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@MOLECULE
AGLYSL01
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -1.6234     1.6965     8.8431 C.3      1  AGLY  0.3310
   2 C2      -1.5438     0.1710     8.8960 C.2      1  AGLY  0.6590
   3 H1      -1.5827     1.7640     6.8094 H        1  AGLY  0.3600
   4 H3      -0.1271     1.8630     7.4736 H        1  AGLY  0.3600
   5 H5      -2.6707     1.9987     8.9343 H        1  AGLY  0.0000
   6 H6      -1.0462     2.1092     9.6756 H        1  AGLY  0.0000
   7 H7      -2.3655     0.3289    10.6732 H        1  AGLY  0.5000
   8 N1      -1.0818     2.2182     7.5784 N.3      1  AGLY -0.9900
   9 O5      -2.0344    -0.3437    10.0478 O.3      1  AGLY -0.6500
  10 O6      -1.0893    -0.5326     8.0048 O.2      1  AGLY -0.5700
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    8 1 
   5    2    9 1 
   6    2   10 2 
   7    3    8 1 
   8    4    8 1 
   9    7    9 1 
@SUBSTRUCTURE
   1  AGLY    1
@COMMENT
COMMENT AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY
@MOLECULE
AMHTAR01
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       6.0329     4.1505     3.0521 O.3      1  CHGB -0.6500
   2 O2       6.0663     6.3454     3.3434 O.2      1  CHGB -0.5700
   3 O3       3.3628     6.5809     2.4858 O.3      1  CHGB -0.6800
   4 O4       3.0917     4.7690     4.8310 O.3      1  CHGB -0.6800
   5 O5       1.4779     4.5967     1.7561 O.2      1  CHGB -0.9000
   6 O6       0.9232     3.6514     3.7696 O.3      1  CHGB -0.9000
   7 C1       5.4114     5.3557     3.0467 C.2      1  CHGB  0.6590
   8 C2       3.9637     5.2827     2.5659 C.3      1  CHGB  0.3410
   9 C3       3.1574     4.3301     3.4494 C.3      1  CHGB  0.1740
  10 C4       1.7124     4.1626     2.9176 C.2      1  CHGB  0.9060
  11 H1       4.0141     4.9061     1.5362 H        1  CHGB  0.0000
  12 H2       3.6146     3.3340     3.4620 H        1  CHGB  0.0000
  13 H3       2.4715     6.3967     2.1130 H        1  CHGB  0.4000
  14 H4       2.1962     4.4581     5.1047 H        1  CHGB  0.4000
  15 H5       6.9144     4.3825     3.4068 H        1  CHGB  0.5000
@BOND
   1    1    7 1 
   2    1   15 1 
   3    2    7 2 
   4    3    8 1 
   5    3   13 1 
   6    4    9 1 
   7    4   14 1 
   8    5   10 2 
   9    6   10 1 
  10    7    8 1 
  11    8    9 1 
  12    8   11 1 
  13    9   10 1 
  14    9   12 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL
@MOLECULE
AMPTRB10
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.1919    -2.5996    15.5208 N.2      1  AMPT -0.1790
   2 C2      -7.3473    -2.9481    16.4744 C.2      1  AMPT  0.7710
   3 N2      -7.0280    -2.0314    17.4497 N.3      1  AMPT -0.9000
   4 N3      -6.8030    -4.1635    16.5533 N.2      1  AMPT -0.6200
   5 C4      -7.1510    -5.0414    15.5932 C.2      1  AMPT  0.4100
   6 N4      -6.4861    -6.2649    15.6298 N.3      1  AMPT -0.9000
   7 C41     -8.0373    -4.7459    14.5496 C.2      1  AMPT  0.3100
   8 N5      -8.3988    -5.6364    13.5890 N.2      1  AMPT -0.6200
   9 C6      -9.2723    -5.2287    12.6323 C.2      1  AMPT  0.1665
  10 C61     -9.6407    -6.2351    11.5828 C.3      1  AMPT  0.1435
  11 C7      -9.7914    -3.9347    12.6414 C.2      1  AMPT  0.1665
  12 C71    -10.7592    -3.4605    11.5968 C.3      1  AMPT  0.1435
  13 N8      -9.4417    -3.0372    13.6053 N.2      1  AMPT -0.6200
  14 C81     -8.5630    -3.4458    14.5572 C.2      1  AMPT  0.6710
  15 H1      -8.6125    -1.6818    15.5170 H        1  AMPT  0.4570
  16 H21     -6.8788    -1.0653    17.1879 H        1  AMPT  0.4000
  17 H22     -6.2924    -2.3987    18.0542 H        1  AMPT  0.4000
  18 H41     -5.9528    -6.4036    16.4824 H        1  AMPT  0.4000
  19 H42     -7.0593    -7.0612    15.3599 H        1  AMPT  0.4000
  20 H61    -10.7172    -6.4303    11.6018 H        1  AMPT  0.0000
  21 H62     -9.1241    -7.1845    11.7587 H        1  AMPT  0.0000
  22 H63     -9.3526    -5.8752    10.5905 H        1  AMPT  0.0000
  23 H71    -11.0461    -2.4198    11.7801 H        1  AMPT  0.0000
  24 H72    -11.6693    -4.0677    11.6153 H        1  AMPT  0.0000
  25 H73    -10.3048    -3.5133    10.6028 H        1  AMPT  0.0000
@BOND
   1    1   15 1 
   2    1   14 2 
   3    1    2 am
   4    2    4 2 
   5    2    3 am
   6    3   17 1 
   7    3   16 1 
   8    4    5 1 
   9    5    7 2 
  10    5    6 1 
  11    6   19 1 
  12    6   18 1 
  13    7   14 1 
  14    7    8 1 
  15    8    9 2 
  16    9   11 1 
  17    9   10 1 
  18   10   22 1 
  19   10   21 1 
  20   10   20 1 
  21   11   13 2 
  22   11   12 1 
  23   12   25 1 
  24   12   24 1 
  25   12   23 1 
  26   13   14 am
@SUBSTRUCTURE
   1  AMPT    1
@COMMENT
COMMENT 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE
@MOLECULE
ARGIND11
   26    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.4236    -3.9134    16.1526 C.2      1  ARGI  0.9060
   2 C2      -7.8705    -3.8619    16.1247 C.3      1  ARGI  0.1640
   3 C3      -7.3586    -3.4410    14.7361 C.3      1  ARGI  0.0000
   4 C4      -7.5729    -4.4157    13.5579 C.3      1  ARGI  0.0000
   5 C5      -8.8860    -4.2251    12.7890 C.3      1  ARGI  0.3276
   6 C6     -11.2501    -4.1623    13.5988 C.2      1  ARGI  1.2000
   7 H1      -7.9647    -5.8794    16.1666 H        1  ARGI  0.3600
   8 H3      -7.5456    -3.1159    16.8598 H        1  ARGI  0.0000
   9 H4      -7.4554    -5.2638    17.5407 H        1  ARGI  0.3600
  10 H6      -7.7736    -2.4595    14.4740 H        1  ARGI  0.0000
  11 H7      -6.2742    -3.2886    14.8304 H        1  ARGI  0.0000
  12 H9      -6.7611    -4.2348    12.8412 H        1  ARGI  0.0000
  13 H10     -7.4716    -5.4570    13.8808 H        1  ARGI  0.0000
  14 H12     -9.0173    -3.1655    12.5477 H        1  ARGI  0.0000
  15 H13     -8.8454    -4.7980    11.8571 H        1  ARGI  0.0000
  16 H14     -9.8566    -5.3053    14.3719 H        1  ARGI  0.4500
  17 H15    -11.0819    -3.0491    11.8990 H        1  ARGI  0.4500
  18 H16    -12.5789    -2.8604    12.7633 H        1  ARGI  0.4500
  19 H17    -11.5793    -4.8989    15.4167 H        1  ARGI  0.4500
  20 H18    -12.9222    -4.0055    14.7891 H        1  ARGI  0.4500
  21 N1      -7.3046    -5.1800    16.5326 N.3      1  ARGI -0.9900
  22 N2     -11.6823    -3.3087    12.6644 N.3      1  ARGI -0.9667
  23 N3     -10.0324    -4.7112    13.5460 N.2      1  ARGI -0.8443
  24 N4     -12.0658    -4.4933    14.5978 N.3      1  ARGI -0.9667
  25 O1      -9.9392    -5.0804    16.0320 O.2      1  ARGI -0.9000
  26 O3     -10.0475    -2.8208    16.1127 O.3      1  ARGI -0.9000
@BOND
   1    1   26 1 
   2    1   25 2 
   3    1    2 1 
   4    2   21 1 
   5    2    8 1 
   6    2    3 1 
   7    3   11 1 
   8    3   10 1 
   9    3    4 1 
  10    4   13 1 
  11    4   12 1 
  12    4    5 1 
  13    5   23 1 
  14    5   15 1 
  15    5   14 1 
  16    6   24 am
  17    6   23 2 
  18    6   22 am
  19    7   21 1 
  20    9   21 1 
  21   16   23 1 
  22   17   22 1 
  23   18   22 1 
  24   19   24 1 
  25   20   24 1 
@SUBSTRUCTURE
   1  ARGI    1
@COMMENT
COMMENT L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG
@MOLECULE
BAOXLM01
    6     5    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.4475    -5.5931    13.3076 O.2      1  CHGB -0.9000
   2 O2      -9.3541    -5.5931    15.4096 O.3      1  CHGB -0.9000
   3 C1      -8.9008    -5.0134    14.3586 C.2      1  CHGB  0.8000
   4 C1F     -8.9008    -3.4540    14.3586 C.2      1  CHGB  0.8000
   5 O1F     -8.4475    -2.8743    13.3076 O.2      1  CHGB -0.9000
   6 O2F     -9.3541    -2.8743    15.4096 O.3      1  CHGB -0.9000
@BOND
   1    1    3 2 
   2    2    3 1 
   3    3    4 1 
   4    4    5 2 
   5    4    6 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT BARIUM OXALATE MONOHYDRATE
@MOLECULE
BBSPRT10
   24    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1    -11.7206    -8.1008    15.0551 BR       1  BBSP -0.1110
   2 S1      -9.2362    -1.6115    11.7041 S.3      1  BBSP -0.3580
   3 S2      -7.3421    -3.5061    16.1557 S.3      1  BBSP  1.4470
   4 O1      -9.1295    -4.1509    12.4379 O.2      1  BBSP -0.5700
   5 O2      -7.8958    -2.5619    17.0995 O.3      1  BBSP -0.6500
   6 O3      -6.0664    -4.1510    16.3659 O.3      1  BBSP -0.6500
   7 N1      -7.2304    -2.7171    14.6762 N.3      1  BBSP -0.8650
   8 C1      -8.9510    -2.9834    12.7050 C.2      1  BBSP  0.6580
   9 C2      -8.3962    -2.1511    13.9087 C.3      1  BBSP  0.3600
  10 C3      -8.0751    -0.9771    12.9464 C.3      1  BBSP  0.2170
  11 C4      -8.5537    -4.7627    15.8442 C.2      1  BBSP -0.0090
  12 C5      -8.1675    -5.9435    15.2018 C.2      1  BBSP -0.1500
  13 C6      -9.1177    -6.9383    14.9634 C.2      1  BBSP -0.1500
  14 C7     -10.4369    -6.7510    15.3784 C.2      1  BBSP  0.1110
  15 C8     -10.8172    -5.5803    16.0366 C.2      1  BBSP -0.1500
  16 C9      -9.8718    -4.5815    16.2766 C.2      1  BBSP -0.1500
  17 H1      -6.4251    -3.0464    14.1407 H        1  BBSP  0.4200
  18 H2      -9.2008    -1.8904    14.6119 H        1  BBSP  0.0000
  19 H31     -7.0365    -0.9493    12.5974 H        1  BBSP  0.0000
  20 H32     -8.3230     0.0106    13.3474 H        1  BBSP  0.0000
  21 H5      -7.1391    -6.0958    14.8821 H        1  BBSP  0.1500
  22 H6      -8.8221    -7.8521    14.4536 H        1  BBSP  0.1500
  23 H8     -11.8433    -5.4410    16.3683 H        1  BBSP  0.1500
  24 H9     -10.1698    -3.6760    16.8011 H        1  BBSP  0.1500
@BOND
   1    1   14 1 
   2    2   10 1 
   3    2    8 1 
   4    3   11 1 
   5    3    7 1 
   6    3    6 1 
   7    3    5 1 
   8    4    8 2 
   9    7   17 1 
  10    7    9 1 
  11    8    9 1 
  12    9   18 1 
  13    9   10 1 
  14   10   20 1 
  15   10   19 1 
  16   11   16 1 
  17   11   12 2 
  18   12   21 1 
  19   12   13 1 
  20   13   22 1 
  21   13   14 2 
  22   14   15 1 
  23   15   23 1 
  24   15   16 2 
  25   16   24 1 
@SUBSTRUCTURE
   1  BBSP    1
@COMMENT
COMMENT (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON
@MOLECULE
BEVJER10
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.5626    -3.4018    13.6992 C.2      1  CHGB -0.0310
   2 C2      -8.2870    -4.8168    13.9343 C.2      1  CHGB -0.0310
   3 C3      -8.4006    -2.5213    12.6800 C.2      1  CHGB  0.1610
   4 C4      -7.8420    -2.8938    11.4184 C.1      1  CHGB  0.4921
   5 N5      -7.4410    -3.2487    10.3907 N.1      1  CHGB -0.5571
   6 C6      -8.9419    -1.1990    12.7078 C.1      1  CHGB  0.4921
   7 N7      -9.4476    -0.1568    12.7430 N.1      1  CHGB -0.5571
   8 C8      -7.3061    -5.6973    13.6137 C.2      1  CHGB  0.1610
   9 C9      -6.1483    -5.3248    12.8632 C.1      1  CHGB  0.4921
  10 N10     -5.1966    -4.9699    12.3053 N.1      1  CHGB -0.5571
  11 C11     -7.2482    -7.0196    14.1526 C.1      1  CHGB  0.4921
  12 N12     -7.2032    -8.0618    14.6575 N.1      1  CHGB -0.5571
  13 C1B     -9.2053    -3.4018    15.0108 C.2      1  CHGB -0.0310
  14 C2B     -9.4809    -4.8168    14.7757 C.2      1  CHGB -0.0310
  15 C3B     -9.3673    -2.5213    16.0300 C.2      1  CHGB  0.1610
  16 C8B    -10.4618    -5.6973    15.0963 C.2      1  CHGB  0.1610
  17 C4B     -9.9259    -2.8938    17.2916 C.1      1  CHGB  0.4921
  18 C6B     -8.8260    -1.1990    16.0022 C.1      1  CHGB  0.4921
  19 C9B    -11.6196    -5.3248    15.8468 C.1      1  CHGB  0.4921
  20 C11B   -10.5197    -7.0196    14.5574 C.1      1  CHGB  0.4921
  21 N5B    -10.3269    -3.2487    18.3193 N.1      1  CHGB -0.5571
  22 N7B     -8.3203    -0.1568    15.9670 N.1      1  CHGB -0.5571
  23 N10B   -12.5713    -4.9699    16.4047 N.1      1  CHGB -0.5571
  24 N12B   -10.5647    -8.0618    14.0525 N.1      1  CHGB -0.5571
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1   13 1 
   4    2    8 2 
   5    2   14 1 
   6    3    4 1 
   7    3    6 1 
   8    4    5 3 
   9    6    7 3 
  10    8    9 1 
  11    8   11 1 
  12    9   10 3 
  13   11   12 3 
  14   13   14 1 
  15   13   15 2 
  16   14   16 2 
  17   15   17 1 
  18   15   18 1 
  19   16   19 1 
  20   16   20 1 
  21   17   21 3 
  22   18   22 3 
  23   19   23 3 
  24   20   24 3 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT
@MOLECULE
BEWCUB
   59    61    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.4601    -4.5425    14.5213 N.3      1  BEWC -0.3940
   2 C2      -8.1473    -4.4467    14.0828 C.2      1  BEWC  0.1234
   3 C3      -7.9618    -5.0830    12.9159 C.2      1  BEWC -0.0822
   4 C4      -9.2455    -5.6722    12.4107 C.3      1  BEWC  0.1382
   5 C5     -10.2040    -5.4037    13.5710 C.3      1  BEWC  0.3630
   6 C6     -11.2033    -4.2688    13.4898 C.2      1  BEWC -0.2400
   7 C7     -10.3129    -3.4839    14.3486 C.2      1  BEWC  0.7010
   8 C8     -12.3860    -4.0450    12.8869 C.2      1  BEWC -0.2454
   9 S9      -6.4387    -5.1715    12.0259 S.2      1  BEWC  0.3880
  10 C10     -5.5544    -6.3431    13.0558 C.2      1  BEWC -0.0940
  11 C11     -5.9147    -7.6330    13.0506 C.2      1  BEWC -0.0410
  12 N12     -5.2880    -8.5778    13.8276 N.3      1  BEWC -0.5390
  13 C13     -5.6988    -9.8981    13.8837 C.2      1  BEWC  0.5690
  14 O14     -6.6875   -10.3451    13.3093 O.2      1  BEWC -0.5700
  15 C15     -4.8365   -10.7609    14.7670 C.3      1  BEWC  0.0610
  16 O16     -6.7786    -5.9093    10.7644 O.2      1  BEWC -0.5000
  17 C17    -13.1350    -2.7421    13.0269 C.3      1  BEWC  0.1382
  18 C18    -13.1091    -5.0480    12.0072 C.3      1  BEWC  0.4182
  19 O19    -12.3381    -6.2441    11.8532 O.3      1  BEWC -0.4300
  20 C20    -12.9335    -7.1782    11.0619 C.2      1  BEWC  0.6590
  21 O21    -14.0265    -7.0600    10.5279 O.2      1  BEWC -0.5700
  22 C22    -12.0496    -8.3811    10.9366 C.3      1  BEWC  0.0610
  23 O23    -10.2700    -2.3231    14.6953 O.2      1  BEWC -0.5700
  24 C24     -7.1266    -3.6904    14.8642 C.2      1  BEWC  0.7056
  25 O25     -5.9639    -3.5412    14.5182 O.2      1  BEWC -0.5700
  26 O26     -7.6699    -3.2326    16.0185 O.3      1  BEWC -0.4300
  27 C27     -6.8102    -2.4243    16.8301 C.3      1  BEWC  0.4235
  28 C28     -6.8193    -0.9896    16.3597 C.2      1  BEWC -0.1435
  29 C29     -5.6228    -0.3478    16.0074 C.2      1  BEWC -0.1500
  30 C30     -5.6308     0.9795    15.5706 C.2      1  BEWC -0.1500
  31 C31     -6.8456     1.6714    15.4844 C.2      1  BEWC  0.1330
  32 C32     -8.0475     1.0441    15.8312 C.2      1  BEWC -0.1500
  33 C33     -8.0283    -0.2823    16.2685 C.2      1  BEWC -0.1500
  34 N34     -6.8579     3.0651    15.0242 N.2      1  BEWC  0.9070
  35 O35     -5.7746     3.5764    14.7045 O.3      1  BEWC -0.5200
  36 O36     -7.9487     3.6524    14.9859 O.2      1  BEWC -0.5200
  37 H1      -9.5681    -5.1885    11.4826 H        1  BEWC  0.0000
  38 H2      -9.1419    -6.7483    12.2370 H        1  BEWC  0.0000
  39 H3     -10.5571    -6.3194    14.0629 H        1  BEWC  0.0000
  40 H4      -4.7422    -5.9900    13.6810 H        1  BEWC  0.1500
  41 H5      -6.7308    -7.9971    12.4261 H        1  BEWC  0.1500
  42 H6      -4.4928    -8.2952    14.3885 H        1  BEWC  0.3700
  43 H7      -3.8377   -10.3338    14.8926 H        1  BEWC  0.0000
  44 H8      -5.3121   -10.8598    15.7462 H        1  BEWC  0.0000
  45 H9      -4.7281   -11.7479    14.3085 H        1  BEWC  0.0000
  46 H10    -14.1282    -2.9217    13.4518 H        1  BEWC  0.0000
  47 H11    -12.6240    -2.0272    13.6771 H        1  BEWC  0.0000
  48 H12    -13.2577    -2.2699    12.0466 H        1  BEWC  0.0000
  49 H13    -14.0734    -5.2957    12.4672 H        1  BEWC  0.0000
  50 H14    -13.2757    -4.6003    11.0198 H        1  BEWC  0.0000
  51 H15    -11.8704    -8.8136    11.9242 H        1  BEWC  0.0000
  52 H16    -12.5438    -9.1308    10.3122 H        1  BEWC  0.0000
  53 H17    -11.1058    -8.0990    10.4633 H        1  BEWC  0.0000
  54 H18     -7.1952    -2.4615    17.8557 H        1  BEWC  0.0000
  55 H19     -5.7970    -2.8432    16.8657 H        1  BEWC  0.0000
  56 H20     -9.0013     1.5629    15.7609 H        1  BEWC  0.1500
  57 H21     -8.9688    -0.7717    16.5219 H        1  BEWC  0.1500
  58 H22     -4.6758    -0.8828    16.0590 H        1  BEWC  0.1500
  59 H23     -4.6897     1.4532    15.2986 H        1  BEWC  0.1500
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    7 am
   4    2    3 2 
   5    2   24 1 
   6    3    4 1 
   7    3    9 1 
   8    4    5 1 
   9    4   37 1 
  10    4   38 1 
  11    5    6 1 
  12    5   39 1 
  13    6    7 1 
  14    6    8 2 
  15    7   23 2 
  16    8   17 1 
  17    8   18 1 
  18    9   10 1 
  19    9   16 2 
  20   10   11 2 
  21   10   40 1 
  22   11   12 1 
  23   11   41 1 
  24   12   13 am
  25   12   42 1 
  26   13   14 2 
  27   13   15 1 
  28   15   43 1 
  29   15   44 1 
  30   15   45 1 
  31   17   46 1 
  32   17   47 1 
  33   17   48 1 
  34   18   19 1 
  35   18   49 1 
  36   18   50 1 
  37   19   20 1 
  38   20   21 2 
  39   20   22 1 
  40   22   51 1 
  41   22   52 1 
  42   22   53 1 
  43   24   25 2 
  44   24   26 1 
  45   26   27 1 
  46   27   28 1 
  47   27   54 1 
  48   27   55 1 
  49   28   29 2 
  50   28   33 1 
  51   29   30 1 
  52   29   58 1 
  53   30   31 2 
  54   30   59 1 
  55   31   32 1 
  56   31   34 1 
  57   32   33 2 
  58   32   56 1 
  59   33   57 1 
  60   34   35 1 
  61   34   36 2 
@SUBSTRUCTURE
   1  BEWC    1
@COMMENT
COMMENT 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER
@MOLECULE
BEWKUJ04
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.6591    -4.9168    12.3108 S.3      1  BEWK  0.8491
   2 O1     -11.3221    -6.1339    11.8625 O.3      1  BEWK -0.6500
   3 O2     -10.7467    -3.8106    11.3483 O.3      1  BEWK -0.6500
   4 N1      -9.1721    -5.1341    12.8512 N.3      1  BEWK -0.2881
   5 N2     -14.0534    -3.0980    16.8966 N.3      1  BEWK -0.9000
   6 N3      -8.3254    -4.2834    10.7925 N.2      1  BEWK -0.1790
   7 C1     -11.6515    -4.3687    13.7041 C.2      1  BEWK -0.0090
   8 C2     -12.3131    -5.3132    14.4873 C.2      1  BEWK -0.1500
   9 C3     -13.0914    -4.8844    15.5654 C.2      1  BEWK -0.1500
  10 C4     -13.1819    -3.5256    15.8868 C.2      1  BEWK  0.1000
  11 C5     -12.5678    -2.5905    15.0460 C.2      1  BEWK -0.1500
  12 C6     -11.7872    -3.0058    13.9638 C.2      1  BEWK -0.1500
  13 C7      -8.1647    -4.9328    11.9710 C.2      1  BEWK  0.1090
  14 C8      -6.8638    -5.3847    12.2626 C.2      1  BEWK -0.1500
  15 C9      -5.8198    -5.1805    11.3600 C.2      1  BEWK -0.1500
  16 C10     -6.0659    -4.5200    10.1636 C.2      1  BEWK -0.1500
  17 C11     -7.3516    -4.0739     9.9031 C.2      1  BEWK  0.2110
  18 H1     -12.2427    -6.3718    14.2519 H        1  BEWK  0.1500
  19 H2     -13.6309    -5.6239    16.1506 H        1  BEWK  0.1500
  20 H3     -12.6972    -1.5268    15.2247 H        1  BEWK  0.1500
  21 H4     -11.3101    -2.2692    13.3249 H        1  BEWK  0.1500
  22 H5     -14.2020    -3.7885    17.6253 H        1  BEWK  0.4000
  23 H6     -13.8293    -2.1812    17.2689 H        1  BEWK  0.4000
  24 H7      -6.6690    -5.9082    13.1980 H        1  BEWK  0.1500
  25 H8      -7.6341    -3.5466     9.0007 H        1  BEWK  0.1500
  26 H9      -5.2670    -4.3551     9.4474 H        1  BEWK  0.1500
  27 H10     -4.8214    -5.5423    11.5954 H        1  BEWK  0.1500
  28 H11     -9.2800    -3.9297    10.6014 H        1  BEWK  0.4570
@BOND
   1    1    7 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    4   13 am
   6    5   23 1 
   7    5   22 1 
   8    5   10 1 
   9    6   28 1 
  10    6   17 1 
  11    6   13 2 
  12    7   12 2 
  13    7    8 1 
  14    8   18 1 
  15    8    9 2 
  16    9   19 1 
  17    9   10 1 
  18   10   11 2 
  19   11   20 1 
  20   11   12 1 
  21   12   21 1 
  22   13   14 1 
  23   14   24 1 
  24   14   15 2 
  25   15   27 1 
  26   15   16 1 
  27   16   26 1 
  28   16   17 2 
  29   17   25 1 
@SUBSTRUCTURE
   1  BEWK    1
@COMMENT
COMMENT 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG
@MOLECULE
BIHKEI01
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.7716    -2.9956    14.2543 O.3      1  BIHK -0.8290
   2 O2      -9.8028    -7.2137    13.9344 O.3      1  BIHK -0.5600
   3 O3     -11.3719    -6.0058    15.2078 O.3      1  BIHK -0.6800
   4 N1      -7.2539    -3.4869    14.6747 N.2      1  BIHK -0.1790
   5 C1      -9.6292    -3.5461    14.3353 C.2      1  BIHK -0.1710
   6 C2      -8.4271    -2.8343    14.5350 C.2      1  BIHK  0.2175
   7 C3      -8.3957    -1.3349    14.6274 C.3      1  BIHK  0.1435
   8 C4      -7.1390    -4.8217    14.6424 C.2      1  BIHK  0.2110
   9 C5      -8.2600    -5.5732    14.4293 C.2      1  BIHK -0.1435
  10 C6      -8.4600    -7.0363    14.4112 C.3      1  BIHK  0.4235
  11 C7     -10.5356    -5.9741    14.0681 C.3      1  BIHK  0.7035
  12 C8      -9.4710    -4.9338    14.2583 C.2      1  BIHK -0.1435
  13 H23    -11.5294    -5.0517    15.3789 H        1  BIHK  0.4000
  14 H3      -6.4222    -2.9264    14.8291 H        1  BIHK  0.4570
  15 H131    -7.3708    -0.9705    14.7516 H        1  BIHK  0.0000
  16 H132    -8.9770    -0.9925    15.4893 H        1  BIHK  0.0000
  17 H133    -8.7971    -0.8855    13.7136 H        1  BIHK  0.0000
  18 H14     -6.1514    -5.2349    14.7979 H        1  BIHK  0.1500
  19 H161    -8.3810    -7.4669    15.4140 H        1  BIHK  0.0000
  20 H162    -7.7751    -7.5428    13.7259 H        1  BIHK  0.0000
  21 H17    -11.1275    -5.8182    13.1610 H        1  BIHK  0.0000
@BOND
   1    1    5 1 
   2    2   11 1 
   3    2   10 1 
   4    3   13 1 
   5    3   11 1 
   6    4   14 1 
   7    4    8 1 
   8    4    6 2 
   9    5   12 2 
  10    5    6 1 
  11    6    7 1 
  12    7   17 1 
  13    7   16 1 
  14    7   15 1 
  15    8   18 1 
  16    8    9 2 
  17    9   12 1 
  18    9   10 1 
  19   10   20 1 
  20   10   19 1 
  21   11   21 1 
  22   11   12 1 
@SUBSTRUCTURE
   1  BIHK    1
@COMMENT
COMMENT PYRIDOXAL
@MOLECULE
BIPDEJ02
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.3726    -4.8729    14.3028 N.3      1  UNCH -0.4691
   2 C1      -7.4540    -5.4673    15.1648 C.2      1  UNCH  0.6900
   3 O1      -6.2769    -5.1266    15.2560 O.2      1  UNCH -0.5700
   4 N2      -7.9411    -6.4832    15.9495 N.3      1  UNCH -0.4900
   5 C2      -9.2361    -6.9297    15.9893 C.2      1  UNCH  0.6156
   6 O2      -9.5985    -7.8228    16.7462 O.2      1  UNCH -0.5700
   7 C3     -10.1544    -6.2466    15.0605 C.2      1  UNCH  0.1639
   8 F1     -11.4404    -6.6419    15.0485 F        1  UNCH -0.1495
   9 C4      -9.6989    -5.2702    14.2769 C.2      1  UNCH -0.0410
  10 C5      -7.8760    -3.7839    13.4619 C.3      1  UNCH  0.5801
  11 C6      -7.7514    -2.4611    14.2152 C.3      1  UNCH  0.0000
  12 C7      -9.0174    -1.7357    13.8330 C.3      1  UNCH  0.0000
  13 C8      -9.2106    -2.1898    12.4054 C.3      1  UNCH  0.2800
  14 O3      -8.7669    -3.5516    12.3542 O.3      1  UNCH -0.5600
  15 H2      -7.2877    -6.9206    16.5806 H        1  UNCH  0.3700
  16 H4     -10.3715    -4.7662    13.5914 H        1  UNCH  0.1500
  17 H5      -6.9029    -4.0825    13.0542 H        1  UNCH  0.0000
  18 H61     -7.6250    -2.5643    15.2967 H        1  UNCH  0.0000
  19 H62     -6.8896    -1.9031    13.8284 H        1  UNCH  0.0000
  20 H71     -9.8487    -2.0846    14.4564 H        1  UNCH  0.0000
  21 H72     -8.9462    -0.6494    13.9298 H        1  UNCH  0.0000
  22 H81    -10.2529    -2.1293    12.0807 H        1  UNCH  0.0000
  23 H82     -8.5928    -1.6065    11.7141 H        1  UNCH  0.0000
@BOND
   1    1    2 am
   2    1    9 1 
   3    1   10 1 
   4    2    3 2 
   5    2    4 am
   6    4    5 am
   7    4   15 1 
   8    5    6 2 
   9    5    7 1 
  10    7    8 1 
  11    7    9 2 
  12    9   16 1 
  13   10   11 1 
  14   10   14 1 
  15   10   17 1 
  16   11   12 1 
  17   11   18 1 
  18   11   19 1 
  19   12   13 1 
  20   12   20 1 
  21   12   21 1 
  22   13   14 1 
  23   13   22 1 
  24   13   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR
@MOLECULE
BIPJUF10
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.5425    -3.1043    14.1621 C.2      1  UNCH  0.0862
   2 C2      -8.1148    -4.3981    13.8468 C.2      1  UNCH  0.1330
   3 C3      -8.7663    -5.5329    14.3545 C.2      1  UNCH -0.1500
   4 C4      -9.8807    -5.3518    15.1832 C.2      1  UNCH  0.1330
   5 C5     -10.3403    -4.0620    15.4919 C.2      1  UNCH -0.1500
   6 C6      -9.6722    -2.9435    14.9786 C.2      1  UNCH -0.1500
   7 C7      -7.8617    -1.8795    13.7040 C.2      1  UNCH  0.6338
   8 O1      -6.5293    -2.0119    13.7657 O.3      1  UNCH -0.6500
   9 O2      -8.4072    -0.8370    13.4034 O.2      1  UNCH -0.5700
  10 N1      -7.0220    -4.6104    12.9179 N.2      1  UNCH  0.9070
  11 O3      -6.0938    -5.3329    13.3019 O.3      1  UNCH -0.5200
  12 O4      -7.1336    -4.1044    11.7939 O.2      1  UNCH -0.5200
  13 N2     -10.5843    -6.5234    15.7239 N.2      1  UNCH  0.9070
  14 O5     -10.1950    -7.6409    15.3605 O.3      1  UNCH -0.5200
  15 O6     -11.5211    -6.3195    16.5070 O.2      1  UNCH -0.5200
  16 H1      -6.1718    -1.1514    13.4541 H        1  UNCH  0.5000
  17 H31     -8.4131    -6.5301    14.0937 H        1  UNCH  0.1500
  18 H51    -11.2117    -3.9100    16.1286 H        1  UNCH  0.1500
  19 H61    -10.0305    -1.9439    15.2269 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2   10 1 
   6    3    4 2 
   7    3   17 1 
   8    4    5 1 
   9    4   13 1 
  10    5    6 2 
  11    5   18 1 
  12    6   19 1 
  13    7    8 1 
  14    7    9 2 
  15    8   16 1 
  16   10   11 1 
  17   10   12 2 
  18   13   14 1 
  19   13   15 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,4-DINITROBENZOIC ACID
@MOLECULE
BIPYCL01
   22    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.9478    -4.8693    16.0403 N.2      1  BIPY -0.1790
   2 C1      -8.5627    -4.6651    14.7565 C.2      1  BIPY  0.3610
   3 C2      -7.2408    -4.9640    14.3971 C.2      1  BIPY -0.1500
   4 C3      -6.3623    -5.4656    15.3546 C.2      1  BIPY -0.1500
   5 C4      -6.8022    -5.6629    16.6573 C.2      1  BIPY -0.1500
   6 C5      -8.1134    -5.3515    16.9823 C.2      1  BIPY  0.2110
   7 N2      -9.6159    -4.6735    12.5923 N.2      1  BIPY -0.1790
   8 C6      -9.5732    -4.1341    13.8355 C.2      1  BIPY  0.3610
   9 C7     -10.4798    -3.1135    14.1554 C.2      1  BIPY -0.1500
  10 C8     -11.4002    -2.6847    13.2019 C.2      1  BIPY -0.1500
  11 C9     -11.4104    -3.2695    11.9420 C.2      1  BIPY -0.1500
  12 C10    -10.4967    -4.2718    11.6548 C.2      1  BIPY  0.2110
  13 H1      -9.9049    -4.6686    16.3421 H        1  BIPY  0.4570
  14 H2      -6.8594    -4.7848    13.3925 H        1  BIPY  0.1500
  15 H3      -5.3269    -5.6928    15.0924 H        1  BIPY  0.1500
  16 H4      -6.1214    -6.0503    17.4155 H        1  BIPY  0.1500
  17 H5      -8.5168    -5.4796    17.9837 H        1  BIPY  0.1500
  18 H6      -8.9750    -5.4237    12.3206 H        1  BIPY  0.4570
  19 H7     -10.4699    -2.6127    15.1228 H        1  BIPY  0.1500
