE
   1  DIOX    1
@COMMENT
COMMENT DIOXOLANE, C2
@MOLECULE
OR11T
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  DIOX -0.0166
   2 C2       0.0000     0.0000     1.5349 C.3      1  DIOX -0.0165
   3 O3       1.3719     0.0000     1.9197 O.3      1  DIOX -0.6484
   4 C4       2.1899     0.0000     0.7669 C.3      1  DIOX  0.3307
   5 O5       1.3717     0.0000    -0.3858 O.3      1  DIOX -0.6483
   6 H6      -0.4871     0.8893    -0.4125 H        1  DIOX  0.1717
   7 H7      -0.4871    -0.8889    -0.4130 H        1  DIOX  0.1717
   8 H8      -0.4872    -0.8887     1.9482 H        1  DIOX  0.1717
   9 H9      -0.4870     0.8891     1.9478 H        1  DIOX  0.1717
  10 H10      2.8203    -0.8984     0.7668 H        1  DIOX  0.1561
  11 H11      2.8210     0.8980     0.7669 H        1  DIOX  0.1561
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    2    9 1 
   6    2    8 1 
   7    2    3 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    5 1 
@SUBSTRUCTURE
   1  DIOX    1
@COMMENT
COMMENT DIOXOLANE, RING PLANAR
@MOLECULE
OR13A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR13 -0.4765
   2 C2       0.0000     0.0000     1.5158 C.3      1  OR13  0.1727
   3 O3       1.3755     0.0000     1.9001 O.3      1  OR13 -0.6268
   4 C4       1.5857     0.3345     3.2599 C.3      1  OR13 -0.1615
   5 C5      -0.7437    -1.1996     2.0855 C.3      1  OR13 -0.4943
   6 H6      -0.4701     0.9282     1.8824 H        1  OR13  0.1382
   7 H7       2.6638     0.4399     3.3885 H        1  OR13  0.1761
   8 H8       1.0988     1.2858     3.5164 H        1  OR13  0.1399
   9 H9       1.2239    -0.4404     3.9463 H        1  OR13  0.1445
  10 H10     -1.0214     0.0310    -0.3893 H        1  OR13  0.1518
  11 H11      0.5499     0.8648    -0.3767 H        1  OR13  0.1749
  12 H12      0.4883    -0.9067    -0.3666 H        1  OR13  0.1693
  13 H13     -0.7646    -1.1876     3.1778 H        1  OR13  0.1623
  14 H14     -1.7791    -1.2110     1.7325 H        1  OR13  0.1585
  15 H15     -0.2517    -2.1196     1.7583 H        1  OR13  0.1708
@BOND
   1    1    2 1 
   2    1   10 1 
   3    1   11 1 
   4    1   12 1 
   5    2    3 1 
   6    2    5 1 
   7    2    6 1 
   8    3    4 1 
   9    4    7 1 
  10    4    8 1 
  11    4    9 1 
  12    5   13 1 
  13    5   14 1 
  14    5   15 1 
@SUBSTRUCTURE
   1  OR13    1
@COMMENT
COMMENT METHYL ISOPROPYL ETHER, H-C-O-CH3 GAUCHE
@MOLECULE
OR13B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  OR13 -0.5033
   2 C2       0.0000     0.0000     1.5229 C.3      1  OR13  0.1801
   3 O3       1.3250     0.0000     2.0679 O.3      1  OR13 -0.6311
   4 C4       2.1051    -1.1490     1.7823 C.3      1  OR13 -0.1685
   5 C5      -0.8656    -1.1099     2.1044 C.3      1  OR13 -0.5033
   6 H6      -0.3958     0.9614     1.8672 H        1  OR13  0.1698
   7 H7       3.0672    -0.9801     2.2674 H        1  OR13  0.1758
   8 H8       1.6655    -2.0672     2.1892 H        1  OR13  0.1442
   9 H9       2.2752    -1.2847     0.7077 H        1  OR13  0.1442
  10 H10     -1.0062     0.2094    -0.3747 H        1  OR13  0.1616
  11 H11      0.6781     0.7702    -0.3755 H        1  OR13  0.1782
  12 H12      0.3088    -0.9672    -0.4052 H        1  OR13  0.1564
  13 H13     -0.7903    -1.1125     3.1946 H        1  OR13  0.1782
  14 H14     -1.9123    -0.9523     1.8283 H        1  OR13  0.1615
  15 H15     -0.5694    -2.0933     1.7299 H        1  OR13  0.1564
@BOND
   1    1   12 1 
   2    1   11 1 
   3    1   10 1 
   4    1    2 1 
   5    2    6 1 
   6    2    5 1 
   7    2    3 1 
   8    3    4 1 
   9    4    9 1 
  10    4    8 1 
  11    4    7 1 
  12    5   15 1 
  13    5   14 1 
  14    5   13 1 
@SUBSTRUCTURE
   1  OR13    1
@COMMENT
COMMENT METHYL ISOPROPYL ETHER, H-C-O-CH3 ANTI
@MOLECULE
OR14A
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  MEOP -0.1873
   2 O2       0.0000     0.0000     1.4219 O.3      1  MEOP -0.6607
   3 H3       1.0197     0.0000    -0.3999 H        1  MEOP  0.1631
   4 H4      -0.5050    -0.9203    -0.2907 H        1  MEOP  0.1916
   5 H5      -0.5478     0.8600    -0.4000 H        1  MEOP  0.1632
   6 C6       0.5885     1.0725     2.0396 C.2      1  MEOP  0.4322
   7 C7       0.5686     1.0362     3.4391 C.2      1  MEOP -0.2512
   8 C8       1.1803     2.1504     1.3761 C.2      1  MEOP -0.2864
   9 C9       1.1371     2.0717     4.1697 C.2      1  MEOP -0.1846
  10 H10      0.1014     0.1846     3.9254 H        1  MEOP  0.2165
  11 C11      1.7487     3.1850     2.1253 C.2      1  MEOP -0.1837
  12 H12      1.2081     2.2015     0.2933 H        1  MEOP  0.2072
  13 C13      1.7321     3.1548     3.5162 C.2      1  MEOP -0.2239
  14 H14      1.1166     2.0331     5.2559 H        1  MEOP  0.2039
  15 H15      2.2091     4.0211     1.6045 H        1  MEOP  0.2020
  16 H16      2.1773     3.9642     4.0879 H        1  MEOP  0.1980
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    6 1 
   6    6    8 2 
   7    6    7 1 
   8    7   10 1 
   9    7    9 2 
  10    8   12 1 
  11    8   11 1 
  12    9   14 1 
  13    9   13 1 
  14   11   15 1 
  15   11   13 2 
  16   13   16 1 
@SUBSTRUCTURE
   1  MEOP    1
@COMMENT
COMMENT METHYL PHENYL ETHER
@MOLECULE
OR14J
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  MEOP -0.1680
   2 O2       0.0000     0.0000     1.4287 O.3      1  MEOP -0.6672
   3 H3       1.0228     0.0000    -0.3936 H        1  MEOP  0.1567
   4 H4      -0.5113    -0.9128    -0.3064 H        1  MEOP  0.1797
   5 H5      -0.5344     0.8723    -0.3932 H        1  MEOP  0.1568
   6 C6       0.6276     1.1210     1.9459 C.2      1  MEOP  0.3838
   7 C7       1.9981     1.0879     2.2039 C.2      1  MEOP -0.2383
   8 C8      -0.1236     2.2609     2.2319 C.2      1  MEOP -0.2382
   9 C9       2.6179     2.2046     2.7632 C.2      1  MEOP -0.1949
  10 H10      2.5548     0.1797     1.9885 H        1  MEOP  0.2130
  11 C11      0.5038     3.3734     2.7915 C.2      1  MEOP -0.1949
  12 H12     -1.1926     2.2518     2.0363 H        1  MEOP  0.2132
  13 C13      1.8749     3.3505     3.0509 C.2      1  MEOP -0.2118
  14 H14      3.6843     2.1799     2.9733 H        1  MEOP  0.2046
  15 H15     -0.0798     4.2608     3.0234 H        1  MEOP  0.2046
  16 H16      2.3605     4.2184     3.4888 H        1  MEOP  0.2009
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    6 1 
   6    6    8 2 
   7    6    7 1 
   8    7   10 1 
   9    7    9 2 
  10    8   12 1 
  11    8   11 1 
  12    9   14 1 
  13    9   13 1 
  14   11   15 1 
  15   11   13 2 
  16   13   16 1 
@SUBSTRUCTURE
   1  MEOP    1
@COMMENT
COMMENT METHYL PHENYL ETHER, C-O-C-C = 90
@MOLECULE
RA02A
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4731
   2 C2       0.0000     0.0000     1.5244 C.3      1  ETHA -0.4731
   3 H3       1.0190     0.0000    -0.3951 H        1  ETHA  0.1577
   4 H4      -0.5093    -0.8826    -0.3952 H        1  ETHA  0.1577
   5 H5      -0.5095     0.8824    -0.3952 H        1  ETHA  0.1577
   6 H6       0.5089    -0.8828     1.9196 H        1  ETHA  0.1577
   7 H7       0.5101     0.8821     1.9196 H        1  ETHA  0.1577
   8 H8      -1.0189     0.0007     1.9196 H        1  ETHA  0.1577
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    6 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANE
@MOLECULE
RA02T
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  ETHA -0.4873
   2 C2       0.0000     0.0000     1.5373 C.3      1  ETHA -0.4873
   3 H3       1.0145     0.0000    -0.4038 H        1  ETHA  0.1624
   4 H4      -0.5072    -0.8786    -0.4038 H        1  ETHA  0.1624
   5 H5      -0.5072     0.8786    -0.4038 H        1  ETHA  0.1624
   6 H6       1.0145     0.0000     1.9410 H        1  ETHA  0.1624
   7 H7      -0.5072     0.8786     1.9410 H        1  ETHA  0.1624
   8 H8      -0.5072    -0.8786     1.9410 H        1  ETHA  0.1624
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    6 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT ETHANE, ECLIPSED
@MOLECULE
RA04A
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  BUTA -0.4763
   2 C2       0.0000     0.0000     1.5247 C.3      1  BUTA -0.2973
   3 C3       1.4054     0.0000     2.1171 C.3      1  BUTA -0.2973
   4 C4       1.4054     0.0022     3.6419 C.3      1  BUTA -0.4763
   5 H5       0.5140     0.8839    -0.3894 H        1  BUTA  0.1552
   6 H6       0.5149    -0.8834    -0.3894 H        1  BUTA  0.1552
   7 H7      -1.0173    -0.0005    -0.4014 H        1  BUTA  0.1603
   8 H8      -0.5450    -0.8776     1.8937 H        1  BUTA  0.1514
   9 H9      -0.5450     0.8776     1.8937 H        1  BUTA  0.1514
  10 H10      1.9509     0.8767     1.7469 H        1  BUTA  0.1514
  11 H11      1.9499    -0.8784     1.7494 H        1  BUTA  0.1514
  12 H12      0.8917     0.8869     4.0300 H        1  BUTA  0.1552
  13 H13      0.8902    -0.8804     4.0325 H        1  BUTA  0.1552
  14 H14      2.4227     0.0019     4.0433 H        1  BUTA  0.1603
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
  13   14    4 1 
@SUBSTRUCTURE
   1  BUTA    1
@COMMENT
COMMENT ANTI-BUTANE
@MOLECULE
RA04B
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  BUTA -0.4810
   2 C2       0.0000     0.0000     1.5258 C.3      1  BUTA -0.3001
   3 C3       1.3984     0.0000     2.1430 C.3      1  BUTA -0.3001
   4 C4       2.2126    -1.2503     1.8240 C.3      1  BUTA -0.4810
   5 H5      -1.0183     0.0711    -0.3921 H        1  BUTA  0.1606
   6 H6       0.4457    -0.9117    -0.4048 H        1  BUTA  0.1597
   7 H7       0.5679     0.8517    -0.3873 H        1  BUTA  0.1542
   8 H8      -0.5535    -0.8733     1.8927 H        1  BUTA  0.1508
   9 H9      -0.5448     0.8815     1.8834 H        1  BUTA  0.1558
  10 H10      1.3053     0.0982     3.2308 H        1  BUTA  0.1558
  11 H11      1.9416     0.8891     1.7995 H        1  BUTA  0.1508
  12 H12      1.6772    -2.1518     2.1379 H        1  BUTA  0.1542
  13 H13      2.4177    -1.3379     0.7544 H        1  BUTA  0.1597
  14 H14      3.1747    -1.2350     2.3437 H        1  BUTA  0.1606
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
  13   14    4 1 
@SUBSTRUCTURE
   1  BUTA    1
@COMMENT
COMMENT GAUCHE-BUTANE
@MOLECULE
RA04T
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  BUTA -0.4805
   2 C2       0.0000     0.0000     1.5278 C.3      1  BUTA -0.3088
   3 C3       1.3892     0.0000     2.2178 C.3      1  BUTA -0.3088
   4 C4       2.6065     0.0000     1.2947 C.3      1  BUTA -0.4805
   5 H5      -1.0280    -0.0001    -0.3735 H        1  BUTA  0.1597
   6 H6       0.4978    -0.8834    -0.4070 H        1  BUTA  0.1575
   7 H7       0.4977     0.8835    -0.4069 H        1  BUTA  0.1574
   8 H8      -0.5689    -0.8718     1.8678 H        1  BUTA  0.1573