  20 H8     -12.1053    -1.8834    13.4327 H        1  BIPY  0.1500
  21 H9     -12.1231    -2.9378    11.1869 H        1  BIPY  0.1500
  22 H10    -10.4512    -4.7658    10.6875 H        1  BIPY  0.1500
@BOND
   1    1   13 1 
   2    1    6 2 
   3    1    2 1 
   4    2    8 1 
   5    2    3 2 
   6    3   14 1 
   7    3    4 1 
   8    4   15 1 
   9    4    5 2 
  10    5   16 1 
  11    5    6 1 
  12    6   17 1 
  13    7   18 1 
  14    7   12 2 
  15    7    8 1 
  16    8    9 2 
  17    9   19 1 
  18    9   10 1 
  19   10   20 1 
  20   10   11 2 
  21   11   21 1 
  22   11   12 1 
  23   12   22 1 
@SUBSTRUCTURE
   1  BIPY    1
@COMMENT
COMMENT 2,2'-BIPYRIDINIUM DICHLORIDE
@MOLECULE
BITNAT10
   27    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -10.5687    -5.5963    12.7150 C.2      1  BITN  0.0400
   2 C2     -11.4179    -6.2797    11.8290 C.2      1  BITN -0.1500
   3 C3     -12.2309    -5.5254    10.9773 C.2      1  BITN -0.1500
   4 C4     -12.1993    -4.1347    11.0070 C.2      1  BITN -0.1500
   5 C5     -11.3499    -3.4639    11.8932 C.2      1  BITN -0.1500
   6 C6     -10.5199    -4.2005    12.7626 C.2      1  BITN  0.2272
   7 N1      -9.6354    -3.6672    13.6860 N.2      1  BITN -0.5653
   8 C7      -9.0290    -4.6478    14.3222 C.2      1  BITN  0.3021
   9 S1      -9.4636    -6.2345    13.8718 S.3      1  BITN -0.0800
  10 N2      -8.0673    -4.4416    15.3270 N.3      1  BITN  0.6456
  11 C8      -7.5749    -3.2471    15.8388 C.2      1  BITN -0.3316
  12 C9      -6.6518    -3.5865    16.8046 C.2      1  BITN -0.1500
  13 C10     -6.6346    -4.9928    16.8260 C.2      1  BITN  0.1078
  14 N3      -7.4853    -5.5127    15.9380 N.2      1  BITN -0.7068
  15 C11     -5.8170    -5.8845    17.6829 C.3      1  BITN  0.1810
  16 C12     -8.0153    -1.9077    15.3752 C.3      1  BITN  0.1800
  17 H1     -11.4432    -7.3650    11.8052 H        1  BITN  0.1500
  18 H2     -12.8963    -6.0347    10.2830 H        1  BITN  0.1500
  19 H3     -12.8380    -3.5626    10.3379 H        1  BITN  0.1500
  20 H4     -11.3229    -2.3791    11.9188 H        1  BITN  0.1500
  21 H5      -6.0697    -2.9064    17.4114 H        1  BITN  0.1500
  22 H6      -5.1763    -6.5257    17.0688 H        1  BITN  0.0000
  23 H7      -6.4603    -6.5227    18.2971 H        1  BITN  0.0000
  24 H8      -5.1737    -5.3064    18.3539 H        1  BITN  0.0000
  25 H9      -9.0874    -1.7672    15.5445 H        1  BITN  0.0000
  26 H10     -7.4898    -1.1178    15.9225 H        1  BITN  0.0000
  27 H11     -7.7983    -1.7702    14.3113 H        1  BITN  0.0000
@BOND
   1    1    9 1 
   2    1    6 1 
   3    1    2 2 
   4    2   17 1 
   5    2    3 1 
   6    3   18 1 
   7    3    4 2 
   8    4   19 1 
   9    4    5 1 
  10    5   20 1 
  11    5    6 2 
  12    6    7 1 
  13    7    8 2 
  14    8   10 am
  15    8    9 1 
  16   10   14 1 
  17   10   11 1 
  18   11   16 1 
  19   11   12 2 
  20   12   21 1 
  21   12   13 1 
  22   13   15 1 
  23   13   14 2 
  24   15   24 1 
  25   15   23 1 
  26   15   22 1 
  27   16   27 1 
  28   16   26 1 
  29   16   25 1 
@SUBSTRUCTURE
   1  BITN    1
@COMMENT
COMMENT 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE
@MOLECULE
BIYBIU10
   23    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C23     -9.7950    -3.3132    13.7261 C.2      1  BIYB  0.1000
   2 C24     -9.6673    -4.5046    12.9922 C.2      1  BIYB  0.1015
   3 C25    -10.3720    -4.6597    11.7883 C.2      1  BIYB -0.1500
   4 C26    -11.1877    -3.6375    11.3031 C.2      1  BIYB -0.1500
   5 C27    -11.3009    -2.4482    12.0145 C.2      1  BIYB -0.1500
   6 C28    -10.6036    -2.2856    13.2131 C.2      1  BIYB -0.1500
   7 C29     -7.6724    -3.6190    16.8085 C.2      1  BIYB -0.1500
   8 C30     -6.8255    -4.4841    17.5039 C.2      1  BIYB -0.1500
   9 C31     -6.5512    -5.7466    16.9900 C.2      1  BIYB -0.1500
  10 C32     -7.1192    -6.1395    15.7781 C.2      1  BIYB -0.1500
  11 N1      -9.0798    -3.0830    14.9148 N.3      1  BIYB -0.6000
  12 S1      -8.6393    -5.8635    13.5245 S.3      1  BIYB -0.2030
  13 C21     -7.9714    -5.2761    15.0723 C.2      1  BIYB  0.1015
  14 C22     -8.2692    -4.0073    15.5976 C.2      1  BIYB  0.1000
  15 H25    -10.2854    -5.5814    11.2171 H        1  BIYB  0.1500
  16 H26    -11.7264    -3.7694    10.3684 H        1  BIYB  0.1500
  17 H27    -11.9266    -1.6441    11.6358 H        1  BIYB  0.1500
  18 H29     -7.8630    -2.6314    17.2203 H        1  BIYB  0.1500
  19 H30     -6.3771    -4.1685    18.4425 H        1  BIYB  0.1500
  20 H31     -5.8912    -6.4238    17.5258 H        1  BIYB  0.1500
  21 H10     -9.3966    -2.2960    15.4650 H        1  BIYB  0.4000
  22 H1     -10.6948    -1.3431    13.7468 H        1  BIYB  0.1500
  23 H2      -6.8889    -7.1265    15.3830 H        1  BIYB  0.1500
@BOND
   1   13   12 1 
   2   13   10 1 
   3   13   14 2 
   4   14   11 1 
   5   14    7 1 
   6    1   11 1 
   7    1    6 1 
   8    1    2 2 
   9    2   12 1 
  10    2    3 1 
  11    3   15 1 
  12    3    4 2 
  13    4   16 1 
  14    4    5 1 
  15    5   17 1 
  16    5    6 2 
  17    6   22 1 
  18    7   18 1 
  19    7    8 2 
  20    8   19 1 
  21    8    9 1 
  22    9   20 1 
  23    9   10 2 
  24   10   23 1 
  25   11   21 1 
@SUBSTRUCTURE
   1  BIYB    1
@COMMENT
COMMENT PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE)
@MOLECULE
BODKOU
   37    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C10     -8.5960    -3.4175     9.7954 C.3      1  BODK  0.2300
   2 S11     -9.6850    -2.0390    10.1998 S.3      1  BODK -0.3710
   3 C12    -10.6665    -2.7817    11.4188 C.2      1  BODK  0.7320
   4 S13    -11.4860    -1.7486    12.5575 S.3      1  BODK -0.3710
   5 C14    -12.3482    -3.2104    13.1913 C.3      1  BODK  0.5000
   6 N15    -11.6779    -4.3558    12.5736 N.3      1  BODK -0.5770
   7 N16    -10.8750    -4.0630    11.5078 N.2      1  BODK -0.5030
   8 C17    -12.2621    -3.2900    14.7055 C.3      1  BODK  0.0000
   9 H8      -8.0651    -3.7675    10.6844 H        1  BODK  0.0000
  10 H9      -9.1624    -4.2452     9.3599 H        1  BODK  0.0000
  11 H10     -7.8559    -3.0864     9.0618 H        1  BODK  0.0000
  12 H13    -12.7528    -2.4294    15.1737 H        1  BODK  0.0000
  13 H14    -12.7640    -4.1924    15.0729 H        1  BODK  0.0000
  14 H15    -11.2250    -3.3232    15.0593 H        1  BODK  0.0000
  15 H1     -13.3915    -3.1653    12.8621 H        1  BODK  0.0000
  16 H2     -12.3398    -5.1053    12.3623 H        1  BODK  0.3600
  17 N26     -5.0853    -5.2620    16.2061 N.2      1  BODK -0.5653
  18 C27     -3.8111    -5.0836    15.9735 C.2      1  BODK  0.4621
  19 S28     -3.4333    -4.3553    14.4695 S.3      1  BODK -0.0800
  20 C29     -5.1054    -4.2442    14.1131 C.2      1  BODK -0.1100
  21 N30     -2.8504    -5.4608    16.8325 N.3      1  BODK -0.8840
  22 N18     -8.9235    -5.3880    13.4011 N.3      1  BODK -0.8000
  23 C19     -8.1282    -4.4136    13.9479 C.2      1  BODK  0.6300
  24 O20     -8.0343    -3.2839    13.4945 O.2      1  BODK -0.5700
  25 C21     -7.3208    -4.8462    15.1723 C.2      1  BODK  0.5360
  26 N22     -7.8906    -5.3110    16.2513 N.2      1  BODK -0.5130
  27 O23     -9.2910    -5.3087    16.1658 O.3      1  BODK -0.2170
  28 H16     -9.2053    -6.1381    14.0221 H        1  BODK  0.3700
  29 H17     -9.6578    -5.0437    12.7778 H        1  BODK  0.3700
  30 H18     -9.4777    -6.6816    17.7096 H        1  BODK  0.0000
  31 H19     -9.5016    -4.9540    18.1988 H        1  BODK  0.0000
  32 H20    -10.9051    -5.6734    17.3759 H        1  BODK  0.0000
  33 H24     -3.1509    -6.1230    17.5393 H        1  BODK  0.4000
  34 H25     -1.9343    -5.6569    16.4494 H        1  BODK  0.4000
  35 C24     -9.8138    -5.6762    17.4382 C.3      1  BODK  0.2800
  36 C25     -5.8579    -4.7731    15.1482 C.2      1  BODK  0.1412
  37 H3      -5.4406    -3.7978    13.1871 H        1  BODK  0.1500
@BOND
   1    1   11 1 
   2    1   10 1 
   3    1    9 1 
   4    1    2 1 
   5    2    3 1 
   6    3    7 2 
   7    3    4 1 
   8    4    5 1 
   9    5   15 1 
  10    5    8 1 
  11    5    6 1 
  12    6   16 1 
  13    6    7 1 
  14    8   14 1 
  15    8   13 1 
  16    8   12 1 
  17   22   29 1 
  18   22   28 1 
  19   22   23 am
  20   23   25 1 
  21   23   24 2 
  22   25   36 1 
  23   25   26 2 
  24   26   27 1 
  25   27   35 1 
  26   35   32 1 
  27   35   31 1 
  28   35   30 1 
  29   36   20 2 
  30   36   17 1 
  31   17   18 2 
  32   18   21 am
  33   18   19 1 
  34   19   20 1 
  35   20   37 1 
  36   21   34 1 
  37   21   33 1 
@SUBSTRUCTURE
   1  BODK    1
@COMMENT
COMMENT SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX
@MOLECULE
BSALAP01
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1     -4.6487    -2.1650    16.9381 BR       1  BRUR -0.1110
   2 O1      -9.0505    -1.7703    12.8248 O.3      1  BRUR -0.5325
   3 N1      -9.7667    -4.2478    13.5059 N.2      1  BRUR -0.6290
   4 N2     -10.7353    -6.1291    14.5551 N.2      1  BRUR -0.6200
   5 C1      -6.8968    -3.1523    15.4884 C.2      1  BRUR -0.1500
   6 C2      -6.0348    -2.0677    15.6554 C.2      1  BRUR  0.1110
   7 C3      -6.1831    -0.9125    14.8870 C.2      1  BRUR -0.1500
   8 C4      -7.2054    -0.8375    13.9400 C.2      1  BRUR -0.1500
   9 C5      -8.0703    -1.9154    13.7677 C.2      1  BRUR  0.0825
  10 C6      -7.9198    -3.0758    14.5378 C.2      1  BRUR  0.0862
  11 C7      -8.8131    -4.2439    14.3840 C.2      1  BRUR  0.3038
  12 C8     -10.5789    -5.3896    13.4362 C.2      1  BRUR  0.4890
  13 C9     -11.2199    -5.6866    12.2413 C.2      1  BRUR -0.1500
  14 C10    -12.0505    -6.8022    12.1816 C.2      1  BRUR -0.1500
  15 C11    -12.2201    -7.5801    13.3195 C.2      1  BRUR -0.1500
  16 C12    -11.5490    -7.2049    14.4715 C.2      1  BRUR  0.1600
  17 H1      -9.5837    -2.5968    12.8376 H        1  BRUR  0.4500
  18 H2      -6.7708    -4.0460    16.0936 H        1  BRUR  0.1500
  19 H3      -5.5120    -0.0672    15.0170 H        1  BRUR  0.1500
  20 H4      -7.3302     0.0586    13.3379 H        1  BRUR  0.1500
  21 H5      -8.6131    -5.1040    15.0501 H        1  BRUR  0.0600
  22 H6     -11.0730    -5.0553    11.3724 H        1  BRUR  0.1500
  23 H7     -12.5614    -7.0562    11.2575 H        1  BRUR  0.1500
  24 H8     -12.8617    -8.4541    13.3112 H        1  BRUR  0.1500
  25 H9     -11.6527    -7.7775    15.3889 H        1  BRUR  0.1500
@BOND
   1    1    6 1 
   2    2    9 1 
   3    2   17 1 
   4    3   11 2 
   5    3   12 am
   6    4   12 2 
   7    4   16 1 
   8    5    6 2 
   9    5   10 1 
  10    5   18 1 
  11    6    7 1 
  12    7    8 2 
  13    7   19 1 
  14    8    9 1 
  15    8   20 1 
  16    9   10 2 
  17   10   11 1 
  18   11   21 1 
  19   12   13 1 
  20   13   14 2 
  21   13   22 1 
  22   14   15 1 
  23   14   23 1 
  24   15   16 2 
  25   15   24 1 
  26   16   25 1 
@SUBSTRUCTURE
   1  BRUR    1
@COMMENT
COMMENT 4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL
@MOLECULE
BUPSLB10
   38    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -8.7898    -3.1065    14.4282 P        1  UNCH  0.6773
   2 S1     -10.5491    -2.2322    14.4431 S.3      1  UNCH -0.6773
   3 C1      -7.6388    -2.4220    13.1008 C.3      1  UNCH  0.0000
   4 C2      -8.0166    -2.9766    11.7195 C.3      1  UNCH  0.0000
   5 C3      -7.7526    -0.8798    13.0380 C.3      1  UNCH  0.0000
   6 C4      -6.1543    -2.7385    13.3543 C.3      1  UNCH  0.0000
   7 C5      -7.8609    -2.7868    15.9463 C.3      1  UNCH  0.0000
   8 H1      -9.0900    -2.8795    11.5314 H        1  UNCH  0.0000
   9 H2      -7.7510    -4.0332    11.6403 H        1  UNCH  0.0000
  10 H3      -7.4848    -2.4523    10.9172 H        1  UNCH  0.0000
  11 H4      -7.0275    -0.4535    12.3350 H        1  UNCH  0.0000
  12 H5      -7.5707    -0.4305    14.0192 H        1  UNCH  0.0000
  13 H6      -8.7451    -0.5620    12.7044 H        1  UNCH  0.0000
  14 H7      -5.5230    -2.3422    12.5500 H        1  UNCH  0.0000
  15 H8      -5.9685    -3.8097    13.4054 H        1  UNCH  0.0000
  16 H9      -5.8001    -2.2937    14.2889 H        1  UNCH  0.0000
  17 H10     -6.9802    -3.4303    16.0074 H        1  UNCH  0.0000
  18 H11     -8.4690    -2.9654    16.8341 H        1  UNCH  0.0000
  19 H12     -7.5321    -1.7447    15.9861 H        1  UNCH  0.0000
  20 P1A     -8.9782    -5.3609    14.2818 P        1  UNCH  0.6773
  21 S1A     -7.2189    -6.2352    14.2669 S.3      1  UNCH -0.6773
  22 C1A    -10.1292    -6.0454    15.6092 C.3      1  UNCH  0.0000
  23 C5A     -9.9071    -5.6806    12.7637 C.3      1  UNCH  0.0000
  24 C2A     -9.7514    -5.4908    16.9905 C.3      1  UNCH  0.0000
  25 C3A    -10.0154    -7.5876    15.6720 C.3      1  UNCH  0.0000
  26 C4A    -11.6137    -5.7289    15.3557 C.3      1  UNCH  0.0000
  27 H10A   -10.7878    -5.0371    12.7026 H        1  UNCH  0.0000
  28 H11A    -9.2990    -5.5020    11.8759 H        1  UNCH  0.0000
  29 H12A   -10.2359    -6.7227    12.7239 H        1  UNCH  0.0000
  30 H1A     -8.6780    -5.5879    17.1786 H        1  UNCH  0.0000
  31 H2A    -10.0170    -4.4342    17.0697 H        1  UNCH  0.0000
  32 H3A    -10.2832    -6.0151    17.7928 H        1  UNCH  0.0000
  33 H4A    -10.7405    -8.0139    16.3750 H        1  UNCH  0.0000
  34 H5A    -10.1973    -8.0369    14.6908 H        1  UNCH  0.0000
  35 H6A     -9.0229    -7.9054    16.0057 H        1  UNCH  0.0000
  36 H7A    -12.2450    -6.1252    16.1600 H        1  UNCH  0.0000
  37 H8A    -11.7995    -4.6577    15.3046 H        1  UNCH  0.0000
  38 H9A    -11.9679    -6.1737    14.4211 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    7 1 
   4    1   20 1 
   5    3    4 1 
   6    3    5 1 
   7    3    6 1 
   8    4    8 1 
   9    4    9 1 
  10    4   10 1 
  11    5   11 1 
  12    5   12 1 
  13    5   13 1 
  14    6   14 1 
  15    6   15 1 
  16    6   16 1 
  17    7   17 1 
  18    7   18 1 
  19    7   19 1 
  20   20   21 1 
  21   20   22 1 
  22   20   23 1 
  23   22   24 1 
  24   22   25 1 
  25   22   26 1 
  26   23   27 1 
  27   23   28 1 
  28   23   29 1 
  29   24   30 1 
  30   24   31 1 
  31   24   32 1 
  32   25   33 1 
  33   25   34 1 
  34   25   35 1 
  35   26   36 1 
  36   26   37 1 
  37   26   38 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER
@MOLECULE
BUPSLD10
   39    38    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1     -10.5312    -4.1464    15.3751 P        1  BUPS  0.9253
   2 P2      -8.5256    -5.7414    13.1924 P        1  BUPS  0.9253
   3 S1     -12.2754    -4.1015    14.4738 S.3      1  BUPS -0.6773
   4 S2      -7.7101    -7.1766    14.2562 S.3      1  BUPS -0.6773
   5 S3      -8.8240    -3.8895    14.1604 S.3      1  BUPS -0.4960
   6 C11    -10.3800    -2.8077    16.7239 C.3      1  BUPS  0.0000
   7 C12    -10.4375    -1.4079    16.0772 C.3      1  BUPS  0.0000
   8 C13    -11.5341    -2.9140    17.7405 C.3      1  BUPS  0.0000
   9 C14     -9.0523    -2.9288    17.4958 C.3      1  BUPS  0.0000
  10 C15    -10.3053    -5.6703    16.3223 C.3      1  BUPS  0.0000
  11 C21     -7.5037    -5.3240    11.6382 C.3      1  BUPS  0.0000
  12 C22     -6.1311    -4.7551    12.0545 C.3      1  BUPS  0.0000
  13 C23     -7.2611    -6.5823    10.7811 C.3      1  BUPS  0.0000
  14 C24     -8.2131    -4.2774    10.7580 C.3      1  BUPS  0.0000
  15 C25    -10.1093    -6.2502    12.4829 C.3      1  BUPS  0.0000
  16 H121    -9.6171    -1.2609    15.3685 H        1  BUPS  0.0000
  17 H122   -10.3670    -0.6178    16.8334 H        1  BUPS  0.0000
  18 H123   -11.3735    -1.2603    15.5300 H        1  BUPS  0.0000
  19 H131   -11.4543    -2.1391    18.5117 H        1  BUPS  0.0000
  20 H132   -11.5327    -3.8828    18.2476 H        1  BUPS  0.0000
  21 H133   -12.5084    -2.7957    17.2574 H        1  BUPS  0.0000
  22 H141    -8.1882    -2.8580    16.8298 H        1  BUPS  0.0000
  23 H142    -8.9840    -3.8823    18.0271 H        1  BUPS  0.0000
  24 H143    -8.9564    -2.1326    18.2431 H        1  BUPS  0.0000
  25 H151   -11.0455    -5.7487    17.1225 H        1  BUPS  0.0000
  26 H152    -9.3101    -5.7207    16.7693 H        1  BUPS  0.0000
  27 H153   -10.4392    -6.5425    15.6779 H        1  BUPS  0.0000
  28 H221    -5.5736    -5.4694    12.6681 H        1  BUPS  0.0000
  29 H222    -6.2395    -3.8364    12.6386 H        1  BUPS  0.0000
  30 H223    -5.5163    -4.5195    11.1784 H        1  BUPS  0.0000
  31 H231    -6.6656    -6.3462     9.8917 H        1  BUPS  0.0000
  32 H232    -6.7224    -7.3527    11.3405 H        1  BUPS  0.0000
  33 H233    -8.2025    -7.0207    10.4386 H        1  BUPS  0.0000
  34 H241    -8.4130    -3.3537    11.3077 H        1  BUPS  0.0000
  35 H242    -9.1691    -4.6528    10.3821 H        1  BUPS  0.0000
  36 H243    -7.6018    -4.0148     9.8868 H        1  BUPS  0.0000
  37 H251    -9.9790    -7.0849    11.7894 H        1  BUPS  0.0000
  38 H252   -10.5901    -5.4297    11.9458 H        1  BUPS  0.0000
  39 H253   -10.7865    -6.5922    13.2693 H        1  BUPS  0.0000
@BOND
   1    1    3 1 
   2    1    5 1 
   3    1    6 1 
   4    1   10 1 
   5    2    4 1 
   6    2    5 1 
   7    2   11 1 
   8    2   15 1 
   9    6    7 1 
  10    6    8 1 
  11    6    9 1 
  12    7   16 1 
  13    7   17 1 
  14    7   18 1 
  15    8   19 1 
  16    8   20 1 
  17    8   21 1 
  18    9   22 1 
  19    9   23 1 
  20    9   24 1 
  21   10   25 1 
  22   10   26 1 
  23   10   27 1 
  24   11   12 1 
  25   11   13 1 
  26   11   14 1 
  27   12   28 1 
  28   12   29 1 
  29   12   30 1 
  30   13   31 1 
  31   13   32 1 
  32   13   33 1 
  33   14   34 1 
  34   14   35 1 
  35   14   36 1 
  36   15   37 1 
  37   15   38 1 
  38   15   39 1 
@SUBSTRUCTURE
   1  BUPS    1
@COMMENT
COMMENT BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE
@MOLECULE
BUYTIY10
   31    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.2133    -3.9879    17.7745 N.2      1  BUYT -0.5653
   2 C2      -7.6687    -5.2548    17.9193 C.2      1  BUYT  0.0772
   3 C3      -7.2324    -5.7713    16.7094 C.2      1  BUYT -0.3016
   4 N4      -7.5427    -4.7974    15.8239 N.3      1  BUYT  0.4632
   5 N5      -7.3935    -4.5656    14.4704 N.3      1  BUYT -0.6291
   6 C6      -7.9332    -3.2758    14.3325 C.2      1  BUYT -0.0500
   7 C7      -8.3281    -2.7464    15.5140 C.2      1  BUYT  0.1100
   8 C8      -8.0879    -3.7363    16.4955 C.2      1  BUYT  0.1415
   9 C9      -8.9138    -1.4778    15.7008 C.1      1  BUYT  0.4921
  10 N9      -9.3982    -0.4294    15.8197 N.1      1  BUYT -0.5571
  11 C1_     -7.6603    -5.6813    13.5734 C.3      1  BUYT  0.6491
  12 C2_     -9.1228    -6.1739    13.5879 C.3      1  BUYT  0.2800
  13 O2_     -9.2051    -7.6086    13.4386 O.3      1  BUYT -0.6800
  14 C3_     -9.7015    -5.5339    12.3391 C.3      1  BUYT  0.2800
  15 O3_    -10.7950    -6.2848    11.8181 O.3      1  BUYT -0.6800
  16 C4_     -8.5016    -5.5257    11.4016 C.3      1  BUYT  0.2800
  17 C5_     -8.5892    -4.4580    10.3103 C.3      1  BUYT  0.2800
  18 O5_     -8.7853    -3.1596    10.8723 O.3      1  BUYT -0.6800
  19 O1_     -7.3378    -5.3061    12.2229 O.3      1  BUYT -0.5600
  20 H2      -7.6109    -5.7217    18.8954 H        1  BUYT  0.1500
  21 H3      -6.7422    -6.6948    16.4431 H        1  BUYT  0.1500
  22 H6      -8.0045    -2.8374    13.3437 H        1  BUYT  0.1500
  23 H1_     -6.9842    -6.5068    13.8270 H        1  BUYT  0.0000
  24 H2_     -9.6914    -5.9161    14.4862 H        1  BUYT  0.0000
  25 H21     -8.9537    -8.0042    14.2935 H        1  BUYT  0.4000
  26 H3_    -10.0473    -4.5203    12.5658 H        1  BUYT  0.0000
  27 H31    -10.6173    -7.2152    12.0703 H        1  BUYT  0.4000
  28 H4_     -8.3812    -6.5031    10.9173 H        1  BUYT  0.0000
  29 H51_    -9.4231    -4.6671     9.6331 H        1  BUYT  0.0000
  30 H52_    -7.6567    -4.4300     9.7373 H        1  BUYT  0.0000
  31 H5_     -8.7938    -2.5319    10.1281 H        1  BUYT  0.4000
@BOND
   1    1    2 1 
   2    1    8 2 
   3    2    3 2 
   4    2   20 1 
   5    3    4 1 
   6    3   21 1 
   7    4    5 1 
   8    4    8 am
   9    5    6 1 
  10    5   11 1 
  11    6    7 2 
  12    6   22 1 
  13    7    8 1 
  14    7    9 1 
  15    9   10 3 
  16   11   12 1 
  17   11   19 1 
  18   11   23 1 
  19   12   13 1 
  20   12   14 1 
  21   12   24 1 
  22   13   25 1 
  23   14   15 1 
  24   14   16 1 
  25   14   26 1 
  26   15   27 1 
  27   16   17 1 
  28   16   19 1 
  29   16   28 1 
  30   17   18 1 
  31   17   29 1 
  32   17   30 1 
  33   18   31 1 
@SUBSTRUCTURE
   1  BUYT    1
@COMMENT
COMMENT 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE
@MOLECULE
BUYTOE10
   31    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.5207    -4.0012    13.4853 N.3      1  BUYT -0.5531
   2 C2     -10.5818    -4.5487    12.7493 C.2      1  BUYT -0.0500
   3 C3     -10.5524    -4.0667    11.4900 C.2      1  BUYT -0.1810
   4 N4      -9.4803    -3.1921    11.4233 N.3      1  BUYT  0.6006
   5 N5      -8.9102    -2.3851    10.5127 N.2      1  BUYT -0.7068
   6 C6      -7.9031    -1.8194    11.2006 C.2      1  BUYT  0.1388
   7 C7      -7.8200    -2.2593    12.5453 C.2      1  BUYT  0.0190
   8 C8      -8.8517    -3.1450    12.6528 C.2      1  BUYT -0.0676
   9 C9      -6.8770    -1.8817    13.5362 C.1      1  BUYT  0.5381
  10 N9      -6.0954    -1.5915    14.3440 N.1      1  BUYT -0.5571
  11 C1_     -9.2822    -4.0785    14.9174 C.3      1  BUYT  0.6491
  12 C2_    -10.0033    -2.9513    15.6782 C.3      1  BUYT  0.2800
  13 O2_     -9.2699    -1.7313    15.7649 O.3      1  BUYT -0.6800
  14 C3_    -10.1853    -3.5883    17.0428 C.3      1  BUYT  0.2800
  15 O3_     -8.9359    -3.4785    17.7462 O.3      1  BUYT -0.6800
  16 C4_    -10.4824    -5.0396    16.6857 C.3      1  BUYT  0.2800
  17 C5_    -11.9706    -5.3020    16.4440 C.3      1  BUYT  0.2800
  18 O5_    -12.1656    -6.6770    16.1189 O.3      1  BUYT -0.6800
  19 O1_     -9.7862    -5.3239    15.4471 O.3      1  BUYT -0.5600
  20 H2     -11.2720    -5.2467    13.2007 H        1  BUYT  0.1500
  21 H3     -11.1916    -4.2528    10.6465 H        1  BUYT  0.1500
  22 H6      -7.2655    -1.1075    10.6901 H        1  BUYT  0.1500
  23 H1_     -8.2035    -4.0590    15.1158 H        1  BUYT  0.0000
  24 H2_    -10.9772    -2.7334    15.2249 H        1  BUYT  0.0000
  25 H21     -8.5705    -1.8868    16.4350 H        1  BUYT  0.4000
  26 H3_    -10.9514    -3.1005    17.6521 H        1  BUYT  0.0000
  27 H31     -9.0420    -3.9100    18.6142 H        1  BUYT  0.4000
  28 H4_    -10.0931    -5.7389    17.4336 H        1  BUYT  0.0000
  29 H51_   -12.3575    -4.7142    15.6061 H        1  BUYT  0.0000
  30 H52_   -12.5614    -5.0763    17.3365 H        1  BUYT  0.0000
  31 H5_    -11.4625    -6.9111    15.4812 H        1  BUYT  0.4000
@BOND
   1    1   11 1 
   2    1    8 1 
   3    1    2 1 
   4    2   20 1 
   5    2    3 2 
   6    3   21 1 
   7    3    4 1 
   8    4    8 1 
   9    4    5 1 
  10    5    6 2 
  11    6   22 1 
  12    6    7 1 
  13    7    9 1 
  14    7    8 2 
  15    9   10 3 
  16   11   23 1 
  17   11   19 1 
  18   11   12 1 
  19   12   24 1 
  20   12   14 1 
  21   12   13 1 
  22   13   25 1 
  23   14   26 1 
  24   14   16 1 
  25   14   15 1 
  26   15   27 1 
  27   16   28 1 
  28   16   19 1 
  29   16   17 1 
  30   17   30 1 
  31   17   29 1 
  32   17   18 1 
  33   18   31 1 
@SUBSTRUCTURE
   1  BUYT    1
@COMMENT
COMMENT 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE
@MOLECULE
BUYXEY10
   38    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -9.6187    -5.3039    18.9959 O.2      1  UNCH -0.5700
   2 C1      -8.4428    -5.3599    18.6669 C.2      1  UNCH  0.5700
   3 N1      -7.9571    -5.0316    17.4330 N.3      1  UNCH -0.7301
   4 C2      -8.8270    -4.6770    16.3191 C.3      1  UNCH  0.3611
   5 C3      -8.2388    -5.3352    15.0549 C.2      1  UNCH  0.5690
   6 O2      -7.0620    -5.6873    14.9861 O.2      1  UNCH -0.5700
   7 C4      -8.9168    -3.1582    16.1152 C.3      1  UNCH  0.0000
   8 C5      -9.6496    -2.4597    17.2587 C.3      1  UNCH  0.2300
   9 S1      -9.7903    -0.6619    16.9680 S.3      1  UNCH -0.4600
  10 C6     -11.1162    -0.6545    15.7360 C.3      1  UNCH  0.2300
  11 N2      -9.1260    -5.4672    14.0072 N.3      1  UNCH -0.7301
  12 C7      -8.6574    -5.8451    12.6673 C.3      1  UNCH  0.3611
  13 C8      -9.7418    -6.6385    11.9084 C.3      1  UNCH  0.0000
  14 C9     -10.1365    -7.9066    12.6760 C.3      1  UNCH  0.0000
  15 C10     -9.2820    -7.0337    10.5010 C.3      1  UNCH  0.0000
  16 C11     -8.3387    -4.5244    11.9606 C.2      1  UNCH  0.6590
  17 O3      -7.3034    -4.6077    11.1037 O.3      1  UNCH -0.6500
  18 O4      -8.9437    -3.4711    12.1083 O.2      1  UNCH -0.5700
  19 H1      -9.4311    -2.9568    15.1685 H        1  UNCH  0.0000
  20 H2     -10.6402    -6.0153    11.8048 H        1  UNCH  0.0000
  21 H3      -7.6444    -5.6803    19.3566 H        1  UNCH  0.0600
  22 H4      -7.1963    -3.6982    10.7542 H        1  UNCH  0.5000
  23 H5     -10.8900    -8.4775    12.1226 H        1  UNCH  0.0000
  24 H6     -10.5666    -7.6648    13.6532 H        1  UNCH  0.0000
  25 H7      -6.9830    -5.2238    17.2136 H        1  UNCH  0.3700
  26 H8      -9.8239    -5.1007    16.4914 H        1  UNCH  0.0000
  27 H9      -7.7345    -6.4286    12.7628 H        1  UNCH  0.0000
  28 H10     -9.9648    -4.8981    14.0340 H        1  UNCH  0.3700
  29 H11     -7.9047    -2.7436    16.0134 H        1  UNCH  0.0000
  30 H12     -9.0944    -2.5809    18.1937 H        1  UNCH  0.0000
  31 H13    -10.7845    -1.1175    14.8039 H        1  UNCH  0.0000
  32 H14     -9.1215    -6.1530     9.8718 H        1  UNCH  0.0000
  33 H15    -10.6487    -2.8807    17.4104 H        1  UNCH  0.0000
  34 H16     -9.2701    -8.5574    12.8367 H        1  UNCH  0.0000
  35 H17    -11.3967     0.3804    15.5220 H        1  UNCH  0.0000
  36 H18    -11.9965    -1.1783    16.1174 H        1  UNCH  0.0000
  37 H19    -10.0387    -7.6499    10.0031 H        1  UNCH  0.0000
  38 H20     -8.3490    -7.6064    10.5346 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    2    3 am
   3    2   21 1 
   4    3    4 1 
   5    3   25 1 
   6    4    5 1 
   7    4    7 1 
   8    4   26 1 
   9    5    6 2 
  10    5   11 am
  11    7    8 1 
  12    7   19 1 
  13    7   29 1 
  14    8    9 1 
  15    8   30 1 
  16    8   33 1 
  17    9   10 1 
  18   10   31 1 
  19   10   35 1 
  20   10   36 1 
  21   11   12 1 
  22   11   28 1 
  23   12   13 1 
  24   12   16 1 
  25   12   27 1 
  26   13   14 1 
  27   13   15 1 
  28   13   20 1 
  29   14   23 1 
  30   14   24 1 
  31   14   34 1 
  32   15   32 1 
  33   15   37 1 
  34   15   38 1 
  35   16   17 1 
  36   16   18 2 
  37   17   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL
@MOLECULE
BYITOT02
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.7918    -6.4924    15.6850 O.3      1  BUYX -0.2870
   2 S2     -11.0024    -4.8493    15.4979 S.3      1  BUYX -0.1340
   3 C3     -10.2546    -4.7067    13.8769 C.2      1  BUYX  0.6410
   4 N4     -10.5183    -5.7297    12.9609 N.3      1  BUYX -0.7882
   5 C5     -10.6687    -7.1263    13.3964 C.3      1  BUYX  0.3691
   6 C6     -11.4672    -7.2479    14.6864 C.3      1  BUYX  0.2800
   7 N7      -9.5194    -3.6878    13.5346 N.2      1  BUYX -0.6610
   8 C8      -9.3306    -2.6693    14.4317 C.2      1  BUYX  0.6948
   9 O9     -10.1666    -1.8015    14.6565 O.2      1  BUYX -0.5700
  10 C10     -8.0000    -2.6159    15.1126 C.2      1  BUYX  0.0862
  11 C11     -7.7798    -1.6487    16.1028 C.2      1  BUYX -0.1500
  12 C12     -6.5488    -1.5807    16.7581 C.2      1  BUYX -0.1500
  13 C13     -5.5326    -2.4764    16.4274 C.2      1  BUYX -0.1500
  14 C14     -5.7431    -3.4404    15.4416 C.2      1  BUYX -0.1500
  15 C15     -6.9733    -3.5118    14.7838 C.2      1  BUYX -0.1500
  16 C16    -10.0157    -5.5824    11.5961 C.3      1  BUYX  0.3691
  17 H51     -9.6660    -7.5457    13.5462 H        1  BUYX  0.0000
  18 H52    -11.1658    -7.7146    12.6168 H        1  BUYX  0.0000
  19 H61    -11.4907    -8.2928    15.0127 H        1  BUYX  0.0000
  20 H62    -12.5061    -6.9147    14.5662 H        1  BUYX  0.0000
  21 H11     -8.5681    -0.9465    16.3675 H        1  BUYX  0.1500
  22 H12     -6.3845    -0.8288    17.5260 H        1  BUYX  0.1500
  23 H13     -4.5743    -2.4220    16.9384 H        1  BUYX  0.1500
  24 H14     -4.9483    -4.1360    15.1840 H        1  BUYX  0.1500
  25 H15     -7.1189    -4.2653    14.0144 H        1  BUYX  0.1500
  26 H161    -8.9284    -5.7102    11.5709 H        1  BUYX  0.0000
  27 H162   -10.4654    -6.3262    10.9295 H        1  BUYX  0.0000
  28 H163   -10.2688    -4.5976    11.1887 H        1  BUYX  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    2    3 1 
   4    3    4 am
   5    3    7 2 
   6    4    5 1 
   7    4   16 1 
   8    5    6 1 
   9    5   17 1 
  10    5   18 1 
  11    6   19 1 
  12    6   20 1 
  13    7    8 am
  14    8    9 2 
  15    8   10 1 
  16   10   11 2 
  17   10   15 1 
  18   11   12 1 
  19   11   21 1 
  20   12   13 2 
  21   12   22 1 
  22   13   14 1 
  23   13   23 1 
  24   14   15 2 
  25   14   24 1 
  26   15   25 1 
  27   16   26 1 
  28   16   27 1 
  29   16   28 1 
@SUBSTRUCTURE
   1  BUYX    1
@COMMENT
COMMENT 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A
@MOLECULE
CABWEH10
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -7.0844    -3.3914    16.7311 S.3      1  CABW  1.0896
   2 C10     -9.9453    -3.1879    12.9717 C.2      1  CABW -0.1500
   3 O1      -5.8165    -4.0882    16.6163 O.3      1  CABW -0.6500
   4 O2      -7.1910    -2.1352    17.4498 O.3      1  CABW -0.6500
   5 C1      -7.7753    -3.1792    15.0950 C.3      1  CABW  0.2434
   6 C2      -8.9459    -4.1234    15.0696 C.2      1  CABW -0.1666
   7 C3      -9.2089    -4.7795    16.2133 C.2      1  CABW -0.2882
   8 C4      -8.3038    -4.5264    17.3761 C.3      1  CABW  0.2434
   9 C5      -9.7437    -4.2725    13.8381 C.2      1  CABW  0.0284
  10 C6     -10.2958    -5.5133    13.4817 C.2      1  CABW -0.1500
  11 C7     -11.0358    -5.6617    12.3048 C.2      1  CABW -0.1500
  12 C8     -11.2321    -4.5718    11.4623 C.2      1  CABW -0.1500
  13 C9     -10.6865    -3.3353    11.7949 C.2      1  CABW -0.1500
  14 H11     -7.0137    -3.4457    14.3580 H        1  CABW  0.0000
  15 H12     -8.0771    -2.1343    14.9909 H        1  CABW  0.0000
  16 H3     -10.0401    -5.4655    16.3330 H        1  CABW  0.1500
  17 H41     -7.8042    -5.4398    17.7050 H        1  CABW  0.0000
  18 H42     -8.8368    -4.0512    18.2021 H        1  CABW  0.0000
  19 H6     -10.1444    -6.3903    14.1067 H        1  CABW  0.1500
  20 H7     -11.4536    -6.6312    12.0455 H        1  CABW  0.1500
  21 H8     -11.8071    -4.6861    10.5471 H        1  CABW  0.1500
  22 H9     -10.8384    -2.4814    11.1392 H        1  CABW  0.1500
  23 H10     -9.5465    -2.2029    13.2005 H        1  CABW  0.1500
@BOND
   1    1    8 1 
   2    1    5 1 
   3    1    4 1 
   4    1    3 1 
   5    2   23 1 
   6    2   13 2 
   7    2    9 1 
   8    5   15 1 
   9    5   14 1 
  10    5    6 1 
  11    6    9 1 
  12    6    7 2 
  13    7   16 1 
  14    7    8 1 
  15    8   18 1 
  16    8   17 1 
  17    9   10 2 
  18   10   19 1 
  19   10   11 1 
  20   11   20 1 
  21   11   12 2 
  22   12   21 1 
  23   12   13 1 
  24   13   22 1 
@SUBSTRUCTURE
   1  CABW    1
@COMMENT
COMMENT 3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C)
@MOLECULE
CAFORM07
    4     3    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C2      -8.7373    -4.0353    14.5626 C.2      1  CAFO  1.0203
   2 O3      -7.9790    -4.9254    15.0311 O.2      1  CAFO -0.9000
   3 O4      -9.7818    -3.5089    15.0304 O.3      1  CAFO -0.9000
   4 H2      -8.4244    -3.6375    13.5384 H        1  CAFO -0.2203
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    4 1 
@SUBSTRUCTURE
   1  CAFO    1
@COMMENT
COMMENT CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM)
@MOLECULE
CAGREH10
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.7453    -6.2525    15.2519 S.3      1  CAFO  1.6674
   2 S2     -11.2747    -3.7074    16.0917 S.3      1  CAFO  1.6717
   3 O1      -9.3678    -5.4906    14.8964 O.3      1  CAFO -0.3337
   4 O2     -11.7976    -5.0837    15.4923 O.3      1  CAFO -0.3674
   5 O3     -11.1523    -6.9569    14.0514 O.3      1  CAFO -0.6500
   6 O4     -10.5567    -6.9795    16.4885 O.3      1  CAFO -0.6500
   7 O5     -12.3679    -2.7619    16.0293 O.3      1  CAFO -0.6500
   8 O6     -10.5886    -3.9631    17.3378 O.3      1  CAFO -0.6500
   9 N1     -10.1958    -3.3194    14.9648 N.2      1  CAFO -0.6380
  10 C1      -9.3428    -4.1953    14.5717 C.2      1  CAFO  0.5138
  11 C2      -8.2070    -3.8794    13.6713 C.2      1  CAFO  0.0862
  12 C3      -8.0537    -2.5625    13.2144 C.2      1  CAFO -0.1500
  13 C4      -6.9974    -2.2297    12.3636 C.2      1  CAFO -0.1500
  14 C5      -6.0886    -3.2075    11.9641 C.2      1  CAFO -0.1500
  15 C6      -6.2325    -4.5188    12.4138 C.2      1  CAFO -0.1500
  16 C7      -7.2875    -4.8573    13.2652 C.2      1  CAFO -0.1500
  17 H3      -8.7505    -1.7817    13.5133 H        1  CAFO  0.1500
  18 H4      -6.8836    -1.2064    12.0129 H        1  CAFO  0.1500
  19 H5      -5.2662    -2.9468    11.3017 H        1  CAFO  0.1500
  20 H6      -5.5207    -5.2796    12.1006 H        1  CAFO  0.1500
  21 H7      -7.3684    -5.8892    13.5979 H        1  CAFO  0.1500
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    5 1 
   4    1    6 1 
   5    2    4 1 
   6    2    7 1 
   7    2    8 1 
   8    2    9 1 
   9    3   10 1 
  10    9   10 2 
  11   10   11 1 
  12   11   12 2 
  13   11   16 1 
  14   12   13 1 
  15   12   17 1 
  16   13   14 2 
  17   13   18 1 
  18   14   15 1 
  19   14   19 1 
  20   15   16 2 
  21   15   20 1 
  22   16   21 1 
@SUBSTRUCTURE
   1  CAFO    1
@COMMENT
COMMENT 6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE
@MOLECULE
CALXES20
   27    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1     -11.0292    -5.8950    13.7243 N.3      1  CALX -0.8530
   2 C1     -11.3292    -4.4836    14.0370 C.3      1  CALX  0.5640
   3 C2     -12.1765    -4.4381    15.2995 C.3      1  CALX  0.0000
   4 C3     -10.0616    -3.6026    14.1499 C.2      1  CALX  0.5690
   5 O1      -9.7805    -2.7801    13.2798 O.2      1  CALX -0.5700
   6 N2      -9.2778    -3.7953    15.2686 N.3      1  CALX -0.7301
   7 C4      -7.9950    -3.1042    15.4292 C.3      1  CALX  0.3611
   8 C5      -6.8871    -4.1333    15.2090 C.2      1  CALX  0.5690
   9 O2      -6.3019    -4.6704    16.1451 O.2      1  CALX -0.5700
  10 N3      -6.7401    -4.5149    13.8830 N.3      1  CALX -0.7301
  11 C6      -6.7959    -5.9615    13.6204 C.3      1  CALX  0.1941
  12 C7      -8.2534    -6.4417    13.6277 C.2      1  CALX  0.9060
  13 O3      -8.8543    -6.5721    14.7450 O.2      1  CALX -0.9000
  14 O4      -8.8941    -6.4172    12.5299 O.3      1  CALX -0.9000
  15 H1     -10.3751    -6.3177    14.4304 H        1  CALX  0.4500
  16 H2     -11.8021    -6.5385    13.5767 H        1  CALX  0.4500
  17 H3     -10.3855    -5.9826    12.8936 H        1  CALX  0.4500
  18 H4     -12.4036    -3.4027    15.5755 H        1  CALX  0.0000
  19 H5     -11.6667    -4.9026    16.1508 H        1  CALX  0.0000
  20 H6     -13.1263    -4.9634    15.1514 H        1  CALX  0.0000
  21 H7     -11.9179    -4.1085    13.1924 H        1  CALX  0.0000
  22 H8      -9.2761    -4.7408    15.6626 H        1  CALX  0.3700
  23 H9      -7.9384    -2.7332    16.4564 H        1  CALX  0.0000
  24 H10     -7.8883    -2.2673    14.7338 H        1  CALX  0.0000
  25 H11     -7.2946    -3.9818    13.2199 H        1  CALX  0.3700
  26 H12     -6.2184    -6.5053    14.3745 H        1  CALX  0.0000
  27 H13     -6.3484    -6.1314    12.6366 H        1  CALX  0.0000
@BOND
   1    1    2 1 
   2    1   15 1 
   3    1   16 1 
   4    1   17 1 
   5    2    3 1 
   6    2    4 1 
   7    2   21 1 
   8    3   18 1 
   9    3   19 1 
  10    3   20 1 
  11    4    5 2 
  12    4    6 am
  13    6    7 1 
  14    6   22 1 
  15    7    8 1 
  16    7   23 1 
  17    7   24 1 
  18    8    9 2 
  19    8   10 am
  20   10   11 1 
  21   10   25 1 
  22   11   12 1 
  23   11   26 1 
  24   11   27 1 
  25   12   13 2 
  26   12   14 1 
@SUBSTRUCTURE
   1  CALX    1
@COMMENT
COMMENT L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY
@MOLECULE
CAMALD03
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -7.5941    -3.5863    14.4239 C.2      1  CAMA  0.9060
   2 C2      -8.7777    -4.4242    14.8322 C.3      1  CAMA -0.2120
   3 C3      -9.9333    -4.1879    13.8950 C.2      1  CAMA  0.9060
   4 O1      -7.1751    -2.7696    15.3077 O.2      1  CAMA -0.9000
   5 O2      -7.0173    -3.8790    13.3337 O.3      1  CAMA -0.9000
   6 O3     -10.3579    -5.2221    13.2837 O.3      1  CAMA -0.9000
   7 O4     -10.4880    -3.0484    13.9246 O.2      1  CAMA -0.9000
   8 H21     -9.0950    -4.1811    15.8529 H        1  CAMA  0.0000
   9 H22     -8.4815    -5.4796    14.8291 H        1  CAMA  0.0000
@BOND
   1    1    5 1 
   2    1    4 2 
   3    1    2 1 
   4    2    9 1 
   5    2    8 1 
   6    2    3 1 
   7    3    7 2 
   8    3    6 1 
@SUBSTRUCTURE
   1  CAMA    1
@COMMENT
COMMENT CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY)
@MOLECULE
CEFMEN
   50    53    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.7747     9.1942     7.3740 S.3      1  CEFM -0.4470
   2 S2       6.1928    10.3546    14.7781 S.3      1  CEFM -0.0800
   3 S3       0.5782     7.0155     3.4380 S.3      1  CEFM -0.2860
   4 O1       6.7133     7.4541     6.7534 O.2      1  CEFM -0.5700
   5 O2       5.5406     5.6595     4.4164 O.2      1  CEFM -0.5700
   6 O3       5.1947     7.6005     3.3569 O.3      1  CEFM -0.6500
   7 O4       3.8266     8.7650    10.9777 O.2      1  CEFM -0.5700
   8 O5       4.8532    11.6091     8.8862 O.3      1  CEFM -0.2170
   9 N1       4.3756     7.1940     6.6501 N.3      1  CEFM -0.3940
  10 N2       5.3199     8.9618     9.2418 N.3      1  CEFM -0.6550
  11 N3       5.3040    11.8065    10.1972 N.2      1  CEFM -0.5130
  12 N4       6.1695    12.0295    12.8402 N.2      1  CEFM -0.5653
  13 N5       7.0125    12.8983    14.8303 N.3      1  CEFM -0.8840
  14 N6      -0.0297     4.3569     3.5876 N.3      1  CEFM  0.3140
  15 N7       0.5450     3.1655     3.8278 N.2      1  CEFM -0.4180
  16 N8       1.8268     3.4357     4.0395 N.2      1  CEFM  0.0000
  17 N9       2.0706     4.7854     3.9404 N.2      1  CEFM -0.3381
  18 C1       1.8644     8.4667     5.9823 C.3      1  CEFM  0.3682
  19 C2       2.7695     7.7631     4.9893 C.2      1  CEFM -0.2764
  20 C3       3.9762     7.2552     5.3443 C.2      1  CEFM  0.1234
  21 C4       3.5910     7.6255     7.7915 C.3      1  CEFM  0.4420
  22 C5       4.9334     7.6886     8.5857 C.3      1  CEFM  0.2780
  23 C6       5.5941     7.4036     7.2070 C.2      1  CEFM  0.5770
  24 C7       4.9518     6.7228     4.3491 C.2      1  CEFM  0.7056
  25 C8       4.6914     9.3985    10.3886 C.2      1  CEFM  0.6300
  26 C9       5.2008    10.7357    10.9366 C.2      1  CEFM  0.5360
  27 C10      4.8585    12.8649     8.2157 C.3      1  CEFM  0.2800
  28 C11      5.6331    10.8410    12.3346 C.2      1  CEFM  0.1412
  29 C12      5.5795     9.8209    13.2695 C.2      1  CEFM -0.1100
  30 C13      6.4810    11.9023    14.1035 C.2      1  CEFM  0.4621
  31 C14      2.2439     7.7461     3.5651 C.3      1  CEFM  0.3682
  32 C15      0.9140     5.3389     3.6638 C.2      1  CEFM  0.2425
  33 C16     -1.4348     4.4495     3.3089 C.3      1  CEFM  0.2556
  34 H11      1.3448     9.2990     5.4960 H        1  CEFM  0.0000
  35 H12      1.1081     7.7749     6.3679 H        1  CEFM  0.0000
  36 H31      5.9150     7.1599     2.8575 H        1  CEFM  0.5000
  37 H41      2.9100     6.8480     8.1562 H        1  CEFM  0.0000
  38 H51      5.0727     6.8461     9.2763 H        1  CEFM  0.0000
  39 H21      5.8776     9.6556     8.7465 H        1  CEFM  0.3700
  40 H103     5.8734    13.2729     8.1843 H        1  CEFM  0.0000
  41 H121     5.2140     8.8098    13.1571 H        1  CEFM  0.1500
  42 H510     7.4024    13.6586    14.2837 H        1  CEFM  0.4000
  43 H520     7.5756    12.6401    15.6309 H        1  CEFM  0.4000
  44 H141     2.8820     7.2060     2.8626 H        1  CEFM  0.0000
  45 H142     2.1812     8.7782     3.2022 H        1  CEFM  0.0000
  46 H1       4.5081    12.7106     7.1919 H        1  CEFM  0.0000
  47 H2       4.1842    13.5650     8.7183 H        1  CEFM  0.0000
  48 H4      -1.9061     5.0611     4.0822 H        1  CEFM  0.0000
  49 H5      -1.5685     4.9021     2.3233 H        1  CEFM  0.0000
  50 H6      -1.8768     3.4495     3.3140 H        1  CEFM  0.0000
@BOND
   1    1   18 1 
   2    1   21 1 
   3    2   29 1 
   4    2   30 1 
   5    3   31 1 
   6    3   32 1 
   7    4   23 2 
   8    5   24 2 
   9    6   24 1 
  10    6   36 1 
  11    7   25 2 
  12    8   11 1 
  13    8   27 1 
  14    9   20 1 
  15    9   21 1 
  16    9   23 am
  17   10   22 1 
  18   10   25 am
  19   10   39 1 
  20   11   26 2 
  21   12   28 1 
  22   12   30 2 
  23   13   30 am
  24   13   42 1 
  25   13   43 1 
  26   14   15 1 
  27   14   32 am
  28   14   33 1 
  29   15   16 2 
  30   16   17 1 
  31   17   32 2 
  32   18   19 1 
  33   18   34 1 
  34   18   35 1 
  35   19   20 2 
  36   19   31 1 
  37   20   24 1 
  38   21   22 1 
  39   21   37 1 
  40   22   23 1 
  41   22   38 1 
  42   25   26 1 
  43   26   28 1 
  44   27   40 1 
  45   27   46 1 
  46   27   47 1 
  47   28   29 2 
  48   29   41 1 
  49   31   44 1 
  50   31   45 1 
  51   33   48 1 
  52   33   49 1 
  53   33   50 1 
@SUBSTRUCTURE
   1  CEFM    1
@COMMENT
COMMENT 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO)
@MOLECULE
CETROI01
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.1245    -2.8069    15.6056 S.3      1  UNCH -0.4600
   2 C1      -8.7529    -1.5871    15.4788 C.3      1  UNCH  0.4300
   3 C2      -7.3994    -2.3087    15.6646 C.3      1  UNCH  0.2800
   4 O1      -7.1412    -3.2893    14.6431 O.3      1  UNCH -0.5600
   5 C3      -8.0594    -4.3980    14.6933 C.3      1  UNCH  0.2800
   6 C4      -7.5921    -5.4254    13.6549 C.3      1  UNCH  0.2800
   7 C5      -8.5592    -6.6104    13.5784 C.3      1  UNCH  0.2800
   8 C6      -9.9863    -6.1015    13.3479 C.3      1  UNCH  0.2800
   9 O2     -10.3550    -5.1530    14.3696 O.3      1  UNCH -0.5600
  10 C7      -9.5107    -4.0007    14.3666 C.3      1  UNCH  0.5100
  11 C8      -8.8142    -0.8361    14.2101 C.1      1  UNCH  0.3571
  12 N1      -8.8581    -0.2519    13.2077 N.1      1  UNCH -0.5571
  13 C9      -6.2172    -1.3396    15.6642 C.3      1  UNCH  0.0000
  14 O3      -6.2859    -5.9191    13.9956 O.3      1  UNCH -0.6800
  15 O4      -8.1463    -7.4838    12.5275 O.3      1  UNCH -0.6800
  16 C10    -11.0040    -7.2457    13.3940 C.3      1  UNCH  0.2800
  17 O5     -12.3211    -6.7211    13.2100 O.3      1  UNCH -0.6800
  18 H1      -8.8928    -0.8817    16.3060 H        1  UNCH  0.0000
  19 H2      -7.3883    -2.8189    16.6380 H        1  UNCH  0.0000
  20 H3      -7.9863    -4.8651    15.6857 H        1  UNCH  0.0000
  21 H4      -7.4837    -4.9571    12.6683 H        1  UNCH  0.0000
  22 H5      -8.5045    -7.1802    14.5147 H        1  UNCH  0.0000
  23 H6     -10.0760    -5.6074    12.3712 H        1  UNCH  0.0000
  24 H7      -9.5773    -3.5104    13.3882 H        1  UNCH  0.0000
  25 H8      -6.3466    -0.5523    16.4128 H        1  UNCH  0.0000
  26 H9      -6.0725    -0.8782    14.6816 H        1  UNCH  0.0000
  27 H10     -5.2901    -1.8797    15.8873 H        1  UNCH  0.0000
  28 H11    -10.8181    -7.9851    12.6099 H        1  UNCH  0.0000
  29 H12    -10.9890    -7.7484    14.3667 H        1  UNCH  0.0000
  30 H13     -5.7293    -5.1248    14.1218 H        1  UNCH  0.4000
  31 H14     -7.1878    -7.6263    12.6675 H        1  UNCH  0.4000
  32 H15    -12.3944    -5.9707    13.8311 H        1  UNCH  0.4000
@BOND
   1    1    2 1 
   2    1   10 1 
   3    2    3 1 
   4    2   11 1 
   5    2   18 1 
   6    3    4 1 
   7    3   13 1 
   8    3   19 1 
   9    4    5 1 
  10    5    6 1 
  11    5   10 1 
  12    5   20 1 
  13    6    7 1 
  14    6   14 1 
  15    6   21 1 
  16    7    8 1 
  17    7   15 1 
  18    7   22 1 
  19    8    9 1 
  20    8   16 1 
  21    8   23 1 
  22    9   10 1 
  23   10   24 1 
  24   11   12 3 
  25   13   25 1 
  26   13   26 1 
  27   13   27 1 
  28   14   30 1 
  29   15   31 1 
  30   16   17 1 
  31   16   28 1 
  32   16   29 1 
  33   17   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA
@MOLECULE
CEWCUC10
   35    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -8.3178    -2.6921    13.5710 P        1  UNCH  1.1170
   2 O1      -7.2438    -1.7268    13.0951 O.3      1  UNCH -0.7000
   3 C1      -9.7762    -2.6024    12.5128 C.2      1  UNCH -0.1390
   4 C2     -10.1555    -1.3540    11.9941 C.2      1  UNCH -0.1500
   5 C3     -11.2840    -1.2316    11.1834 C.2      1  UNCH -0.1500
   6 C4     -12.0469    -2.3565    10.8794 C.2      1  UNCH -0.1500
   7 C5     -11.6809    -3.6031    11.3834 C.2      1  UNCH -0.1500
   8 C6     -10.5516    -3.7271    12.1954 C.2      1  UNCH -0.1500
   9 C7      -7.7113    -4.3910    13.5447 C.2      1  UNCH -0.1390
  10 C8      -6.8470    -4.7810    12.5093 C.2      1  UNCH -0.1500
  11 C9      -6.3635    -6.0876    12.4379 C.2      1  UNCH -0.1500
  12 C10     -6.7371    -7.0207    13.4022 C.2      1  UNCH -0.1500
  13 C11     -7.5910    -6.6475    14.4383 C.2      1  UNCH -0.1500
  14 C12     -8.0760    -5.3400    14.5108 C.2      1  UNCH -0.1500
  15 C13     -8.8264    -2.3058    15.2582 C.2      1  UNCH -0.1390
  16 C14     -7.8557    -1.8556    16.1673 C.2      1  UNCH -0.1500
  17 C15     -8.1974    -1.5585    17.4867 C.2      1  UNCH -0.1500
  18 C16     -9.5150    -1.7062    17.9136 C.2      1  UNCH -0.1500
  19 C17    -10.4905    -2.1481    17.0219 C.2      1  UNCH -0.1500
  20 C18    -10.1498    -2.4462    15.7010 C.2      1  UNCH -0.1500
  21 H10     -9.5581    -0.4721    12.2224 H        1  UNCH  0.1500
  22 H11    -11.5638    -0.2591    10.7861 H        1  UNCH  0.1500
  23 H12    -12.9244    -2.2624    10.2448 H        1  UNCH  0.1500
  24 H13    -12.2739    -4.4814    11.1400 H        1  UNCH  0.1500
  25 H14    -10.2859    -4.7112    12.5730 H        1  UNCH  0.1500
  26 H15     -6.5456    -4.0534    11.7567 H        1  UNCH  0.1500
  27 H16     -5.6923    -6.3745    11.6324 H        1  UNCH  0.1500
  28 H17     -6.3578    -8.0380    13.3491 H        1  UNCH  0.1500
  29 H18     -7.8766    -7.3754    15.1938 H        1  UNCH  0.1500
  30 H19     -8.7381    -5.0738    15.3308 H        1  UNCH  0.1500
  31 H20     -6.8251    -1.7311    15.8368 H        1  UNCH  0.1500
  32 H21     -7.4359    -1.2077    18.1786 H        1  UNCH  0.1500
  33 H22     -9.7826    -1.4714    18.9406 H        1  UNCH  0.1500
  34 H23    -11.5198    -2.2567    17.3551 H        1  UNCH  0.1500
  35 H24    -10.9301    -2.7860    15.0248 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    9 1 
   4    1   15 1 
   5    3    4 2 
   6    3    8 1 
   7    4    5 1 
   8    4   21 1 
   9    5    6 2 
  10    5   22 1 
  11    6    7 1 
  12    6   23 1 
  13    7    8 2 
  14    7   24 1 
  15    8   25 1 
  16    9   10 2 
  17    9   14 1 
  18   10   11 1 
  19   10   26 1 
  20   11   12 2 
  21   11   27 1 
  22   12   13 1 
  23   12   28 1 
  24   13   14 2 
  25   13   29 1 
  26   14   30 1 
  27   15   16 2 
  28   15   20 1 
  29   16   17 1 
  30   16   31 1 
  31   17   18 2 
  32   17   32 1 
  33   18   19 1 
  34   18   33 1 
  35   19   20 2 
  36   19   34 1 
  37   20   35 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI
@MOLECULE
CEWVIJ10
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.1068    -2.8222    15.4864 O.2      1  UNCH -0.5700
   2 O2      -6.9403    -2.0574    12.1918 O.2      1  UNCH -0.5700
   3 N1      -8.5421    -2.4095    13.8467 N.3      1  UNCH -0.4201
   4 N2      -9.4581    -4.6030    14.1781 N.3      1  UNCH -0.4231
   5 N3      -7.1893    -4.9348    11.5521 N.3      1  UNCH  0.0332
   6 N4      -8.5669    -6.2956    12.6507 N.2      1  UNCH -0.5653
   7 C1      -9.4153    -3.2581    14.5608 C.2      1  UNCH  0.6900
   8 C2      -8.6540    -5.0302    13.1477 C.2      1  UNCH  0.2902
   9 C3      -7.8224    -4.1777    12.4933 C.2      1  UNCH -0.2366
  10 C4      -7.7049    -2.7995    12.7993 C.2      1  UNCH  0.7150
  11 C5      -7.6728    -6.2107    11.6856 C.2      1  UNCH  0.0365
  12 C6      -8.5148    -1.0209    14.2617 C.3      1  UNCH  0.3001
  13 C7     -10.3321    -5.5408    14.8795 C.3      1  UNCH  0.3001
  14 C8      -9.5898    -6.4164    15.9080 C.3      1  UNCH  0.0000
  15 C9     -10.5352    -7.4884    16.4536 C.3      1  UNCH  0.0000
  16 C10     -9.0187    -5.5917    17.0627 C.3      1  UNCH  0.0000
  17 H1      -6.4979    -4.6105    10.8878 H        1  UNCH  0.2700
  18 H2      -7.3382    -7.0258    11.0569 H        1  UNCH  0.1500
  19 H3      -8.1906    -0.9701    15.3063 H        1  UNCH  0.0000
  20 H4      -9.5263    -0.6073    14.1932 H        1  UNCH  0.0000
  21 H5      -7.8418    -0.4139    13.6511 H        1  UNCH  0.0000
  22 H6     -11.1391    -4.9889    15.3765 H        1  UNCH  0.0000
  23 H7     -10.8159    -6.1732    14.1238 H        1  UNCH  0.0000
  24 H8      -8.7542    -6.9269    15.4134 H        1  UNCH  0.0000
  25 H9     -10.9192    -8.1172    15.6433 H        1  UNCH  0.0000
  26 H10    -11.3907    -7.0391    16.9695 H        1  UNCH  0.0000
  27 H11    -10.0159    -8.1410    17.1635 H        1  UNCH  0.0000
  28 H12     -8.2629    -4.8840    16.7083 H        1  UNCH  0.0000
  29 H13     -8.5357    -6.2410    17.8010 H        1  UNCH  0.0000
  30 H14     -9.8045    -5.0260    17.5744 H        1  UNCH  0.0000
@BOND
   1    1    7 2 
   2    2   10 2 
   3    3    7 am
   4    3   10 am
   5    3   12 1 
   6    4    7 am
   7    4    8 1 
   8    4   13 1 
   9    5    9 1 
  10    5   11 am
  11    5   17 1 
  12    6    8 1 
  13    6   11 2 
  14    8    9 2 
  15    9   10 1 
  16   11   18 1 
  17   12   19 1 
  18   12   20 1 
  19   12   21 1 
  20   13   14 1 
  21   13   22 1 
  22   13   23 1 
  23   14   15 1 
  24   14   16 1 
  25   14   24 1 
  26   15   25 1 
  27   15   26 1 
  28   15   27 1 
  29   16   28 1 
  30   16   29 1 
  31   16   30 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-ISOBUTYL-1-METHYLXANTHINE
@MOLECULE
CEWYIM30
   22    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -7.4915    -7.1235    13.8985 O.3      1  CEWY -0.5325
   2 O2      -7.7075    -5.0341    17.4065 O.3      1  CEWY -0.5325
   3 C1      -8.5912    -4.9542    14.0512 C.2      1  CEWY  0.0000
   4 C2      -8.1283    -6.0822    13.3007 C.2      1  CEWY  0.0825
   5 C3      -8.3567    -6.1167    11.9266 C.2      1  CEWY -0.1500
   6 C4      -9.0564    -5.0703    11.2860 C.2      1  CEWY -0.1500
   7 C5      -9.5384    -3.9735    12.0090 C.2      1  CEWY -0.1500
   8 C6      -9.2843    -3.9408    13.4170 C.2      1  CEWY  0.0000
   9 C7      -8.7213    -4.2187    15.3460 C.2      1  CEWY  0.0000
  10 C8      -8.4605    -4.1128    16.7497 C.2      1  CEWY  0.0825
  11 C9      -8.9777    -3.0253    17.4508 C.2      1  CEWY -0.1500
  12 C10     -9.7248    -2.0285    16.7853 C.2      1  CEWY -0.1500
  13 C11     -9.9664    -2.1032    15.4090 C.2      1  CEWY -0.1500
  14 C12     -9.4441    -3.2325    14.7019 C.2      1  CEWY  0.0000
  15 H1      -7.7048    -7.0890    14.8455 H        1  CEWY  0.4500
  16 H2      -7.1830    -5.5082    16.7404 H        1  CEWY  0.4500
  17 H3      -8.0037    -6.9639    11.3436 H        1  CEWY  0.1500
  18 H4      -9.2278    -5.1248    10.2130 H        1  CEWY  0.1500
  19 H5     -10.0842    -3.1679    11.5310 H        1  CEWY  0.1500
  20 H6      -8.7935    -2.9367    18.5187 H        1  CEWY  0.1500
  21 H7     -10.1116    -1.1857    17.3544 H        1  CEWY  0.1500
  22 H8     -10.5310    -1.3407    14.8846 H        1  CEWY  0.1500
@BOND
   1    1   15 1 
   2    1    4 1 
   3    2   16 1 
   4    2   10 1 
   5    3    9 1 
   6    3    8 1 
   7    3    4 2 
   8    4    5 1 
   9    5   17 1 
  10    5    6 2 
  11    6   18 1 
  12    6    7 1 
  13    7   19 1 
  14    7    8 2 
  15    8   14 1 
  16    9   14 1 
  17    9   10 2 
  18   10   11 1 
  19   11   20 1 
  20   11   12 2 
  21   12   21 1 
  22   12   13 1 
  23   13   22 1 
  24   13   14 2 
@SUBSTRUCTURE
   1  CEWY    1
@COMMENT
COMMENT 1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A
@MOLECULE
CIHWUL10
   17    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -9.9153    -6.3245    16.0386 O.3      1  UNCH -0.2960
   2 O2      -7.1386    -4.2024    14.6412 O.3      1  UNCH -0.2960
   3 O3      -9.7007    -2.1219    12.8319 O.3      1  UNCH -0.2960
   4 C1      -9.8302    -5.1785    16.8884 C.3      1  UNCH -0.0520
   5 C2      -8.6761    -5.5926    16.0086 C.3      1  UNCH  0.0480
   6 C3      -8.3572    -4.9601    14.6704 C.3      1  UNCH  0.0480
   7 C4      -8.3499    -3.4637    14.4246 C.3      1  UNCH  0.0480
   8 C5      -8.4695    -2.8345    13.0525 C.3      1  UNCH  0.0480
   9 C6      -9.4685    -3.2654    12.0066 C.3      1  UNCH -0.0520
  10 H1     -10.4119    -4.3077    16.6144 H        1  UNCH  0.1000
  11 H2      -9.7474    -5.3494    17.9543 H        1  UNCH  0.1000
  12 H3      -7.8339    -6.0659    16.5064 H        1  UNCH  0.1000
  13 H4      -8.5399    -5.5980    13.8102 H        1  UNCH  0.1000
  14 H5      -8.6723    -2.8296    15.2458 H        1  UNCH  0.1000
  15 H6      -7.5683    -2.3476    12.6893 H        1  UNCH  0.1000
  16 H7     -10.0717    -4.1454    12.1891 H        1  UNCH  0.1000
  17 H8      -9.2258    -3.0920    10.9657 H        1  UNCH  0.1000
@BOND
   1    1    4 1 
   2    1    5 1 
   3    2    6 1 
   4    2    7 1 