   9 H9      -0.5692     0.8715     1.8680 H        1  BUTA  0.1574
  10 H10      1.4620    -0.8715     2.8769 H        1  BUTA  0.1574
  11 H11      1.4619     0.8718     2.8765 H        1  BUTA  0.1573
  12 H12      2.6302    -0.8835     0.6523 H        1  BUTA  0.1574
  13 H13      2.6301     0.8834     0.6521 H        1  BUTA  0.1575
  14 H14      3.5252     0.0001     1.8882 H        1  BUTA  0.1597
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
  12   13    4 1 
  13   14    4 1 
@SUBSTRUCTURE
   1  BUTA    1
@COMMENT
COMMENT CIS-BUTANE, C-C-C-C = 0 DEG
@MOLECULE
RA06A
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CYCB -0.3228
   2 C2       0.0000     0.0000     1.5434 C.3      1  CYCB -0.3228
   3 C3       1.5425     0.0000     1.4871 C.3      1  CYCB -0.3228
   4 C4       1.4340     0.5685     0.0563 C.3      1  CYCB -0.3228
   5 H5      -0.7691     0.5770    -0.5210 H        1  CYCB  0.1614
   6 H6      -0.0011    -1.0217    -0.3917 H        1  CYCB  0.1614
   7 H7      -0.5021    -0.8200     2.0643 H        1  CYCB  0.1614
   8 H8      -0.3779     0.9492     1.9352 H        1  CYCB  0.1614
   9 H9       2.0911     0.5770     2.2369 H        1  CYCB  0.1614
  10 H10      1.9340    -1.0216     1.4741 H        1  CYCB  0.1614
  11 H11      1.4216     1.6625     0.0693 H        1  CYCB  0.1614
  12 H12      2.1568     0.2341    -0.6932 H        1  CYCB  0.1614
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    3 1 
   8    3   10 1 
   9    3    9 1 
  10    3    4 1 
  11    4   12 1 
  12    4   11 1 
@SUBSTRUCTURE
   1  CYCB    1
@COMMENT
COMMENT CYCLOBUTANE
@MOLECULE
RA06T
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CYCB -0.3289
   2 C2       0.0000     0.0000     1.5483 C.3      1  CYCB -0.3289
   3 C3       1.5483     0.0000     1.5483 C.3      1  CYCB -0.3289
   4 C4       1.5483     0.0000     0.0000 C.3      1  CYCB -0.3289
   5 H5      -0.4554     0.8833    -0.4554 H        1  CYCB  0.1644
   6 H6      -0.4554    -0.8833    -0.4554 H        1  CYCB  0.1644
   7 H7      -0.4554    -0.8833     2.0037 H        1  CYCB  0.1644
   8 H8      -0.4554     0.8833     2.0037 H        1  CYCB  0.1644
   9 H9       2.0037     0.8833     2.0037 H        1  CYCB  0.1644
  10 H10      2.0037    -0.8833     2.0037 H        1  CYCB  0.1644
  11 H11      2.0037     0.8833    -0.4554 H        1  CYCB  0.1644
  12 H12      2.0037    -0.8833    -0.4554 H        1  CYCB  0.1644
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2    8 1 
   6    2    7 1 
   7    2    3 1 
   8    3   10 1 
   9    3    9 1 
  10    3    4 1 
  11    4   12 1 
  12    4   11 1 
@SUBSTRUCTURE
   1  CYCB    1
@COMMENT
COMMENT CYCLOBUTANE, RING PLANAR
@MOLECULE
RA07A
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HCCY -0.3243
   2 C2       0.0000     0.0000     1.5453 C.3      1  HCCY -0.3223
   3 C3       1.4802     0.0000     1.9352 C.3      1  HCCY -0.3162
   4 C4       2.1081    -0.8938     0.8677 C.3      1  HCCY -0.3168
   5 C5       1.4288    -0.4213    -0.4232 C.3      1  HCCY -0.3238
   6 H6      -0.2425     0.9921    -0.3924 H        1  HCCY  0.1624
   7 H7      -0.7558    -0.6856    -0.3941 H        1  HCCY  0.1631
   8 H8      -0.4692    -0.9160     1.9210 H        1  HCCY  0.1577
   9 H9      -0.5563     0.8421     1.9677 H        1  HCCY  0.1642
  10 H10      1.6551    -0.3489     2.9578 H        1  HCCY  0.1621
  11 H11      1.8925     1.0133     1.8553 H        1  HCCY  0.1535
  12 H12      1.8495    -1.9400     1.0712 H        1  HCCY  0.1541
  13 H13      3.1997    -0.8267     0.8247 H        1  HCCY  0.1626
  14 H14      1.4277    -1.1868    -1.2048 H        1  HCCY  0.1644
  15 H15      1.9719     0.4415    -0.8231 H        1  HCCY  0.1592
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    1 1 
   6    6    1 1 
   7    7    1 1 
   8    8    2 1 
   9    9    2 1 
  10   10    3 1 
  11   11    3 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
@SUBSTRUCTURE
   1  HCCY    1
@COMMENT
COMMENT CYCLOPENTANE, HALF-CHAIR (C2)
@MOLECULE
RA07T
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  HCCY -0.3260
   2 C2       0.0000     0.0000     1.5438 C.3      1  HCCY -0.3261
   3 C3       1.4681     0.0000     2.0209 C.3      1  HCCY -0.3260
   4 C4       2.3750     0.0000     0.7723 C.3      1  HCCY -0.3260
   5 C5       1.4679     0.0000    -0.4769 C.3      1  HCCY -0.3261
   6 H6      -0.5308     0.8751    -0.3857 H        1  HCCY  0.1630
   7 H7      -0.5308    -0.8751    -0.3857 H        1  HCCY  0.1630
   8 H8      -0.5309    -0.8753     1.9294 H        1  HCCY  0.1630
   9 H9      -0.5309     0.8753     1.9294 H        1  HCCY  0.1630
  10 H10      1.6710    -0.8748     2.6454 H        1  HCCY  0.1630
  11 H11      1.6710     0.8748     2.6454 H        1  HCCY  0.1630
  12 H12      3.0312    -0.8752     0.7724 H        1  HCCY  0.1630
  13 H13      3.0312     0.8752     0.7724 H        1  HCCY  0.1630
  14 H14      1.6709    -0.8750    -1.1013 H        1  HCCY  0.1630
  15 H15      1.6709     0.8750    -1.1013 H        1  HCCY  0.1630
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    1 1 
   6    6    1 1 
   7    7    1 1 
   8    8    2 1 
   9    9    2 1 
  10   10    3 1 
  11   11    3 1 
  12   12    4 1 
  13   13    4 1 
  14   14    5 1 
  15   15    5 1 
@SUBSTRUCTURE
   1  HCCY    1
@COMMENT
COMMENT CYCLOPENTANE, RING PLANAR
@MOLECULE
RA08A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CYHE -0.3096
   2 C2       0.0000     0.0000     1.5277 C.3      1  CYHE -0.3096
   3 C3       1.4247     0.0000     2.0788 C.3      1  CYHE -0.3096
   4 C4       2.2285    -1.1766     1.5280 C.3      1  CYHE -0.3096
   5 C5       2.2287    -1.1765     0.0003 C.3      1  CYHE -0.3096
   6 C6       0.8038    -1.1765    -0.5508 C.3      1  CYHE -0.3096
   7 H7       0.4434     0.9384    -0.3596 H        1  CYHE  0.1497
   8 H8      -1.0275    -0.0283    -0.3815 H        1  CYHE  0.1599
   9 H9      -0.5247    -0.8955     1.8874 H        1  CYHE  0.1497
  10 H10     -0.5564     0.8644     1.9089 H        1  CYHE  0.1599
  11 H11      1.4097    -0.0281     3.1747 H        1  CYHE  0.1599
  12 H12      1.9202     0.9384     1.7948 H        1  CYHE  0.1497
  13 H13      1.7848    -2.1149     1.8876 H        1  CYHE  0.1497
  14 H14      3.2560    -1.1485     1.9095 H        1  CYHE  0.1599
  15 H15      2.7851    -2.0408    -0.3812 H        1  CYHE  0.1599
  16 H16      2.7533    -0.2809    -0.3591 H        1  CYHE  0.1497
  17 H17      0.3085    -2.1149    -0.2669 H        1  CYHE  0.1497
  18 H18      0.8188    -1.1484    -1.6467 H        1  CYHE  0.1599
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    1 1 
   9    9    2 1 
  10   10    2 1 
  11   11    3 1 
  12   12    3 1 
  13   13    4 1 
  14   14    4 1 
  15   15    5 1 
  16   16    5 1 
  17   17    6 1 
  18   18    6 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT CYCLOHEXANE -- CHAIR
@MOLECULE
RA08B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  CYHE -0.3054
   2 C2       0.0000     0.0000     1.5385 C.3      1  CYHE -0.3215
   3 C3       1.4303     0.0000     2.0693 C.3      1  CYHE -0.3215
   4 C4       2.1376     1.3156     1.7007 C.3      1  CYHE -0.3054
   5 C5       1.6279     1.8822     0.3642 C.3      1  CYHE -0.3215
   6 C6       1.2170     0.7488    -0.5705 C.3      1  CYHE -0.3214
   7 H7      -0.0021    -1.0315    -0.3709 H        1  CYHE  0.1571
   8 H8      -0.9242     0.4619    -0.3660 H        1  CYHE  0.1571
   9 H9      -0.5161     0.8916     1.9151 H        1  CYHE  0.1548
  10 H10     -0.5609    -0.8612     1.9175 H        1  CYHE  0.1623
  11 H11      1.4478    -0.1485     3.1545 H        1  CYHE  0.1622
  12 H12      1.9683    -0.8514     1.6348 H        1  CYHE  0.1549
  13 H13      1.9825     2.0551     2.4947 H        1  CYHE  0.1571
  14 H14      3.2189     1.1460     1.6432 H        1  CYHE  0.1571
  15 H15      0.7596     2.5299     0.5366 H        1  CYHE  0.1548
  16 H16      2.3947     2.5144    -0.0964 H        1  CYHE  0.1623
  17 H17      0.9929     1.1270    -1.5739 H        1  CYHE  0.1623
  18 H18      2.0633     0.0605    -0.6844 H        1  CYHE  0.1549
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    7    1 1 
   8    8    1 1 
   9    9    2 1 
  10   10    2 1 
  11   11    3 1 
  12   12    3 1 
  13   13    4 1 
  14   14    4 1 
  15   15    5 1 
  16   16    5 1 
  17   17    6 1 
  18   18    6 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT CYCLOHEXANE -- TWIST-BOAT (C2)
@MOLECULE
RA10A
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXMC -0.1538
   2 C2       0.0000     0.0000     1.5287 C.3      1  AXMC -0.3027
   3 C3       1.4162     0.0000     2.1007 C.3      1  AXMC -0.3106
   4 C4       2.2250    -1.1795     1.5659 C.3      1  AXMC -0.3094
   5 C5       2.2399    -1.1831     0.0392 C.3      1  AXMC -0.3106
   6 C6       0.8204    -1.1784    -0.5246 C.3      1  AXMC -0.3027
   7 C7      -1.4182    -0.0156    -0.5576 C.3      1  AXMC -0.4699
   8 H8       0.4935     0.9258    -0.3342 H        1  AXMC  0.1497
   9 H9      -0.5331    -0.8958     1.8794 H        1  AXMC  0.1471
  10 H10     -0.5629     0.8652     1.9017 H        1  AXMC  0.1581
  11 H11      1.3837    -0.0241     3.1964 H        1  AXMC  0.1603
  12 H12      1.9176     0.9367     1.8220 H        1  AXMC  0.1503
  13 H13      1.7763    -2.1159     1.9240 H        1  AXMC  0.1499
  14 H14      3.2484    -1.1506     1.9583 H        1  AXMC  0.1602
  15 H15      2.7951    -2.0511    -0.3358 H        1  AXMC  0.1603
  16 H16      2.7726    -0.2914    -0.3181 H        1  AXMC  0.1503
  17 H17      0.3140    -2.1125    -0.2405 H        1  AXMC  0.1471
  18 H18      0.8449    -1.1570    -1.6216 H        1  AXMC  0.1581
  19 H19     -1.9417    -0.9254    -0.2446 H        1  AXMC  0.1526
  20 H20     -1.9943     0.8437    -0.2001 H        1  AXMC  0.1577
  21 H21     -1.4142     0.0103    -1.6520 H        1  AXMC  0.1577
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    1    7 1 
   8    8    1 1 
   9    9    2 1 
  10   10    2 1 
  11   11    3 1 
  12   12    3 1 
  13   13    4 1 
  14   14    4 1 
  15   15    5 1 
  16   16    5 1 
  17   17    6 1 
  18   18    6 1 
  19   19    7 1 
  20   20    7 1 
  21   21    7 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT EQUATORIAL-METHYLCYCLOHEXANE
@MOLECULE
RA10B
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  AXMC -0.1570
   2 C2       0.0000     0.0000     1.5335 C.3      1  AXMC -0.3086
   3 C3       1.4108     0.0000     2.1222 C.3      1  AXMC -0.3144
   4 C4       2.2260    -1.1752     1.5864 C.3      1  AXMC -0.3087
   5 C5       2.2631    -1.1702     0.0596 C.3      1  AXMC -0.3144
   6 C6       0.8491    -1.1659    -0.5212 C.3      1  AXMC -0.3086
   7 C7       0.4500     1.3421    -0.5757 C.3      1  AXMC -0.4784