   5    3    8 1 
   6    3    9 1 
   7    4    5 1 
   8    4   10 1 
   9    4   11 1 
  10    5    6 1 
  11    5   12 1 
  12    6    7 1 
  13    6   13 1 
  14    7    8 1 
  15    7   14 1 
  16    8    9 1 
  17    8   15 1 
  18    9   16 1 
  19    9   17 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2.3,4.5,6-TRIANHYDRO-D-IDITOL
@MOLECULE
CIJXOI10
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C7      -9.8417    -5.6394    14.0667 C.3      1  CIJX  0.3461
   2 C8     -10.4457    -5.1425    15.3990 C.3      1  CIJX  0.0000
   3 C9     -10.0295    -3.6623    15.6502 C.3      1  CIJX  0.0000
   4 C10     -9.1658    -3.1809    14.4574 C.3      1  CIJX  0.1220
   5 C11     -8.0053    -4.1447    14.3571 C.2      1  CIJX  0.2780
   6 C12     -9.9968    -3.3525    13.1892 C.2      1  CIJX  0.4480
   7 C13    -10.3872    -4.7948    12.9021 C.3      1  CIJX  0.0610
   8 C14    -11.2377    -2.7649    15.9061 C.3      1  CIJX  0.0000
   9 C15     -6.5745    -3.7716    14.4691 C.3      1  CIJX  0.0610
  10 N7      -8.3665    -5.3636    14.1551 N.2      1  CIJX -0.1461
  11 O12    -10.2877    -2.4229    12.4513 O.2      1  CIJX -0.5700
  12 H1      -7.6745    -6.1156    14.0694 H        1  CIJX  0.4000
  13 H7      -9.9841    -6.7125    13.9138 H        1  CIJX  0.0000
  14 H81    -10.0799    -5.7604    16.2295 H        1  CIJX  0.0000
  15 H82    -11.5364    -5.2542    15.3804 H        1  CIJX  0.0000
  16 H9      -9.4090    -3.6388    16.5571 H        1  CIJX  0.0000
  17 H10     -8.8197    -2.1504    14.5685 H        1  CIJX  0.0000
  18 H131   -11.4768    -4.8688    12.8383 H        1  CIJX  0.0000
  19 H132    -9.9358    -5.0953    11.9506 H        1  CIJX  0.0000
  20 H141   -11.7794    -3.0981    16.7976 H        1  CIJX  0.0000
  21 H142   -10.9216    -1.7298    16.0723 H        1  CIJX  0.0000
  22 H143   -11.9399    -2.7751    15.0663 H        1  CIJX  0.0000
  23 H151    -6.3291    -3.0539    13.6810 H        1  CIJX  0.0000
  24 H152    -5.9147    -4.6389    14.3772 H        1  CIJX  0.0000
  25 H153    -6.4035    -3.2972    15.4397 H        1  CIJX  0.0000
@BOND
   1    1   13 1 
   2    1   10 1 
   3    1    7 1 
   4    1    2 1 
   5    2   15 1 
   6    2   14 1 
   7    2    3 1 
   8    3   16 1 
   9    3    8 1 
  10    3    4 1 
  11    4   17 1 
  12    4    6 1 
  13    4    5 1 
  14    5   10 2 
  15    5    9 1 
  16    6   11 2 
  17    6    7 1 
  18    7   19 1 
  19    7   18 1 
  20    8   22 1 
  21    8   21 1 
  22    8   20 1 
  23    9   25 1 
  24    9   24 1 
  25    9   23 1 
  26   10   12 1 
@SUBSTRUCTURE
   1  CIJX    1
@COMMENT
COMMENT 3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE (
@MOLECULE
CIKSEU10
   20    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.3291    -5.7922    12.9144 N.2      1  CIKS -0.6210
   2 C2      -7.9271    -6.6596    13.6745 C.2      1  CIKS  0.6010
   3 N3      -8.9013    -6.3929    14.6104 N.2      1  CIKS -0.6610
   4 C3      -9.2559    -5.1450    14.7439 C.2      1  CIKS  0.4856
   5 C4     -10.3030    -4.7560    15.7315 C.2      1  CIKS  0.0794
   6 C5     -10.5851    -3.4403    15.7795 C.2      1  CIKS  0.0210
   7 N6     -10.0125    -2.4345    15.0202 N.2      1  CIKS -0.6210
   8 C6      -9.0944    -2.8010    14.1590 C.2      1  CIKS  0.4856
   9 C7      -8.4579    -1.7386    13.3249 C.2      1  CIKS -0.1356
  10 C8      -7.5213    -2.1394    12.4512 C.2      1  CIKS -0.1500
  11 C9      -7.1443    -3.5355    12.3216 C.2      1  CIKS -0.1500
  12 C91     -7.7257    -4.4887    13.0803 C.2      1  CIKS  0.2710
  13 N9      -8.7015    -4.1251    14.0005 N.3      1  CIKS -0.2000
  14 C10    -10.9490    -5.7087    16.5554 C.1      1  CIKS  0.4921
  15 N11    -11.5038    -6.4552    17.2501 N.1      1  CIKS -0.5571
  16 H8     -11.3411    -3.0834    16.4789 H        1  CIKS  0.1500
  17 H6      -8.7699    -0.7116    13.4552 H        1  CIKS  0.1500
  18 H5      -7.0169    -1.4205    11.8123 H        1  CIKS  0.1500
  19 H4      -6.3796    -3.7957    11.5961 H        1  CIKS  0.1500
  20 H2      -7.6374    -7.7196    13.5727 H        1  CIKS  0.0600
@BOND
   1    1   12 1 
   2    1    2 2 
   3    2   20 1 
   4    2    3 am
   5    3    4 2 
   6    4   13 am
   7    4    5 1 
   8    5   14 1 
   9    5    6 2 
  10    6   16 1 
  11    6    7 1 
  12    7    8 2 
  13    8   13 am
  14    8    9 1 
  15    9   17 1 
  16    9   10 2 
  17   10   18 1 
  18   10   11 1 
  19   11   19 1 
  20   11   12 2 
  21   12   13 1 
  22   14   15 3 
@SUBSTRUCTURE
   1  CIKS    1
@COMMENT
COMMENT 4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE
@MOLECULE
CILBII
   35    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -10.4876    -4.9553    13.7777 C.3      1  CIKS  0.5600
   2 C2      -9.7332    -5.3252    12.4876 C.3      1  CIKS  0.2800
   3 C3      -8.2770    -5.6806    12.8355 C.3      1  CIKS  0.2800
   4 C4      -7.6151    -4.5580    13.6674 C.3      1  CIKS  0.2800
   5 C5      -8.4952    -4.2561    14.8912 C.3      1  CIKS  0.2800
   6 C6      -7.9630    -3.0910    15.7408 C.3      1  CIKS  0.2800
   7 C7     -12.6317    -4.3040    14.5452 C.3      1  CIKS  0.2800
   8 O1     -11.8005    -4.5383    13.4154 O.3      1  CIKS -0.5600
   9 O2     -10.3515    -6.4809    11.9127 O.3      1  CIKS -0.2710
  10 O21    -12.0020    -7.1689    10.6290 O.3      1  CIKS -0.5200
  11 O22    -11.3060    -5.0614    10.4295 O.2      1  CIKS -0.5200
  12 O3      -7.5141    -5.7877    11.6210 O.3      1  CIKS -0.2710
  13 O31     -7.8483    -8.0176    11.7985 O.3      1  CIKS -0.5200
  14 O32     -6.6571    -7.1558    10.1236 O.2      1  CIKS -0.5200
  15 O4      -6.3422    -5.0629    14.0860 O.3      1  CIKS -0.2710
  16 O41     -5.5424    -3.0078    13.6020 O.3      1  CIKS -0.5200
  17 O42     -4.1740    -4.6859    14.1340 O.2      1  CIKS -0.5200
  18 O5      -9.8110    -3.8984    14.4518 O.3      1  CIKS -0.5600
  19 O6      -8.7889    -2.9933    16.9044 O.3      1  CIKS -0.2710
  20 O61     -9.1575    -1.8023    18.7208 O.3      1  CIKS -0.5200
  21 O62     -7.4574    -1.2344    17.3923 O.2      1  CIKS -0.5200
  22 N2     -11.3161    -6.1909    10.9154 N.2      1  CIKS  1.0310
  23 N3      -7.3302    -7.1118    11.1485 N.2      1  CIKS  1.0310
  24 N4      -5.2606    -4.1651    13.9050 N.2      1  CIKS  1.0310
  25 N6      -8.4307    -1.9059    17.7355 N.2      1  CIKS  1.0310
  26 H1     -10.5706    -5.8324    14.4339 H        1  CIKS  0.0000
  27 H2      -9.7010    -4.4683    11.8031 H        1  CIKS  0.0000
  28 H3      -8.2339    -6.6011    13.4321 H        1  CIKS  0.0000
  29 H4      -7.5533    -3.6785    13.0132 H        1  CIKS  0.0000
  30 H5      -8.5715    -5.1389    15.5408 H        1  CIKS  0.0000
  31 H61     -6.9315    -3.2904    16.0498 H        1  CIKS  0.0000
  32 H62     -8.0244    -2.1606    15.1627 H        1  CIKS  0.0000
  33 H71    -13.6269    -4.0286    14.1857 H        1  CIKS  0.0000
  34 H72    -12.7199    -5.2101    15.1523 H        1  CIKS  0.0000
  35 H73    -12.2429    -3.4799    15.1504 H        1  CIKS  0.0000
@BOND
   1    1    2 1 
   2    1    8 1 
   3    1   18 1 
   4    1   26 1 
   5    2    3 1 
   6    2    9 1 
   7    2   27 1 
   8    3    4 1 
   9    3   12 1 
  10    3   28 1 
  11    4    5 1 
  12    4   15 1 
  13    4   29 1 
  14    5    6 1 
  15    5   18 1 
  16    5   30 1 
  17    6   19 1 
  18    6   31 1 
  19    6   32 1 
  20    7    8 1 
  21    7   33 1 
  22    7   34 1 
  23    7   35 1 
  24    9   22 1 
  25   10   22 1 
  26   11   22 2 
  27   12   23 1 
  28   13   23 1 
  29   14   23 2 
  30   15   24 1 
  31   16   24 1 
  32   17   24 2 
  33   19   25 1 
  34   20   25 1 
  35   21   25 2 
@SUBSTRUCTURE
   1  CIKS    1
@COMMENT
COMMENT METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE
@MOLECULE
CILDOQ
   23    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -2.2277     7.2179     5.4061 S.2      1  UNCH -0.3800
   2 O1       2.3362     2.7688     4.7940 O.3      1  UNCH -0.6500
   3 O2       3.4683     3.3341     2.8975 O.2      1  UNCH -0.5700
   4 O3       1.3581     6.7076    -0.7034 O.3      1  UNCH -0.6500
   5 O4       2.3330     7.9619     0.8655 O.2      1  UNCH -0.5700
   6 N1      -0.1199     5.8619     4.5531 N.3      1  UNCH -0.3680
   7 N2       0.7003     4.7711     4.5146 N.2      1  UNCH -0.5120
   8 N3      -1.5451     4.7389     5.9841 N.3      1  UNCH -0.8000
   9 C1      -1.2583     5.8768     5.3094 C.2      1  UNCH  0.5000
  10 C2       1.7466     4.8083     3.7349 C.2      1  UNCH  0.3890
  11 C3       2.6269     3.5548     3.7437 C.2      1  UNCH  0.7200
  12 C4       2.1707     5.9164     2.8056 C.3      1  UNCH  0.0610
  13 C5       1.4861     5.7544     1.4544 C.3      1  UNCH  0.0610
  14 C6       1.7897     6.9168     0.5535 C.2      1  UNCH  0.6590
  15 H1       0.1028     6.7195     4.0564 H        1  UNCH  0.3700
  16 H2      -1.0858     3.8936     5.6759 H        1  UNCH  0.3700
  17 H3      -2.4423     4.6590     6.4445 H        1  UNCH  0.3700
  18 H4       1.5944     3.1723     5.3005 H        1  UNCH  0.5000
  19 H5       1.9469     6.8884     3.2561 H        1  UNCH  0.0000
  20 H6       3.2602     5.8935     2.6840 H        1  UNCH  0.0000
  21 H7       0.3991     5.6930     1.5773 H        1  UNCH  0.0000
  22 H8       1.8325     4.8341     0.9708 H        1  UNCH  0.0000
  23 H9       1.6061     7.5221    -1.1903 H        1  UNCH  0.5000
@BOND
   1    1    9 2 
   2    2   11 1 
   3    2   18 1 
   4    3   11 2 
   5    4   14 1 
   6    4   23 1 
   7    5   14 2 
   8    6    7 1 
   9    6    9 1 
  10    6   15 1 
  11    7   10 2 
  12    8    9 1 
  13    8   16 1 
  14    8   17 1 
  15   10   11 1 
  16   10   12 1 
  17   12   13 1 
  18   12   19 1 
  19   12   20 1 
  20   13   14 1 
  21   13   21 1 
  22   13   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE
@MOLECULE
CILWUP11
    9     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.7202    -4.0667    12.6176 N.2      1  CILW -0.3100
   2 N2      -7.5674    -4.6271    12.8888 N.2      1  CILW  0.0000
   3 N3      -7.2435    -4.9957    14.1037 N.2      1  CILW -0.3100
   4 C2      -9.3439    -4.2161    14.9111 C.2      1  CILW -0.1500
   5 C3      -9.5981    -3.8637    13.6173 C.2      1  CILW  0.1600
   6 C1      -8.1218    -4.7925    15.1030 C.2      1  CILW  0.1600
   7 H1      -7.7901    -5.1207    16.0815 H        1  CILW  0.1500
   8 H2     -10.0479    -4.0532    15.7125 H        1  CILW  0.1500
   9 H3     -10.5310    -3.3963    13.3232 H        1  CILW  0.1500
@BOND
   1    1    5 1 
   2    1    2 2 
   3    2    3 1 
   4    3    6 2 
   5    4    8 1 
   6    4    6 1 
   7    4    5 2 
   8    5    9 1 
   9    6    7 1 
@SUBSTRUCTURE
   1  CILW    1
@COMMENT
COMMENT 1,2,3-TRIAZINE (AT 100 DEG.K)
@MOLECULE
CIMRUL10
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1    -13.4439    -3.2781    15.6139 CL       1  UNCH -0.2273
   2 O1      -9.7454    -6.1653    12.5666 O.2      1  UNCH -0.5700
   3 O2     -11.7443    -2.8873    12.5236 O.2      1  UNCH -0.5700
   4 O3     -10.1649    -2.3545    14.1148 O.3      1  UNCH -0.4300
   5 N1      -9.9574    -5.1189    14.6022 N.3      1  UNCH -0.5790
   6 C1     -11.2229    -4.4674    14.2672 C.3      1  UNCH  0.1490
   7 C2     -12.3496    -4.5923    15.2819 C.3      1  UNCH  0.1273
   8 C3     -12.4479    -5.3313    13.9913 C.3      1  UNCH -0.2000
   9 C4      -9.2784    -5.8678    13.6594 C.2      1  UNCH  0.5438
  10 C5      -7.8943    -6.2799    14.0221 C.2      1  UNCH  0.0862
  11 C6      -6.9765    -6.5066    12.9887 C.2      1  UNCH -0.1500
  12 C7      -5.6676    -6.8909    13.2841 C.2      1  UNCH -0.1500
  13 C8      -5.2735    -7.0590    14.6109 C.2      1  UNCH -0.1500
  14 C9      -6.1875    -6.8513    15.6441 C.2      1  UNCH -0.1500
  15 C10     -7.4985    -6.4657    15.3536 C.2      1  UNCH -0.1500
  16 C11    -11.0897    -3.1636    13.5191 C.2      1  UNCH  0.7200
  17 C12    -10.0070    -1.0968    13.4589 C.3      1  UNCH  0.2800
  18 H1     -12.3206    -6.4072    14.0016 H        1  UNCH  0.1000
  19 H2     -13.1519    -4.9893    13.2404 H        1  UNCH  0.1000
  20 H3     -12.1768    -5.1685    16.1818 H        1  UNCH  0.1000
  21 H4      -9.4020    -4.6495    15.3094 H        1  UNCH  0.3700
  22 H5      -7.2795    -6.3829    11.9504 H        1  UNCH  0.1500
  23 H6      -4.9581    -7.0631    12.4782 H        1  UNCH  0.1500
  24 H7      -4.2545    -7.3629    14.8391 H        1  UNCH  0.1500
  25 H8      -5.8793    -7.0010    16.6763 H        1  UNCH  0.1500
  26 H9      -8.1997    -6.3441    16.1739 H        1  UNCH  0.1500
  27 H10    -10.9461    -0.5347    13.4748 H        1  UNCH  0.0000
  28 H11     -9.2522    -0.5232    14.0040 H        1  UNCH  0.0000
  29 H12     -9.6568    -1.2404    12.4319 H        1  UNCH  0.0000
@BOND
   1    1    7 1 
   2    2    9 2 
   3    3   16 2 
   4    4   16 1 
   5    4   17 1 
   6    5    6 1 
   7    5    9 am
   8    5   21 1 
   9    6    7 1 
  10    6    8 1 
  11    6   16 1 
  12    7    8 1 
  13    7   20 1 
  14    8   18 1 
  15    8   19 1 
  16    9   10 1 
  17   10   11 2 
  18   10   15 1 
  19   11   12 1 
  20   11   22 1 
  21   12   13 2 
  22   12   23 1 
  23   13   14 1 
  24   13   24 1 
  25   14   15 2 
  26   14   25 1 
  27   15   26 1 
  28   17   27 1 
  29   17   28 1 
  30   17   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE
@MOLECULE
CINVIE
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.2280    -6.5915    15.6371 O.2      1  UNCH -0.5700
   2 O2      -9.5030    -7.0411    13.0602 O.3      1  UNCH -0.6800
   3 O3     -11.8159    -4.7066    13.1233 O.3      1  UNCH -0.5200
   4 O4     -11.1636    -5.1288    11.0667 O.2      1  UNCH -0.5200
   5 O5      -9.9449    -2.2226    11.1893 O.3      1  UNCH -0.5200
   6 O6     -11.0002    -1.5051    12.9793 O.2      1  UNCH -0.5200
   7 O7     -11.3130    -3.2774    17.1165 O.3      1  UNCH -0.5200
   8 O8      -9.6011    -4.5305    17.7086 O.2      1  UNCH -0.5200
   9 N1     -10.9527    -4.8530    12.2508 N.2      1  UNCH  0.7998
  10 N2     -10.1787    -2.2285    12.4048 N.2      1  UNCH  0.7998
  11 N3     -10.3523    -4.0163    16.8722 N.2      1  UNCH  0.8356
  12 C1      -9.8517    -5.6073    15.0058 C.2      1  UNCH  0.4946
  13 C2      -9.1520    -5.7826    13.6462 C.3      1  UNCH  0.3410
  14 C3      -9.5064    -4.6417    12.6683 C.3      1  UNCH  0.2402
  15 C4      -9.3255    -3.2154    13.2675 C.3      1  UNCH  0.4734
  16 C5      -9.7764    -3.1393    14.7301 C.2      1  UNCH -0.2882
  17 C6     -10.0112    -4.2227    15.4906 C.2      1  UNCH  0.2188
  18 C7      -7.8631    -2.7356    13.0740 C.3      1  UNCH -0.1950
  19 C8      -7.4291    -1.3511    13.5217 C.3      1  UNCH -0.2000
  20 C9      -6.8548    -2.5602    14.1958 C.3      1  UNCH -0.2000
  21 C10     -7.6456    -5.8907    13.9144 C.3      1  UNCH  0.0000
  22 H2      -9.6480    -7.6805    13.7918 H        1  UNCH  0.4000
  23 H3      -8.9349    -4.7614    11.7372 H        1  UNCH  0.0000
  24 H5      -9.8911    -2.1430    15.1622 H        1  UNCH  0.1500
  25 H7      -7.4695    -3.0352    12.1024 H        1  UNCH  0.1000
  26 H81     -8.1049    -0.7233    14.0935 H        1  UNCH  0.1000
  27 H82     -6.7816    -0.7828    12.8593 H        1  UNCH  0.1000
  28 H91     -5.8150    -2.7999    13.9885 H        1  UNCH  0.1000
  29 H92     -7.1242    -2.7182    15.2339 H        1  UNCH  0.1000
  30 H101    -7.4065    -6.8501    14.3907 H        1  UNCH  0.0000
  31 H102    -7.2749    -5.1110    14.5812 H        1  UNCH  0.0000
  32 H103    -7.0765    -5.8612    12.9787 H        1  UNCH  0.0000
@BOND
   1    1   12 2 
   2    2   13 1 
   3    2   22 1 
   4    3    9 1 
   5    4    9 2 
   6    5   10 1 
   7    6   10 2 
   8    7   11 1 
   9    8   11 2 
  10    9   14 1 
  11   10   15 1 
  12   11   17 1 
  13   12   13 1 
  14   12   17 1 
  15   13   14 1 
  16   13   21 1 
  17   14   15 1 
  18   14   23 1 
  19   15   16 1 
  20   15   18 1 
  21   16   17 2 
  22   16   24 1 
  23   18   19 1 
  24   18   20 1 
  25   18   25 1 
  26   19   20 1 
  27   19   26 1 
  28   19   27 1 
  29   20   28 1 
  30   20   29 1 
  31   21   30 1 
  32   21   31 1 
  33   21   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5-
@MOLECULE
CIPVOM
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N11     -9.0801    -5.1422    14.1026 N.2      1  CIPV -0.1260
   2 N21     -8.7295    -6.3096    14.4885 N.2      1  CIPV -0.0620
   3 N31     -7.9438    -6.1873    15.6475 N.3      1  CIPV -0.3781
   4 N41     -7.7532    -4.8728    15.8246 N.3      1  CIPV  0.7096
   5 N51     -7.0931    -4.1209    16.6916 N.2      1  CIPV -0.7068
   6 C61     -7.4174    -2.8779    16.2752 C.2      1  CIPV  0.1078
   7 C71     -8.2969    -2.8941    15.1326 C.2      1  CIPV -0.0860
   8 C711    -8.4725    -4.2347    14.8979 C.2      1  CIPV -0.0256
   9 C311    -6.8863    -7.1483    15.8186 C.3      1  CIPV  0.3001
  10 C611    -6.8772    -1.6902    16.9870 C.3      1  CIPV  0.1810
  11 O721    -8.6345    -0.6122    14.7037 O.2      1  CIPV -0.5700
  12 C731    -8.8596    -1.7795    14.4084 C.2      1  CIPV  0.8060
  13 O741    -9.6564    -2.1682    13.3732 O.3      1  CIPV -0.4300
  14 C751   -10.2359    -1.0900    12.6304 C.3      1  CIPV  0.2800
  15 C761   -11.0880    -1.6823    11.5250 C.3      1  CIPV  0.0000
  16 H311    -6.1177    -6.9909    15.0562 H        1  CIPV  0.0000
  17 H321    -7.3005    -8.1561    15.7242 H        1  CIPV  0.0000
  18 H331    -6.4506    -7.0354    16.8154 H        1  CIPV  0.0000
  19 H611    -6.2840    -1.0736    16.3045 H        1  CIPV  0.0000
  20 H621    -7.6937    -1.0817    17.3881 H        1  CIPV  0.0000
  21 H631    -6.2330    -1.9823    17.8229 H        1  CIPV  0.0000
  22 H751   -10.8603    -0.4787    13.2915 H        1  CIPV  0.0000
  23 H752    -9.4426    -0.4721    12.1952 H        1  CIPV  0.0000
  24 H761   -11.8733    -2.3204    11.9436 H        1  CIPV  0.0000
  25 H762   -11.5542    -0.8944    10.9269 H        1  CIPV  0.0000
  26 H763   -10.4816    -2.3139    10.8674 H        1  CIPV  0.0000
@BOND
   1    1    8 1 
   2    1    2 2 
   3    2    3 1 
   4    3    9 1 
   5    3    4 1 
   6    4    8 1 
   7    4    5 1 
   8    5    6 2 
   9    6   10 1 
  10    6    7 1 
  11    7   12 1 
  12    7    8 2 
  13    9   18 1 
  14    9   17 1 
  15    9   16 1 
  16   10   21 1 
  17   10   20 1 
  18   10   19 1 
  19   11   12 2 
  20   12   13 1 
  21   13   14 1 
  22   14   23 1 
  23   14   22 1 
  24   14   15 1 
  25   15   26 1 
  26   15   25 1 
  27   15   24 1 
@SUBSTRUCTURE
   1  CIPV    1
@COMMENT
COMMENT 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID
@MOLECULE
CIPYAB10
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.2079    -4.7721    14.2088 C.2      1  CHGB  0.0000
   2 C2      -7.9411    -4.2519    14.4947 C.2      1  CHGB  0.0000
   3 C3      -9.0326    -3.3905    14.3408 C.2      1  CHGB  0.0000
   4 C4      -9.9945    -5.8094    13.9809 C.2      1  CHGB  0.1300
   5 C5      -6.6548    -4.4381    14.7346 C.2      1  CHGB  0.1300
   6 C6      -9.5323    -2.1670    14.3289 C.2      1  CHGB  0.1300
   7 C7     -11.3775    -5.6241    13.7220 C.1      1  CHGB  0.4921
   8 C8      -9.4712    -7.1286    13.9907 C.1      1  CHGB  0.4921
   9 C9      -6.1050    -5.7463    14.7504 C.1      1  CHGB  0.4921
  10 C10     -5.7988    -3.3333    14.9809 C.1      1  CHGB  0.4921
  11 C11     -8.6991    -1.0441    14.5720 C.1      1  CHGB  0.4921
  12 C12    -10.9116    -1.9526    14.0727 C.1      1  CHGB  0.4921
  13 N1     -12.5051    -5.4598    13.5117 N.1      1  CHGB -0.5571
  14 N2      -9.0322    -8.2009    14.0014 N.1      1  CHGB -0.5571
  15 N3      -5.6678    -6.8194    14.7606 N.1      1  CHGB -0.5571
  16 N4      -5.1099    -2.4231    15.1806 N.1      1  CHGB -0.5571
  17 N5      -8.0086    -0.1353    14.7720 N.1      1  CHGB -0.5571
  18 N6     -12.0395    -1.7905    13.8623 N.1      1  CHGB -0.5571
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 2 
   4    2    3 1 
   5    2    5 2 
   6    3    6 2 
   7    4    7 1 
   8    4    8 1 
   9    5    9 1 
  10    5   10 1 
  11    6   11 1 
  12    6   12 1 
  13    7   13 3 
  14    8   14 3 
  15    9   15 3 
  16   10   16 3 
  17   11   17 3 
  18   12   18 3 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR
@MOLECULE
CISMOG
   14    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -11.8195    -5.9166    13.6410 S.3      1  UNCH  0.4414
   2 N1     -10.3015    -6.5187    14.0102 N.2      1  UNCH -0.5095
   3 N2     -11.5248    -4.2682    13.7127 N.2      1  UNCH -0.5095
   4 C1      -9.5850    -5.4174    14.1845 C.2      1  UNCH  0.2888
   5 C2     -10.2243    -4.1149    14.0290 C.2      1  UNCH  0.2888
   6 C3      -9.5668    -2.8648    14.1890 C.2      1  UNCH -0.1500
   7 H1     -10.1129    -1.9359    14.0562 H        1  UNCH  0.1500
   8 C1B     -8.1829    -5.4174    14.5256 C.2      1  UNCH  0.2888
   9 C3B     -8.2011    -2.8648    14.5212 C.2      1  UNCH -0.1500
  10 N1B     -7.4664    -6.5187    14.6998 N.2      1  UNCH -0.5095
  11 C2B     -7.5436    -4.1149    14.6811 C.2      1  UNCH  0.2888
  12 H1B     -7.6550    -1.9359    14.6541 H        1  UNCH  0.1500
  13 S1B     -5.9484    -5.9166    15.0691 S.3      1  UNCH  0.4414
  14 N2B     -6.2432    -4.2682    14.9974 N.2      1  UNCH -0.5095
@BOND
   1    1    2 1 
   2    1    3 1 
   3    2    4 2 
   4    3    5 2 
   5    4    5 1 
   6    4    8 1 
   7    5    6 1 
   8    6    7 1 
   9    6    9 2 
  10    8   10 2 
  11    8   11 1 
  12    9   11 1 
  13    9   12 1 
  14   10   13 1 
  15   11   14 2 
  16   13   14 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE
@MOLECULE
CISPOJ
   24    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.7944    -3.2646    14.0049 C.2      1  CISP -0.1500
   2 C2      -8.9611    -4.6413    14.2615 C.2      1  CISP -0.1516
   3 C3      -8.3474    -5.6261    13.4809 C.2      1  CISP  0.0000
   4 C4      -7.5353    -5.2114    12.4026 C.2      1  CISP  0.1330
   5 C5      -7.3433    -3.8497    12.1202 C.2      1  CISP -0.1500
   6 C6      -7.9750    -2.8937    12.9218 C.2      1  CISP  0.1330
   7 C7      -8.7596    -6.8436    14.0711 C.2      1  CISP  0.1388
   8 C8     -10.4757    -4.8461    16.2471 C.2      1  CISP  0.1105
   9 N1     -10.7343    -3.5916    16.5349 N.2      1  CISP -0.3381
  10 N2     -11.5707    -3.6376    17.6289 N.2      1  CISP  0.0000
  11 N3     -11.8135    -4.8919    17.9953 N.2      1  CISP -0.4180
  12 N4     -11.1266    -5.6495    17.1281 N.3      1  CISP  0.2996
  13 N5      -9.6822    -5.3231    15.2287 N.3      1  CISP  0.6456
  14 N6      -9.5596    -6.6687    15.1242 N.2      1  CISP -0.7068
  15 N7      -6.8766    -6.2206    11.5801 N.2      1  CISP  0.9070
  16 N8      -7.7807    -1.4648    12.6259 N.2      1  CISP  0.9070
  17 O1      -7.4040    -7.3371    11.5005 O.3      1  CISP -0.5200
  18 O2      -5.8307    -5.8878    11.0085 O.2      1  CISP -0.5200
  19 O3      -7.1802    -1.1749    11.5826 O.3      1  CISP -0.5200
  20 O4      -8.2290    -0.6437    13.4358 O.2      1  CISP -0.5200
  21 H1      -9.2862    -2.5191    14.6289 H        1  CISP  0.1500
  22 H5      -6.7101    -3.5479    11.2860 H        1  CISP  0.1500
  23 H7      -8.5085    -7.8568    13.7756 H        1  CISP  0.1500
  24 H4     -11.1426    -6.6613    17.1878 H        1  CISP  0.2700
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1   21 1 
   4    2    3 1 
   5    2   13 1 
   6    3    4 2 
   7    3    7 1 
   8    4    5 1 
   9    4   15 1 
  10    5    6 2 
  11    5   22 1 
  12    6   16 1 
  13    7   14 2 
  14    7   23 1 
  15    8    9 2 
  16    8   12 am
  17    8   13 am
  18    9   10 1 
  19   10   11 2 
  20   11   12 1 
  21   12   24 1 
  22   13   14 1 
  23   15   17 1 
  24   15   18 2 
  25   16   19 1 
  26   16   20 2 
@SUBSTRUCTURE
   1  CISP    1
@COMMENT
COMMENT 4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE
@MOLECULE
CITDIS
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.0591    -4.5119    14.3631 C.2      1  UNCH  0.0825
   2 C2      -7.7366    -4.0472    14.3008 C.2      1  UNCH  0.1770
   3 CL2     -7.1760    -2.9049    15.4779 CL       1  UNCH -0.1770
   4 C3      -6.8938    -4.5295    13.2909 C.2      1  UNCH  0.1770
   5 CL3     -5.2517    -4.0145    13.1266 CL       1  UNCH -0.1770
   6 C4      -7.3676    -5.4714    12.3691 C.2      1  UNCH -0.1500
   7 H4      -6.7149    -5.8465    11.5831 H        1  UNCH  0.1500
   8 C5      -8.6797    -5.9437    12.4533 C.2      1  UNCH -0.1500
   9 H5      -9.0329    -6.6812    11.7359 H        1  UNCH  0.1500
  10 C6      -9.5258    -5.4691    13.4544 C.2      1  UNCH  0.1770
  11 CL6    -11.1313    -6.0931    13.5469 CL       1  UNCH -0.1770
  12 O1      -9.9123    -4.0498    15.3736 O.3      1  UNCH -0.2325
  13 C7     -10.6245    -2.9285    14.9658 C.2      1  UNCH  0.6590
  14 O7     -10.5518    -2.3783    13.8750 O.2      1  UNCH -0.5700
  15 C8     -11.5151    -2.4824    16.0859 C.3      1  UNCH  0.0610
  16 H81    -10.9104    -2.2167    16.9565 H        1  UNCH  0.0000
  17 H82    -12.0787    -1.5998    15.7703 H        1  UNCH  0.0000
  18 H83    -12.2228    -3.2769    16.3352 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1   10 1 
   3    1   12 1 
   4    2    3 1 
   5    2    4 1 
   6    4    5 1 
   7    4    6 2 
   8    6    7 1 
   9    6    8 1 
  10    8    9 1 
  11    8   10 2 
  12   10   11 1 
  13   12   13 1 
  14   13   14 2 
  15   13   15 1 
  16   15   16 1 
  17   15   17 1 
  18   15   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3,6-TRICHLOROPHENYL ACETATE
@MOLECULE
CITNOI10
   28    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.2664    -2.2342    13.2171 S.3      1  CITK -0.3710
   2 O1      -5.8086    -1.8717    14.0312 O.2      1  CITK -0.5700
   3 O2      -7.8200    -5.1637    15.8576 O.2      1  CITK -0.5700
   4 N1      -7.4655    -5.1229    13.5956 N.3      1  CITK -0.7301
   5 C1      -8.8481    -1.5703    15.8351 C.3      1  CITK  0.0000
   6 C2      -8.6036    -0.9585    14.4662 C.3      1  CITK  0.2300
   7 C3      -6.6515    -2.7192    13.7534 C.2      1  CITK  0.6500
   8 C4      -6.3324    -4.2161    13.7122 C.3      1  CITK  0.3611
   9 C5      -8.1623    -5.4942    14.7283 C.2      1  CITK  0.5438
  10 C6      -9.4112    -6.2749    14.5123 C.2      1  CITK  0.0862
  11 C7      -9.5903    -7.0924    13.3886 C.2      1  CITK -0.1500
  12 C8     -10.7809    -7.8051    13.2271 C.2      1  CITK -0.1500
  13 C9     -11.7894    -7.7096    14.1861 C.2      1  CITK -0.1500
  14 C10    -11.6092    -6.9090    15.3134 C.2      1  CITK -0.1500
  15 C11    -10.4209    -6.1959    15.4795 C.2      1  CITK -0.1500
  16 H1      -7.9600    -5.1329    12.7126 H        1  CITK  0.3700
  17 H2      -9.6826    -2.2795    15.8151 H        1  CITK  0.0000
  18 H3      -7.9611    -2.0876    16.2147 H        1  CITK  0.0000
  19 H4      -9.1007    -0.7830    16.5532 H        1  CITK  0.0000
  20 H5      -7.7825    -0.2359    14.5049 H        1  CITK  0.0000
  21 H6      -9.4991    -0.4140    14.1498 H        1  CITK  0.0000
  22 H7      -5.7637    -4.4655    14.6143 H        1  CITK  0.0000