   8 H8      -1.0340    -0.1634    -0.3345 H        1  AXMC  0.1584
   9 H9      -0.5245    -0.8988     1.8863 H        1  AXMC  0.1527
  10 H10     -0.5700     0.8606     1.9061 H        1  AXMC  0.1575
  11 H11      1.3561    -0.0439     3.2164 H        1  AXMC  0.1604
  12 H12      1.9220     0.9392     1.8773 H        1  AXMC  0.1539
  13 H13      1.7696    -2.1136     1.9302 H        1  AXMC  0.1490
  14 H14      3.2436    -1.1528     1.9944 H        1  AXMC  0.1596
  15 H15      2.8127    -2.0444    -0.3094 H        1  AXMC  0.1604
  16 H16      2.8168    -0.2895    -0.2882 H        1  AXMC  0.1539
  17 H17      0.3575    -2.1100    -0.2483 H        1  AXMC  0.1527
  18 H18      0.8859    -1.1386    -1.6176 H        1  AXMC  0.1575
  19 H19      1.4752     1.5924    -0.2929 H        1  AXMC  0.1584
  20 H20      0.4021     1.3282    -1.6693 H        1  AXMC  0.1578
  21 H21     -0.1980     2.1502    -0.2213 H        1  AXMC  0.1578
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    5    6 1 
   6    6    1 1 
   7    1    7 1 
   8    8    1 1 
   9    9    2 1 
  10   10    2 1 
  11   11    3 1 
  12   12    3 1 
  13   13    4 1 
  14   14    4 1 
  15   15    5 1 
  16   16    5 1 
  17   17    6 1 
  18   18    6 1 
  19   19    7 1 
  20   20    7 1 
  21   21    7 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT AXIAL-METHYLCYCLOHEXANE
@MOLECULE
RA12A
   20    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  DIME -0.4829
   2 C2       0.0000     0.0000     1.5281 C.3      1  DIME -0.1441
   3 C3       1.4114     0.0000     2.1463 C.3      1  DIME -0.1441
   4 C4       2.1535    -1.3076     1.8733 C.3      1  DIME -0.4762
   5 C5       2.2686     1.1902     1.7177 C.3      1  DIME -0.4829
   6 C6      -0.8528     1.1541     2.0536 C.3      1  DIME -0.4762
   7 H7      -1.0226    -0.0977    -0.3771 H        1  DIME  0.1591
   8 H8       0.4066     0.9357    -0.3947 H        1  DIME  0.1573
   9 H9       0.5844    -0.8260    -0.4136 H        1  DIME  0.1621
  10 H10     -0.4778    -0.9334     1.8590 H        1  DIME  0.1530
  11 H11      1.2677     0.0704     3.2341 H        1  DIME  0.1530
  12 H12      2.3927    -1.4163     0.8115 H        1  DIME  0.1554
  13 H13      3.0970    -1.3389     2.4270 H        1  DIME  0.1590
  14 H14      1.5561    -2.1732     2.1767 H        1  DIME  0.1573
  15 H15      2.5030     1.1436     0.6502 H        1  DIME  0.1573
  16 H16      1.7778     2.1464     1.9167 H        1  DIME  0.1621
  17 H17      3.2179     1.1866     2.2621 H        1  DIME  0.1591
  18 H18     -0.4747     2.1198     1.7059 H        1  DIME  0.1554
  19 H19     -1.8858     1.0610     1.7043 H        1  DIME  0.1590
  20 H20     -0.8674     1.1697     3.1480 H        1  DIME  0.1573
@BOND
   1    1    9 1 
   2    1    8 1 
   3    1    7 1 
   4    1    2 1 
   5    2   10 1 
   6    2    6 1 
   7    2    3 1 
   8    3   11 1 
   9    3    5 1 
  10    3    4 1 
  11    4   14 1 
  12    4   13 1 
  13    4   12 1 
  14    5   17 1 
  15    5   16 1 
  16    5   15 1 
  17    6   20 1 
  18    6   19 1 
  19    6   18 1 
@SUBSTRUCTURE
   1  DIME    1
@COMMENT
COMMENT 2,3-DIMETHYLBUTANE
@MOLECULE
RA12B
   20    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  DIME -0.4800
   2 C2       0.0000     0.0000     1.5289 C.3      1  DIME -0.1389
   3 C3       1.4256     0.0000     2.1067 C.3      1  DIME -0.1390
   4 C4       1.4258     0.0095     3.6364 C.3      1  DIME -0.4803
   5 C5       2.2482    -1.1889     1.6099 C.3      1  DIME -0.4800
   6 C6      -0.8250     1.1844     2.0327 C.3      1  DIME -0.4802
   7 H7      -1.0230     0.0630    -0.3835 H        1  DIME  0.1587
   8 H8       0.5528     0.8658    -0.3819 H        1  DIME  0.1521
   9 H9       0.4521    -0.9018    -0.4177 H        1  DIME  0.1645
  10 H10     -0.4882    -0.9259     1.8702 H        1  DIME  0.1484
  11 H11      1.9155     0.9231     1.7603 H        1  DIME  0.1484
  12 H12      0.8671    -0.8502     4.0236 H        1  DIME  0.1521
  13 H13      2.4484    -0.0582     4.0203 H        1  DIME  0.1586
  14 H14      0.9800     0.9172     4.0482 H        1  DIME  0.1646
  15 H15      1.7482    -2.1310     1.8618 H        1  DIME  0.1521
  16 H16      2.4041    -1.1662     0.5294 H        1  DIME  0.1645
  17 H17      3.2341    -1.1983     2.0846 H        1  DIME  0.1587
  18 H18     -0.3250     2.1289     1.7897 H        1  DIME  0.1521
  19 H19     -1.8096     1.1967     1.5552 H        1  DIME  0.1587
  20 H20     -0.9842     1.1530     3.1124 H        1  DIME  0.1646
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    6 1 
   7    2   10 1 
   8    3    4 1 
   9    3    5 1 
  10    3   11 1 
  11    4   12 1 
  12    4   13 1 
  13    4   14 1 
  14    5   15 1 
  15    5   16 1 
  16    5   17 1 
  17    6   18 1 
  18    6   19 1 
  19    6   20 1 
@SUBSTRUCTURE
   1  DIME    1
@COMMENT
COMMENT 2,3-DIMETHYLBUTANE, H-C2-C3-H ANTI
@MOLECULE
RA14A
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -2.6546    -1.3596    -0.2878 C.3      1  C8 -0.3068
   2 C2      -2.5933     0.0612     0.2821 C.3      1  C8 -0.3069
   3 C3      -1.5437     1.0212    -0.2871 C.3      1  C8 -0.3069
   4 C4      -0.1246     0.9598     0.2869 C.3      1  C8 -0.3069
   5 C5       0.8377    -0.0883    -0.2811 C.3      1  C8 -0.3068
   6 C6       0.7742    -1.5089     0.2889 C.3      1  C8 -0.3069
   7 C7      -0.2732    -2.4690    -0.2842 C.3      1  C8 -0.3069
   8 C8      -1.6946    -2.4075     0.2842 C.3      1  C8 -0.3069
   9 H1      -3.6719    -1.7297    -0.1073 H        1  C8  0.1560
  10 H2      -2.5431    -1.3199    -1.3806 H        1  C8  0.1508
  11 H3      -3.5738     0.5187     0.0987 H        1  C8  0.1560
  12 H4      -2.4888     0.0121     1.3752 H        1  C8  0.1508
  13 H5      -1.5010     0.9097    -1.3798 H        1  C8  0.1508
  14 H6      -1.9144     2.0385    -0.1077 H        1  C8  0.1560
  15 H7       0.3330     1.9409     0.1064 H        1  C8  0.1560
  16 H8      -0.1768     0.8536     1.3797 H        1  C8  0.1508
  17 H9       0.7305    -0.1282    -1.3743 H        1  C8  0.1508
  18 H10      1.8543     0.2820    -0.0966 H        1  C8  0.1560
  19 H11      1.7554    -1.9664     0.1095 H        1  C8  0.1560
  20 H12      0.6654    -1.4596     1.3816 H        1  C8  0.1508
  21 H13     -0.3116    -2.3577    -1.3771 H        1  C8  0.1508
  22 H14      0.0968    -3.4863    -0.1031 H        1  C8  0.1560
  23 H15     -2.1514    -3.3886     0.1021 H        1  C8  0.1560
  24 H16     -1.6466    -2.3011     1.3772 H        1  C8  0.1508
@BOND
   1    1   10 1 
   2    1    9 1 
   3    1    8 1 
   4    1    2 1 
   5    2   12 1 
   6    2   11 1 
   7    2    3 1 
   8    3   14 1 
   9    3   13 1 
  10    3    4 1 
  11    4   16 1 
  12    4   15 1 
  13    4    5 1 
  14    5   18 1 
  15    5   17 1 
  16    5    6 1 
  17    6   20 1 
  18    6   19 1 
  19    6    7 1 
  20    7   22 1 
  21    7   21 1 
  22    7    8 1 
  23    8   24 1 
  24    8   23 1 
@SUBSTRUCTURE
   1  C8    1
@COMMENT
COMMENT Cyclooctane, "crown" conformation (D4d)
@MOLECULE
RA14B
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -2.7273    -1.3229     0.0051 C.3      1  C8 -0.3018
   2 C2      -2.3158    -0.0384    -0.7131 C.3      1  C8 -0.3186
   3 C3      -1.6263     1.0369     0.1256 C.3      1  C8 -0.3018
   4 C4      -0.2516     0.6871     0.7131 C.3      1  C8 -0.3187
   5 C5       0.7125    -0.0156    -0.2596 C.3      1  C8 -0.3158
   6 C6       0.8271    -1.5363    -0.0945 C.3      1  C8 -0.3037
   7 C7      -0.4030    -2.4065    -0.3818 C.3      1  C8 -0.3158
   8 C8      -1.5984    -2.1997     0.5656 C.3      1  C8 -0.3187
   9 H1      -3.4261    -1.0759     0.8158 H        1  C8  0.1518
  10 H2      -3.2983    -1.9281    -0.7118 H        1  C8  0.1533
  11 H3      -3.2228     0.4068    -1.1427 H        1  C8  0.1578
  12 H4      -1.6831    -0.2897    -1.5718 H        1  C8  0.1559
  13 H5      -2.2963     1.3456     0.9395 H        1  C8  0.1518
  14 H6      -1.5028     1.9203    -0.5152 H        1  C8  0.1533
  15 H7      -0.3644     0.0779     1.6153 H        1  C8  0.1584
  16 H8       0.2018     1.6263     1.0533 H        1  C8  0.1604
  17 H9       0.4486     0.2288    -1.2968 H        1  C8  0.1560
  18 H10      1.7203     0.3912    -0.1107 H        1  C8  0.1597
  19 H11      1.1546    -1.7416     0.9344 H        1  C8  0.1487
  20 H12      1.6421    -1.8833    -0.7438 H        1  C8  0.1535
  21 H13     -0.0716    -3.4495    -0.3069 H        1  C8  0.1597
  22 H14     -0.7191    -2.2740    -1.4246 H        1  C8  0.1560
  23 H15     -2.0383    -3.1750     0.8080 H        1  C8  0.1604
  24 H16     -1.2404    -1.7997     1.5194 H        1  C8  0.1584
@BOND
   1    1   10 1 
   2    1    9 1 
   3    1    8 1 
   4    1    2 1 
   5    2   12 1 
   6    2   11 1 
   7    2    3 1 
   8    3   14 1 
   9    3   13 1 
  10    3    4 1 
  11    4   16 1 
  12    4   15 1 
  13    4    5 1 
  14    5   18 1 
  15    5   17 1 
  16    5    6 1 
  17    6   20 1 
  18    6   19 1 
  19    6    7 1 
  20    7   22 1 
  21    7   21 1 
  22    7    8 1 
  23    8   24 1 
  24    8   23 1 
@SUBSTRUCTURE
   1  C8    1
@COMMENT
COMMENT Cyclooctane, "Boat-chair" (Cs)
@MOLECULE
RA14C
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -2.7604    -1.4146    -0.1939 C.3      1  C8 -0.3021
   2 C2      -2.5442    -0.0447     0.4606 C.3      1  C8 -0.3162
   3 C3      -1.5642     0.9122    -0.2351 C.3      1  C8 -0.3123
   4 C4      -0.0826     0.8461     0.1862 C.3      1  C8 -0.3123
   5 C5       0.8014    -0.2140    -0.4883 C.3      1  C8 -0.3162
   6 C6       0.8871    -1.5841     0.1950 C.3      1  C8 -0.3021
   7 C7      -0.4486    -2.2313     0.5727 C.3      1  C8 -0.3214
   8 C8      -1.4926    -2.1935    -0.5566 C.3      1  C8 -0.3214
   9 H1      -3.3614    -1.2799    -1.1028 H        1  C8  0.1517
  10 H2      -3.3725    -2.0201     0.4878 H        1  C8  0.1526
  11 H3      -3.5270     0.4407     0.5123 H        1  C8  0.1593
  12 H4      -2.2303    -0.1676     1.5043 H        1  C8  0.1551
  13 H5      -1.9043     1.9330    -0.0209 H        1  C8  0.1586
  14 H6      -1.6368     0.7995    -1.3260 H        1  C8  0.1531
  15 H7       0.3527     1.8252    -0.0491 H        1  C8  0.1586
  16 H8      -0.0199     0.7499     1.2792 H        1  C8  0.1531
  17 H9       0.4762    -0.3284    -1.5295 H        1  C8  0.1551
  18 H10      1.8258     0.1746    -0.5492 H        1  C8  0.1593
  19 H11      1.4991    -1.4881     1.1015 H        1  C8  0.1517
  20 H12      1.4382    -2.2592    -0.4732 H        1  C8  0.1526
  21 H13     -0.8454    -1.7306     1.4615 H        1  C8  0.1596
  22 H14     -0.2567    -3.2651     0.8830 H        1  C8  0.1619
  23 H15     -1.7821    -3.2107    -0.8453 H        1  C8  0.1619
  24 H16     -1.0509    -1.7514    -1.4553 H        1  C8  0.1596
@BOND
   1    1   10 1 
   2    1    9 1 
   3    1    8 1 
   4    1    2 1 
   5    2   12 1 
   6    2   11 1 
   7    2    3 1 
   8    3   14 1 
   9    3   13 1 
  10    3    4 1 
  11    4   16 1 
  12    4   15 1 
  13    4    5 1 
  14    5   18 1 
  15    5   17 1 
  16    5    6 1 
  17    6   20 1 
  18    6   19 1 
  19    6    7 1 
  20    7   22 1 
  21    7   21 1 
  22    7    8 1 
  23    8   24 1 
  24    8   23 1 
@SUBSTRUCTURE
   1  C8    1
@COMMENT
COMMENT Cyclooctane, "Twist-boat-chair" (C2)
@MOLECULE
RA14D
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -2.3393    -1.2701    -0.7426 C.3      1  C8 -0.3203
   2 C2      -2.5164     0.1594    -0.1984 C.3      1  C8 -0.3036
   3 C3      -1.4532     0.6966     0.7667 C.3      1  C8 -0.3203
   4 C4      -0.0262     0.8822     0.2190 C.3      1  C8 -0.3036
   5 C5       0.5067    -0.1656    -0.7652 C.3      1  C8 -0.3203
   6 C6       0.6945    -1.6012    -0.2409 C.3      1  C8 -0.3036
   7 C7      -0.3489    -2.1494     0.7395 C.3      1  C8 -0.3203
   8 C8      -1.7868    -2.3289     0.2187 C.3      1  C8 -0.3036
   9 H1      -3.3258    -1.6164    -1.0790 H        1  C8  0.1582
  10 H2      -1.7207    -1.2658    -1.6430 H        1  C8  0.1585
  11 H3      -2.6200     0.8466    -1.0493 H        1  C8  0.1525
  12 H4      -3.4746     0.2022     0.3359 H        1  C8  0.1547
  13 H5      -1.7979     1.6776     1.1202 H        1  C8  0.1582
  14 H6      -1.4449     0.0639     1.6572 H        1  C8  0.1585
  15 H7       0.0144     1.8487    -0.3002 H        1  C8  0.1547
  16 H8       0.6649     0.9723     1.0684 H        1  C8  0.1525
  17 H9      -0.1301    -0.1599    -1.6529 H        1  C8  0.1585
  18 H10      1.4861     0.1846    -1.1175 H        1  C8  0.1582
  19 H11      0.7808    -2.2787    -1.1014 H        1  C8  0.1525
  20 H12      1.6634    -1.6500     0.2733 H        1  C8  0.1547
  21 H13      0.0027    -3.1343     1.0747 H        1  C8  0.1582
  22 H14     -0.3392    -1.5267     1.6370 H        1  C8  0.1585
  23 H15     -1.8380    -3.2896    -0.3105 H        1  C8  0.1547
  24 H16     -2.4605    -2.4287     1.0808 H        1  C8  0.1525
@BOND
   1    1   10 1 
   2    1    9 1 
   3    1    8 1 
   4    1    2 1 
   5    2   12 1 
   6    2   11 1 
   7    2    3 1 
   8    3   14 1 
   9    3   13 1 
  10    3    4 1 
  11    4   16 1 
  12    4   15 1 
  13    4    5 1 
  14    5   18 1 
  15    5   17 1 
  16    5    6 1 
  17    6   20 1 
  18    6   19 1 
  19    6    7 1 
  20    7   22 1 
  21    7   21 1 
  22    7    8 1 
  23    8   24 1 
  24    8   23 1 
@SUBSTRUCTURE
   1  C8    1
@COMMENT
COMMENT Cyclooctane (S4)
@MOLECULE
RA15A
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  RA15 -0.3204
   2 C2       0.0000     0.0000     1.5447 C.3      1  RA15 -0.1468
   3 C3       1.3187     0.0000     2.2893 C.3      1  RA15 -0.4714
   4 C4      -0.8368    -1.2969     1.4812 C.3      1  RA15 -0.3205
   5 C5      -1.2543    -0.8963     0.0512 C.3      1  RA15 -0.3274
   6 H6       0.8638    -0.5559    -0.3816 H        1  RA15  0.1571
   7 H7      -0.0598     0.9598    -0.5220 H        1  RA15  0.1607
   8 H8      -0.6380     0.8187     1.9011 H        1  RA15  0.1603
   9 H9       1.8599     0.9398     2.1388 H        1  RA15  0.1577
  10 H10      1.1675    -0.1338     3.3654 H        1  RA15  0.1577
  11 H11      1.9558    -0.8166     1.9342 H        1  RA15  0.1515
  12 H12     -1.6164    -1.4524     2.2329 H        1  RA15  0.1607
  13 H13     -0.1805    -2.1743     1.4668 H        1  RA15  0.1571
  14 H14     -1.3599    -1.6849    -0.6989 H        1  RA15  0.1619
  15 H15     -2.1687    -0.2957     0.0605 H        1  RA15  0.1617
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 1 
   7    2    8 1 
   8    3    9 1 
   9    3   10 1 
  10    3   11 1 
  11    4    5 1 
  12    4   12 1 
  13    4   13 1 
  14    5   14 1 
  15    5   15 1 
@SUBSTRUCTURE
   1  RA15    1
@COMMENT
COMMENT METHYLCYCLOBUTANE - EQUATORIAL
@MOLECULE
RA15B
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  RA15 -0.3221
   2 C2       0.0000     0.0000     1.5479 C.3      1  RA15 -0.1586
   3 C3       1.3957     0.0000     2.1492 C.3      1  RA15 -0.4733
   4 C4      -0.6427     1.4073     1.4915 C.3      1  RA15 -0.3221
   5 C5      -0.1458     1.5371     0.0353 C.3      1  RA15 -0.3287
   6 H6      -0.8985    -0.4776    -0.4028 H        1  RA15  0.1635
   7 H7       0.8760    -0.4236    -0.5022 H        1  RA15  0.1591
   8 H8      -0.6061    -0.7799     2.0225 H        1  RA15  0.1602
   9 H9       1.3584     0.1937     3.2259 H        1  RA15  0.1586
  10 H10      1.8889    -0.9649     1.9942 H        1  RA15  0.1586
  11 H11      2.0213     0.7730     1.6915 H        1  RA15  0.1551
  12 H12     -0.2979     2.1467     2.2218 H        1  RA15  0.1591
  13 H13     -1.7349     1.3535     1.5379 H        1  RA15  0.1635
  14 H14     -0.8172     2.0016    -0.6920 H        1  RA15  0.1628
  15 H15      0.8230     2.0404    -0.0218 H        1  RA15  0.1641
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 1 
   7    2    8 1 
   8    3    9 1 
   9    3   10 1 
  10    3   11 1 
  11    4    5 1 
  12    4   12 1 
  13    4   13 1 
  14    5   14 1 
  15    5   15 1 
@SUBSTRUCTURE
   1  RA15    1
@COMMENT
COMMENT METHYLCYCLOBUTANE - AXIAL
@MOLECULE
RA15J
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  RA15 -0.3322
   2 C2       0.0000     0.0000     1.5506 C.3      1  RA15 -0.1475
   3 C3       1.3681     0.0000     2.2061 C.3      1  RA15 -0.4701
   4 C4      -0.7396    -1.3628     1.5438 C.3      1  RA15 -0.3322
   5 C5      -0.7381    -1.3600    -0.0037 C.3      1  RA15 -0.3291
   6 H6       1.0014    -0.0233    -0.4420 H        1  RA15  0.1622
   7 H7      -0.5511     0.8244    -0.4611 H        1  RA15  0.1646
   8 H8      -0.6084     0.8079     1.9722 H        1  RA15  0.1633
   9 H9       1.8892     0.9478     2.0363 H        1  RA15  0.1571
  10 H10      1.2900    -0.1565     3.2868 H        1  RA15  0.1571
  11 H11      1.9883    -0.8031     1.7940 H        1  RA15  0.1507
  12 H12     -1.7319    -1.3512     2.0034 H        1  RA15  0.1646
  13 H13     -0.1681    -2.1782     1.9990 H        1  RA15  0.1622
  14 H14     -0.1829    -2.1818    -0.4631 H        1  RA15  0.1646
  15 H15     -1.7324    -1.3339    -0.4570 H        1  RA15  0.1649
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 1 
   7    2    8 1 
   8    3    9 1 
   9    3   10 1 
  10    3   11 1 
  11    4    5 1 
  12    4   12 1 
  13    4   13 1 
  14    5   14 1 
  15    5   15 1 
@SUBSTRUCTURE
   1  RA15    1
@COMMENT
COMMENT METHYLCYCLOBUTANE - RING PLANAR
@MOLECULE
RA16A
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.3695    -2.4703    -0.2790 C.3      1  C9_D -0.3059
   2 C2      -1.5225    -1.5289    -0.6576 C.3      1  C9_D -0.3174
   3 C3      -2.0241    -0.5607     0.4419 C.3      1  C9_D -0.3174
   4 C4      -1.9310     0.9418     0.1377 C.3      1  C9_D -0.3059
   5 C5      -0.5746     1.6097     0.3886 C.3      1  C9_D -0.3157
   6 C6       0.5644     1.2305    -0.5806 C.3      1  C9_D -0.3167
   7 C7       1.7459     0.5399     0.1021 C.3      1  C9_D -0.3115
   8 C8       1.4167    -0.8309     0.6947 C.3      1  C9_D -0.3167
   9 C9       1.0463    -1.8898    -0.3645 C.3      1  C9_D -0.3157
  10 H1      -0.5420    -2.8685     0.7303 H        1  C9_D  0.1513
  11 H2      -0.4088    -3.3356    -0.9537 H        1  C9_D  0.1531
  12 H3      -2.3672    -2.1588    -0.9610 H        1  C9_D  0.1610
  13 H4      -1.2447    -0.9707    -1.5595 H        1  C9_D  0.1570
  14 H5      -3.0801    -0.7868     0.6319 H        1  C9_D  0.1610
  15 H6      -1.5138    -0.7640     1.3908 H        1  C9_D  0.1570
  16 H7      -2.2418     1.1223    -0.9005 H        1  C9_D  0.1513
  17 H8      -2.6695     1.4567     0.7660 H        1  C9_D  0.1531
  18 H9      -0.2703     1.3949     1.4218 H        1  C9_D  0.1553
  19 H10     -0.7275     2.6950     0.3497 H        1  C9_D  0.1595
  20 H11      0.1830     0.5939    -1.3851 H        1  C9_D  0.1610
  21 H12      0.9364     2.1352    -1.0760 H        1  C9_D  0.1609
  22 H13      2.5658     0.4215    -0.6189 H        1  C9_D  0.1523
  23 H14      2.1256     1.1985     0.8948 H        1  C9_D  0.1523
  24 H15      0.6109    -0.7290     1.4283 H        1  C9_D  0.1610
  25 H16      2.2878    -1.1758     1.2643 H        1  C9_D  0.1609
  26 H17      1.1883    -1.4741    -1.3711 H        1  C9_D  0.1553
  27 H18      1.7521    -2.7261    -0.2926 H        1  C9_D  0.1595
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   10 1 
   4    1   11 1 
   5    2    3 1 
   6    2   12 1 
   7    2   13 1 
   8    3    4 1 
   9    3   14 1 
  10    3   15 1 
  11    4    5 1 
  12    4   16 1 
  13    4   17 1 
  14    5    6 1 
  15    5   18 1 
  16    5   19 1 
  17    6    7 1 
  18    6   20 1 
  19    6   21 1 
  20    7    8 1 
  21    7   22 1 
  22    7   23 1 
  23    8    9 1 
  24    8   24 1 
  25    8   25 1 
  26    9   26 1 
  27    9   27 1 
@SUBSTRUCTURE
   1  C9_D    1
@COMMENT
COMMENT Cyclononane, [144] (C2)
@MOLECULE
RA16B
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.4037    -2.5011    -0.0923 C.3      1  C9_D -0.3063
   2 C2      -1.5123    -1.5922     0.4562 C.3      1  C9_D -0.3191
   3 C3      -2.0059    -0.5184    -0.5332 C.3      1  C9_D -0.3191
   4 C4      -1.9797     0.9140     0.0175 C.3      1  C9_D -0.3063
   5 C5      -0.6174     1.4034     0.5282 C.3      1  C9_D -0.3191
   6 C6       0.5191     1.3264    -0.5101 C.3      1  C9_D -0.3191
   7 C7       1.7672     0.5717    -0.0320 C.3      1  C9_D -0.3063
   8 C8       1.5300    -0.8684     0.4434 C.3      1  C9_D -0.3191
   9 C9       0.8541    -1.7816    -0.5982 C.3      1  C9_D -0.3191
  10 H1      -0.1139    -3.2108     0.6942 H        1  C9_D  0.1521
  11 H2      -0.8140    -3.1045    -0.9133 H        1  C9_D  0.1521
  12 H3      -2.3512    -2.2290     0.7612 H        1  C9_D  0.1618
  13 H4      -1.1643    -1.1172     1.3792 H        1  C9_D  0.1583
  14 H5      -1.4159    -0.5607    -1.4544 H        1  C9_D  0.1583
  15 H6      -3.0339    -0.7430    -0.8416 H        1  C9_D  0.1618
  16 H7      -2.3291     1.5962    -0.7692 H        1  C9_D  0.1521
  17 H8      -2.7074     0.9923     0.8363 H        1  C9_D  0.1521
  18 H9      -0.7370     2.4381     0.8709 H        1  C9_D  0.1618
  19 H10     -0.3439     0.8360     1.4235 H        1  C9_D  0.1583
  20 H11      0.1512     0.8655    -1.4324 H        1  C9_D  0.1583
  21 H12      0.8264     2.3385    -0.7991 H        1  C9_D  0.1618
  22 H13      2.5010     0.5588    -0.8491 H        1  C9_D  0.1521
  23 H14      2.2311     1.1371     0.7873 H        1  C9_D  0.1521