  23 H8      -5.7003    -4.3935    12.8361 H        1  CITK  0.0000
  24 H9      -8.8063    -7.2072    12.6459 H        1  CITK  0.1500
  25 H10    -10.9196    -8.4433    12.3576 H        1  CITK  0.1500
  26 H11    -12.7142    -8.2678    14.0598 H        1  CITK  0.1500
  27 H12    -12.3915    -6.8422    16.0655 H        1  CITK  0.1500
  28 H13    -10.2840    -5.5765    16.3638 H        1  CITK  0.1500
@BOND
   1    1    6 1 
   2    1    7 1 
   3    2    7 2 
   4    3    9 2 
   5    4    8 1 
   6    4    9 am
   7    4   16 1 
   8    5    6 1 
   9    5   17 1 
  10    5   18 1 
  11    5   19 1 
  12    6   20 1 
  13    6   21 1 
  14    7    8 1 
  15    8   22 1 
  16    8   23 1 
  17    9   10 1 
  18   10   11 2 
  19   10   15 1 
  20   11   12 1 
  21   11   24 1 
  22   12   13 2 
  23   12   25 1 
  24   13   14 1 
  25   13   26 1 
  26   14   15 2 
  27   14   27 1 
  28   15   28 1 
@SUBSTRUCTURE
   1  CITK    1
@COMMENT
COMMENT N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY*
@MOLECULE
CITPEA10
   31    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.2448    -4.4527    12.0903 S.3      1  UNCH -0.3710
   2 S2      -8.9033    -7.0775    11.3503 S.2      1  UNCH -0.3800
   3 O1      -6.9226    -5.5294    14.9088 O.2      1  UNCH -0.5700
   4 N1      -9.1866    -5.2068    14.8579 N.3      1  UNCH -0.7301
   5 C1      -7.7434    -3.2566    11.9057 C.3      1  UNCH  0.0000
   6 C2      -8.9611    -3.6439    11.0863 C.3      1  UNCH  0.2300
   7 C3      -9.4614    -5.9907    12.5090 C.2      1  UNCH  0.4600
   8 C4      -9.4588    -6.3646    14.0077 C.3      1  UNCH  0.3611
   9 C5     -10.7952    -6.9924    14.4033 C.3      1  UNCH  0.0000
  10 C6      -7.9008    -4.8520    15.2023 C.2      1  UNCH  0.5438
  11 C7      -7.7330    -3.5890    15.9745 C.2      1  UNCH  0.0862
  12 C8      -8.6287    -2.5164    15.8709 C.2      1  UNCH -0.1500
  13 C9      -8.4159    -1.3535    16.6164 C.2      1  UNCH -0.1500
  14 C10     -7.3094    -1.2538    17.4593 C.2      1  UNCH -0.1500
  15 C11     -6.4066    -2.3115    17.5544 C.2      1  UNCH -0.1500
  16 C12     -6.6145    -3.4743    16.8107 C.2      1  UNCH -0.1500
  17 H1      -9.9556    -4.5824    15.0552 H        1  UNCH  0.3700
  18 H2      -8.0120    -2.5938    12.7342 H        1  UNCH  0.0000
  19 H3      -7.2267    -4.1327    12.3083 H        1  UNCH  0.0000
  20 H4      -7.0283    -2.7190    11.2740 H        1  UNCH  0.0000
  21 H5      -8.6745    -4.2736    10.2394 H        1  UNCH  0.0000
  22 H6      -9.4072    -2.7366    10.6654 H        1  UNCH  0.0000
  23 H7      -8.6681    -7.1044    14.1849 H        1  UNCH  0.0000
  24 H8     -11.0155    -7.8753    13.7944 H        1  UNCH  0.0000
  25 H9     -11.6250    -6.2877    14.2793 H        1  UNCH  0.0000
  26 H10    -10.7802    -7.2998    15.4547 H        1  UNCH  0.0000
  27 H11     -9.4785    -2.5483    15.1968 H        1  UNCH  0.1500
  28 H12     -9.1087    -0.5193    16.5329 H        1  UNCH  0.1500
  29 H13     -7.1449    -0.3468    18.0363 H        1  UNCH  0.1500
  30 H14     -5.5384    -2.2313    18.2040 H        1  UNCH  0.1500
  31 H15     -5.9024    -4.2942    16.8859 H        1  UNCH  0.1500
@BOND
   1    1    6 1 
   2    1    7 1 
   3    2    7 2 
   4    3   10 2 
   5    4    8 1 
   6    4   10 am
   7    4   17 1 
   8    5    6 1 
   9    5   18 1 
  10    5   19 1 
  11    5   20 1 
  12    6   21 1 
  13    6   22 1 
  14    7    8 1 
  15    8    9 1 
  16    8   23 1 
  17    9   24 1 
  18    9   25 1 
  19    9   26 1 
  20   10   11 1 
  21   11   12 2 
  22   11   16 1 
  23   12   13 1 
  24   12   27 1 
  25   13   14 2 
  26   13   28 1 
  27   14   15 1 
  28   14   29 1 
  29   15   16 2 
  30   15   30 1 
  31   16   31 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA*
@MOLECULE
CITSED10
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N12     -8.5812    -5.3902    15.2107 N.3      1  CITS -0.7544
   2 C32     -9.1947    -4.9659    14.1285 C.2      1  CITS  0.5588
   3 N22     -9.2732    -3.7019    13.7582 N.2      1  CITS -0.5374
   4 O52     -8.6560    -2.7703    14.5864 O.3      1  CITS -0.1670
   5 H52     -8.8162    -1.9036    14.1591 H        1  CITS  0.4000
   6 H22     -9.7550    -3.3958    12.9135 H        1  CITS  0.4500
   7 H32     -9.6703    -5.7029    13.4938 H        1  CITS  0.1500
   8 H112    -8.1274    -4.7208    15.8227 H        1  CITS  0.4500
   9 H122    -8.5464    -6.3735    15.4559 H        1  CITS  0.4500
@BOND
   1    1    9 1 
   2    1    8 1 
   3    1    2 am
   4    2    7 1 
   5    2    3 2 
   6    3    6 1 
   7    3    4 1 
   8    4    5 1 
@SUBSTRUCTURE
   1  CITS    1
@COMMENT
COMMENT N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N
@MOLECULE
CIVCEP02
   36    39    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -9.7019    -3.4307    11.7838 O.2      1  UNCH -0.5700
   2 O2      -6.1600    -4.6461    13.2663 O.3      1  UNCH -0.2960
   3 N1      -8.8326    -5.2705    12.8144 N.3      1  UNCH -0.4201
   4 C1      -9.6572    -4.1682    12.7724 C.2      1  UNCH  0.6900
   5 C2      -7.9180    -5.4953    11.7013 C.3      1  UNCH  0.3951
   6 C3      -6.5496    -4.9085    11.9116 C.3      1  UNCH -0.0470
   7 C4      -6.3202    -3.5029    12.4121 C.3      1  UNCH -0.0520
   8 H1      -7.8114    -6.5740    11.5363 H        1  UNCH  0.0000
   9 H2      -8.3375    -5.0834    10.7766 H        1  UNCH  0.0000
  10 H3      -5.8127    -5.3337    11.2421 H        1  UNCH  0.1000
  11 H4      -5.4210    -2.9863    12.0994 H        1  UNCH  0.1000
  12 H5      -7.1621    -2.8485    12.5976 H        1  UNCH  0.1000
  13 N1A    -10.4465    -3.9512    13.8810 N.3      1  UNCH -0.4201
  14 C1B     -8.8136    -6.1684    13.8595 C.2      1  UNCH  0.6900
  15 C1A    -10.4869    -4.8000    14.9648 C.2      1  UNCH  0.6900
  16 C2A    -11.2708    -2.7488    13.9103 C.3      1  UNCH  0.3951
  17 O1B     -8.1201    -7.1890    13.8319 O.2      1  UNCH -0.5700
  18 N1B     -9.6324    -5.8804    14.9289 N.3      1  UNCH -0.4201
  19 O1A    -11.2651    -4.6131    15.9044 O.2      1  UNCH -0.5700
  20 C3A    -10.5557    -1.5348    14.4354 C.3      1  UNCH -0.0470
  21 H1A    -11.6249    -2.5313    12.8958 H        1  UNCH  0.0000
  22 H2A    -12.1666    -2.9180    14.5183 H        1  UNCH  0.0000
  23 C2B     -9.5849    -6.7554    16.0943 C.3      1  UNCH  0.3951
  24 O2A     -9.1228    -1.5580    14.3888 O.3      1  UNCH -0.2960
  25 C4A     -9.7219    -1.5456    15.6939 C.3      1  UNCH -0.0520
  26 H3A    -11.0599    -0.6142    14.1704 H        1  UNCH  0.1000
  27 C3B     -8.6295    -6.2955    17.1605 C.3      1  UNCH -0.0470
  28 H1B    -10.5873    -6.8243    16.5328 H        1  UNCH  0.0000
  29 H2B     -9.3109    -7.7729    15.7936 H        1  UNCH  0.0000
  30 H4A     -9.6449    -0.6298    16.2672 H        1  UNCH  0.1000
  31 H5A     -9.6508    -2.4459    16.2903 H        1  UNCH  0.1000
  32 O2B     -8.2661    -4.9086    17.1483 O.3      1  UNCH -0.2960
  33 C4B     -7.2172    -5.8488    16.8690 C.3      1  UNCH -0.0520
  34 H3B     -8.8250    -6.7633    18.1170 H        1  UNCH  0.1000
  35 H4B     -6.4640    -5.9945    17.6337 H        1  UNCH  0.1000
  36 H5B     -6.8325    -5.8900    15.8583 H        1  UNCH  0.1000
@BOND
   1    1    4 2 
   2    2    6 1 
   3    2    7 1 
   4    3    4 am
   5    3    5 1 
   6    3   14 am
   7    4   13 am
   8    5    6 1 
   9    5    8 1 
  10    5    9 1 
  11    6    7 1 
  12    6   10 1 
  13    7   11 1 
  14    7   12 1 
  15   13   15 am
  16   13   16 1 
  17   14   17 2 
  18   14   18 am
  19   15   18 am
  20   15   19 2 
  21   16   20 1 
  22   16   21 1 
  23   16   22 1 
  24   18   23 1 
  25   20   24 1 
  26   20   25 1 
  27   20   26 1 
  28   23   27 1 
  29   23   28 1 
  30   23   29 1 
  31   24   25 1 
  32   25   30 1 
  33   25   31 1 
  34   27   32 1 
  35   27   33 1 
  36   27   34 1 
  37   32   33 1 
  38   33   35 1 
  39   33   36 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE (
@MOLECULE
CIVLAU02
   31    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.0598    -3.5751    15.3909 C.3      1  UNCH  0.0000
   2 C2      -7.5593    -3.1794    15.0767 C.3      1  UNCH  0.0530
   3 C3      -7.6129    -4.7317    14.7724 C.3      1  UNCH  0.0000
   4 C4      -8.4072    -4.8073    16.1399 C.3      1  UNCH  0.0530
   5 C5      -9.0008    -4.4547    14.0905 C.3      1  UNCH  0.5158
   6 O1      -9.0075    -3.7695    12.8179 O.3      1  UNCH -0.5379
   7 C6      -9.7037    -4.6036    11.8853 C.3      1  UNCH  0.2800
   8 C7     -10.6648    -5.3789    12.7653 C.3      1  UNCH  0.2800
   9 O2      -9.9236    -5.5613    13.9767 O.3      1  UNCH -0.5379
  10 C8      -7.2004    -2.1757    13.9645 C.2      1  UNCH  0.6670
  11 O3      -6.2345    -2.2799    13.2097 O.2      1  UNCH -0.5700
  12 O4      -8.0687    -1.1200    13.9415 O.3      1  UNCH -0.4300
  13 C9      -7.8067    -0.1726    12.9061 C.3      1  UNCH  0.2800
  14 C10     -9.2587    -6.0343    16.5173 C.2      1  UNCH  0.6670
  15 O5     -10.3454    -5.9849    17.0919 O.2      1  UNCH -0.5700
  16 O6      -8.6376    -7.2022    16.1717 O.3      1  UNCH -0.4300
  17 C11     -9.3968    -8.3749    16.4654 C.3      1  UNCH  0.2800
  18 H1      -9.8500    -2.9324    15.7472 H        1  UNCH  0.0000
  19 H2      -6.9642    -2.9139    15.9650 H        1  UNCH  0.0000
  20 H3      -6.8036    -5.3658    14.4445 H        1  UNCH  0.0000
  21 H4      -7.8127    -4.5334    17.0261 H        1  UNCH  0.0000
  22 H5      -8.9707    -5.2633    11.4102 H        1  UNCH  0.0000
  23 H6     -10.2098    -4.0020    11.1267 H        1  UNCH  0.0000
  24 H7     -10.9544    -6.3413    12.3370 H        1  UNCH  0.0000
  25 H8     -11.5580    -4.7919    13.0014 H        1  UNCH  0.0000
  26 H9      -7.8632    -0.6510    11.9232 H        1  UNCH  0.0000
  27 H10     -8.5745     0.6044    12.9562 H        1  UNCH  0.0000
  28 H11     -6.8293     0.2966    13.0554 H        1  UNCH  0.0000
  29 H12     -8.8277    -9.2420    16.1189 H        1  UNCH  0.0000
  30 H13     -9.5506    -8.4707    17.5447 H        1  UNCH  0.0000
  31 H14    -10.3545    -8.3564    15.9356 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    5 1 
   4    1   18 1 
   5    2    3 1 
   6    2   10 1 
   7    2   19 1 
   8    3    4 1 
   9    3    5 1 
  10    3   20 1 
  11    4   14 1 
  12    4   21 1 
  13    5    6 1 
  14    5    9 1 
  15    6    7 1 
  16    7    8 1 
  17    7   22 1 
  18    7   23 1 
  19    8    9 1 
  20    8   24 1 
  21    8   25 1 
  22   10   11 2 
  23   10   12 1 
  24   12   13 1 
  25   13   26 1 
  26   13   27 1 
  27   13   28 1 
  28   14   15 2 
  29   14   16 1 
  30   16   17 1 
  31   17   29 1 
  32   17   30 1 
  33   17   31 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'-
@MOLECULE
CIXWAH
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -7.8107    -3.7845    12.5500 O.3      1  CIXR -0.6800
   2 O2     -10.1668    -2.8045    14.0839 O.3      1  CIXR -0.4300
   3 O3     -11.3474    -3.4764    12.2788 O.2      1  CIXR -0.5700
   4 O4     -10.3331    -5.0579    13.5385 O.3      1  CIXR -0.4300
   5 C1      -9.7192    -4.4550    15.7828 C.3      1  CIXR  0.0000
   6 C2      -9.4972    -5.4227    14.6473 C.3      1  CIXR  0.2800
   7 C3      -8.0223    -5.4885    14.2278 C.3      1  CIXR  0.0000
   8 C4      -7.4267    -4.1220    13.8779 C.3      1  CIXR  0.2800
   9 C5      -7.8626    -3.0242    14.8516 C.3      1  CIXR  0.0000
  10 C6      -9.3481    -3.1036    15.2247 C.3      1  CIXR  0.2800
  11 C7     -10.6404    -3.7643    13.2358 C.2      1  CIXR  0.8700
  12 H1      -7.4115    -2.9277    12.3180 H        1  CIXR  0.4000
  13 H11    -10.7776    -4.4582    16.0700 H        1  CIXR  0.0000
  14 H12     -9.1194    -4.7122    16.6621 H        1  CIXR  0.0000
  15 H2      -9.8168    -6.4231    14.9602 H        1  CIXR  0.0000
  16 H31     -7.9254    -6.1581    13.3646 H        1  CIXR  0.0000
  17 H32     -7.4473    -5.9196    15.0566 H        1  CIXR  0.0000
  18 H4      -6.3334    -4.1964    13.8725 H        1  CIXR  0.0000
  19 H51     -7.6562    -2.0417    14.4107 H        1  CIXR  0.0000
  20 H52     -7.2696    -3.1130    15.7702 H        1  CIXR  0.0000
  21 H6      -9.5637    -2.3335    15.9737 H        1  CIXR  0.0000
@BOND
   1    1    8 1 
   2    1   12 1 
   3    2   10 1 
   4    2   11 1 
   5    3   11 2 
   6    4    6 1 
   7    4   11 1 
   8    5    6 1 
   9    5   10 1 
  10    5   13 1 
  11    5   14 1 
  12    6    7 1 
  13    6   15 1 
  14    7    8 1 
  15    7   16 1 
  16    7   17 1 
  17    8    9 1 
  18    8   18 1 
  19    9   10 1 
  20    9   19 1 
  21    9   20 1 
  22   10   21 1 
@SUBSTRUCTURE
   1  CIXR    1
@COMMENT
COMMENT ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE
@MOLECULE
CIYNUT
   14    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.9480    -6.4271    11.8278 S.3      1  CHGB  0.4414
   2 O1      -9.4929    -6.1403    16.2661 O.2      1  CHGB -0.5700
   3 N1      -9.3417    -4.8764    11.7184 N.2      1  CHGB -0.5095
   4 N2      -9.9037    -6.6364    13.4827 N.2      1  CHGB -0.5095
   5 C1      -9.4120    -5.4925    13.9792 C.2      1  CHGB  0.2028
   6 C2      -9.0935    -4.4950    12.9793 C.2      1  CHGB  0.2028
   7 C3      -9.2231    -5.2955    15.4193 C.2      1  CHGB  0.7420
   8 C3B     -8.5450    -3.1719    13.2906 C.2      1  CHGB  0.7420
   9 C2B     -8.6746    -3.9724    15.7306 C.2      1  CHGB  0.2028
  10 O1B     -8.2752    -2.3271    12.4438 O.2      1  CHGB -0.5700
  11 C1B     -8.3561    -2.9749    14.7307 C.2      1  CHGB  0.2028
  12 N1B     -8.4264    -3.5910    16.9915 N.2      1  CHGB -0.5095
  13 N2B     -7.8644    -1.8310    15.2272 N.2      1  CHGB -0.5095
  14 S1B     -7.8201    -2.0403    16.8821 S.3      1  CHGB  0.4414
@BOND
   1    1    3 1 
   2    1    4 1 
   3    2    7 2 
   4    3    6 2 
   5    4    5 2 
   6    5    6 1 
   7    5    7 1 
   8    6    8 1 
   9    7    9 1 
  10    8   10 2 
  11    8   11 1 
  12    9   11 1 
  13    9   12 2 
  14   11   13 2 
  15   12   14 1 
  16   13   14 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE
@MOLECULE
CIZFIA
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.4153    -1.7576    15.1058 S.2      1  UNCH  0.3595
   2 O8      -9.8820    -5.2202    15.9432 O.3      1  UNCH -0.4300
   3 O12     -6.9242    -1.6317    15.2553 O.2      1  UNCH -0.5000
   4 O13    -10.3666    -3.1510    16.6329 O.2      1  UNCH -0.5700
   5 N6      -8.8166    -3.3886    14.9351 N.3      1  UNCH -0.4131
   6 C2      -8.7666    -1.3123    13.3435 C.3      1  UNCH  0.3317
   7 C3      -8.1999    -2.3266    12.3792 C.2      1  UNCH -0.2882
   8 C4      -7.8591    -3.5886    12.6948 C.2      1  UNCH -0.2882
   9 C5      -8.0363    -4.2403    14.0518 C.3      1  UNCH  0.4383
  10 C7      -9.7047    -3.8663    15.8841 C.2      1  UNCH  0.7800
  11 C9      -8.9928    -6.1204    15.2656 C.3      1  UNCH  0.2800
  12 C10     -8.7021    -5.5959    13.8773 C.3      1  UNCH  0.0000
  13 C11    -10.2646    -1.1175    13.1427 C.3      1  UNCH  0.0000
  14 C14     -9.6678    -7.4839    15.2150 C.3      1  UNCH  0.0000
  15 H2      -8.2559    -0.3555    13.1853 H        1  UNCH  0.0000
  16 H3      -8.0252    -1.9732    11.3652 H        1  UNCH  0.1500
  17 H4      -7.4071    -4.2069    11.9209 H        1  UNCH  0.1500
  18 H5      -7.0484    -4.3762    14.5110 H        1  UNCH  0.0000
  19 H9      -8.0759    -6.2038    15.8619 H        1  UNCH  0.0000
  20 H101    -8.0529    -6.2841    13.3232 H        1  UNCH  0.0000
  21 H102    -9.6388    -5.4884    13.3132 H        1  UNCH  0.0000
  22 H111   -10.8248    -2.0437    13.3147 H        1  UNCH  0.0000
  23 H112   -10.4805    -0.7824    12.1221 H        1  UNCH  0.0000
  24 H113   -10.6577    -0.3616    13.8317 H        1  UNCH  0.0000
  25 H141    -9.0314    -8.2250    14.7220 H        1  UNCH  0.0000
  26 H142    -9.8930    -7.8355    16.2278 H        1  UNCH  0.0000
  27 H143   -10.6238    -7.4302    14.6823 H        1  UNCH  0.0000
@BOND
   1    1    3 2 
   2    1    5 1 
   3    1    6 1 
   4    2   10 1 
   5    2   11 1 
   6    4   10 2 
   7    5    9 1 
   8    5   10 am
   9    6    7 1 
  10    6   13 1 
  11    6   15 1 
  12    7    8 2 
  13    7   16 1 
  14    8    9 1 
  15    8   17 1 
  16    9   12 1 
  17    9   18 1 
  18   11   12 1 
  19   11   14 1 
  20   11   19 1 
  21   12   20 1 
  22   12   21 1 
  23   13   22 1 
  24   13   23 1 
  25   13   24 1 
  26   14   25 1 
  27   14   26 1 
  28   14   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI
@MOLECULE
CIZJAW
   48    48    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1     -7.7960    -3.9260    15.2621 SI       1  CIZJ  0.3870
   2 SI3     -9.8403    -3.9487    13.6172 SI       1  CIZJ  0.3870
   3 SI20    -7.6023    -1.5021    12.8948 SI       1  CIZJ  0.3545
   4 SI40    -9.3485    -6.9412    15.1403 SI       1  CIZJ  0.3545
   5 CL2     -9.4196    -1.4634    15.1529 CL       1  CIZJ -0.2900
   6 CL4    -10.4211    -4.5830    16.4408 CL       1  CIZJ -0.2900
   7 C2      -8.5721    -2.6186    14.1156 C.3      1  CIZJ -0.0490
   8 C4      -9.3443    -5.0238    15.1085 C.3      1  CIZJ -0.0490
   9 C11     -6.3091    -4.7150    14.5072 C.3      1  CIZJ -0.0805
  10 C12     -7.4097    -3.3486    16.9611 C.3      1  CIZJ -0.0805
  11 C21     -6.4265    -0.4200    13.8676 C.3      1  CIZJ -0.0805
  12 C22     -6.6097    -2.5047    11.6750 C.3      1  CIZJ -0.0805
  13 C23     -8.8187    -0.4466    11.9428 C.3      1  CIZJ -0.0805
  14 C31     -9.4105    -4.7495    12.0118 C.3      1  CIZJ -0.0805
  15 C32    -11.5903    -3.3951    13.5974 C.3      1  CIZJ -0.0805
  16 C41     -8.2649    -7.6606    13.8036 C.3      1  CIZJ -0.0805
  17 C42     -8.7061    -7.5206    16.7991 C.3      1  CIZJ -0.0805
  18 C43    -11.0983    -7.5473    14.8743 C.3      1  CIZJ -0.0805
  19 H1      -5.4728    -4.0101    14.4622 H        1  CIZJ  0.0000
  20 H2      -5.9729    -5.5679    15.1054 H        1  CIZJ  0.0000
  21 H3      -6.4917    -5.0755    13.4919 H        1  CIZJ  0.0000
  22 H4      -7.0909    -4.1837    17.5935 H        1  CIZJ  0.0000
  23 H5      -6.5898    -2.6228    16.9491 H        1  CIZJ  0.0000
  24 H6      -8.2532    -2.8694    17.4657 H        1  CIZJ  0.0000
  25 H7      -5.8274     0.1974    13.1912 H        1  CIZJ  0.0000
  26 H8      -6.9648     0.2512    14.5429 H        1  CIZJ  0.0000
  27 H9      -5.7403    -1.0272    14.4654 H        1  CIZJ  0.0000
  28 H10     -7.2461    -3.1456    11.0612 H        1  CIZJ  0.0000
  29 H11     -6.0698    -1.8378    10.9948 H        1  CIZJ  0.0000
  30 H12     -5.8654    -3.1303    12.1722 H        1  CIZJ  0.0000
  31 H13     -8.2946     0.1699    11.2061 H        1  CIZJ  0.0000
  32 H14     -9.5412    -1.0696    11.4072 H        1  CIZJ  0.0000
  33 H15     -9.3722     0.2244    12.6059 H        1  CIZJ  0.0000
  34 H16    -10.0551    -5.6133    11.8208 H        1  CIZJ  0.0000
  35 H17     -9.5550    -4.0556    11.1777 H        1  CIZJ  0.0000
  36 H18     -8.3748    -5.0965    11.9767 H        1  CIZJ  0.0000
  37 H19    -11.7638    -2.6805    12.7861 H        1  CIZJ  0.0000
  38 H20    -12.2649    -4.2414    13.4305 H        1  CIZJ  0.0000
  39 H21    -11.9092    -2.9101    14.5241 H        1  CIZJ  0.0000
  40 H22     -8.2902    -8.7543    13.8502 H        1  CIZJ  0.0000
  41 H23     -8.6030    -7.3720    12.8061 H        1  CIZJ  0.0000
  42 H24     -7.2222    -7.3566    13.9171 H        1  CIZJ  0.0000
  43 H25     -9.3551    -7.1943    17.6167 H        1  CIZJ  0.0000
  44 H26     -8.6560    -8.6134    16.8287 H        1  CIZJ  0.0000
  45 H27     -7.7003    -7.1326    16.9860 H        1  CIZJ  0.0000
  46 H28    -11.1232    -8.6409    14.8436 H        1  CIZJ  0.0000
  47 H29    -11.7625    -7.2211    15.6798 H        1  CIZJ  0.0000
  48 H30    -11.5013    -7.1750    13.9277 H        1  CIZJ  0.0000
@BOND
   1    1   10 1 
   2    1    9 1 
   3    1    8 1 
   4    1    7 1 
   5    2   15 1 
   6    2   14 1 
   7    2    8 1 
   8    2    7 1 
   9    3   13 1 
  10    3   12 1 
  11    3   11 1 
  12    3    7 1 
  13    4   18 1 
  14    4   17 1 
  15    4   16 1 
  16    4    8 1 
  17    5    7 1 
  18    6    8 1 
  19    9   21 1 
  20    9   20 1 
  21    9   19 1 
  22   10   24 1 
  23   10   23 1 
  24   10   22 1 
  25   11   27 1 
  26   11   26 1 
  27   11   25 1 
  28   12   30 1 
  29   12   29 1 
  30   12   28 1 
  31   13   33 1 
  32   13   32 1 
  33   13   31 1 
  34   14   36 1 
  35   14   35 1 
  36   14   34 1 
  37   15   39 1 
  38   15   38 1 
  39   15   37 1 
  40   16   42 1 
  41   16   41 1 
  42   16   40 1 
  43   17   45 1 
  44   17   44 1 
  45   17   43 1 
  46   18   48 1 
  47   18   47 1 
  48   18   46 1 
@SUBSTRUCTURE
   1  CIZJ    1
@COMMENT
COMMENT CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY
@MOLECULE
CIZWUD
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C2      -8.9260    -4.4260    14.4977 C.2      1  CIZW  0.2820
   2 C3      -7.5826    -4.7391    14.6764 C.2      1  CIZW -0.1500
   3 C4      -7.1239    -5.9526    14.1729 C.2      1  CIZW -0.1500
   4 C5      -8.0113    -6.8011    13.5166 C.2      1  CIZW -0.1500
   5 C6      -9.3332    -6.4043    13.3860 C.2      1  CIZW  0.1600
   6 C7     -11.1412    -1.7942    15.2823 C.1      1  CIZW  0.6631
   7 N1      -9.8161    -5.2357    13.8605 N.2      1  CIZW -0.6200
   8 N2      -9.4724    -3.1518    15.0101 N.2      1  CIZW  0.8680
   9 N3     -10.7080    -2.9582    14.7976 N.2      1  CIZW -0.3130
  10 N4     -11.5748    -0.7955    15.6825 N.1      1  CIZW -0.5571
  11 O1      -8.6809    -2.3471    15.6199 O.3      1  CIZW -0.6330
  12 H3      -6.9057    -4.0640    15.1913 H        1  CIZW  0.1500
  13 H4      -6.0810    -6.2355    14.2913 H        1  CIZW  0.1500
  14 H5      -7.6788    -7.7526    13.1149 H        1  CIZW  0.1500
  15 H6     -10.0585    -7.0368    12.8807 H        1  CIZW  0.1500
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    2 2 
   4    2   12 1 
   5    2    3 1 
   6    3   13 1 
   7    3    4 2 
   8    4   14 1 
   9    4    5 1 
  10    5   15 1 
  11    5    7 2 
  12    6   10 3 
  13    6    9 1 
  14    8   11 1 
  15    8    9 2 
@SUBSTRUCTURE
   1  CIZW    1
@COMMENT
COMMENT 2-PYRIDINE-ONN-AZOXYCYANIDE
@MOLECULE
CIZYEP
   29    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -7.3946    -1.6394    13.0681 S.3      1  UNCH -0.3310
   2 C1     -10.2275    -2.4964    12.6264 C.1      1  UNCH  0.4921
   3 C2      -9.4937    -3.2677    13.5893 C.2      1  UNCH  0.0366
   4 C3      -8.1773    -3.0335    13.8717 C.2      1  UNCH  0.2010
   5 C7     -10.2761    -4.3210    14.2856 C.2      1  UNCH  0.0284
   6 C8     -10.4768    -4.2643    15.6736 C.2      1  UNCH -0.1500
   7 C9     -11.2279    -5.2457    16.3233 C.2      1  UNCH -0.1500
   8 C10    -11.7927    -6.2893    15.5928 C.2      1  UNCH -0.1500
   9 C11    -11.6098    -6.3526    14.2126 C.2      1  UNCH -0.1500
  10 C12    -10.8584    -5.3725    13.5602 C.2      1  UNCH -0.1500
  11 C4      -6.4349    -2.5401    11.8278 C.3      1  UNCH  0.2300
  12 C5      -7.3062    -5.2631    14.6420 C.3      1  UNCH  0.3691
  13 C6      -6.3641    -3.2118    15.6033 C.3      1  UNCH  0.3691
  14 N2      -7.4169    -3.8074    14.7778 N.3      1  UNCH -0.8382
  15 N1     -10.8416    -1.9111    11.8325 N.1      1  UNCH -0.5571
  16 H8     -10.0424    -3.4549    16.2574 H        1  UNCH  0.1500
  17 H9     -11.3745    -5.1923    17.3991 H        1  UNCH  0.1500
  18 H10    -12.3811    -7.0506    16.0988 H        1  UNCH  0.1500
  19 H11    -12.0576    -7.1626    13.6421 H        1  UNCH  0.1500
  20 H12    -10.7320    -5.4390    12.4814 H        1  UNCH  0.1500
  21 H41     -7.0951    -3.1273    11.1834 H        1  UNCH  0.0000
  22 H42     -5.8885    -1.8255    11.2067 H        1  UNCH  0.0000
  23 H43     -5.7126    -3.2063    12.3074 H        1  UNCH  0.0000
  24 H51     -7.8070    -5.6369    13.7432 H        1  UNCH  0.0000
  25 H52     -6.2547    -5.5622    14.5632 H        1  UNCH  0.0000
  26 H53     -7.7370    -5.7561    15.5190 H        1  UNCH  0.0000
  27 H61     -6.6672    -2.2295    15.9815 H        1  UNCH  0.0000
  28 H62     -6.1608    -3.8412    16.4770 H        1  UNCH  0.0000
  29 H63     -5.4347    -3.1072    15.0337 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1   11 1 
   3    2    3 1 
   4    2   15 3 
   5    3    4 2 
   6    3    5 1 
   7    4   14 1 
   8    5    6 2 
   9    5   10 1 
  10    6    7 1 
  11    6   16 1 
  12    7    8 2 
  13    7   17 1 
  14    8    9 1 
  15    8   18 1 
  16    9   10 2 
  17    9   19 1 
  18   10   20 1 
  19   11   21 1 
  20   11   22 1 
  21   11   23 1 
  22   12   14 1 
  23   12   24 1 
  24   12   25 1 
  25   12   26 1 
  26   13   14 1 
  27   13   27 1 
  28   13   28 1 
  29   13   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE
@MOLECULE
CIZZUG
   20    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.0608    -4.0330    14.8926 S.3      1  CIZZ -0.0800
   2 C2      -8.4469    -4.1200    14.3276 C.2      1  CIZZ  0.4421
   3 N3      -7.5213    -4.1684    15.2663 N.2      1  CIZZ -0.5653
   4 C4      -8.1194    -4.1432    16.5143 C.2      1  CIZZ  0.0772
   5 C5      -9.4901    -4.0708    16.4879 C.2      1  CIZZ  0.1200
   6 N6     -10.3686    -4.0285    17.6117 N.2      1  CIZZ  0.9600
   7 O7     -11.5858    -3.9567    17.4054 O.3      1  CIZZ -0.5200
   8 O8      -9.8306    -4.0668    18.7266 O.2      1  CIZZ -0.5200
   9 N9      -8.1431    -4.1277    12.9842 N.3      1  CIZZ -0.4241
  10 C10     -9.0645    -4.1421    11.9304 C.2      1  CIZZ  0.6900
  11 N11     -8.3390    -4.1875    10.7400 N.3      1  CIZZ -0.7301
  12 C12     -6.9477    -3.9458    10.9857 C.3      1  CIZZ  0.3001
  13 C13     -6.7942    -4.2256    12.4709 C.3      1  CIZZ  0.3001
  14 O14    -10.2826    -4.1080    11.9410 O.2      1  CIZZ -0.5700
  15 H4      -7.4988    -4.1794    17.4028 H        1  CIZZ  0.1500
  16 H11     -8.8267    -4.0061     9.8715 H        1  CIZZ  0.3700
  17 H121    -6.3280    -4.5883    10.3558 H        1  CIZZ  0.0000
  18 H122    -6.7435    -2.8956    10.7533 H        1  CIZZ  0.0000
  19 H131    -6.4334    -5.2454    12.6459 H        1  CIZZ  0.0000
  20 H132    -6.1259    -3.5089    12.9582 H        1  CIZZ  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    2    9 am
   5    3    4 1 
   6    4    5 2 
   7    4   15 1 
   8    5    6 1 
   9    6    7 1 
  10    6    8 2 
  11    9   10 am
  12    9   13 1 
  13   10   11 am
  14   10   14 2 
  15   11   12 1 
  16   11   16 1 
  17   12   13 1 
  18   12   17 1 
  19   12   18 1 
  20   13   19 1 
  21   13   20 1 
@SUBSTRUCTURE
   1  CIZZ    1
@COMMENT
COMMENT 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE
@MOLECULE
COBKIN01
   25    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.2733    -4.6182    13.8940 O.3      1  UNCH -0.1800
   2 O2      -6.4584    -7.3650    14.7610 O.2      1  UNCH -0.5700
   3 O3      -7.4828    -3.8424    14.9761 O.3      1  UNCH -0.4300
   4 O4      -8.5562    -4.9409    16.6939 O.2      1  UNCH -0.5700