  24 H15      2.4986    -1.2918     0.7348 H        1  C9_D  0.1618
  25 H16      0.9378    -0.8505     1.3639 H        1  C9_D  0.1583
  26 H17      0.6027    -1.2040    -1.4935 H        1  C9_D  0.1583
  27 H18      1.5648    -2.5436    -0.9399 H        1  C9_D  0.1618
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   10 1 
   4    1   11 1 
   5    2    3 1 
   6    2   12 1 
   7    2   13 1 
   8    3    4 1 
   9    3   14 1 
  10    3   15 1 
  11    4    5 1 
  12    4   16 1 
  13    4   17 1 
  14    5    6 1 
  15    5   18 1 
  16    5   19 1 
  17    6    7 1 
  18    6   20 1 
  19    6   21 1 
  20    7    8 1 
  21    7   22 1 
  22    7   23 1 
  23    8    9 1 
  24    8   24 1 
  25    8   25 1 
  26    9   26 1 
  27    9   27 1 
@SUBSTRUCTURE
   1  C9_D    1
@COMMENT
COMMENT Cyclononane, [333] (D3)
@MOLECULE
RA16C
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.4568    -2.0913     0.6795 C.3      1  C9_D -0.3138
   2 C2      -1.7645    -1.7169    -0.0317 C.3      1  C9_D -0.3037
   3 C3      -1.8403    -0.3867    -0.7842 C.3      1  C9_D -0.3141
   4 C4      -1.8235     0.8874     0.0653 C.3      1  C9_D -0.3023
   5 C5      -0.5517     1.2273     0.8478 C.3      1  C9_D -0.3141
   6 C6       0.6902     1.5766     0.0251 C.3      1  C9_D -0.3037
   7 C7       1.3716     0.4703    -0.7922 C.3      1  C9_D -0.3138
   8 C8       1.7447    -0.8127    -0.0258 C.3      1  C9_D -0.3150
   9 C9       0.8237    -2.0393    -0.1750 C.3      1  C9_D -0.3150
  10 H1      -0.5889    -3.1209     1.0360 H        1  C9_D  0.1587
  11 H2      -0.3179    -1.4946     1.5855 H        1  C9_D  0.1586
  12 H3      -1.9798    -2.5138    -0.7566 H        1  C9_D  0.1525
  13 H4      -2.5817    -1.7520     0.7024 H        1  C9_D  0.1509
  14 H5      -2.7879    -0.3881    -1.3397 H        1  C9_D  0.1563
  15 H6      -1.0596    -0.3503    -1.5474 H        1  C9_D  0.1567
  16 H7      -2.6576     0.8273     0.7786 H        1  C9_D  0.1514
  17 H8      -2.0522     1.7387    -0.5914 H        1  C9_D  0.1514
  18 H9      -0.3122     0.4315     1.5566 H        1  C9_D  0.1567
  19 H10     -0.7820     2.1056     1.4661 H        1  C9_D  0.1563
  20 H11      0.4410     2.4056    -0.6522 H        1  C9_D  0.1509
  21 H12      1.4407     1.9752     0.7214 H        1  C9_D  0.1525
  22 H13      2.2942     0.9115    -1.1908 H        1  C9_D  0.1587
  23 H14      0.7785     0.2117    -1.6739 H        1  C9_D  0.1586
  24 H15      1.8716    -0.5869     1.0423 H        1  C9_D  0.1543
  25 H16      2.7351    -1.1277    -0.3767 H        1  C9_D  0.1584
  26 H17      1.4307    -2.9134     0.0908 H        1  C9_D  0.1584
  27 H18      0.5707    -2.1713    -1.2363 H        1  C9_D  0.1543
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   10 1 
   4    1   11 1 
   5    2    3 1 
   6    2   12 1 
   7    2   13 1 
   8    3    4 1 
   9    3   14 1 
  10    3   15 1 
  11    4    5 1 
  12    4   16 1 
  13    4   17 1 
  14    5    6 1 
  15    5   18 1 
  16    5   19 1 
  17    6    7 1 
  18    6   20 1 
  19    6   21 1 
  20    7    8 1 
  21    7   22 1 
  22    7   23 1 
  23    8    9 1 
  24    8   24 1 
  25    8   25 1 
  26    9   26 1 
  27    9   27 1 
@SUBSTRUCTURE
   1  C9_D    1
@COMMENT
COMMENT Cyclononane, [225] (C2)
@MOLECULE
RA16D
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.4855    -2.4144    -0.1769 C.3      1  C9_D -0.3206
   2 C2      -1.7364    -1.9072     0.5666 C.3      1  C9_D -0.3009
   3 C3      -1.8329    -0.3907     0.7728 C.3      1  C9_D -0.3226
   4 C4      -1.5987     0.4536    -0.4917 C.3      1  C9_D -0.3174
   5 C5      -0.6882     1.6746    -0.2751 C.3      1  C9_D -0.3055
   6 C6       0.6745     1.4322     0.3883 C.3      1  C9_D -0.3164
   7 C7       1.7350     0.6600    -0.4051 C.3      1  C9_D -0.2999
   8 C8       1.3784    -0.7529    -0.8844 C.3      1  C9_D -0.3189
   9 C9       0.8510    -1.7321     0.1930 C.3      1  C9_D -0.3253
  10 H1      -0.4164    -3.4931     0.0086 H        1  C9_D  0.1603
  11 H2      -0.6403    -2.3199    -1.2579 H        1  C9_D  0.1563
  12 H3      -2.6218    -2.2632     0.0237 H        1  C9_D  0.1524
  13 H4      -1.7783    -2.3824     1.5553 H        1  C9_D  0.1521
  14 H5      -1.1170    -0.1062     1.5481 H        1  C9_D  0.1578
  15 H6      -2.8179    -0.1615     1.1973 H        1  C9_D  0.1609
  16 H7      -1.1898    -0.1714    -1.2865 H        1  C9_D  0.1617
  17 H8      -2.5600     0.8154    -0.8771 H        1  C9_D  0.1605
  18 H9      -0.5303     2.1743    -1.2408 H        1  C9_D  0.1520
  19 H10     -1.2312     2.3951     0.3516 H        1  C9_D  0.1533
  20 H11      1.1028     2.4168     0.6178 H        1  C9_D  0.1581
  21 H12      0.5313     0.9556     1.3635 H        1  C9_D  0.1546
  22 H13      2.6347     0.6027     0.2226 H        1  C9_D  0.1521
  23 H14      2.0198     1.2539    -1.2843 H        1  C9_D  0.1509
  24 H15      0.6553    -0.6776    -1.7006 H        1  C9_D  0.1577
  25 H16      2.2793    -1.1775    -1.3447 H        1  C9_D  0.1603
  26 H17      0.7493    -1.2193     1.1553 H        1  C9_D  0.1620
  27 H18      1.6088    -2.5052     0.3599 H        1  C9_D  0.1647
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   10 1 
   4    1   11 1 
   5    2    3 1 
   6    2   12 1 
   7    2   13 1 
   8    3    4 1 
   9    3   14 1 
  10    3   15 1 
  11    4    5 1 
  12    4   16 1 
  13    4   17 1 
  14    5    6 1 
  15    5   18 1 
  16    5   19 1 
  17    6    7 1 
  18    6   20 1 
  19    6   21 1 
  20    7    8 1 
  21    7   22 1 
  22    7   23 1 
  23    8    9 1 
  24    8   24 1 
  25    8   25 1 
  26    9   26 1 
  27    9   27 1 
@SUBSTRUCTURE
   1  C9_D    1
@COMMENT
COMMENT Cyclononane, [234] (C1)
@MOLECULE
RA16E
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.4981    -1.5296    -0.5222 C.3      1  C9_D -0.3160
   2 C2      -0.5145    -1.4442     0.6267 C.3      1  C9_D -0.3185
   3 C3      -1.9399    -1.1083     0.2044 C.3      1  C9_D -0.3020
   4 C4      -2.0803     0.2443    -0.5020 C.3      1  C9_D -0.3121
   5 C5      -1.3931     1.4366     0.1927 C.3      1  C9_D -0.3216
   6 C6       0.0301     1.7958    -0.3004 C.3      1  C9_D -0.3201
   7 C7       1.2574     1.3443     0.5343 C.3      1  C9_D -0.3215
   8 C8       2.2215     0.3606    -0.1551 C.3      1  C9_D -0.3052
   9 C9       1.9101    -1.1390    -0.0735 C.3      1  C9_D -0.3071
  10 H1       0.4975    -2.5515    -0.9208 H        1  C9_D  0.1596
  11 H2       0.1976    -0.8862    -1.3561 H        1  C9_D  0.1588
  12 H3      -0.5081    -2.3951     1.1751 H        1  C9_D  0.1585
  13 H4      -0.1880    -0.6922     1.3490 H        1  C9_D  0.1592
  14 H5      -2.3357    -1.8969    -0.4497 H        1  C9_D  0.1519
  15 H6      -2.5761    -1.1039     1.0995 H        1  C9_D  0.1520
  16 H7      -1.7076     0.1741    -1.5310 H        1  C9_D  0.1544
  17 H8      -3.1529     0.4560    -0.5952 H        1  C9_D  0.1586
  18 H9      -2.0242     2.3164     0.0218 H        1  C9_D  0.1608
  19 H10     -1.3897     1.2888     1.2810 H        1  C9_D  0.1576
  20 H11      0.1426     1.4428    -1.3328 H        1  C9_D  0.1576
  21 H12      0.0766     2.8885    -0.3700 H        1  C9_D  0.1613
  22 H13      1.8421     2.2418     0.7673 H        1  C9_D  0.1618
  23 H14      0.9443     0.9508     1.5079 H        1  C9_D  0.1596
  24 H15      2.2989     0.6467    -1.2130 H        1  C9_D  0.1509
  25 H16      3.2245     0.5077     0.2662 H        1  C9_D  0.1547
  26 H17      2.0649    -1.4885     0.9564 H        1  C9_D  0.1513
  27 H18      2.6571    -1.6617    -0.6844 H        1  C9_D  0.1556
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   10 1 
   4    1   11 1 
   5    2    3 1 
   6    2   12 1 
   7    2   13 1 
   8    3    4 1 
   9    3   14 1 
  10    3   15 1 
  11    4    5 1 
  12    4   16 1 
  13    4   17 1 
  14    5    6 1 
  15    5   18 1 
  16    5   19 1 
  17    6    7 1 
  18    6   20 1 
  19    6   21 1 
  20    7    8 1 
  21    7   22 1 
  22    7   23 1 
  23    8    9 1 
  24    8   24 1 
  25    8   25 1 
  26    9   26 1 
  27    9   27 1 
@SUBSTRUCTURE
   1  C9_D    1
@COMMENT
COMMENT Cyclononane, (C1) (A)
@MOLECULE
RE03A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  C1BU -0.4054
   2 C2       0.0000     0.0000     1.3374 C.2      1  C1BU -0.1288
   3 C3       1.2120     0.0000     2.2249 C.3      1  C1BU -0.3272
   4 C4       2.5486     0.0012     1.4953 C.3      1  C1BU -0.4892
   5 H5      -0.9293    -0.0001    -0.5596 H        1  C1BU  0.1743
   6 H6       0.9148     0.0000    -0.5824 H        1  C1BU  0.1752
   7 H7      -0.9590     0.0000     1.8556 H        1  C1BU  0.1751
   8 H8       1.1574    -0.8729     2.8887 H        1  C1BU  0.1669
   9 H9       1.1564     0.8718     2.8901 H        1  C1BU  0.1669
  10 H10      2.6511    -0.8826     0.8604 H        1  C1BU  0.1643
  11 H11      2.6505     0.8864     0.8622 H        1  C1BU  0.1643
  12 H12      3.3759     0.0008     2.2096 H        1  C1BU  0.1636
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
   8    9    3 1 
   9   10    4 1 
  10   11    4 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  C1BU    1
@COMMENT
COMMENT CIS-1-BUTENE
@MOLECULE
RE03B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  C1BU -0.4013
   2 C2       0.0000     0.0000     1.3371 C.2      1  C1BU -0.1179
   3 C3       1.2325     0.0000     2.1895 C.3      1  C1BU -0.3404
   4 C4       1.3322    -1.2602     3.0511 C.3      1  C1BU -0.4775
   5 H5      -0.9214    -0.0152    -0.5727 H        1  C1BU  0.1739
   6 H6       0.9270     0.0184    -0.5664 H        1  C1BU  0.1695
   7 H7      -0.9524    -0.0218     1.8678 H        1  C1BU  0.1761
   8 H8       1.2284     0.8827     2.8413 H        1  C1BU  0.1658
   9 H9       2.1170     0.0851     1.5483 H        1  C1BU  0.1670
  10 H10      0.4612    -1.3552     3.7061 H        1  C1BU  0.1567
  11 H11      1.3774    -2.1523     2.4211 H        1  C1BU  0.1663
  12 H12      2.2260    -1.2389     3.6809 H        1  C1BU  0.1618
@BOND
   1    1    2 2 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    2 1 
   7    8    3 1 
   8    9    3 1 
   9   10    4 1 
  10   11    4 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  C1BU    1
@COMMENT
COMMENT SKEW-1-BUTENE
@MOLECULE
RE04A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  RE04 -0.4022
   2 C2       0.0000     0.0000     1.3372 C.2      1  RE04 -0.1176
   3 C3       1.2322     0.0000     2.1887 C.3      1  RE04 -0.3404
   4 C4       1.3489    -1.2639     3.0441 C.3      1  RE04 -0.3029
   5 H5      -0.9214    -0.0166    -0.5724 H        1  RE04  0.1737
   6 H6       0.9268     0.0205    -0.5665 H        1  RE04  0.1695
   7 H7      -0.9527    -0.0228     1.8673 H        1  RE04  0.1768