   5 N1      -9.4870    -5.8025    13.5648 N.3      1  UNCH -0.4160
   6 N2      -6.9616    -6.6126    12.6844 N.3      1  UNCH -0.8000
   7 C1      -8.3809    -5.9863    14.5608 C.3      1  UNCH  0.1580
   8 C2      -9.6821    -6.7680    14.6341 C.3      1  UNCH -0.0420
   9 C3      -7.1884    -6.7068    14.0307 C.2      1  UNCH  0.6300
  10 C4      -8.1555    -4.8887    15.5376 C.2      1  UNCH  0.7200
  11 C5      -7.2469    -2.7238    15.8410 C.3      1  UNCH  0.2800
  12 C6      -8.4363    -1.7822    15.8088 C.3      1  UNCH  0.0000
  13 C7     -10.4889    -3.8841    12.6945 C.3      1  UNCH  0.2800
  14 H1      -7.6825    -6.2274    12.0869 H        1  UNCH  0.3700
  15 H2      -6.2426    -7.1979    12.2829 H        1  UNCH  0.3700
  16 H3     -10.3894    -6.5264    15.4193 H        1  UNCH  0.1000
  17 H4      -9.6682    -7.8121    14.3465 H        1  UNCH  0.1000
  18 H5      -9.5343    -3.5639    12.2646 H        1  UNCH  0.0000
  19 H6     -11.0489    -4.4858    11.9715 H        1  UNCH  0.0000
  20 H7     -11.0764    -2.9947    12.9380 H        1  UNCH  0.0000
  21 H8      -7.0184    -3.0483    16.8626 H        1  UNCH  0.0000
  22 H9      -6.3589    -2.2075    15.4618 H        1  UNCH  0.0000
  23 H10     -8.6500    -1.4681    14.7818 H        1  UNCH  0.0000
  24 H11     -8.2447    -0.8940    16.4174 H        1  UNCH  0.0000
  25 H12     -9.3384    -2.2755    16.1842 H        1  UNCH  0.0000
@BOND
   1    1    5 1 
   2    1   13 1 
   3    2    9 2 
   4    3   10 1 
   5    3   11 1 
   6    4   10 2 
   7    5    7 1 
   8    5    8 1 
   9    6    9 am
  10    6   14 1 
  11    6   15 1 
  12    7    8 1 
  13    7    9 1 
  14    7   10 1 
  15    8   16 1 
  16    8   17 1 
  17   11   12 1 
  18   11   21 1 
  19   11   22 1 
  20   12   23 1 
  21   12   24 1 
  22   12   25 1 
  23   13   18 1 
  24   13   19 1 
  25   13   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO
@MOLECULE
COCXUN
   22    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.8396    -3.3864    13.4172 C.2      1  COCX  0.3494
   2 C2      -8.4824    -3.8075    12.9716 C.2      1  COCX -0.1356
   3 C3      -7.6460    -4.4968    13.7505 C.2      1  COCX -0.1356
   4 C4      -7.9904    -4.9102    15.1391 C.2      1  COCX  0.3494
   5 C5      -9.7420    -4.8589    16.9207 C.2      1  COCX -0.1500
   6 C6     -11.0007    -4.4960    17.4018 C.2      1  COCX -0.1500
   7 C7     -11.8722    -3.7779    16.5903 C.2      1  COCX -0.1500
   8 C8     -11.4852    -3.4224    15.2975 C.2      1  COCX -0.1500
   9 C9     -10.2191    -3.7833    14.8035 C.2      1  COCX  0.0862
  10 C10     -9.3428    -4.5055    15.6196 C.2      1  COCX  0.0862
  11 C11    -10.3890    -2.3448    11.4622 C.1      1  COCX  0.6631
  12 C12     -6.0042    -5.9583    15.5454 C.1      1  COCX  0.6631
  13 N1     -10.0984    -2.0343    10.3846 N.1      1  COCX -0.5571
  14 N2     -10.6956    -2.7173    12.7090 N.2      1  COCX -0.5560
  15 N3      -4.9526    -6.2749    15.1763 N.1      1  COCX -0.5571
  16 N4      -7.2229    -5.5790    15.9427 N.2      1  COCX -0.5560
  17 H2      -8.1640    -3.5398    11.9687 H        1  COCX  0.1500
  18 H3      -6.6708    -4.7704    13.3592 H        1  COCX  0.1500
  19 H5      -9.0778    -5.4209    17.5750 H        1  COCX  0.1500
  20 H6     -11.2989    -4.7749    18.4102 H        1  COCX  0.1500
  21 H7     -12.8543    -3.4932    16.9618 H        1  COCX  0.1500
  22 H8     -12.1850    -2.8603    14.6816 H        1  COCX  0.1500
@BOND
   1    1   14 2 
   2    1    9 1 
   3    1    2 1 
   4    2   17 1 
   5    2    3 2 
   6    3   18 1 
   7    3    4 1 
   8    4   16 2 
   9    4   10 1 
  10    5   19 1 
  11    5   10 1 
  12    5    6 2 
  13    6   20 1 
  14    6    7 1 
  15    7   21 1 
  16    7    8 2 
  17    8   22 1 
  18    8    9 1 
  19    9   10 2 
  20   11   14 1 
  21   11   13 3 
  22   12   16 1 
  23   12   15 3 
@SUBSTRUCTURE
   1  COCX    1
@COMMENT
COMMENT N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE
@MOLECULE
COGDEH
   23    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.8470    -5.9114    17.7786 N.2      1  COGD -0.3381
   2 N2      -8.8310    -6.1660    18.6722 N.2      1  COGD  0.0000
   3 N3      -7.6633    -5.7390    18.2096 N.2      1  COGD -0.4180
   4 N4      -7.9344    -5.2077    17.0121 N.3      1  COGD  0.7716
   5 N5      -6.9825    -4.6603    16.2223 N.2      1  COGD -0.6520
   6 N6      -9.8253    -4.8474    15.5837 N.2      1  COGD -0.5760
   7 C1      -9.2901    -5.3148    16.7444 C.2      1  COGD  0.3125
   8 C2      -7.4796    -4.2082    15.1072 C.2      1  COGD  0.4356
   9 C3      -8.9721    -4.3017    14.7621 C.2      1  COGD  0.3638
  10 C4      -6.5856    -3.5736    14.1160 C.2      1  COGD -0.1356
  11 C5      -7.0602    -3.0982    12.9606 C.2      1  COGD -0.1784
  12 C6      -8.4769    -3.1719    12.6020 C.2      1  COGD  0.0284
  13 C7      -9.4192    -3.7515    13.4617 C.2      1  COGD  0.0862
  14 C8      -8.9081    -2.6537    11.3737 C.2      1  COGD -0.1500
  15 C9     -10.2565    -2.7142    11.0124 C.2      1  COGD -0.1500
  16 C10    -11.1868    -3.2923    11.8733 C.2      1  COGD -0.1500
  17 C11    -10.7714    -3.8118    13.0987 C.2      1  COGD -0.1500
  18 H4      -5.5329    -3.5131    14.3707 H        1  COGD  0.1500
  19 H5      -6.3790    -2.6363    12.2504 H        1  COGD  0.1500
  20 H8      -8.2021    -2.1969    10.6829 H        1  COGD  0.1500
  21 H9     -10.5814    -2.3091    10.0564 H        1  COGD  0.1500
  22 H10    -12.2363    -3.3389    11.5911 H        1  COGD  0.1500
  23 H11    -11.5071    -4.2611    13.7632 H        1  COGD  0.1500
@BOND
   1    1    7 2 
   2    1    2 1 
   3    2    3 2 
   4    3    4 1 
   5    4    7 am
   6    4    5 1 
   7    5    8 2 
   8    6    9 2 
   9    6    7 am
  10    8   10 1 
  11    8    9 1 
  12    9   13 1 
  13   10   18 1 
  14   10   11 2 
  15   11   19 1 
  16   11   12 1 
  17   12   14 1 
  18   12   13 2 
  19   13   17 1 
  20   14   20 1 
  21   14   15 2 
  22   15   21 1 
  23   15   16 1 
  24   16   22 1 
  25   16   17 2 
  26   17   23 1 
@SUBSTRUCTURE
   1  COGD    1
@COMMENT
COMMENT NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE
@MOLECULE
COGYAY
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -7.5022    -1.0292    11.6230 CL       1  COGH -0.1230
   2 N1     -10.0706    -3.6881    12.7757 N.2      1  COGH -0.7068
   3 N2      -8.9954    -3.8133    13.6091 N.3      1  COGH  0.8590
   4 N3      -7.9605    -2.9597    13.3761 N.2      1  COGH -0.7068
   5 C4      -8.4106    -2.2584    12.3376 C.2      1  COGH  0.4118
   6 C5      -9.6843    -2.6945    11.9713 C.2      1  COGH  0.1388
   7 C6      -8.9595    -4.7739    14.6534 C.2      1  COGH -0.0230
   8 C7      -7.8341    -4.8669    15.4853 C.2      1  COGH -0.1500
   9 C8      -7.8030    -5.8134    16.5114 C.2      1  COGH -0.1500
  10 C9      -8.8887    -6.6661    16.7104 C.2      1  COGH -0.1500
  11 C10    -10.0097    -6.5767    15.8852 C.2      1  COGH -0.1500
  12 C11    -10.0493    -5.6331    14.8566 C.2      1  COGH -0.1500
  13 H1     -10.3345    -2.3490    11.1805 H        1  COGH  0.1500
  14 H2      -6.9762    -4.2113    15.3475 H        1  COGH  0.1500
  15 H3      -6.9305    -5.8853    17.1563 H        1  COGH  0.1500
  16 H4      -8.8611    -7.4019    17.5104 H        1  COGH  0.1500
  17 H5     -10.8545    -7.2428    16.0427 H        1  COGH  0.1500
  18 H6     -10.9334    -5.5800    14.2242 H        1  COGH  0.1500
@BOND
   1    1    5 1 
   2    2    3 1 
   3    2    6 2 
   4    3    4 1 
   5    3    7 1 
   6    4    5 2 
   7    5    6 1 
   8    6   13 1 
   9    7    8 2 
  10    7   12 1 
  11    8    9 1 
  12    8   14 1 
  13    9   10 2 
  14    9   15 1 
  15   10   11 1 
  16   10   16 1 
  17   11   12 2 
  18   11   17 1 
  19   12   18 1 
@SUBSTRUCTURE
   1  COGH    1
@COMMENT
COMMENT 2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE
@MOLECULE
COHKOZ
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.2992    -2.2928    14.0617 S.3      1  UNCH  0.1807
   2 O9     -10.6583    -4.0781    15.9912 O.3      1  UNCH -0.4300
   3 N2      -8.1078    -2.1634    12.8931 N.2      1  UNCH -0.5095
   4 N4      -7.9944    -4.4165    13.6068 N.2      1  UNCH -0.5653
   5 N7      -5.6033    -3.7707    11.1208 N.1      1  UNCH -0.5571
   6 N11     -9.4309    -6.0008    15.5360 N.2      1  UNCH -0.8500
   7 C3      -7.5452    -3.3714    12.8033 C.2      1  UNCH  0.5350
   8 C5      -8.9751    -3.9464    14.3588 C.2      1  UNCH  0.2931
   9 C6      -6.4722    -3.5858    11.8714 C.1      1  UNCH  0.5381
  10 C8      -9.6871    -4.7517    15.3223 C.2      1  UNCH  0.6850
  11 C10    -11.3924    -4.8369    16.9586 C.3      1  UNCH  0.2800
  12 H11     -8.6595    -6.2799    14.9115 H        1  UNCH  0.4000
  13 H101   -12.1328    -4.1731    17.4138 H        1  UNCH  0.0000
  14 H102   -11.9217    -5.6644    16.4761 H        1  UNCH  0.0000
  15 H103   -10.7260    -5.2018    17.7463 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    8 1 
   3    2   10 1 
   4    2   11 1 
   5    3    7 2 
   6    4    7 am
   7    4    8 2 
   8    5    9 3 
   9    6   10 2 
  10    6   12 1 
  11    7    9 1 
  12    8   10 1 
  13   11   13 1 
  14   11   14 1 
  15   11   15 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE
@MOLECULE
COJFIQ
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.8081    -5.5748    13.6429 N.2      1  COJF -0.1790
   2 C2      -7.6263    -6.0940    14.0128 C.2      1  COJF  0.5210
   3 N3      -6.7090    -5.4676    14.7809 N.2      1  COJF -0.5790
   4 C4      -7.1238    -4.2140    15.1317 C.2      1  COJF  0.6190
   5 C5      -8.3326    -3.6245    14.7774 C.2      1  COJF  0.3090
   6 C6      -9.2558    -4.3477    13.9913 C.2      1  COJF  0.5020
   7 N6     -10.4844    -3.9580    13.4726 N.3      1  COJF -0.8382
   8 N7      -8.2996    -2.3641    15.3687 N.2      1  COJF -0.7000
   9 C8      -7.1435    -2.1887    16.0331 C.2      1  COJF  0.6500
  10 N9      -6.4382    -3.3124    15.8867 N.3      1  COJF -0.7000
  11 C10    -11.6397    -4.7211    13.9795 C.3      1  COJF  0.3691
  12 C11    -10.7542    -2.5226    13.3282 C.3      1  COJF  0.3691
  13 H1      -9.4065    -6.1141    13.0153 H        1  COJF  0.4570
  14 H7      -9.0291    -1.6527    15.3375 H        1  COJF  0.4500
  15 H8      -6.8453    -1.3027    16.5857 H        1  COJF  0.1500
  16 H9      -5.5138    -3.4808    16.2811 H        1  COJF  0.4500
  17 H10    -11.8105    -4.5057    15.0403 H        1  COJF  0.0000
  18 H11    -12.5443    -4.4548    13.4221 H        1  COJF  0.0000
  19 H12    -11.4915    -5.7994    13.8580 H        1  COJF  0.0000
  20 H13     -9.9064    -2.0067    12.8642 H        1  COJF  0.0000
  21 H14    -11.6201    -2.3695    12.6749 H        1  COJF  0.0000
  22 H15    -10.9742    -2.0614    14.2968 H        1  COJF  0.0000
  23 H2      -7.3865    -7.0932    13.6538 H        1  COJF  0.1500
@BOND
   1    1   13 1 
   2    1    6 2 
   3    1    2 am
   4    2   23 1 
   5    2    3 2 
   6    3    4 1 
   7    4   10 1 
   8    4    5 2 
   9    5    8 1 
  10    5    6 1 
  11    6    7 am
  12    7   12 1 
  13    7   11 1 
  14    8   14 1 
  15    8    9 2 
  16    9   15 1 
  17    9   10 am
  18   10   16 1 
  19   11   19 1 
  20   11   18 1 
  21   11   17 1 
  22   12   22 1 
  23   12   21 1 
  24   12   20 1 
@SUBSTRUCTURE
   1  COJF    1
@COMMENT
COMMENT N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE
@MOLECULE
COKDEL
   25    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.4142    -2.5749    12.8727 S.2      1  COKD  0.3585
   2 O1      -8.0402    -2.5799    12.2715 O.2      1  COKD -0.5000
   3 O2      -9.4315    -3.6972    14.0286 O.3      1  COKD -0.3320
   4 C1     -10.4886    -3.5430    11.7847 C.3      1  COKD  0.1935
   5 C2      -8.5569    -3.4558    15.1377 C.3      1  COKD  0.4800
   6 C3      -9.3302    -2.7803    16.2046 C.1      1  COKD -0.2000
   7 C4      -9.9596    -2.2226    17.0626 C.1      1  COKD -0.1770
   8 C5      -7.9479    -4.8170    15.6045 C.3      1  COKD  0.0000
   9 C6      -7.1461    -5.4355    14.4379 C.3      1  COKD  0.0000
  10 C7      -6.9829    -4.6075    16.7881 C.3      1  COKD  0.0000
  11 C8      -9.0389    -5.8266    16.0148 C.3      1  COKD  0.0000
  12 H2      -7.7237    -2.7996    14.8469 H        1  COKD  0.0000
  13 H4     -10.5179    -1.7284    17.8241 H        1  COKD  0.1770
  14 H11    -11.4662    -3.6650    12.2571 H        1  COKD  0.0000
  15 H12    -10.6051    -3.0061    10.8405 H        1  COKD  0.0000
  16 H13    -10.0394    -4.5211    11.5956 H        1  COKD  0.0000
  17 H61     -6.6619    -6.3706    14.7421 H        1  COKD  0.0000
  18 H62     -7.7894    -5.6648    13.5813 H        1  COKD  0.0000
  19 H63     -6.3610    -4.7525    14.0943 H        1  COKD  0.0000
  20 H71     -7.5046    -4.2422    17.6789 H        1  COKD  0.0000
  21 H72     -6.4890    -5.5460    17.0649 H        1  COKD  0.0000
  22 H73     -6.2001    -3.8836    16.5351 H        1  COKD  0.0000
  23 H81     -9.7368    -6.0217    15.1933 H        1  COKD  0.0000
  24 H82     -8.5953    -6.7870    16.3026 H        1  COKD  0.0000
  25 H83     -9.6197    -5.4689    16.8714 H        1  COKD  0.0000
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    4 1 
   4    3    5 1 
   5    4   14 1 
   6    4   15 1 
   7    4   16 1 
   8    5    6 1 
   9    5    8 1 
  10    5   12 1 
  11    6    7 3 
  12    7   13 1 
  13    8    9 1 
  14    8   10 1 
  15    8   11 1 
  16    9   17 1 
  17    9   18 1 
  18    9   19 1 
  19   10   20 1 
  20   10   21 1 
  21   10   22 1 
  22   11   23 1 
  23   11   24 1 
  24   11   25 1 
@SUBSTRUCTURE
   1  COKD    1
@COMMENT
COMMENT (3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE
@MOLECULE
COKROJ
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1     -11.7756    -6.9576    14.0971 H        1  CHGB  0.1500
   2 H2     -10.0564    -7.5763    10.7657 H        1  CHGB  0.0000
   3 H3      -9.5397    -8.9517    11.7613 H        1  CHGB  0.0000
   4 H4     -11.2448    -8.4728    11.7260 H        1  CHGB  0.0000
   5 H5      -6.8322    -3.7730    15.0166 H        1  CHGB  0.1500
   6 H6      -6.1318    -1.8760    13.5944 H        1  CHGB  0.1500
   7 H7      -9.9046     0.0674    14.3418 H        1  CHGB  0.1500
   8 H8     -10.5932    -1.8368    15.7655 H        1  CHGB  0.1500
   9 H9      -6.5644     0.4208    12.9832 H        1  CHGB  0.4000
  10 H10     -8.0357     1.1907    13.2876 H        1  CHGB  0.4000
  11 O1      -8.7343    -6.6509    12.9391 O.3      1  CHGB -0.0191
  12 N1      -8.6709    -5.8276    14.0458 N.2      1  CHGB -0.4097
  13 C1      -9.8803    -5.8711    14.6169 C.2      1  CHGB -0.0172
  14 C2     -10.7441    -6.7224    13.8853 C.2      1  CHGB -0.1500
  15 C3      -9.9786    -7.1860    12.8464 C.2      1  CHGB -0.0400
  16 C4     -10.2180    -8.0942    11.7161 C.3      1  CHGB  0.1800
  17 N2     -10.2726    -5.1939    15.7479 N.3      1  CHGB -0.2341
  18 C5      -8.7456    -2.9054    15.4818 C.2      1  CHGB -0.0090
  19 C6      -7.4876    -2.9166    14.8831 C.2      1  CHGB -0.1500
  20 C7      -7.0973    -1.8359    14.0881 C.2      1  CHGB -0.1500
  21 C8      -7.9310    -0.7216    13.9383 C.2      1  CHGB  0.1000
  22 C9      -9.2112    -0.7513    14.5038 C.2      1  CHGB -0.1500
  23 C10     -9.6138    -1.8288    15.2969 C.2      1  CHGB -0.1500
  24 N3      -7.5705     0.3178    13.0638 N.3      1  CHGB -0.9000
  25 O2      -9.9077    -3.5366    17.6514 O.3      1  CHGB -0.6500
  26 O3      -7.9901    -4.8830    16.9665 O.3      1  CHGB -0.6500
  27 S1      -9.2582    -4.2738    16.5615 S.3      1  CHGB  0.8491
@BOND
   1    1   14 1 
   2    2   16 1 
   3    3   16 1 
   4    4   16 1 
   5    5   19 1 
   6    6   20 1 
   7    7   22 1 
   8    8   23 1 
   9    9   24 1 
  10   10   24 1 
  11   11   15 1 
  12   11   12 1 
  13   12   13 2 
  14   13   17 am
  15   13   14 1 
  16   14   15 2 
  17   15   16 1 
  18   17   27 1 
  19   18   27 1 
  20   18   23 1 
  21   18   19 2 
  22   19   20 1 
  23   20   21 2 
  24   21   24 1 
  25   21   22 1 
  26   22   23 2 
  27   25   27 1 
  28   26   27 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE
@MOLECULE
COLZUY
   44    46    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1     -10.1443    -5.9215    13.9723 P        1  COLZ  0.0551
   2 C1      -7.4708    -6.3066    15.5891 C.3      1  COLZ  0.0000
   3 C2      -7.4607    -6.3720    14.0562 C.3      1  COLZ  0.2700
   4 N1      -8.5694    -5.6359    13.4687 N.3      1  COLZ -0.6510
   5 C3      -8.2971    -4.9471    12.2099 C.3      1  COLZ  0.2700
   6 C4      -7.3664    -3.6979    12.2907 C.3      1  COLZ  0.2700
   7 N2      -9.9927    -5.9932    15.6572 N.3      1  COLZ -0.6510
   8 C5      -8.8218    -6.6832    16.2085 C.3      1  COLZ  0.2700
   9 C6     -10.3750    -7.6834    13.5363 C.3      1  COLZ  0.1669
  10 N2B     -7.7757    -2.4998    13.0527 N.3      1  COLZ -0.6510
  11 C4B    -10.4020    -4.7952    16.4191 C.3      1  COLZ  0.2700
  12 P1B     -7.6241    -2.5715    14.7376 P        1  COLZ  0.0551
  13 C5B     -8.9465    -1.8098    12.5014 C.3      1  COLZ  0.2700
  14 C3B     -9.4713    -3.5459    16.5000 C.3      1  COLZ  0.2700
  15 N1B     -9.1990    -2.8571    15.2412 N.3      1  COLZ -0.6510
  16 C6B     -7.3934    -0.8097    15.1736 C.3      1  COLZ  0.1669
  17 C1B    -10.2976    -2.1864    13.1208 C.3      1  COLZ  0.0000
  18 C2B    -10.3076    -2.1210    14.6537 C.3      1  COLZ  0.2700
  19 H1      -6.7033    -6.9890    15.9748 H        1  COLZ  0.0000
  20 H2      -7.1743    -5.3082    15.9199 H        1  COLZ  0.0000
  21 H3      -6.4939    -5.9796    13.7202 H        1  COLZ  0.0000
  22 H4      -7.4811    -7.4187    13.7277 H        1  COLZ  0.0000
  23 H5      -7.8412    -5.6635    11.5124 H        1  COLZ  0.0000
  24 H6      -9.2249    -4.6379    11.7116 H        1  COLZ  0.0000
  25 H7      -6.3723    -4.0173    12.6328 H        1  COLZ  0.0000
  26 H8      -7.1849    -3.3758    11.2553 H        1  COLZ  0.0000
  27 H9      -8.9655    -7.7647    16.0832 H        1  COLZ  0.0000
  28 H10     -8.7660    -6.5437    17.2960 H        1  COLZ  0.0000
  29 H11     -9.6048    -8.3476    13.9362 H        1  COLZ  0.0000
  30 H12    -11.3416    -8.0375    13.9085 H        1  COLZ  0.0000
  31 H13    -10.3806    -7.8023    12.4480 H        1  COLZ  0.0000
  32 H14    -11.3961    -4.4757    16.0770 H        1  COLZ  0.0000
  33 H15    -10.5834    -5.1173    17.4545 H        1  COLZ  0.0000
  34 H16     -8.8029    -0.7283    12.6267 H        1  COLZ  0.0000
  35 H17     -9.0024    -1.9493    11.4139 H        1  COLZ  0.0000
  36 H18     -9.9272    -2.8295    17.1974 H        1  COLZ  0.0000
  37 H19     -8.5435    -3.8551    16.9983 H        1  COLZ  0.0000
  38 H20     -8.1635    -0.1454    14.7737 H        1  COLZ  0.0000
  39 H21     -7.3878    -0.6908    16.2618 H        1  COLZ  0.0000
  40 H22     -6.4268    -0.4555    14.8014 H        1  COLZ  0.0000
  41 H23    -11.0650    -1.5040    12.7351 H        1  COLZ  0.0000
  42 H24    -10.5940    -3.1848    12.7900 H        1  COLZ  0.0000
  43 H25    -11.2745    -2.5134    14.9897 H        1  COLZ  0.0000
  44 H26    -10.2873    -1.0743    14.9821 H        1  COLZ  0.0000
@BOND
   1    1    9 1 
   2    1    7 1 
   3    1    4 1 
   4    2   20 1 
   5    2   19 1 
   6    2    8 1 
   7    2    3 1 
   8    3   22 1 
   9    3   21 1 
  10    3    4 1 
  11    4    5 1 
  12    5   24 1 
  13    5   23 1 
  14    5    6 1 
  15    6   26 1 
  16    6   25 1 
  17    6   10 1 
  18    7   11 1 
  19    7    8 1 
  20    8   28 1 
  21    8   27 1 
  22    9   31 1 
  23    9   30 1 
  24    9   29 1 
  25   10   13 1 
  26   10   12 1 
  27   11   33 1 
  28   11   32 1 
  29   11   14 1 
  30   12   16 1 
  31   12   15 1 
  32   13   35 1 
  33   13   34 1 
  34   13   17 1 
  35   14   37 1 
  36   14   36 1 
  37   14   15 1 
  38   15   18 1 
  39   16   40 1 
  40   16   39 1 
  41   16   38 1 
  42   17   42 1 
  43   17   41 1 
  44   17   18 1 
  45   18   44 1 
  46   18   43 1 
@SUBSTRUCTURE
   1  COLZ    1
@COMMENT
COMMENT N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE
@MOLECULE
COMDIR
   23    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1     -6.0409    -6.1219    12.2892 BR       1  UNCH -0.1100
   2 BR2     -8.6569    -1.8387    15.5228 BR       1  UNCH -0.2300
   3 O1      -9.5091    -2.3850    12.4428 O.2      1  UNCH -0.5700
   4 O2      -7.5248    -6.7012    14.9028 O.2      1  UNCH -0.5700
   5 C1      -8.9646    -3.2321    13.1503 C.2      1  UNCH  0.4946
   6 C2      -7.8898    -4.0407    12.5510 C.2      1  UNCH -0.1356
   7 C3      -7.3788    -5.1245    13.1394 C.2      1  UNCH  0.1244
   8 C4      -7.8684    -5.6031    14.4632 C.2      1  UNCH  0.4946
   9 C5      -8.7664    -4.7135    15.2900 C.3      1  UNCH  0.0610
  10 C6      -9.3283    -3.4481    14.6041 C.3      1  UNCH  0.2910
  11 C7     -10.8585    -3.5792    14.8192 C.3      1  UNCH  0.1382
  12 C8     -11.3516    -4.7339    13.9676 C.2      1  UNCH -0.2882
  13 C9     -10.8542    -5.8586    14.5015 C.2      1  UNCH -0.2882
  14 C10    -10.0570    -5.4610    15.7248 C.3      1  UNCH  0.1382
  15 C11    -10.9266    -4.2851    16.1828 C.3      1  UNCH  0.0000
  16 H2      -7.5583    -3.7103    11.5717 H        1  UNCH  0.1500
  17 H7     -11.4586    -2.6707    14.7439 H        1  UNCH  0.0000
  18 H10     -9.9290    -6.2539    16.4633 H        1  UNCH  0.0000
  19 H5      -8.1923    -4.4555    16.1903 H        1  UNCH  0.0000
  20 H8     -11.9548    -4.6467    13.0746 H        1  UNCH  0.1500
  21 H9     -10.9812    -6.8667    14.1318 H        1  UNCH  0.1500
  22 H11    -11.9444    -4.5796    16.4714 H        1  UNCH  0.0000
  23 H11_   -10.4845    -3.7144    17.0059 H        1  UNCH  0.0000
@BOND
   1    1    7 1 
   2    2   10 1 
   3    3    5 2 
   4    4    8 2 
   5    5    6 1 
   6    5   10 1 
   7    6    7 2 
   8    6   16 1 
   9    7    8 1 
  10    8    9 1 
  11    9   10 1 
  12    9   14 1 
  13    9   19 1 
  14   10   11 1 
  15   11   12 1 
  16   11   15 1 
  17   11   17 1 
  18   12   13 2 
  19   12   20 1 
  20   13   14 1 
  21   13   21 1 
  22   14   15 1 
  23   14   18 1 
  24   15   22 1 
  25   15   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE
@MOLECULE
COMKAQ
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -10.3319    -4.6906    13.6369 C.2      1  UNCH  0.6670
   2 O1     -11.3782    -5.1670    14.0504 O.2      1  UNCH -0.5700
   3 O2     -10.2486    -3.4430    13.0837 O.3      1  UNCH -0.4300
   4 C2      -8.9346    -3.2196    12.5427 C.3      1  UNCH  0.2800
   5 C3      -7.9734    -4.2387    13.1302 C.3      1  UNCH  0.0000
   6 C4      -7.5239    -4.0323    14.5960 C.3      1  UNCH  0.0000
   7 C5      -8.0954    -5.4316    14.9192 C.3      1  UNCH  0.1810
   8 C6      -8.9317    -5.3308    13.6268 C.3      1  UNCH  0.0530
   9 C7      -8.8105    -5.5422    16.1697 C.1      1  UNCH  0.3761
  10 N1      -9.3516    -5.6261    17.1917 N.1      1  UNCH -0.5571
  11 H1      -9.0035    -3.3230    11.4545 H        1  UNCH  0.0000
  12 H2      -8.6267    -2.1947    12.7716 H        1  UNCH  0.0000
  13 H3      -7.1775    -4.5826    12.4619 H        1  UNCH  0.0000
  14 H4      -6.4432    -3.9321    14.7367 H        1  UNCH  0.0000
  15 H5      -8.0185    -3.1973    15.1074 H        1  UNCH  0.0000
  16 H6      -7.3232    -6.2091    14.8292 H        1  UNCH  0.0000
  17 H7      -8.9170    -6.2461    13.0229 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    8 1 
   4    3    4 1 
   5    4    5 1 
   6    4   11 1 
   7    4   12 1 
   8    5    6 1 
   9    5    8 1 
  10    5   13 1 
  11    6    7 1 
  12    6   14 1 
  13    6   15 1 
  14    7    8 1 
  15    7    9 1 
  16    7   16 1 
  17    8   17 1 
  18    9   10 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI
@MOLECULE
COMWOQ
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1     -10.0346    -5.7925    13.8515 N.3      1  COMW  0.0332
   2 C2     -10.8888    -5.1048    14.6725 C.2      1  COMW -0.3016
   3 C3     -10.2710    -3.9263    15.0508 C.2      1  COMW -0.0860
   4 C4      -7.9037    -3.0036    14.4163 C.2      1  COMW -0.1500
   5 C5      -6.7548    -3.3024    13.6752 C.2      1  COMW -0.1500
   6 C6      -6.6691    -4.4857    12.9465 C.2      1  COMW -0.1500
   7 C7      -7.7242    -5.4025    12.9360 C.2      1  COMW -0.1500
   8 C8      -8.8661    -5.0877    13.6829 C.2      1  COMW -0.1516
   9 C9      -8.9844    -3.9105    14.4242 C.2      1  COMW  0.0000
  10 C10    -10.8629    -2.9281    15.9224 C.2      1  COMW  0.5960
  11 O11    -10.3120    -1.8834    16.2562 O.2      1  COMW -0.5700
  12 H12    -10.2263    -6.6893    13.4259 H        1  COMW  0.2700
  13 H13    -11.8607    -5.5138    14.9155 H        1  COMW  0.1500
  14 H14     -7.9614    -2.0770    14.9823 H        1  COMW  0.1500
  15 H15     -5.9239    -2.6013    13.6713 H        1  COMW  0.1500
  16 H16     -5.7678    -4.7001    12.3767 H        1  COMW  0.1500
  17 H17     -7.6527    -6.3233    12.3665 H        1  COMW  0.1500
  18 H18    -11.8772    -3.1647    16.2863 H        1  COMW  0.0600
@BOND
   1    1   12 1 
   2    1    8 1 
   3    1    2 1 
   4    2   13 1 
   5    2    3 2 
   6    3   10 1 
   7    3    9 1 
   8    4   14 1 
   9    4    9 1 
  10    4    5 2 
  11    5   15 1 
  12    5    6 1 
  13    6   16 1 
  14    6    7 2 
  15    7   17 1 
  16    7    8 1 
  17    8    9 2 
  18   10   18 1 
  19   10   11 2 
@SUBSTRUCTURE
   1  COMW    1
@COMMENT
COMMENT 1H-INDOLE-3-CARBOXALDEHYDE
@MOLECULE
COMWUW
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.8331    -2.3825    13.3404 N.3      1  COMW  0.0332
   2 N11     -9.0178    -5.0035    16.8355 N.3      1  COMW -0.8100
   3 C2      -8.2891    -2.3282    14.6296 C.2      1  COMW -0.3016
   4 C3      -8.9785    -3.4975    14.8993 C.2      1  COMW -0.1810
   5 C4      -9.4391    -5.5512    13.3414 C.2      1  COMW -0.1500
   6 C5      -9.2163    -6.0436    12.0505 C.2      1  COMW -0.1500
   7 C6      -8.5004    -5.2945    11.1200 C.2      1  COMW -0.1500
   8 C7      -7.9852    -4.0375    11.4507 C.2      1  COMW -0.1500
   9 C8      -8.2175    -3.5613    12.7469 C.2      1  COMW -0.1516
  10 C9      -8.9338    -4.2847    13.7008 C.2      1  COMW  0.0000
  11 C10     -9.6640    -3.8507    16.1856 C.3      1  COMW  0.4510
  12 C12     -9.8527    -5.4842    17.9367 C.3      1  COMW  0.2700
  13 C13     -7.6825    -4.6676    17.3346 C.3      1  COMW  0.2700
  14 H14     -7.2949    -1.6616    12.8812 H        1  COMW  0.2700
  15 H15     -8.0862    -1.4652    15.2491 H        1  COMW  0.1500
  16 H16     -9.9881    -6.1444    14.0669 H        1  COMW  0.1500
  17 H17     -9.6034    -7.0216    11.7768 H        1  COMW  0.1500
  18 H18     -8.3359    -5.6941    10.1221 H        1  COMW  0.1500
  19 H19     -7.4249    -3.4582    10.7246 H        1  COMW  0.1500
  20 H20    -10.7060    -4.0962    15.9402 H        1  COMW  0.0000
  21 H21     -9.6936    -2.9827    16.8574 H        1  COMW  0.0000
  22 H22     -7.0031    -4.4026    16.5180 H        1  COMW  0.0000