   8 H8       1.2258     0.8762     2.8515 H        1  RE04  0.1631
   9 H9       2.1194     0.0940     1.5502 H        1  RE04  0.1651
  10 H10      0.4476    -1.3672     3.6604 H        1  RE04  0.1535
  11 H11      1.3732    -2.1369     2.3823 H        1  RE04  0.1637
  12 C5       2.5842    -1.2520     3.9375 C.3      1  RE04 -0.4784
  13 H1       2.6518    -2.1633     4.5380 H        1  RE04  0.1630
  14 H2       3.4970    -1.1759     3.3392 H        1  RE04  0.1569
  15 H3       2.5618    -0.3990     4.6223 H        1  RE04  0.1561
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3    9 1 
   7    3    8 1 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12   12   15 1 
  13   12   14 1 
  14   12   13 1 
@SUBSTRUCTURE
   1  RE04    1
@COMMENT
COMMENT 1-PENTENE, C-C-C-C ANTI
@MOLECULE
RE04B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  RE04 -0.3997
   2 C2       0.0000     0.0000     1.3377 C.2      1  RE04 -0.1242
   3 C3       1.2409     0.0000     2.1787 C.3      1  RE04 -0.3448
   4 C4       1.4573    -1.3151     2.9380 C.3      1  RE04 -0.2985
   5 H5      -0.9213    -0.0157    -0.5728 H        1  RE04  0.1735
   6 H6       0.9268     0.0185    -0.5669 H        1  RE04  0.1693
   7 H7      -0.9545    -0.0109     1.8621 H        1  RE04  0.1803
   8 H8       1.1950     0.8229     2.9050 H        1  RE04  0.1619
   9 H9       2.1078     0.1936     1.5357 H        1  RE04  0.1687
  10 H10      1.5356    -2.1316     2.2111 H        1  RE04  0.1617
  11 H11      2.4208    -1.2644     3.4589 H        1  RE04  0.1571
  12 C5       0.3556    -1.6262     3.9455 C.3      1  RE04 -0.4845
  13 H1       0.5836    -2.5365     4.5070 H        1  RE04  0.1633
  14 H2       0.2435    -0.8090     4.6651 H        1  RE04  0.1546
  15 H3      -0.6081    -1.7757     3.4525 H        1  RE04  0.1613
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3    9 1 
   7    3    8 1 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12   12   15 1 
  13   12   14 1 
  14   12   13 1 
@SUBSTRUCTURE
   1  RE04    1
@COMMENT
COMMENT 1-PENTENE, C-C-C-C GAUCHE
@MOLECULE
RE05A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  RE05 -0.4421
   2 C2       0.0000     0.0000     1.3399 C.2      1  RE05  0.1149
   3 C3       1.2846     0.0000     2.1261 C.3      1  RE05 -0.3413
   4 C4       1.4962     1.2840     2.9317 C.3      1  RE05 -0.4822
   5 C5      -1.2790     0.0076     2.1306 C.3      1  RE05 -0.5132
   6 H1       0.9250    -0.0081    -0.5686 H        1  RE05  0.1678
   7 H2      -0.9232     0.0056    -0.5717 H        1  RE05  0.1673
   8 H3       1.2892    -0.8585     2.8108 H        1  RE05  0.1610
   9 H4       2.1262    -0.1404     1.4392 H        1  RE05  0.1690
  10 H5       2.4601     1.2635     3.4479 H        1  RE05  0.1632
  11 H6       1.4814     2.1552     2.2712 H        1  RE05  0.1662
  12 H7       0.7186     1.4180     3.6875 H        1  RE05  0.1595
  13 H8      -2.1498    -0.0688     1.4749 H        1  RE05  0.1734
  14 H9      -1.3041    -0.8318     2.8346 H        1  RE05  0.1652
  15 H10     -1.3810     0.9236     2.7212 H        1  RE05  0.1714
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    5 1 
   5    2    3 1 
   6    3    9 1 
   7    3    8 1 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   15 1 
  13    5   14 1 
  14    5   13 1 
@SUBSTRUCTURE
   1  RE05    1
@COMMENT
COMMENT 2-METHYL-1-BUTENE, C=C-C-C SKEW
@MOLECULE
RE05B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  RE05 -0.4469
   2 C2       0.0000     0.0000     1.3397 C.2      1  RE05  0.1041
   3 C3       1.2548     0.0000     2.1755 C.3      1  RE05 -0.3261
   4 C4       2.5707    -0.0007     1.4097 C.3      1  RE05 -0.4891
   5 C5      -1.2822    -0.0004     2.1254 C.3      1  RE05 -0.5103
   6 H1       0.9133     0.0001    -0.5836 H        1  RE05  0.1748
   7 H2      -0.9304     0.0001    -0.5597 H        1  RE05  0.1682
   8 H3       1.2208     0.8723     2.8430 H        1  RE05  0.1641
   9 H4       1.2204    -0.8719     2.8435 H        1  RE05  0.1640
  10 H5       3.4159     0.0004     2.1031 H        1  RE05  0.1632
  11 H6       2.6576    -0.8864     0.7753 H        1  RE05  0.1649
  12 H7       2.6573     0.8832     0.7728 H        1  RE05  0.1648
  13 H8      -2.1557    -0.0006     1.4686 H        1  RE05  0.1726
  14 H9      -1.3411    -0.8806     2.7753 H        1  RE05  0.1659
  15 H10     -1.3416     0.8800     2.7752 H        1  RE05  0.1659
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    5 1 
   5    2    3 1 
   6    3    9 1 
   7    3    8 1 
   8    3    4 1 
   9    4   12 1 
  10    4   11 1 
  11    4   10 1 
  12    5   15 1 
  13    5   14 1 
  14    5   13 1 
@SUBSTRUCTURE
   1  RE05    1
@COMMENT
COMMENT 2-METHYL-1-BUTENE, C=C-C-C CIS
@MOLECULE
RE07A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  RE07 -0.3959
   2 C2       0.0000     0.0000     1.3368 C.2      1  RE07 -0.1189
   3 C3       1.2397     0.0000     2.1859 C.3      1  RE07 -0.3803
   4 C4       1.2989     1.2088     3.0766 C.2      1  RE07 -0.1190
   5 C5       2.2767     2.1198     3.0490 C.2      1  RE07 -0.3958
   6 H6      -0.9228     0.0049    -0.5703 H        1  RE07  0.1759
   7 H7       0.9262    -0.0040    -0.5675 H        1  RE07  0.1710
   8 H8      -0.9507     0.0087     1.8700 H        1  RE07  0.1787
   9 H9       2.1282    -0.0324     1.5448 H        1  RE07  0.1795
  10 H10      1.2556    -0.9081     2.8055 H        1  RE07  0.1790
  11 H11      0.4737     1.3332     3.7778 H        1  RE07  0.1787
  12 H12      2.2731     2.9805     3.7093 H        1  RE07  0.1759
  13 H13      3.1136     2.0335     2.3619 H        1  RE07  0.1710
@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    3    9 1 
   8    3   10 1 
   9    4    5 2 
  10    4   11 1 
  11    5   12 1 
  12    5   13 1 
@SUBSTRUCTURE
   1  RE07    1
@COMMENT
COMMENT 1,4-PENTADIENE, C=C-C-C SK+,SK-
@MOLECULE
RE07B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  RE07 -0.3996
   2 C2       0.0000     0.0000     1.3371 C.2      1  RE07 -0.1212
   3 C3       1.2390     0.0000     2.1875 C.3      1  RE07 -0.3866
   4 C4       1.3319    -1.2570     3.0058 C.2      1  RE07 -0.1212
   5 C5       1.2983    -1.2941     4.3420 C.2      1  RE07 -0.3996
   6 H6      -0.9223    -0.0156    -0.5710 H        1  RE07  0.1769
   7 H7       0.9263     0.0190    -0.5674 H        1  RE07  0.1711
   8 H8      -0.9472    -0.0251     1.8751 H        1  RE07  0.1869
   9 H9       1.2357     0.8674     2.8601 H        1  RE07  0.1791
  10 H10      2.1198     0.0951     1.5396 H        1  RE07  0.1791
  11 H11      1.4078    -2.1872     2.4435 H        1  RE07  0.1869
  12 H12      1.3533    -2.2295     4.8887 H        1  RE07  0.1769
  13 H13      1.2178    -0.3861     4.9329 H        1  RE07  0.1711
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    3    4 1 
   9    4   11 1 
  10    4    5 2 
  11    5   13 1 
  12    5   12 1 
@SUBSTRUCTURE
   1  RE07    1
@COMMENT
COMMENT 1,4-PENTADIENE, C=C-C-C SK-,SK-
@MOLECULE
RE08A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  T2BU -0.5075
   2 C2       0.0000     0.0000     1.4976 C.2      1  T2BU -0.1626
   3 C3       1.1006     0.0000     2.2593 C.2      1  T2BU -0.1626
   4 C4       1.1006    -0.0001     3.7569 C.3      1  T2BU -0.5075
   5 H5      -0.5164     0.8803    -0.3971 H        1  T2BU  0.1666
   6 H6       1.0208     0.0000    -0.3914 H        1  T2BU  0.1681
   7 H7      -0.5164    -0.8803    -0.3971 H        1  T2BU  0.1666
   8 H8      -0.9753     0.0003     1.9857 H        1  T2BU  0.1688
   9 H9       2.0758    -0.0003     1.7711 H        1  T2BU  0.1688
  10 H10      1.6164     0.8805     4.1540 H        1  T2BU  0.1666
  11 H11      0.0798    -0.0007     4.1483 H        1  T2BU  0.1681
  12 H12      1.6175    -0.8801     4.1539 H        1  T2BU  0.1666
@BOND
   1    1    2 1 
   2    2    3 2 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    4 1 
  10   11    4 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  T2BU    1
@COMMENT
COMMENT TRANS-2-BUTENE
@MOLECULE
RE08B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  T2BU -0.5130
   2 C2       0.0000     0.0000     1.4987 C.2      1  T2BU -0.1661
   3 C3       1.0621     0.0000     2.3184 C.2      1  T2BU -0.1661
   4 C4       2.5119    -0.0001     1.9385 C.3      1  T2BU -0.5130
   5 H5      -0.5262     0.8793    -0.3864 H        1  T2BU  0.1690
   6 H6       1.0067     0.0011    -0.4201 H        1  T2BU  0.1698
   7 H7      -0.5243    -0.8804    -0.3864 H        1  T2BU  0.1690
   8 H8      -0.9865    -0.0001     1.9608 H        1  T2BU  0.1712
   9 H9       0.8652    -0.0002     3.3898 H        1  T2BU  0.1712
  10 H10      3.0182    -0.8813     2.3466 H        1  T2BU  0.1690
  11 H11      2.6631     0.0024     0.8582 H        1  T2BU  0.1698
  12 H12      3.0194     0.8784     2.3508 H        1  T2BU  0.1690
@BOND
   1    1    2 1 
   2    2    3 2 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    3 1 
   9   10    4 1 
  10   11    4 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  T2BU    1
@COMMENT
COMMENT CIS-2-BUTENE
@MOLECULE
RE10A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  RE10 -0.5077
   2 C2       0.0000     0.0000     1.4975 C.2      1  RE10 -0.1658
   3 C3       1.1000     0.0000     2.2611 C.2      1  RE10 -0.1598
   4 C4       1.1014     0.0233     3.7591 C.3      1  RE10 -0.3374
   5 C5       1.7511     1.2926     4.3129 C.3      1  RE10 -0.4748
   6 H6      -0.5196     0.8787    -0.3968 H        1  RE10  0.1665
   7 H7       1.0208     0.0034    -0.3913 H        1  RE10  0.1683
   8 H8      -0.5138    -0.8819    -0.3971 H        1  RE10  0.1667
   9 H9      -0.9755    -0.0028     1.9857 H        1  RE10  0.1694
  10 H10      2.0783     0.0061     1.7759 H        1  RE10  0.1685
  11 H11      1.6404    -0.8527     4.1421 H        1  RE10  0.1627
  12 H12      0.0714    -0.0575     4.1248 H        1  RE10  0.1647
  13 H13      2.7836     1.3864     3.9638 H        1  RE10  0.1555
  14 H14      1.2033     2.1784     3.9812 H        1  RE10  0.1636
  15 H15      1.7649     1.2865     5.4066 H        1  RE10  0.1594
@BOND
   1    1    2 1 
   2    2    3 2 
   3    3    4 1 
   4    4    5 1 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    2 1 
   9   10    3 1 
  10   11    4 1 
  11   12    4 1 
  12   13    5 1 
  13   14    5 1 
  14   15    5 1 
@SUBSTRUCTURE
   1  RE10    1
@COMMENT
COMMENT TRANS-2-PENTENE
@MOLECULE
RE10B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  RE10 -0.5132
   2 C2       0.0000     0.0000     1.4992 C.2      1  RE10 -0.1683
   3 C3       1.0631     0.0000     2.3183 C.2      1  RE10 -0.1650
   4 C4       2.5141    -0.0261     1.9410 C.3      1  RE10 -0.3426
   5 C5       3.1907    -1.3213     2.3963 C.3      1  RE10 -0.4735
   6 H6      -0.5055     0.8912    -0.3871 H        1  RE10  0.1694
   7 H7       1.0066    -0.0238    -0.4196 H        1  RE10  0.1707
   8 H8      -0.5457    -0.8680    -0.3849 H        1  RE10  0.1686
   9 H9      -0.9872     0.0030     1.9602 H        1  RE10  0.1714
  10 H10      0.8690    -0.0065     3.3915 H        1  RE10  0.1709
  11 H11      3.0214     0.8271     2.4087 H        1  RE10  0.1650
  12 H12      2.6401     0.0939     0.8617 H        1  RE10  0.1669
  13 H13      3.0910    -1.4539     3.4776 H        1  RE10  0.1567
  14 H14      2.7306    -2.1852     1.9095 H        1  RE10  0.1638
  15 H15      4.2574    -1.3178     2.1540 H        1  RE10  0.1593
@BOND
   1    1    2 1 
   2    2    3 2 
   3    3    4 1 
   4    4    5 1 
   5    6    1 1 
   6    7    1 1 
   7    8    1 1 
   8    9    2 1 
   9   10    3 1 
  10   11    4 1 
  11   12    4 1 
  12   13    5 1 
  13   14    5 1 
  14   15    5 1 
@SUBSTRUCTURE
   1  RE10    1
@COMMENT
COMMENT CIS-2-PENTENE
@MOLECULE
SR02A
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR02 -0.0577
   2 C2       0.0000     0.0000     1.8192 C.3      1  SR02 -0.4617
   3 C3       1.3913     0.0000     2.4325 C.3      1  SR02 -0.4724
   4 H4      -0.5395     0.9090     2.0972 H        1  SR02  0.1972
   5 H5      -0.5884    -0.8458     2.1826 H        1  SR02  0.1960
   6 H6       1.3256     0.0450     3.5239 H        1  SR02  0.1681
   7 H7       1.9692     0.8574     2.0820 H        1  SR02  0.1821
   8 H8       1.9376    -0.9086     2.1655 H        1  SR02  0.1631
   9 H9       0.6560    -1.1613    -0.1470 H        1  SR02  0.0853
@BOND
   1    1    2 1 
   2    1    9 1 
   3    2    3 1 
   4    2    4 1 
   5    2    5 1 
   6    3    6 1 
   7    3    7 1 
   8    3    8 1 
@SUBSTRUCTURE
   1  SR02    1
@COMMENT
COMMENT ETHANETHIOL,C-C-S-H GAUCHE
@MOLECULE
SR02B
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR02 -0.0611
   2 C2       0.0000     0.0000     1.8222 C.3      1  SR02 -0.4481
   3 C3       1.4393     0.0000     2.3160 C.3      1  SR02 -0.4965
   4 H4      -0.5236     0.8859     2.1879 H        1  SR02  0.1926
   5 H5      -0.5236    -0.8859     2.1879 H        1  SR02  0.1926
   6 H6       1.4604     0.0000     3.4087 H        1  SR02  0.1739
   7 H7       1.9736     0.8855     1.9639 H        1  SR02  0.1804
   8 H8       1.9736    -0.8855     1.9639 H        1  SR02  0.1804
   9 H9      -1.3312     0.0000    -0.1644 H        1  SR02  0.0857
@BOND
   1    1    2 1 
   2    1    9 1 
   3    2    3 1 
   4    2    4 1 
   5    2    5 1 
   6    3    6 1 
   7    3    7 1 
   8    3    8 1 
@SUBSTRUCTURE
   1  SR02    1
@COMMENT
COMMENT ETHANETHIOL, C-C-S-H ANTI
@MOLECULE
SR04A
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR04 -0.6345
   2 S2       0.0000     0.0000     1.8121 S.3      1  SR04  0.0274
   3 S3       2.0114     0.0000     2.2330 S.3      1  SR04  0.0291
   4 C4       2.4212     1.7736     2.2007 C.3      1  SR04 -0.4733
   5 C5       1.8043     2.5691     3.3379 C.3      1  SR04 -0.4792
   6 H6       0.5256    -0.8734    -0.3868 H        1  SR04  0.2088
   7 H7      -1.0460    -0.0402    -0.3146 H        1  SR04  0.2001
   8 H8       0.4524     0.9094    -0.3985 H        1  SR04  0.1925
   9 H9       3.5151     1.7958     2.2562 H        1  SR04  0.2002
  10 H10      2.1379     2.1863     1.2282 H        1  SR04  0.1930
  11 H11      2.1307     2.1785     4.3042 H        1  SR04  0.1777
  12 H12      2.1012     3.6200     3.2686 H        1  SR04  0.1664
  13 H13      0.7141     2.5193     3.2968 H        1  SR04  0.1918
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    3    4 1 
   7    4    5 1 
   8    4    9 1 
   9    4   10 1 
  10    5   11 1 
  11    5   12 1 
  12    5   13 1 
@SUBSTRUCTURE
   1  SR04    1
@COMMENT
COMMENT ETHYLMETHYLDISULFIDE, C-C-S-S-GAUCHE
@MOLECULE
SR04B
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR04 -0.6347
   2 S2       0.0000     0.0000     1.8122 S.3      1  SR04  0.0281
   3 S3       2.0080     0.0000     2.2426 S.3      1  SR04  0.0278
   4 C4       2.4159     1.7737     2.1875 C.3      1  SR04 -0.4573
   5 C5       3.8883     1.9516     2.5315 C.3      1  SR04 -0.5011
   6 H6       0.5257    -0.8736    -0.3858 H        1  SR04  0.2082
   7 H7      -1.0460    -0.0422    -0.3139 H        1  SR04  0.2002
   8 H8       0.4509     0.9092    -0.3999 H        1  SR04  0.1927
   9 H9       2.2057     2.1618     1.1875 H        1  SR04  0.1891
  10 H10      1.7807     2.3022     2.9015 H        1  SR04  0.2056
  11 H11      4.5276     1.4265     1.8179 H        1  SR04  0.1797
  12 H12      4.1493     3.0127     2.5052 H        1  SR04  0.1783
  13 H13      4.1069     1.5724     3.5324 H        1  SR04  0.1833
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2    3 1 
   6    3    4 1 
   7    4   10 1 
   8    4    9 1 
   9    4    5 1 
  10    5   13 1 
  11    5   12 1 
  12    5   11 1 
@SUBSTRUCTURE
   1  SR04    1
@COMMENT
COMMENT ETHYLMETHYLDISULFIDE, C-C-S-S ANTI
@MOLECULE
SR07A
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  SR07 -0.1699
   2 C2       0.0000     0.0000     1.3988 C.2      1  SR07 -0.1941
   3 C3       1.2164     0.0000    -0.6888 C.2      1  SR07 -0.2023
   4 S1      -1.5042    -0.0952    -0.9462 S.3      1  SR07  0.0090
   5 C5       1.2053     0.0373     2.0970 C.2      1  SR07 -0.1889
   6 H6      -0.9417    -0.0234     1.9418 H        1  SR07  0.2066
   7 C7       2.4196     0.0082     0.0153 C.2      1  SR07 -0.1884
   8 H8       1.2191     0.0137    -1.7758 H        1  SR07  0.2187
   9 H9      -2.2273     0.7161    -0.1605 H        1  SR07  0.0949
  10 C10      2.4191     0.0308     1.4094 C.2      1  SR07 -0.2061
  11 H11      1.1936     0.0497     3.1840 H        1  SR07  0.2070
  12 H12      3.3597     0.0085    -0.5305 H        1  SR07  0.2074
  13 H13      3.3575     0.0484     1.9569 H        1  SR07  0.2059
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1    4 1 
   4    2    5 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    7   10 2 
  12    7   12 1 
  13   10   13 1 
@SUBSTRUCTURE
   1  SR07    1
@COMMENT
COMMENT THIOPHENOL, NONPLANAR
@MOLECULE
SR07T
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.2      1  SR07 -0.1457
   2 C2       0.0000     0.0000     1.3982 C.2      1  SR07 -0.2098
   3 C3       1.2201     0.0000    -0.6854 C.2      1  SR07 -0.2151
   4 S1      -1.4877     0.0007    -0.9662 S.3      1  SR07  0.0274
   5 C5       1.2053    -0.0009     2.0984 C.2      1  SR07 -0.1827
   6 H6      -0.9395     0.0003     1.9461 H        1  SR07  0.2007
   7 C7       2.4204    -0.0002     0.0202 C.2      1  SR07 -0.1826
   8 H8       1.2318    -0.0009    -1.7729 H        1  SR07  0.2134
   9 H9      -2.3371     0.0011     0.0711 H        1  SR07  0.0891
  10 C10      2.4200    -0.0010     1.4151 C.2      1  SR07 -0.2135
  11 H11      1.1894    -0.0011     3.1853 H        1  SR07  0.2068
  12 H12      3.3604     0.0012    -0.5253 H        1  SR07  0.2073
  13 H13      3.3574    -0.0029     1.9639 H        1  SR07  0.2047
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1    4 1 
   4    2    5 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    7   10 2 
  12    7   12 1 
  13   10   13 1 
@SUBSTRUCTURE
   1  SR07    1
@COMMENT
COMMENT THIOPHENOL, PLANAR
@MOLECULE
SR08A
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR08 -0.6225
   2 S1       0.0000     0.0000     1.8127 S.3      1  SR08  0.1464
   3 H3       1.0192     0.0000    -0.3900 H        1  SR08  0.1934
   4 H4      -0.5043    -0.9123    -0.3264 H        1  SR08  0.1917
   5 H5      -0.5422     0.8630    -0.3901 H        1  SR08  0.1933
   6 C6       0.8518     1.5413     2.0782 C.2      1  SR08 -0.2081
   7 C7       2.2462     1.5648     2.1978 C.2      1  SR08 -0.1803
   8 C8       0.1303     2.7353     2.1913 C.2      1  SR08 -0.1803
   9 C9       2.9112     2.7716     2.4112 C.2      1  SR08 -0.1976
  10 H10      2.8027     0.6336     2.1259 H        1  SR08  0.2198
  11 C11      0.7983     3.9405     2.4044 C.2      1  SR08 -0.1976
  12 H12     -0.9539     2.7118     2.1144 H        1  SR08  0.2197
  13 C13      2.1890     3.9609     2.5143 C.2      1  SR08 -0.1961
  14 H14      3.9944     2.7820     2.5034 H        1  SR08  0.2059
  15 H15      0.2311     4.8639     2.4914 H        1  SR08  0.2059
  16 H16      2.7083     4.9006     2.6839 H        1  SR08  0.2063
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    6    7 1 
   7    6    8 2 
   8    7    9 2 
   9    7   10 1 
  10    8   11 1 
  11    8   12 1 
  12    9   13 1 
  13    9   14 1 
  14   11   13 2 
  15   11   15 1 
  16   13   16 1 
@SUBSTRUCTURE
   1  SR08    1
@COMMENT
COMMENT METHYL PHENYL SULFIDE, C-C-S-C CA 90 
@MOLECULE
SR08T
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR08 -0.6653
   2 S1       0.0000     0.0000     1.8021 S.3      1  SR08  0.1992
   3 H3       1.0139     0.0000    -0.4040 H        1  SR08  0.1989
   4 H4      -0.4940    -0.9257    -0.3018 H        1  SR08  0.2075
   5 H5      -0.5642     0.8423    -0.4040 H        1  SR08  0.1989
   6 C6       0.8146     1.5239     2.1875 C.2      1  SR08 -0.1489
   7 C7       1.2983     2.4288     1.2370 C.2      1  SR08 -0.2197
   8 C8       0.9724     1.8197     3.5499 C.2      1  SR08 -0.2193
   9 C9       1.9281     3.6059     1.6468 C.2      1  SR08 -0.1825
  10 H10      1.1933     2.2327     0.1752 H        1  SR08  0.2057
  11 C11      1.5995     2.9946     3.9504 C.2      1  SR08 -0.1829
  12 H12      0.6000     1.1224     4.2977 H        1  SR08  0.2123
  13 C13      2.0821     3.8961     2.9998 C.2      1  SR08 -0.2143
  14 H14      2.2994     4.2980     0.8948 H        1  SR08  0.2031
  15 H15      1.7113     3.2060     5.0110 H        1  SR08  0.2052
  16 H16      2.5725     4.8140     3.3123 H        1  SR08  0.2023
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    6    7 1 
   7    6    8 2 
   8    7    9 2 
   9    7   10 1 
  10    8   11 1 
  11    8   12 1 
  12    9   13 1 
  13    9   14 1 
  14   11   13 2 
  15   11   15 1 
  16   13   16 1 
@SUBSTRUCTURE
   1  SR08    1
@COMMENT
COMMENT METHYL PHENYL SULFIDE, C-C-S-C CIS
@MOLECULE
SR09A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR09 -0.0548
   2 C2       0.0000     0.0000     1.8190 C.3      1  SR09 -0.4654
   3 C3       1.3885     0.0000     2.4420 C.3      1  SR09 -0.2995
   4 C4       1.3252     0.0593     3.9648 C.3      1  SR09 -0.4821
   5 H5      -0.5874    -0.8466     2.1857 H        1  SR09  0.1935
   6 H6      -0.5380     0.9101     2.1008 H        1  SR09  0.1945
   7 H7       1.9548     0.8512     2.0514 H        1  SR09  0.1789
   8 H8       1.9254    -0.9028     2.1286 H        1  SR09  0.1586