  23 H23     -7.2312    -5.5343    17.8316 H        1  COMW  0.0000
  24 H24     -7.7052    -3.8381    18.0508 H        1  COMW  0.0000
  25 H25     -9.4043    -6.3684    18.4036 H        1  COMW  0.0000
  26 H26    -10.8371    -5.7940    17.5682 H        1  COMW  0.0000
  27 H27     -9.9977    -4.7214    18.7104 H        1  COMW  0.0000
@BOND
   1    1   14 1 
   2    1    9 1 
   3    1    3 1 
   4    2   13 1 
   5    2   12 1 
   6    2   11 1 
   7    3   15 1 
   8    3    4 2 
   9    4   11 1 
  10    4   10 1 
  11    5   16 1 
  12    5   10 1 
  13    5    6 2 
  14    6   17 1 
  15    6    7 1 
  16    7   18 1 
  17    7    8 2 
  18    8   19 1 
  19    8    9 1 
  20    9   10 2 
  21   11   21 1 
  22   11   20 1 
  23   12   27 1 
  24   12   26 1 
  25   12   25 1 
  26   13   24 1 
  27   13   23 1 
  28   13   22 1 
@SUBSTRUCTURE
   1  COMW    1
@COMMENT
COMMENT N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE
@MOLECULE
CONBAI
   36    38    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.1263    -5.5427    13.4816 N.3      1  UNCH -0.5851
   2 C1      -9.3048    -5.1890    12.0779 C.3      1  UNCH  0.3001
   3 C2     -10.2758    -5.8984    14.1778 C.2      1  UNCH  0.6900
   4 O2     -11.3852    -5.7905    13.6544 O.2      1  UNCH -0.5700
   5 N3     -10.1074    -6.3797    15.4740 N.3      1  UNCH -0.4201
   6 C3     -11.3093    -6.7935    16.1817 C.3      1  UNCH  0.3001
   7 C4      -8.8949    -6.5978    16.1477 C.2      1  UNCH  0.5770
   8 O4      -8.8596    -7.2199    17.2185 O.2      1  UNCH -0.5700
   9 C5      -7.6225    -6.0469    15.4698 C.3      1  UNCH  0.3510
  10 F5      -6.5841    -6.8844    15.7509 F        1  UNCH -0.2980
  11 C6      -7.7441    -5.7516    13.9642 C.3      1  UNCH  0.2250
  12 N1_     -7.2131    -3.2582    13.4985 N.3      1  UNCH -0.5851
  13 C1_     -6.4012    -2.9135    12.3393 C.3      1  UNCH  0.3001
  14 C2_     -8.1407    -2.3229    13.9354 C.2      1  UNCH  0.6900
  15 O2_     -8.3195    -1.2705    13.3219 O.2      1  UNCH -0.5700
  16 N3_     -8.8486    -2.6362    15.0931 N.3      1  UNCH -0.4201
  17 C3_     -9.9281    -1.7340    15.4597 C.3      1  UNCH  0.3001
  18 C4_     -8.5031    -3.6119    16.0378 C.2      1  UNCH  0.5770
  19 O4_     -9.1339    -3.7328    17.0970 O.2      1  UNCH -0.5700
  20 C5_     -7.3052    -4.5290    15.6877 C.3      1  UNCH  0.3510
  21 F5_     -6.3029    -4.2661    16.5680 F        1  UNCH -0.2980
  22 C6_     -6.8693    -4.4961    14.2193 C.3      1  UNCH  0.2250
  23 H11     -9.8925    -4.2683    12.0151 H        1  UNCH  0.0000
  24 H12     -9.8445    -5.9929    11.5672 H        1  UNCH  0.0000
  25 H13     -8.3388    -5.0445    11.5883 H        1  UNCH  0.0000
  26 H31    -11.4450    -7.8686    16.0266 H        1  UNCH  0.0000
  27 H32    -12.1967    -6.2672    15.8188 H        1  UNCH  0.0000
  28 H33    -11.2119    -6.6005    17.2548 H        1  UNCH  0.0000
  29 H6      -7.2418    -6.5033    13.3422 H        1  UNCH  0.0000
  30 H14     -5.5965    -2.2480    12.6647 H        1  UNCH  0.0000
  31 H15     -7.0071    -2.4036    11.5845 H        1  UNCH  0.0000
  32 H16     -5.9773    -3.8199    11.8978 H        1  UNCH  0.0000
  33 H34    -10.3728    -1.2652    14.5769 H        1  UNCH  0.0000
  34 H35     -9.5203    -0.9551    16.1119 H        1  UNCH  0.0000
  35 H36    -10.7155    -2.2705    15.9979 H        1  UNCH  0.0000
  36 H6_     -5.7955    -4.7142    14.1218 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 am
   3    1   11 1 
   4    2   23 1 
   5    2   24 1 
   6    2   25 1 
   7    3    4 2 
   8    3    5 am
   9    5    6 1 
  10    5    7 am
  11    6   26 1 
  12    6   27 1 
  13    6   28 1 
  14    7    8 2 
  15    7    9 1 
  16    9   10 1 
  17    9   11 1 
  18    9   20 1 
  19   11   22 1 
  20   11   29 1 
  21   12   13 1 
  22   12   14 am
  23   12   22 1 
  24   13   30 1 
  25   13   31 1 
  26   13   32 1 
  27   14   15 2 
  28   14   16 am
  29   16   17 1 
  30   16   18 am
  31   17   33 1 
  32   17   34 1 
  33   17   35 1 
  34   18   19 2 
  35   18   20 1 
  36   20   21 1 
  37   20   22 1 
  38   22   36 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY
@MOLECULE
CONFAM
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -7.6283    -2.7626    15.5257 S.2      1  CONF -0.3800
   2 C1      -8.3319    -4.1387    14.9376 C.2      1  CONF  0.5900
   3 C2      -9.6475    -3.0338    13.2093 C.3      1  CONF  0.2800
   4 O1      -9.2148    -4.2103    13.9168 O.3      1  CONF -0.4300
   5 N1      -8.0779    -5.3666    15.4448 N.3      1  CONF -0.8000
   6 H1      -8.8001    -2.5485    12.7164 H        1  CONF  0.0000
   7 H2     -10.1676    -2.3487    13.8850 H        1  CONF  0.0000
   8 H3     -10.3535    -3.3544    12.4379 H        1  CONF  0.0000
   9 H4      -8.5331    -6.1775    15.0507 H        1  CONF  0.3700
  10 H5      -7.4349    -5.4778    16.2162 H        1  CONF  0.3700
@BOND
   1    1    2 2 
   2    2    5 1 
   3    2    4 1 
   4    3    8 1 
   5    3    7 1 
   6    3    6 1 
   7    3    4 1 
   8    5   10 1 
   9    5    9 1 
@SUBSTRUCTURE
   1  CONF    1
@COMMENT
COMMENT O-METHYL-THIOCARBAMATE (AT -150 DEG.C)
@MOLECULE
CONLIA
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.6643    -3.7868    15.2998 N.3      1  CONL -1.0120
   2 N2      -8.4570    -4.9679    13.5524 N.3      1  CONL -1.0120
   3 C1     -10.6370    -4.7005    14.5537 C.3      1  CONL  0.5030
   4 C2      -9.7394    -5.7376    13.8943 C.3      1  CONL  0.5030
   5 C3      -8.4039    -3.7783    14.4792 C.3      1  CONL  1.0060
   6 C5      -9.3905    -4.3145    16.7097 C.3      1  CONL  0.5030
   7 C6     -10.2427    -2.3800    15.4333 C.3      1  CONL  0.5030
   8 C7      -8.4896    -4.5028    12.0933 C.3      1  CONL  0.5030
   9 C8      -7.2305    -5.8587    13.7304 C.3      1  CONL  0.5030
  10 H1     -11.1507    -4.0971    13.7970 H        1  CONL  0.0000
  11 H2     -11.3645    -5.1217    15.2537 H        1  CONL  0.0000
  12 H3      -9.4781    -6.5322    14.6016 H        1  CONL  0.0000
  13 H4     -10.1655    -6.1773    12.9875 H        1  CONL  0.0000
  14 H5      -8.3611    -2.8584    13.8848 H        1  CONL  0.0000
  15 H6      -7.5292    -3.8416    15.1366 H        1  CONL  0.0000
  16 H9     -10.3377    -4.3431    17.2563 H        1  CONL  0.0000
  17 H10     -8.6852    -3.6371    17.2003 H        1  CONL  0.0000
  18 H11     -8.9638    -5.3181    16.6317 H        1  CONL  0.0000
  19 H12     -9.5073    -1.7538    15.9469 H        1  CONL  0.0000
  20 H13    -11.1704    -2.4448    16.0092 H        1  CONL  0.0000
  21 H14    -10.4434    -1.9889    14.4313 H        1  CONL  0.0000
  22 H15     -9.3764    -3.8785    11.9498 H        1  CONL  0.0000
  23 H16     -8.5362    -5.3871    11.4510 H        1  CONL  0.0000
  24 H17     -7.5785    -3.9307    11.8940 H        1  CONL  0.0000
  25 H18     -7.1852    -6.1807    14.7750 H        1  CONL  0.0000
  26 H19     -6.3413    -5.2762    13.4718 H        1  CONL  0.0000
  27 H20     -7.3357    -6.7230    13.0682 H        1  CONL  0.0000
@BOND
   1    1    3 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    4 1 
   6    2    5 1 
   7    2    8 1 
   8    2    9 1 
   9    3    4 1 
  10    3   10 1 
  11    3   11 1 
  12    4   12 1 
  13    4   13 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 1 
  20    7   20 1 
  21    7   21 1 
  22    8   22 1 
  23    8   23 1 
  24    8   24 1 
  25    9   25 1 
  26    9   26 1 
  27    9   27 1 
@SUBSTRUCTURE
   1  CONL    1
@COMMENT
COMMENT 1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH
@MOLECULE
CORDOC
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.5146    -2.8636    12.6363 S.3      1  CORD  1.0896
   2 CL1     -7.4355    -0.8477    13.0733 CL       1  CORD -0.2900
   3 C1      -9.3762    -2.1504    11.0111 C.3      1  CORD  0.1052
   4 C2      -7.9674    -2.5082    13.4631 C.3      1  CORD  0.4562
   5 C3      -8.1279    -2.6723    14.9598 C.2      1  CORD  0.4228
   6 C4      -8.4391    -4.0170    15.5250 C.2      1  CORD  0.0862
   7 C5      -7.9835    -5.2039    14.9405 C.2      1  CORD -0.1500
   8 C6      -8.2969    -6.4340    15.5258 C.2      1  CORD -0.1500
   9 C7      -9.0523    -6.4835    16.6967 C.2      1  CORD -0.1500
  10 C8      -9.4948    -5.3039    17.2910 C.2      1  CORD -0.1500
  11 C9      -9.1861    -4.0734    16.7100 C.2      1  CORD -0.1500
  12 O1      -9.5731    -4.3011    12.4247 O.3      1  CORD -0.6500
  13 O2     -10.6051    -2.1862    13.3115 O.3      1  CORD -0.6500
  14 O3      -7.9792    -1.7511    15.7649 O.2      1  CORD -0.5700
  15 H11     -9.4206    -1.0628    11.0777 H        1  CORD  0.0000
  16 H12    -10.2215    -2.5075    10.4178 H        1  CORD  0.0000
  17 H13     -8.4424    -2.4848    10.5552 H        1  CORD  0.0000
  18 H21     -7.1970    -3.1765    13.0740 H        1  CORD  0.0000
  19 H51     -7.3841    -5.2114    14.0359 H        1  CORD  0.1500
  20 H61     -7.9527    -7.3579    15.0664 H        1  CORD  0.1500
  21 H71     -9.2958    -7.4429    17.1471 H        1  CORD  0.1500
  22 H81    -10.0811    -5.3402    18.2060 H        1  CORD  0.1500
  23 H91     -9.5359    -3.1574    17.1840 H        1  CORD  0.1500
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1   12 1 
   4    1   13 1 
   5    2    4 1 
   6    3   15 1 
   7    3   16 1 
   8    3   17 1 
   9    4    5 1 
  10    4   18 1 
  11    5    6 1 
  12    5   14 2 
  13    6    7 2 
  14    6   11 1 
  15    7    8 1 
  16    7   19 1 
  17    8    9 2 
  18    8   20 1 
  19    9   10 1 
  20    9   21 1 
  21   10   11 2 
  22   10   22 1 
  23   11   23 1 
@SUBSTRUCTURE
   1  CORD    1
@COMMENT
COMMENT 2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE
@MOLECULE
CORWUB10
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S13     -9.0005    -2.6310    13.2990 S.2      1  CORW -0.7500
   2 S23    -11.0948    -4.1948    14.7416 S.3      1  CORW -0.7500
   3 C13     -9.4865    -3.9382    14.2560 C.2      1  CORW  0.7960
   4 N13     -8.6773    -4.8833    14.7194 N.3      1  CORW -0.7260
   5 C23     -7.3374    -4.9633    14.5084 C.2      1  CORW  0.5700
   6 O13     -6.6536    -5.8732    14.9734 O.2      1  CORW -0.5700
   7 H13     -9.0556    -5.6277    15.2844 H        1  CORW  0.3700
   8 H23     -6.8835    -4.1714    13.8972 H        1  CORW  0.0600
@BOND
   1    1    3 2 
   2    2    3 1 
   3    3    4 1 
   4    4    7 1 
   5    4    5 am
   6    5    8 1 
   7    5    6 2 
@SUBSTRUCTURE
   1  CORW    1
@COMMENT
COMMENT POTASSIUM N-FORMYL-DITHIOCARBAMATE
@MOLECULE
COSFAR
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -7.6780    -6.1310    12.8376 S.3      1  UNCH -0.2425
   2 O1      -5.4159    -4.9290    13.4900 O.2      1  UNCH -0.5700
   3 N1      -7.4076    -4.0009    14.2955 N.3      1  UNCH -0.4771
   4 C1     -10.4469    -5.7531    13.3236 C.2      1  UNCH -0.1500
   5 C2     -11.4490    -4.9945    13.9315 C.2      1  UNCH -0.1500
   6 C3     -11.1211    -3.8623    14.6916 C.2      1  UNCH -0.1500
   7 C4      -9.7873    -3.4740    14.8537 C.2      1  UNCH -0.1500
   8 C5      -8.7964    -4.2336    14.2460 C.2      1  UNCH  0.1170
   9 C6      -9.1290    -5.3589    13.4911 C.2      1  UNCH  0.1015
  10 C7      -6.6322    -4.9156    13.5975 C.2      1  UNCH  0.7710
  11 C8      -6.8285    -2.8953    15.0168 C.3      1  UNCH  0.3001
  12 H1     -10.6976    -6.6299    12.7348 H        1  UNCH  0.1500
  13 H2     -12.4915    -5.2832    13.8151 H        1  UNCH  0.1500
  14 H3     -11.9135    -3.2813    15.1591 H        1  UNCH  0.1500
  15 H4      -9.5529    -2.5956    15.4449 H        1  UNCH  0.1500
  16 H11     -7.2099    -1.9551    14.6074 H        1  UNCH  0.0000
  17 H22     -7.0914    -2.9753    16.0759 H        1  UNCH  0.0000
  18 H33     -5.7384    -2.8978    14.9271 H        1  UNCH  0.0000
@BOND
   1    1    9 1 
   2    1   10 1 
   3    2   10 2 
   4    3    8 1 
   5    3   10 am
   6    3   11 1 
   7    4    5 2 
   8    4    9 1 
   9    4   12 1 
  10    5    6 1 
  11    5   13 1 
  12    6    7 2 
  13    6   14 1 
  14    7    8 1 
  15    7   15 1 
  16    8    9 2 
  17   11   16 1 
  18   11   17 1 
  19   11   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-METHYL-2(3H)-BENZOTHIAZOLONE
@MOLECULE
COSSEI
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -11.3118    -6.0396    15.8364 S.2      1  CHGB -0.7500
   2 S2     -10.9511    -4.0619    18.0481 S.3      1  CHGB -0.7500
   3 C1     -10.7381    -4.5712    16.4406 C.2      1  CHGB  0.7960
   4 N1     -10.0893    -3.6614    15.7160 N.3      1  CHGB -0.9661
   5 C2      -9.5491    -3.8465    14.3757 C.3      1  CHGB  0.3001
   6 H1      -9.7533    -2.8389    16.1970 H        1  CHGB  0.3700
   7 H21     -9.3899    -2.8359    13.9837 H        1  CHGB  0.0000
   8 H22    -10.3028    -4.3001    13.7226 H        1  CHGB  0.0000
   9 C2A     -8.2189    -4.6209    14.3343 C.3      1  CHGB  0.3001
  10 N1A     -7.6787    -4.8060    12.9940 N.3      1  CHGB -0.9661
  11 H21A    -8.3781    -5.6315    14.7263 H        1  CHGB  0.0000
  12 H22A    -7.4652    -4.1673    14.9874 H        1  CHGB  0.0000
  13 C1A     -7.0299    -3.8962    12.2694 C.2      1  CHGB  0.7960
  14 H1A     -8.0147    -5.6285    12.5130 H        1  CHGB  0.3700
  15 S1A     -6.4562    -2.4278    12.8736 S.2      1  CHGB -0.7500
  16 S2A     -6.8169    -4.4055    10.6619 S.3      1  CHGB -0.7500
@BOND
   1    1    3 2 
   2    2    3 1 
   3    3    4 1 
   4    4    6 1 
   5    4    5 1 
   6    5    9 1 
   7    5    8 1 
   8    5    7 1 
   9    9   12 1 
  10    9   11 1 
  11    9   10 1 
  12   10   14 1 
  13   10   13 1 
  14   13   16 1 
  15   13   15 2 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE
@MOLECULE
COSWIQ
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.6891    -4.1628    14.9279 N.2      1  COSW -0.6210
   2 C2      -9.9662    -4.1709    15.0839 C.2      1  COSW  0.5856
   3 C3     -10.9406    -3.0855    15.3261 C.2      1  COSW -0.1356
   4 C4     -11.1339    -2.0929    14.4443 C.2      1  COSW -0.1500
   5 C5     -10.4168    -1.9016    13.1918 C.2      1  COSW  0.0650
   6 C6      -9.0742    -1.8324    13.0979 C.2      1  COSW -0.1500
   7 C7      -8.1411    -1.9307    14.2033 C.2      1  COSW -0.1500
   8 C8      -8.0093    -2.9766    15.0417 C.2      1  COSW  0.1710
   9 O9     -10.6950    -5.3205    15.0468 O.3      1  COSW -0.4300
  10 C10     -9.9599    -6.5219    14.7902 C.3      1  COSW  0.2800
  11 C11    -11.2080    -1.6888    12.0180 C.1      1  COSW  0.4921
  12 N12    -11.8494    -1.5003    11.0692 N.1      1  COSW -0.5571
  13 C13     -7.0049    -2.9352    16.0988 C.2      1  COSW -0.1500
  14 C14     -6.7505    -3.9115    16.9821 C.2      1  COSW -0.3000
  15 H3     -11.5509    -3.1827    16.2158 H        1  COSW  0.1500
  16 H4     -11.9236    -1.3709    14.6475 H        1  COSW  0.1500
  17 H6      -8.6079    -1.6238    12.1351 H        1  COSW  0.1500
  18 H7      -7.4891    -1.0662    14.3119 H        1  COSW  0.1500
  19 H101   -10.6702    -7.3531    14.7731 H        1  COSW  0.0000
  20 H102    -9.2339    -6.7045    15.5885 H        1  COSW  0.0000
  21 H103    -9.4667    -6.4695    13.8146 H        1  COSW  0.0000
  22 H13     -6.4127    -2.0251    16.1717 H        1  COSW  0.1500
  23 H1      -7.2938    -4.8512    16.9705 H        1  COSW  0.1500
  24 H2      -5.9793    -3.7905    17.7352 H        1  COSW  0.1500
@BOND
   1    1    8 1 
   2    1    2 2 
   3    2    9 1 
   4    2    3 1 
   5    3   15 1 
   6    3    4 2 
   7    4   16 1 
   8    4    5 1 
   9    5   11 1 
  10    5    6 2 
  11    6   17 1 
  12    6    7 1 
  13    7   18 1 
  14    7    8 2 
  15    8   13 1 
  16    9   10 1 
  17   10   21 1 
  18   10   20 1 
  19   10   19 1 
  20   11   12 3 
  21   13   22 1 
  22   13   14 2 
  23   14   24 1 
  24   14   23 1 
@SUBSTRUCTURE
   1  COSW    1
@COMMENT
COMMENT 5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE
@MOLECULE
COTMON
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.2413    -4.9357    17.6085 N.3      1  UNCH -0.7290
   2 N2      -7.4607    -3.5685    17.3342 N.3      1  UNCH -0.4210
   3 C3      -8.0825    -3.1469    16.1608 C.2      1  UNCH  0.5000
   4 N4      -8.4273    -4.2111    15.3613 N.3      1  UNCH -0.5470
   5 C5      -9.0550    -4.3498    14.1119 C.2      1  UNCH  0.1170
   6 C6      -9.2160    -5.6640    13.6447 C.2      1  UNCH -0.1500
   7 C7      -9.8271    -5.9247    12.4140 C.2      1  UNCH -0.1500
   8 C8     -10.2844    -4.8672    11.6368 C.2      1  UNCH  0.1770
   9 C9     -10.1336    -3.5585    12.0834 C.2      1  UNCH -0.1500
  10 C10     -9.5205    -3.3021    13.3176 C.2      1  UNCH -0.1500
  11 CL1    -11.0371    -5.1775    10.1223 CL       1  UNCH -0.1770
  12 S1      -8.2848    -1.5088    15.9515 S.2      1  UNCH -0.3800
  13 H11     -7.6911    -5.1558    18.5023 H        1  UNCH  0.3600
  14 H21     -6.2373    -5.0708    17.7624 H        1  UNCH  0.3600
  15 H2      -7.1711    -2.8395    17.9870 H        1  UNCH  0.3700
  16 H4      -8.1396    -5.0688    15.8279 H        1  UNCH  0.3700
  17 H6      -8.8656    -6.5068    14.2364 H        1  UNCH  0.1500
  18 H7      -9.9404    -6.9501    12.0736 H        1  UNCH  0.1500
  19 H9     -10.4888    -2.7263    11.4810 H        1  UNCH  0.1500
  20 H10     -9.4302    -2.2656    13.6141 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1   13 1 
   3    1   14 1 
   4    2    3 1 
   5    2   15 1 
   6    3    4 1 
   7    3   12 2 
   8    4    5 1 
   9    4   16 1 
  10    5    6 2 
  11    5   10 1 
  12    6    7 1 
  13    6   17 1 
  14    7    8 2 
  15    7   18 1 
  16    8    9 1 
  17    8   11 1 
  18    9   10 2 
  19    9   19 1 
  20   10   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT
@MOLECULE
COTPEG
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.1160     0.6908     9.6405 O.2      1  CHGB -0.9000
   2 O2       0.9445     2.4104    10.6840 O.3      1  CHGB -0.9000
   3 O3      -0.9089    -0.1660    12.0973 O.2      1  CHGB -0.5700
   4 O4       0.7478     2.7972    15.8180 O.2      1  CHGB -0.5700
   5 O5      -0.4010     1.2263    16.8905 O.3      1  CHGB -0.6500
   6 C1       0.2368     1.3526    10.6658 C.2      1  CHGB  0.9470
   7 C2      -0.2198     0.8543    12.0435 C.2      1  CHGB  0.3620
   8 C3       0.2018     1.6443    13.2603 C.3      1  CHGB  0.0610
   9 C4      -0.3359     1.0116    14.5367 C.3      1  CHGB  0.0610
  10 C5       0.0737     1.7838    15.7560 C.2      1  CHGB  0.6590
  11 H5      -0.0624     1.8236    17.5882 H        1  CHGB  0.5000
  12 H31      1.2966     1.6802    13.2906 H        1  CHGB  0.0000
  13 H32     -0.1761     2.6679    13.1597 H        1  CHGB  0.0000
  14 H41     -1.4310     0.9768    14.5055 H        1  CHGB  0.0000
  15 H42      0.0434    -0.0120    14.6365 H        1  CHGB  0.0000
@BOND
   1    1    6 2 
   2    2    6 1 
   3    3    7 2 
   4    4   10 2 
   5    5   10 1 
   6    5   11 1 
   7    6    7 1 
   8    7    8 1 
   9    8    9 1 
  10    8   12 1 
  11    8   13 1 
  12    9   10 1 
  13    9   14 1 
  14    9   15 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT SODIUM HYDROGEN ALPHA-KETOGLUTARATE
@MOLECULE
COTRIM
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O11     -8.0525    -4.7451     8.6962 O.3      1  COTR -0.7500
   2 O21    -10.6218    -3.5928    14.2765 O.3      1  COTR -0.6330
   3 N11     -8.3634    -4.5724     9.9114 N.2      1  COTR  0.5710
   4 N21     -9.4321    -3.9831    14.0195 N.2      1  COTR  0.8680
   5 N31     -8.5254    -4.2151    14.8847 N.2      1  COTR -0.3860
   6 C21     -9.6324    -4.1511    10.2675 C.2      1  COTR -0.0605
   7 C31     -9.9895    -3.9565    11.6028 C.2      1  COTR -0.1500
   8 C41     -9.0477    -4.1908    12.6112 C.2      1  COTR -0.0280
   9 C51     -7.7606    -4.6172    12.2645 C.2      1  COTR -0.1500
  10 C61     -7.4398    -4.8011    10.9179 C.2      1  COTR -0.0605
  11 C71     -8.8510    -4.0293    16.2372 C.2      1  COTR  0.1790
  12 C81     -8.6218    -2.7963    16.8569 C.2      1  COTR -0.1500
  13 C91     -8.9070    -2.6222    18.2128 C.2      1  COTR -0.1500
  14 C101    -9.4130    -3.6848    18.9600 C.2      1  COTR -0.1500
  15 C111    -9.6306    -4.9214    18.3544 C.2      1  COTR -0.1500
  16 C121    -9.3448    -5.0940    16.9985 C.2      1  COTR -0.1500
  17 H21    -10.2865    -3.9973     9.4226 H        1  COTR  0.1500
  18 H31    -10.9986    -3.6243    11.8401 H        1  COTR  0.1500
  19 H51     -6.9980    -4.8109    13.0151 H        1  COTR  0.1500
  20 H61     -6.4786    -5.1263    10.5487 H        1  COTR  0.1500
  21 H81     -8.2247    -1.9642    16.2821 H        1  COTR  0.1500
  22 H91     -8.7356    -1.6581    18.6848 H        1  COTR  0.1500
  23 H101    -9.6378    -3.5490    20.0152 H        1  COTR  0.1500
  24 H111   -10.0235    -5.7508    18.9369 H        1  COTR  0.1500
  25 H121    -9.5142    -6.0618    16.5345 H        1  COTR  0.1500
@BOND
   1    1    3 1 
   2    2    4 1 
   3    3   10 2 
   4    3    6 1 
   5    4    8 1 
   6    4    5 2 
   7    5   11 1 
   8    6   17 1 
   9    6    7 2 
  10    7   18 1 
  11    7    8 1 
  12    8    9 2 
  13    9   19 1 
  14    9   10 1 
  15   10   20 1 
  16   11   16 1 
  17   11   12 2 
  18   12   21 1 
  19   12   13 1 
  20   13   22 1 
  21   13   14 2 
  22   14   23 1 
  23   14   15 1 
  24   15   24 1 
  25   15   16 2 
  26   16   25 1 
@SUBSTRUCTURE
   1  COTR    1
@COMMENT
COMMENT 4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE
@MOLECULE
COVHUQ
   17    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.9633    -2.6554    19.0299 C.3      1  UNCH  0.2300
   2 C3      -8.9967    -3.9952    16.8763 C.2      1  UNCH  0.8520
   3 O3     -10.0207    -4.6418    17.0475 O.2      1  UNCH -0.5700
   4 S2      -8.5521    -2.6403    17.9049 S.3      1  UNCH -0.3710
   5 S4      -7.8253    -4.3196    15.6047 S.3      1  UNCH -0.1410
   6 S5      -8.8523    -5.5898    14.3586 S.3      1  UNCH  0.0000
   7 H11     -9.8488    -1.8504    19.7608 H        1  UNCH  0.0000
   8 H12    -10.8954    -2.4934    18.4817 H        1  UNCH  0.0000
   9 H13    -10.0169    -3.6053    19.5689 H        1  UNCH  0.0000
  10 S4B     -9.9155    -4.3612    13.1013 S.3      1  UNCH -0.1410
  11 C3B     -8.7539    -4.0146    11.8266 C.2      1  UNCH  0.8520
  12 O3B     -7.7115    -4.6328    11.6611 O.2      1  UNCH -0.5700
  13 S2B     -9.2374    -2.6826    10.7858 S.3      1  UNCH -0.3710
  14 C1B     -7.8262    -2.6670     9.6607 C.3      1  UNCH  0.2300
  15 H11B    -7.9638    -1.8723     8.9226 H        1  UNCH  0.0000
  16 H12B    -6.8992    -2.4731    10.2074 H        1  UNCH  0.0000
  17 H13B    -7.7451    -3.6198     9.1304 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 2 
   6    2    4 1 
   7    2    5 1 
   8    5    6 1 
   9    6   10 1 
  10   10   11 1 
  11   11   12 2 
  12   11   13 1 
  13   13   14 1 
  14   14   15 1 
  15   14   16 1 
  16   14   17 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C)
@MOLECULE
COVMAB
   32    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N2      -8.1665    -3.0748    13.2311 N.2      1  UNCH -0.6960
   2 C1      -8.2264    -4.0658    14.0432 C.2      1  UNCH  0.3900
   3 C3      -6.8605    -2.7562    12.6239 C.3      1  UNCH  0.2460
   4 C4      -6.3575    -3.9247    11.7674 C.3      1  UNCH  0.0000
   5 C5      -5.8375    -2.3724    13.7001 C.3      1  UNCH  0.0000
   6 C6      -7.1022    -1.5414    11.7132 C.3      1  UNCH  0.0000
   7 H11     -7.3865    -4.7151    14.3388 H        1  UNCH  0.0600
   8 H41     -6.1242    -4.8052    12.3753 H        1  UNCH  0.0000
   9 H42     -5.4454    -3.6516    11.2250 H        1  UNCH  0.0000
  10 H43     -7.1110    -4.2265    11.0310 H        1  UNCH  0.0000
  11 H51     -6.2208    -1.5691    14.3396 H        1  UNCH  0.0000
  12 H52     -5.5928    -3.2188    14.3505 H        1  UNCH  0.0000
  13 H53     -4.9010    -2.0267    13.2481 H        1  UNCH  0.0000
  14 H61     -6.1799    -1.2269    11.2125 H        1  UNCH  0.0000
  15 H62     -7.4831    -0.6881    12.2865 H        1  UNCH  0.0000
  16 H63     -7.8454    -1.7694    10.9402 H        1  UNCH  0.0000
  17 C1B     -9.5416    -4.4016    14.6668 C.2      1  UNCH  0.3900
  18 N2B     -9.6015    -5.3926    15.4788 N.2      1  UNCH -0.6960
  19 H11B   -10.3815    -3.7523    14.3712 H        1  UNCH  0.0600
  20 C3B    -10.9075    -5.7112    16.0861 C.3      1  UNCH  0.2460
  21 C4B    -11.4105    -4.5427    16.9426 C.3      1  UNCH  0.0000
  22 C5B    -11.9305    -6.0950    15.0099 C.3      1  UNCH  0.0000
  23 C6B    -10.6658    -6.9260    16.9967 C.3      1  UNCH  0.0000
  24 H41B   -11.6438    -3.6622    16.3346 H        1  UNCH  0.0000
  25 H42B   -12.3226    -4.8158    17.4850 H        1  UNCH  0.0000
  26 H43B   -10.6570    -4.2409    17.6790 H        1  UNCH  0.0000
  27 H51B   -11.5472    -6.8983    14.3704 H        1  UNCH  0.0000
  28 H52B   -12.1752    -5.2486    14.3595 H        1  UNCH  0.0000
  29 H53B   -12.8670    -6.4407    15.4618 H        1  UNCH  0.0000
  30 H61B   -11.5881    -7.2405    17.4975 H        1  UNCH  0.0000
  31 H62B   -10.2849    -7.7793    16.4235 H        1  UNCH  0.0000
  32 H63B    -9.9226    -6.6980    17.7698 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1    3 1 
   3    2    7 1 
   4    2   17 1 
   5    3    4 1 
   6    3    5 1 
   7    3    6 1 
   8    4    8 1 
   9    4    9 1 
  10    4   10 1 
  11    5   11 1 
  12    5   12 1 
  13    5   13 1 
  14    6   14 1 
  15    6   15 1 
  16    6   16 1 
  17   17   18 2 
  18   17   19 1 
  19   18   20 1 
  20   20   21 1 
  21   20   22 1 
  22   20   23 1 
  23   21   24 1 
  24   21   25 1 
  25   21   26 1 
  26   22   27 1 
  27   22   28 1 
  28   22   29 1 
  29   23   30 1 
  30   23   31 1 
  31   23   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K)
@MOLECULE
COVXIU
   33    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -10.8158    -4.0415    17.6460 C.2      1  COVX  0.1000
   2 C2      -9.7901    -3.1938    17.2145 C.2      1  COVX -0.1500
   3 C3      -9.7495    -2.7343    15.8954 C.2      1  COVX -0.1500
   4 C4     -10.7149    -3.1701    14.9869 C.2      1  COVX -0.0090
   5 C5     -11.7186    -4.0540    15.3889 C.2      1  COVX -0.1500
   6 C6     -11.7478    -4.5049    16.7112 C.2      1  COVX -0.1500
   7 N7     -10.7812    -4.5878    18.9346 N.3      1  COVX -0.9000
   8 S8     -10.6979    -2.5767    13.3134 S.3      1  COVX  1.4470
   9 O9     -12.0766    -2.2783    12.9746 O.3      1  COVX -0.6500
  10 O10     -9.6835    -1.5528    13.1755 O.3      1  COVX -0.6500
  11 N11    -10.2897    -3.9118    12.4164 N.3      1  COVX -0.7570
  12 C12     -8.9437    -4.2448    12.3394 C.2      1  COVX  0.8190
  13 N13     -8.5932    -4.7506    11.1537 N.2      1  COVX -0.6200
  14 C14     -7.3356    -5.2277    11.0668 C.2      1  COVX  0.1665
  15 C15     -6.4720    -5.2383    12.1469 C.2      1  COVX -0.1500
  16 C16     -6.9626    -4.7387    13.3388 C.2      1  COVX  0.1665
  17 N17     -8.2137    -4.2552    13.4539 N.2      1  COVX -0.6200
  18 C18     -6.8927    -5.7687     9.7407 C.3      1  COVX  0.1435
  19 C19     -6.1059    -4.7306    14.5684 C.3      1  COVX  0.1435