   9 H9       2.3280     0.0542     4.4000 H        1  SR09  0.1701
  10 H10      0.8189     0.9690     4.3001 H        1  SR09  0.1609
  11 H11      0.7793    -0.7976     4.3703 H        1  SR09  0.1595
  12 H12      0.6507    -1.1642    -0.1462 H        1  SR09  0.0857
@BOND
   1    1    2 1 
   2    1   12 1 
   3    2    3 1 
   4    2    5 1 
   5    2    6 1 
   6    3    4 1 
   7    3    7 1 
   8    3    8 1 
   9    4    9 1 
  10    4   10 1 
  11    4   11 1 
@SUBSTRUCTURE
   1  SR09    1
@COMMENT
COMMENT 1-PROPYLTHIOL, S-C-C-C A, H-S-C-C G
@MOLECULE
SR09B
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR09 -0.0631
   2 C2       0.0000     0.0000     1.8208 C.3      1  SR09 -0.4685
   3 C3       1.3798     0.0000     2.4693 C.3      1  SR09 -0.2943
   4 C4       2.1753    -1.2763     2.2283 C.3      1  SR09 -0.4881
   5 H5      -0.5959    -0.8441     2.1806 H        1  SR09  0.1928
   6 H6      -0.5402     0.9112     2.0926 H        1  SR09  0.2005
   7 H7       1.2386     0.1409     3.5481 H        1  SR09  0.1632
   8 H8       1.9441     0.8648     2.1058 H        1  SR09  0.1763
   9 H9       3.1246    -1.2510     2.7692 H        1  SR09  0.1698
  10 H10      1.6190    -2.1553     2.5696 H        1  SR09  0.1550
  11 H11      2.4039    -1.4064     1.1678 H        1  SR09  0.1674
  12 H12      0.4128    -1.2640    -0.1687 H        1  SR09  0.0890
@BOND
   1    1   12 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    9 1 
@SUBSTRUCTURE
   1  SR09    1
@COMMENT
COMMENT 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C G
@MOLECULE
SR09C
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR09 -0.0674
   2 C2       0.0000     0.0000     1.8249 C.3      1  SR09 -0.4496
   3 C3       1.4310     0.0000     2.3511 C.3      1  SR09 -0.3232
   4 C4       2.2169    -1.2580     1.9985 C.3      1  SR09 -0.4846
   5 H5      -0.5295    -0.8836     2.1923 H        1  SR09  0.1889
   6 H6      -0.5242     0.8902     2.1810 H        1  SR09  0.1946
   7 H7       1.3805     0.1040     3.4409 H        1  SR09  0.1695
   8 H8       1.9522     0.8873     1.9754 H        1  SR09  0.1772
   9 H9       3.2119    -1.2314     2.4507 H        1  SR09  0.1654
  10 H10      1.7030    -2.1512     2.3660 H        1  SR09  0.1588
  11 H11      2.3417    -1.3651     0.9187 H        1  SR09  0.1836
  12 H12     -1.3260     0.1295    -0.1527 H        1  SR09  0.0866
@BOND
   1    1   12 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    9 1 
@SUBSTRUCTURE
   1  SR09    1
@COMMENT
COMMENT 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C A
@MOLECULE
SR11A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR08 -0.4730
   2 C2       0.0000     0.0000     1.5200 C.3      1  SR08 -0.4730
   3 S3       1.7307     0.0000    -0.5716 S.3      1  SR08 -0.0478
   4 S4      -1.7307     0.0000     2.0919 S.3      1  SR08 -0.0478
   5 H5       1.4569     0.0000    -1.8843 H        1  SR08  0.0953
   6 H6      -1.4565     0.0000     3.4045 H        1  SR08  0.0953
   7 H7      -0.5148    -0.8885    -0.3713 H        1  SR08  0.2128
   8 H8      -0.5148     0.8885    -0.3713 H        1  SR08  0.2128
   9 H9       0.5148    -0.8885     1.8912 H        1  SR08  0.2128
  10 H10      0.5148     0.8885     1.8912 H        1  SR08  0.2128
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    7 1 
   4    1    8 1 
   5    2    4 1 
   6    2    9 1 
   7    2   10 1 
   8    3    5 1 
   9    4    6 1 
@SUBSTRUCTURE
   1  SR08    1
@COMMENT
COMMENT 1,2-ETHANEDITHIOL, ALL TRANS 
@MOLECULE
SR11B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR08 -0.4703
   2 C2       0.0000     0.0000     1.5203 C.3      1  SR08 -0.4703
   3 S3       1.7080     0.0000    -0.6393 S.3      1  SR08 -0.0329
   4 S4       0.7615    -1.5289     2.1595 S.3      1  SR08 -0.0330
   5 H5       1.3701     0.1780    -1.9253 H        1  SR08  0.0868
   6 H6       0.4550    -1.3043     3.4460 H        1  SR08  0.0869
   7 H7      -0.5400    -0.8744    -0.3707 H        1  SR08  0.2116
   8 H8      -0.5155     0.9009    -0.3414 H        1  SR08  0.2048
   9 H9       0.5422     0.8731     1.8909 H        1  SR08  0.2116
  10 H10     -1.0361     0.0600     1.8618 H        1  SR08  0.2048
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    3 1 
   4    1    2 1 
   5    2   10 1 
   6    2    9 1 
   7    2    4 1 
   8    3    5 1 
   9    4    6 1 
@SUBSTRUCTURE
   1  SR08    1
@COMMENT
COMMENT 1,2-ETHANEDITHIOL, HSCC A,A SCCS G
@MOLECULE
SR11C
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0000     0.0000 C.3      1  SR08 -0.4821
   2 C2       0.0000     0.0000     1.5232 C.3      1  SR08 -0.4525
   3 S3       1.6477     0.0000    -0.7634 S.3      1  SR08 -0.0568
   4 S4       0.4961    -1.6403     2.1476 S.3      1  SR08 -0.0644
   5 H5       2.0610    -1.1555    -0.2242 H        1  SR08  0.1166
   6 H6       0.8644    -1.2428     3.3730 H        1  SR08  0.0983
   7 H7      -0.5961    -0.8323    -0.3848 H        1  SR08  0.2113
   8 H8      -0.4716     0.9220    -0.3505 H        1  SR08  0.2098
   9 H9       0.6944     0.7590     1.8881 H        1  SR08  0.2151
  10 H10     -1.0056     0.2359     1.8815 H        1  SR08  0.2046
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    3 1 
   4    1    2 1 
   5    2   10 1 
   6    2    9 1 
   7    2    4 1 
   8    3    5 1 
   9    4    6 1 
@SUBSTRUCTURE
   1  SR08    1
@COMMENT
COMMENT 1,2-ETHANEDITHIOL, HSCC A,G; SCCS G
@MOLECULE
SR12A
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR12  0.1216
   2 C2       0.0000     0.0000     1.8123 C.3      1  SR12 -0.4726
   3 C3       1.3801     0.0000     2.4571 C.3      1  SR12 -0.3010
   4 C4       1.2904    -0.0491     3.9791 C.3      1  SR12 -0.4802
   5 H5      -0.5424    -0.9068     2.1005 H        1  SR12  0.1930
   6 H6      -0.5915     0.8523     2.1671 H        1  SR12  0.1827
   7 H7       1.9332     0.8947     2.1525 H        1  SR12  0.1599
   8 H8       1.9452    -0.8598     2.0833 H        1  SR12  0.1755
   9 H9       2.2851    -0.0491     4.4331 H        1  SR12  0.1678
  10 H10      0.7439     0.8147     4.3693 H        1  SR12  0.1577
  11 H11      0.7701    -0.9523     4.3112 H        1  SR12  0.1597
  12 C1       0.6015     1.6748    -0.3094 C.3      1  SR12 -0.6359
  13 H1      -0.0318     2.4149     0.1858 H        1  SR12  0.1849
  14 H2       1.6364     1.8080     0.0092 H        1  SR12  0.1896
  15 H3       0.5500     1.8419    -1.3869 H        1  SR12  0.1974
@BOND
   1    1   12 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    9 1 
  12   12   15 1 
  13   12   14 1 
  14   12   13 1 
@SUBSTRUCTURE
   1  SR12    1
@COMMENT
COMMENT METHYL PROPYL SULFIDE, CSCC G, SCCC A
@MOLECULE
SR12B
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR12  0.1146
   2 C2       0.0000     0.0000     1.8140 C.3      1  SR12 -0.4721
   3 C3       1.3778     0.0000     2.4707 C.3      1  SR12 -0.3029
   4 C4       2.1834    -1.2615     2.1897 C.3      1  SR12 -0.4826
   5 H5      -0.5459    -0.9046     2.1029 H        1  SR12  0.1926
   6 H6      -0.5919     0.8556     2.1578 H        1  SR12  0.1880
   7 H7       1.2303     0.1087     3.5523 H        1  SR12  0.1633
   8 H8       1.9416     0.8828     2.1502 H        1  SR12  0.1601
   9 H9       3.1541    -1.2255     2.6915 H        1  SR12  0.1608
  10 H10      1.6517    -2.1476     2.5502 H        1  SR12  0.1541
  11 H11      2.3557    -1.3851     1.1186 H        1  SR12  0.1876
  12 C1       0.5798     1.6839    -0.3002 C.3      1  SR12 -0.6351
  13 H1      -0.0682     2.4134     0.1919 H        1  SR12  0.1851
  14 H2       1.6098     1.8317     0.0284 H        1  SR12  0.1887
  15 H3       0.5352     1.8536    -1.3775 H        1  SR12  0.1976
@BOND
   1    1   12 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    9 1 
  12   12   15 1 
  13   12   14 1 
  14   12   13 1 
@SUBSTRUCTURE
   1  SR12    1
@COMMENT
COMMENT METHYL PROPYL SULFIDE, CSCC G-, SCCC G-
@MOLECULE
SR12C
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR12  0.1172
   2 C2       0.0000     0.0000     1.8143 C.3      1  SR12 -0.4517
   3 C3       1.4218     0.0000     2.3669 C.3      1  SR12 -0.3218
   4 C4       2.2089    -1.2636     2.0371 C.3      1  SR12 -0.4827
   5 H5      -0.5405    -0.8821     2.1766 H        1  SR12  0.1795
   6 H6      -0.5342     0.8903     2.1631 H        1  SR12  0.1844
   7 H7       1.3554     0.1138     3.4551 H        1  SR12  0.1662
   8 H8       1.9527     0.8820     1.9924 H        1  SR12  0.1751
   9 H9       3.1965    -1.2383     2.5057 H        1  SR12  0.1627
  10 H10      1.6849    -2.1518     2.4028 H        1  SR12  0.1566
  11 H11      2.3491    -1.3784     0.9601 H        1  SR12  0.1833
  12 C1      -1.7814     0.1231    -0.2648 C.3      1  SR12 -0.6373
  13 H1      -2.3054    -0.7361     0.1599 H        1  SR12  0.1862
  14 H2      -2.1839     1.0429     0.1659 H        1  SR12  0.1855
  15 H3      -1.9553     0.1383    -1.3422 H        1  SR12  0.1966
@BOND
   1    1   12 1 
   2    1    2 1 
   3    2    6 1 
   4    2    5 1 
   5    2    3 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    4   11 1 
  10    4   10 1 
  11    4    9 1 
  12   12   15 1 
  13   12   14 1 
  14   12   13 1 
@SUBSTRUCTURE
   1  SR12    1
@COMMENT
COMMENT METHYL PROPYL SULFIDE, CSCC A, SCCC G
@MOLECULE
SR12D
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0000     0.0000     0.0000 S.3      1  SR12  0.1242
   2 C2       0.0000     0.0000     1.8121 C.3      1  SR12 -0.4529
   3 C3       1.4267     0.0000     2.3455 C.3      1  SR12 -0.3211
   4 C4       1.4589     0.0003     3.8701 C.3      1  SR12 -0.4781
   5 H5      -0.5333    -0.8861     2.1742 H        1  SR12  0.1804
   6 H6      -0.5334     0.8861     2.1743 H        1  SR12  0.1804
   7 H7       1.9557     0.8790     1.9621 H        1  SR12  0.1749
   8 H8       1.9556    -0.8791     1.9623 H        1  SR12  0.1749
   9 H9       2.4872     0.0006     4.2413 H        1  SR12  0.1685
  10 H10      0.9566     0.8848     4.2726 H        1  SR12  0.1589
  11 H11      0.9571    -0.8842     4.2730 H        1  SR12  0.1589
  12 C1      -1.7846     0.0000    -0.2739 C.3      1  SR12 -0.6374
  13 H1      -2.2511    -0.8917     0.1513 H        1  SR12  0.1860
  14 H2      -2.2510     0.8917     0.1512 H        1  SR12  0.1860
  15 H3      -1.9539    -0.0001    -1.3522 H        1  SR12  0.1964
@BOND
   1    1    2 1 
   2    1   12 1 
   3    2    3 1 
   4    2    5 1 
   5    2    6 1 
   6    3    4 1 
   7    3    7 1 
   8    3    8 1 
   9    4    9 1 
  10    4   10 1 
  11    4   11 1 
  12   12   13 1 
  13   12   14 1 
  14   12   15 1 
@SUBSTRUCTURE
   1  SR12    1
@COMMENT
COMMENT METHYL PROPYL SULFIDE, CSCC A, SCCC A
Modified: Wed Nov 25 01:09:00 1998 GMT
Page accessed 13610 times since Sat Apr 17 16:12:29 1999 GMT