  20 H2      -9.0117    -2.8808    17.9054 H        1  COVX  0.1500
  21 H3      -8.9544    -2.0623    15.5814 H        1  COVX  0.1500
  22 H5     -12.4675    -4.4013    14.6816 H        1  COVX  0.1500
  23 H6     -12.5105    -5.2202    17.0080 H        1  COVX  0.1500
  24 H71    -10.3155    -3.9972    19.6165 H        1  COVX  0.4000
  25 H72    -11.6836    -4.9162    19.2640 H        1  COVX  0.4000
  26 H11    -10.7674    -3.9697    11.5256 H        1  COVX  0.4200
  27 H15     -5.4645    -5.6274    12.0660 H        1  COVX  0.1500
  28 H181    -7.6895    -5.6753     8.9958 H        1  COVX  0.0000
  29 H182    -6.6338    -6.8281     9.8320 H        1  COVX  0.0000
  30 H183    -6.0211    -5.2149     9.3781 H        1  COVX  0.0000
  31 H191    -5.8208    -5.7525    14.8372 H        1  COVX  0.0000
  32 H192    -6.6436    -4.2927    15.4157 H        1  COVX  0.0000
  33 H193    -5.2021    -4.1380    14.3961 H        1  COVX  0.0000
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2   20 1 
   6    3    4 2 
   7    3   21 1 
   8    4    5 1 
   9    4    8 1 
  10    5    6 2 
  11    5   22 1 
  12    6   23 1 
  13    7   24 1 
  14    7   25 1 
  15    8    9 1 
  16    8   10 1 
  17    8   11 1 
  18   11   12 am
  19   11   26 1 
  20   12   13 2 
  21   12   17 am
  22   13   14 1 
  23   14   15 2 
  24   14   18 1 
  25   15   16 1 
  26   15   27 1 
  27   16   17 2 
  28   16   19 1 
  29   18   28 1 
  30   18   29 1 
  31   18   30 1 
  32   19   31 1 
  33   19   32 1 
  34   19   33 1 
@SUBSTRUCTURE
   1  COVX    1
@COMMENT
COMMENT N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV
@MOLECULE
COWTIR
   32    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -6.8484    -5.8109    14.4133 P        1  UNCH  1.1712
   2 O1      -6.1732    -4.5857    13.5935 O.3      1  UNCH -0.7712
   3 O2      -6.6922    -7.0578    13.6075 O.3      1  UNCH -0.9500
   4 O3      -6.3880    -5.6282    15.8428 O.3      1  UNCH -0.9500
   5 O12     -7.9155    -2.6917    13.6066 O.3      1  UNCH -0.5325
   6 N1      -8.7816    -4.3569    15.7970 N.3      1  UNCH -0.9060
   7 C1      -8.6926    -5.2646    14.5582 C.3      1  UNCH  0.6465
   8 C2     -10.0374    -4.3320    16.5612 C.3      1  UNCH  0.5030
   9 C3     -10.0420    -3.0719    17.4188 C.3      1  UNCH  0.0000
  10 C4     -10.1451    -5.5806    17.4274 C.3      1  UNCH  0.0000
  11 C11     -9.2982    -4.6241    13.3368 C.2      1  UNCH -0.1435
  12 C12     -8.9023    -3.3482    12.9245 C.2      1  UNCH  0.0825
  13 C13     -9.4930    -2.7114    11.8408 C.2      1  UNCH -0.1500
  14 C14    -10.4874    -3.3713    11.1226 C.2      1  UNCH -0.1500
  15 C15    -10.8812    -4.6568    11.4959 C.2      1  UNCH -0.1500
  16 C16    -10.2916    -5.2815    12.5982 C.2      1  UNCH -0.1500
  17 H1      -5.2343    -4.8458    13.4741 H        1  UNCH  0.5000
  18 H2      -9.2082    -6.1928    14.8251 H        1  UNCH  0.0000
  19 H3      -8.4730    -3.4321    15.4620 H        1  UNCH  0.4500
  20 H4      -7.9505    -4.6990    16.3456 H        1  UNCH  0.4500
  21 H5     -10.8639    -4.2859    15.8440 H        1  UNCH  0.0000
  22 H6     -10.9679    -3.0032    17.9996 H        1  UNCH  0.0000
  23 H7      -9.9738    -2.1734    16.7955 H        1  UNCH  0.0000
  24 H8      -9.2010    -3.0604    18.1211 H        1  UNCH  0.0000
  25 H9     -11.0582    -5.5503    18.0316 H        1  UNCH  0.0000
  26 H10    -10.1865    -6.4907    16.8214 H        1  UNCH  0.0000
  27 H11     -9.2939    -5.6695    18.1116 H        1  UNCH  0.0000
  28 H12     -7.0864    -3.2092    13.4271 H        1  UNCH  0.4500
  29 H13     -9.1727    -1.7160    11.5466 H        1  UNCH  0.1500
  30 H14    -10.9467    -2.8896    10.2628 H        1  UNCH  0.1500
  31 H15    -11.6454    -5.1763    10.9217 H        1  UNCH  0.1500
  32 H16    -10.6097    -6.2883    12.8638 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    7 1 
   5    2   17 1 
   6    5   12 1 
   7    5   28 1 
   8    6    7 1 
   9    6    8 1 
  10    6   19 1 
  11    6   20 1 
  12    7   11 1 
  13    7   18 1 
  14    8    9 1 
  15    8   10 1 
  16    8   21 1 
  17    9   22 1 
  18    9   23 1 
  19    9   24 1 
  20   10   25 1 
  21   10   26 1 
  22   10   27 1 
  23   11   12 2 
  24   11   16 1 
  25   12   13 1 
  26   13   14 2 
  27   13   29 1 
  28   14   15 1 
  29   14   30 1 
  30   15   16 2 
  31   15   31 1 
  32   16   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE
@MOLECULE
COXBAS
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -9.0816    -4.9316    14.0833 P        1  COXB  1.2424
   2 S1      -7.1442    -3.6364    15.9660 S.3      1  COXB -0.4600
   3 S2      -8.8178    -1.1620    16.1611 S.3      1  COXB -0.4600
   4 S3      -8.0466    -2.1911    13.4517 S.3      1  COXB -0.4600
   5 O1     -10.3871    -4.5386    14.7148 O.3      1  COXB -0.7000
   6 O2      -9.2213    -5.1837    12.4893 O.3      1  COXB -0.5512
   7 O3      -8.5645    -6.3715    14.6117 O.3      1  COXB -0.5512
   8 C1      -7.7189    -3.7745    14.2591 C.3      1  COXB  0.4600
   9 C2      -8.5659    -2.8448    16.7477 C.3      1  COXB  0.4600
  10 C3      -9.3689    -1.5306    14.4880 C.3      1  COXB  0.4600
  11 C4     -10.3738    -5.8791    12.0531 C.3      1  COXB  0.2800
  12 C5      -7.3890    -6.9470    14.0788 C.3      1  COXB  0.2800
  13 H1      -6.8778    -4.1996    13.7039 H        1  COXB  0.0000
  14 H21     -8.3412    -2.7791    17.8168 H        1  COXB  0.0000
  15 H22     -9.4748    -3.4422    16.6687 H        1  COXB  0.0000
  16 H32    -10.2593    -2.1597    14.4852 H        1  COXB  0.0000
  17 H41    -10.2645    -6.1048    10.9894 H        1  COXB  0.0000
  18 H42    -11.2603    -5.2550    12.1931 H        1  COXB  0.0000
  19 H43    -10.4858    -6.8168    12.6043 H        1  COXB  0.0000
  20 H51     -7.3924    -8.0162    14.3056 H        1  COXB  0.0000
  21 H52     -6.5089    -6.4962    14.5430 H        1  COXB  0.0000
  22 H53     -7.3415    -6.8211    12.9945 H        1  COXB  0.0000
  23 H2      -9.6736    -0.5805    14.0383 H        1  COXB  0.0000
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    5 1 
   5    2    9 1 
   6    2    8 1 
   7    3   10 1 
   8    3    9 1 
   9    4   10 1 
  10    4    8 1 
  11    6   11 1 
  12    7   12 1 
  13    8   13 1 
  14    9   15 1 
  15    9   14 1 
  16   10   23 1 
  17   10   16 1 
  18   11   19 1 
  19   11   18 1 
  20   11   17 1 
  21   12   22 1 
  22   12   21 1 
  23   12   20 1 
@SUBSTRUCTURE
   1  COXB    1
@COMMENT
COMMENT 2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE
@MOLECULE
COXZEU
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.6966    -6.0052    13.0219 S.3      1  COXZ -0.3710
   2 S2      -6.6464    -5.9781    15.1873 S.2      1  COXZ -0.3800
   3 N1      -8.5594    -4.0917    14.9105 N.2      1  COXZ -0.6610
   4 N2      -7.4023    -2.7284    13.3142 N.3      1  COXZ -0.8500
   5 N3      -8.7779    -1.8201    14.7890 N.3      1  COXZ -0.8500
   6 C1      -8.2414    -2.9799    14.3454 C.2      1  COXZ  0.5500
   7 C2      -7.9730    -5.2446    14.4544 C.2      1  COXZ  0.7320
   8 C3     -10.4375    -5.8864    13.4878 C.3      1  COXZ  0.2300
   9 H1     -10.6031    -6.3257    14.4753 H        1  COXZ  0.0000
  10 H2     -11.0412    -6.4347    12.7596 H        1  COXZ  0.0000
  11 H3     -10.7689    -4.8447    13.4918 H        1  COXZ  0.0000
  12 H4      -7.1324    -3.5346    12.7600 H        1  COXZ  0.4000
  13 H5      -8.0839    -1.0879    14.8903 H        1  COXZ  0.4000
  14 H6      -7.7253    -1.9752    12.7164 H        1  COXZ  0.4000
  15 H7      -9.2631    -1.9658    15.6700 H        1  COXZ  0.4000
@BOND
   1    1    8 1 
   2    1    7 1 
   3    2    7 2 
   4    3    7 1 
   5    3    6 2 
   6    4   14 1 
   7    4   12 1 
   8    4    6 am
   9    5   15 1 
  10    5   13 1 
  11    5    6 am
  12    8   11 1 
  13    8   10 1 
  14    8    9 1 
@SUBSTRUCTURE
   1  COXZ    1
@COMMENT
COMMENT TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER
@MOLECULE
COYMOS
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.2993    -7.2391    15.0374 O.2      1  COYK -0.5700
   2 O2     -11.3692    -7.2079    13.0262 O.2      1  COYK -0.5700
   3 N1      -7.6642    -6.2966    13.0768 N.3      1  COYK -0.8000
   4 N2     -11.1488    -5.1613    12.0754 N.3      1  COYK -0.8000
   5 N3      -9.7851    -4.2223    14.3239 N.3      1  COYK -0.4380
   6 C1      -8.5514    -6.4896    14.1009 C.2      1  COYK  0.6300
   7 C2     -10.8323    -6.1083    13.0132 C.2      1  COYK  0.6300
   8 C3     -10.3621    -5.1148    15.3212 C.3      1  COYK -0.0310
   9 C4      -9.8176    -5.7012    14.0360 C.3      1  COYK  0.1690
  10 C5      -8.5670    -3.5400    14.5730 C.2      1  COYK  0.1000
  11 C6      -8.3306    -2.3883    13.8030 C.2      1  COYK -0.1500
  12 C7      -7.1646    -1.6340    13.9574 C.2      1  COYK -0.1500
  13 C8      -6.2112    -2.0168    14.8946 C.2      1  COYK -0.1500
  14 C9      -6.4289    -3.1474    15.6766 C.2      1  COYK -0.1500
  15 C10     -7.5988    -3.8997    15.5202 C.2      1  COYK -0.1500
  16 H11     -6.7470    -6.7081    13.1860 H        1  COYK  0.3700
  17 H21     -7.7611    -5.5097    12.4493 H        1  COYK  0.3700
  18 H12    -10.9026    -4.1973    12.2664 H        1  COYK  0.3700
  19 H22    -11.9556    -5.3488    11.4955 H        1  COYK  0.3700
  20 H13    -11.4339    -5.0049    15.4265 H        1  COYK  0.1000
  21 H23     -9.8244    -5.2679    16.2450 H        1  COYK  0.1000
  22 H6      -9.0703    -2.0683    13.0726 H        1  COYK  0.1500
  23 H7      -7.0067    -0.7464    13.3503 H        1  COYK  0.1500
  24 H8      -5.3036    -1.4324    15.0215 H        1  COYK  0.1500
  25 H9      -5.6897    -3.4480    16.4154 H        1  COYK  0.1500
  26 H10     -7.7201    -4.7720    16.1566 H        1  COYK  0.1500
@BOND
   1    1    6 2 
   2    2    7 2 
   3    3    6 am
   4    3   16 1 
   5    3   17 1 
   6    4    7 am
   7    4   18 1 
   8    4   19 1 
   9    5    8 1 
  10    5    9 1 
  11    5   10 1 
  12    6    9 1 
  13    7    9 1 
  14    8    9 1 
  15    8   20 1 
  16    8   21 1 
  17   10   11 2 
  18   10   15 1 
  19   11   12 1 
  20   11   22 1 
  21   12   13 2 
  22   12   23 1 
  23   13   14 1 
  24   13   24 1 
  25   14   15 2 
  26   14   25 1 
  27   15   26 1 
@SUBSTRUCTURE
   1  COYK    1
@COMMENT
COMMENT 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM)
@MOLECULE
COYNAF
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N2      -7.2187    -1.6103    15.1818 N.3      1  UNCH -0.7290
   2 N1      -7.8880    -2.7932    14.8402 N.3      1  UNCH -0.1110
   3 O1      -9.7191    -2.6666    16.3067 O.2      1  UNCH -0.5700
   4 O2      -6.3364    -3.7240    13.3414 O.2      1  UNCH -0.5700
   5 C1      -9.0698    -3.1917    15.4213 C.2      1  UNCH  0.5438
   6 C2      -9.4068    -4.4673    14.7856 C.2      1  UNCH  0.0862
   7 C3     -10.4977    -5.2934    14.9738 C.2      1  UNCH -0.1500
   8 C4     -10.5430    -6.4724    14.2228 C.2      1  UNCH -0.1500
   9 C5      -9.5101    -6.7953    13.3174 C.2      1  UNCH -0.1500
  10 C6      -8.4128    -5.9451    13.1462 C.2      1  UNCH -0.1500
  11 C7      -8.3911    -4.7847    13.8953 C.2      1  UNCH  0.0862
  12 C8      -7.3908    -3.7165    13.9494 C.2      1  UNCH  0.5438
  13 H5      -6.2149    -1.7925    15.1118 H        1  UNCH  0.3600
  14 H6      -7.4175    -1.4165    16.1660 H        1  UNCH  0.3600
  15 H1     -11.2843    -5.0355    15.6759 H        1  UNCH  0.1500
  16 H2     -11.3855    -7.1526    14.3379 H        1  UNCH  0.1500
  17 H3      -9.5695    -7.7203    12.7459 H        1  UNCH  0.1500
  18 H4      -7.6104    -6.1839    12.4554 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1   13 1 
   3    1   14 1 
   4    2    5 am
   5    2   12 am
   6    3    5 2 
   7    4   12 2 
   8    5    6 1 
   9    6    7 2 
  10    6   11 1 
  11    7    8 1 
  12    7   15 1 
  13    8    9 2 
  14    8   16 1 
  15    9   10 1 
  16    9   17 1 
  17   10   11 2 
  18   10   18 1 
  19   11   12 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-AMINOPHTHALIMIDE
@MOLECULE
COYVIV
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S11    -10.0967    -4.9462    16.7055 S.3      1  UNCH -0.0800
   2 C21    -10.7713    -3.3661    16.7481 C.2      1  UNCH  0.4621
   3 N31    -10.0089    -2.4472    16.1975 N.2      1  UNCH -0.3381
   4 N41     -8.8349    -2.9667    15.6967 N.2      1  UNCH -0.3381
   5 C51     -8.7544    -4.2693    15.8776 C.2      1  UNCH  0.3251
   6 C61     -7.6535    -5.1045    15.4045 C.2      1  UNCH  0.0530
   7 C71     -6.8352    -5.7562    16.3451 C.2      1  UNCH -0.1500
   8 C81     -5.7436    -6.5268    15.9365 C.2      1  UNCH -0.1500
   9 C91     -5.4485    -6.6570    14.5823 C.2      1  UNCH -0.1500
  10 C101    -6.2439    -6.0181    13.6324 C.2      1  UNCH -0.1500
  11 C111    -7.3381    -5.2394    14.0407 C.2      1  UNCH -0.0090
  12 N121   -11.9800    -3.1298    17.2953 N.3      1  UNCH -0.8840
  13 S131    -8.3627    -4.5017    12.7813 S.3      1  UNCH  1.4470
  14 O141    -9.7376    -4.8018    13.1127 O.3      1  UNCH -0.6500
  15 O151    -7.8096    -4.8664    11.4940 O.3      1  UNCH -0.6500
  16 N161    -8.1221    -2.8528    12.9860 N.3      1  UNCH -0.9137
  17 C171    -6.7780    -2.3109    12.8231 C.3      1  UNCH  0.3557
  18 H1     -12.6307    -3.9071    17.3117 H        1  UNCH  0.4000
  19 H2     -12.4144    -2.2593    17.0053 H        1  UNCH  0.4000
  20 H3      -7.0346    -5.6583    17.4116 H        1  UNCH  0.1500
  21 H4      -5.1217    -7.0238    16.6781 H        1  UNCH  0.1500
  22 H5      -4.6012    -7.2611    14.2646 H        1  UNCH  0.1500
  23 H6      -6.0088    -6.1406    12.5763 H        1  UNCH  0.1500
  24 H7      -8.6729    -2.4737    13.7667 H        1  UNCH  0.4200
  25 H8      -6.2891    -2.7069    11.9296 H        1  UNCH  0.0000
  26 H9      -6.1690    -2.5213    13.7060 H        1  UNCH  0.0000
  27 H10     -6.8473    -1.2247    12.7130 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    2   12 am
   5    3    4 1 
   6    4    5 2 
   7    5    6 1 
   8    6    7 2 
   9    6   11 1 
  10    7    8 1 
  11    7   20 1 
  12    8    9 2 
  13    8   21 1 
  14    9   10 1 
  15    9   22 1 
  16   10   11 2 
  17   10   23 1 
  18   11   13 1 
  19   12   18 1 
  20   12   19 1 
  21   13   14 1 
  22   13   15 1 
  23   13   16 1 
  24   16   17 1 
  25   16   24 1 
  26   17   25 1 
  27   17   26 1 
  28   17   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI
@MOLECULE
CUBTUO
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1     -10.6191    -2.8339    13.7075 N.2      1  CUBT -0.7000
   2 N2     -12.6178    -2.1111    13.8978 N.3      1  CUBT -0.7000
   3 C1      -8.8833    -4.4704    15.3273 C.2      1  CUBT -0.1435
   4 C2      -8.6192    -5.5726    14.4741 C.2      1  CUBT -0.1435
   5 C3      -7.2973    -5.7862    14.0154 C.2      1  CUBT -0.1435
   6 C4      -6.2841    -4.8801    14.3654 C.2      1  CUBT -0.1500
   7 C5      -6.5531    -3.7888    15.1831 C.2      1  CUBT -0.1500
   8 C6      -7.8409    -3.5870    15.6645 C.2      1  CUBT -0.1500
   9 C7     -10.2682    -4.1628    15.8588 C.3      1  CUBT  0.3115
  10 C8     -11.0747    -3.3196    14.9334 C.2      1  CUBT  0.1820
  11 C9     -11.5527    -2.1085    13.0925 C.2      1  CUBT  0.6500
  12 C10    -12.3610    -2.8437    15.0361 C.2      1  CUBT  0.2000
  13 C11     -9.7130    -6.5527    14.1200 C.3      1  CUBT  0.1435
  14 C12     -6.9282    -6.9644    13.1499 C.3      1  CUBT  0.1435
  15 H1      -5.2643    -5.0325    14.0139 H        1  CUBT  0.1500
  16 H2      -5.7508    -3.1074    15.4579 H        1  CUBT  0.1500
  17 H3      -9.6861    -3.0169    13.3349 H        1  CUBT  0.4500
  18 H4     -11.4648    -1.6157    12.1312 H        1  CUBT  0.1500
  19 H5     -13.4925    -1.6337    13.6892 H        1  CUBT  0.4500
  20 H6     -13.1364    -2.9310    15.7780 H        1  CUBT  0.1500
  21 H7     -10.8153    -5.0872    16.0743 H        1  CUBT  0.0000
  22 H8     -10.1882    -3.6337    16.8169 H        1  CUBT  0.0000
  23 H9     -10.6637    -6.0413    13.9429 H        1  CUBT  0.0000
  24 H10     -9.4998    -7.0976    13.1962 H        1  CUBT  0.0000
  25 H11     -9.8391    -7.2763    14.9313 H        1  CUBT  0.0000
  26 H12     -7.2546    -7.8995    13.6163 H        1  CUBT  0.0000
  27 H13     -7.3859    -6.8641    12.1608 H        1  CUBT  0.0000
  28 H14     -5.8444    -7.0374    13.0092 H        1  CUBT  0.0000
  29 H15     -8.0209    -2.7347    16.3181 H        1  CUBT  0.1500
@BOND
   1    1   10 1 
   2    1   11 2 
   3    1   17 1 
   4    2   11 am
   5    2   12 1 
   6    2   19 1 
   7    3    4 2 
   8    3    8 1 
   9    3    9 1 
  10    4    5 1 
  11    4   13 1 
  12    5    6 2 
  13    5   14 1 
  14    6    7 1 
  15    6   15 1 
  16    7    8 2 
  17    7   16 1 
  18    8   29 1 
  19    9   10 1 
  20    9   21 1 
  21    9   22 1 
  22   10   12 2 
  23   11   18 1 
  24   12   20 1 
  25   13   23 1 
  26   13   24 1 
  27   13   25 1 
  28   14   26 1 
  29   14   27 1 
  30   14   28 1 
@SUBSTRUCTURE
   1  CUBT    1
@COMMENT
COMMENT 4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA
@MOLECULE
CUCDAF
   27    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.7839    -3.1845    11.6432 O.3      1  CUCD -0.6800
   2 O2      -6.3716    -3.0543    13.4209 O.3      1  CUCD -0.2960
   3 O3      -6.6777    -4.8767    16.3435 O.2      1  CUCD -0.5700
   4 C1      -8.5001    -4.1246    12.6767 C.3      1  CUCD  0.5185
   5 C2      -6.9972    -4.1733    12.7749 C.3      1  CUCD -0.0470
   6 C3      -6.3252    -4.3315    14.0971 C.3      1  CUCD  0.0480
   7 C4      -7.1495    -4.4178    15.3120 C.2      1  CUCD  0.4838
   8 C5      -9.1890    -3.6509    16.4484 C.2      1  CUCD -0.1500
   9 C6     -10.4788    -3.1416    16.4581 C.2      1  CUCD -0.1500
  10 C7     -11.1335    -2.9109    15.2534 C.2      1  CUCD -0.1500
  11 C8     -10.5229    -3.2026    14.0163 C.2      1  CUCD -0.1435
  12 C9      -9.1965    -3.7197    13.9862 C.2      1  CUCD -0.1435
  13 C10     -8.5492    -3.9277    15.2312 C.2      1  CUCD  0.0862
  14 C11     -9.0002    -5.5063    12.2280 C.3      1  CUCD  0.0000
  15 C12    -11.3279    -2.8932    12.7775 C.3      1  CUCD  0.1435
  16 H2      -6.5155    -4.5582    11.8854 H        1  CUCD  0.1000
  17 H3      -5.3692    -4.8391    14.1298 H        1  CUCD  0.1000
  18 H5      -8.6742    -3.8197    17.3928 H        1  CUCD  0.1500
  19 H6     -10.9711    -2.9171    17.4009 H        1  CUCD  0.1500
  20 H7     -12.1422    -2.5003    15.2828 H        1  CUCD  0.1500
  21 H101    -8.4657    -2.3232    11.9710 H        1  CUCD  0.4000
  22 H111   -10.0843    -5.5305    12.0835 H        1  CUCD  0.0000
  23 H112    -8.5565    -5.7871    11.2652 H        1  CUCD  0.0000
  24 H113    -8.7422    -6.2831    12.9571 H        1  CUCD  0.0000
  25 H121   -10.9658    -1.9701    12.3146 H        1  CUCD  0.0000
  26 H122   -11.2951    -3.7104    12.0545 H        1  CUCD  0.0000
  27 H123   -12.3868    -2.7458    13.0193 H        1  CUCD  0.0000
@BOND
   1    1   21 1 
   2    1    4 1 
   3    2    6 1 
   4    2    5 1 
   5    3    7 2 
   6    4   14 1 
   7    4   12 1 
   8    4    5 1 
   9    5   16 1 
  10    5    6 1 
  11    6   17 1 
  12    6    7 1 
  13    7   13 1 
  14    8   18 1 
  15    8   13 1 
  16    8    9 2 
  17    9   19 1 
  18    9   10 1 
  19   10   20 1 
  20   10   11 2 
  21   11   15 1 
  22   11   12 1 
  23   12   13 2 
  24   14   24 1 
  25   14   23 1 
  26   14   22 1 
  27   15   27 1 
  28   15   26 1 
  29   15   25 1 
@SUBSTRUCTURE
   1  CUCD    1
@COMMENT
COMMENT 4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N
@MOLECULE
CUCHOX
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O2      -7.2906    -6.5785    14.6543 O.3      1  UNCH -0.6800
   2 C10    -10.4237    -2.3170    12.5584 C.3      1  UNCH  0.0610
   3 O3      -7.9036    -2.4068    14.6100 O.2      1  UNCH -0.5700
   4 C2      -9.9230    -5.3344    12.6592 C.2      1  UNCH  0.5090
   5 O4     -11.3915    -2.7538    14.7114 O.2      1  UNCH -0.5700
   6 C1     -10.0047    -4.4735    13.8697 C.3      1  UNCH  0.0000
   7 C3      -8.6632    -6.1598    12.6744 C.3      1  UNCH  0.0610
   8 C7      -8.0775    -3.4254    15.2674 C.2      1  UNCH  0.5090
   9 C4      -7.7914    -5.5529    13.7976 C.3      1  UNCH  0.3750
  10 C5      -8.6856    -4.6262    14.6187 C.3      1  UNCH -0.0950
  11 C9     -10.6720    -3.1364    13.7935 C.2      1  UNCH  0.5090
  12 C6      -9.9691    -5.1807    15.2172 C.3      1  UNCH -0.2000
  13 C11     -6.5793    -4.8439    13.1904 C.3      1  UNCH  0.0000
  14 O1     -10.7991    -5.3859    11.8121 O.2      1  UNCH -0.5700
  15 C8      -7.7112    -3.5558    16.7164 C.3      1  UNCH  0.0610
  16 H2      -8.0205    -7.1567    14.9333 H        1  UNCH  0.4000
  17 H61    -10.4158    -4.6738    16.0687 H        1  UNCH  0.1000
  18 H62    -10.1426    -6.2506    15.2401 H        1  UNCH  0.1000
  19 H31     -8.9305    -7.2014    12.8800 H        1  UNCH  0.0000
  20 H32     -8.1845    -6.1003    11.6922 H        1  UNCH  0.0000
  21 H111    -5.9131    -4.4562    13.9695 H        1  UNCH  0.0000
  22 H112    -5.9771    -5.5445    12.6001 H        1  UNCH  0.0000
  23 H113    -6.8766    -4.0123    12.5430 H        1  UNCH  0.0000
  24 H101   -10.4913    -1.2552    12.8111 H        1  UNCH  0.0000
  25 H102   -11.1737    -2.5598    11.8021 H        1  UNCH  0.0000
  26 H103    -9.4228    -2.5090    12.1631 H        1  UNCH  0.0000
  27 H81     -6.9100    -2.8500    16.9521 H        1  UNCH  0.0000
  28 H82     -7.3508    -4.5661    16.9268 H        1  UNCH  0.0000
  29 H83     -8.5840    -3.3359    17.3356 H        1  UNCH  0.0000
@BOND
   1    1    9 1 
   2    1   16 1 
   3    2   11 1 
   4    2   24 1 
   5    2   25 1 
   6    2   26 1 
   7    3    8 2 
   8    4    6 1 
   9    4    7 1 
  10    4   14 2 
  11    5   11 2 
  12    6   10 1 
  13    6   11 1 
  14    6   12 1 
  15    7    9 1 
  16    7   19 1 
  17    7   20 1 
  18    8   10 1 
  19    8   15 1 
  20    9   10 1 
  21    9   13 1 
  22   10   12 1 
  23   12   17 1 
  24   12   18 1 
  25   13   21 1 
  26   13   22 1 
  27   13   23 1 
  28   15   27 1 
  29   15   28 1 
  30   15   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL
@MOLECULE
CUCHUD
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.5310    -4.6799    13.8457 S.3      1  UNCH -0.1575
   2 C2      -8.6857    -2.9513    13.9657 C.2      1  UNCH -0.0956
   3 C3      -8.3376    -2.0110    14.9187 C.2      1  UNCH  0.3062
   4 N4      -8.7063    -0.7349    14.5195 N.2      1  UNCH -0.5653
   5 C5      -9.2745    -0.9021    13.3473 C.2      1  UNCH  0.0365
   6 N6      -9.2826    -2.2182    12.9665 N.3      1  UNCH  0.0476
   7 C7      -9.1761    -5.1791    15.4424 C.2      1  UNCH  0.4115
   8 N8     -10.1265    -4.3815    15.9980 N.2      1  UNCH -0.6200
   9 C9     -10.5989    -4.7323    17.2135 C.2      1  UNCH  0.1600
  10 C10    -10.1809    -5.8547    17.9079 C.2      1  UNCH -0.1500
  11 C11     -9.2193    -6.6737    17.3245 C.2      1  UNCH -0.1500
  12 C12     -8.7081    -6.3361    16.0739 C.2      1  UNCH  0.0825
  13 N13     -7.6603    -2.1988    16.1787 N.2      1  UNCH  0.9610
  14 O14     -6.8354    -3.1225    16.2524 O.3      1  UNCH -0.5200
  15 O15     -7.9334    -1.4110    17.0966 O.2      1  UNCH -0.5200
  16 C16     -9.8518    -2.7062    11.7323 C.3      1  UNCH  0.2556
  17 O17     -7.7635    -7.1338    15.4894 O.3      1  UNCH -0.5325
  18 H5      -9.6941    -0.1119    12.7367 H        1  UNCH  0.1500
  19 H9     -11.3464    -4.0625    17.6305 H        1  UNCH  0.1500
  20 H10    -10.5954    -6.0854    18.8834 H        1  UNCH  0.1500
  21 H11     -8.8833    -7.5604    17.8523 H        1  UNCH  0.1500
  22 H161    -9.0667    -3.2026    11.1564 H        1  UNCH  0.0000
  23 H162   -10.6628    -3.3993    11.9701 H        1  UNCH  0.0000
  24 H163   -10.2488    -1.8662    11.1559 H        1  UNCH  0.0000
  25 H17     -7.4542    -7.7895    16.1354 H        1  UNCH  0.4500
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 2 
   4    2    6 1 
   5    3    4 1 
   6    3   13 1 
   7    4    5 2 
   8    5    6 am
   9    5   18 1 
  10    6   16 1 
  11    7    8 2 
  12    7   12 1 
  13    8    9 1 
  14    9   10 2 
  15    9   19 1 
  16   10   11 1 
  17   10   20 1 
  18   11   12 2 
  19   11   21 1 
  20   12   17 1 
  21   13   14 1 
  22   13   15 2 
  23   16   22 1 
  24   16   23 1 
  25   16   24 1 
  26   17   25 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT
@MOLECULE
CUDJAM
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -6.6070    -3.0047    11.7942 O.2      1  UNCH -0.5700
   2 O2     -10.4307    -7.0939    13.7275 O.3      1  UNCH -0.3370
   3 O3      -9.2187    -2.5202    17.0680 O.3      1  UNCH -0.3370
   4 N1      -8.6920    -5.0189    13.6910 N.3      1  UNCH -0.3880
   5 N2      -8.8996    -3.5352    16.1580 N.2      1  UNCH -0.5130
   6 N3     -10.6838    -6.0516    14.6291 N.2      1  UNCH -0.5130
   7 N4      -6.6365    -2.9570    14.0701 N.3      1  UNCH -0.8000
   8 C1      -9.9679    -3.9729    15.5504 C.2      1  UNCH  0.3890
   9 C2      -9.7914    -5.1071    14.5343 C.2      1  UNCH  0.5000
  10 C3      -8.8506    -5.1344    12.2501 C.3      1  UNCH -0.0310
  11 C4      -8.5398    -3.7993    12.8905 C.3      1  UNCH  0.0690
  12 C5     -11.3702    -3.4733    15.7707 C.3      1  UNCH  0.0610
  13 C6      -7.1790    -3.2296    12.8504 C.2      1  UNCH  0.6300
  14 H2     -11.0980    -7.7588    13.9794 H        1  UNCH  0.4000
  15 H3      -8.3725    -2.3634    17.5280 H        1  UNCH  0.4000
  16 H14     -5.6719    -2.6618    14.1134 H        1  UNCH  0.3700
  17 H24     -7.1024    -3.2605    14.9215 H        1  UNCH  0.3700
  18 H13     -9.8555    -5.3170    11.8976 H        1  UNCH  0.1000
  19 H23     -8.0513    -5.6855    11.7755 H        1  UNCH  0.1000
  20 H4      -9.3505    -3.0819    12.9306 H        1  UNCH  0.1000
  21 H15    -12.0031    -3.7115    14.9114 H        1  UNCH  0.0000
  22 H25    -11.7837    -3.9477    16.6646 H        1  UNCH  0.0000
  23 H35    -11.3778    -2.3878    15.8990 H        1  UNCH  0.0000
@BOND
   1    1   13 2 
   2    2    6 1 
   3    2   14 1 
   4    3    5 1 
   5    3   15 1 
   6    4    9 am
   7    4   10 1 
   8    4   11 1 
   9    5    8 2 
  10    6    9 2 
  11    7   13 am
  12    7   16 1 
  13    7   17 1 
  14    8    9 1 
  15    8   12 1 
  16   10   11 1 
  17   10   18 1 
  18   10   19 1 
  19   11   13 1 
  20   11   20 1 
  21   12   21 1 
  22   12   22 1 
  23   12   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME
@MOLECULE
CUDNEU
   35    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1     -8.4066    -6.2596    13.6657 SI       1  UNCH  0.3220
   2 O1      -9.0065    -4.4194    15.9097 O.3      1  UNCH -0.5600
   3 O2      -9.9670    -3.7540    12.3325 O.3      1  UNCH -0.6800
   4 C1      -9.9981    -7.1998    13.3526 C.3      1  UNCH -0.0805
   5 C2      -7.3432    -7.1339    14.9430 C.3      1  UNCH -0.0805
   6 C3      -7.4526    -6.0417    12.0663 C.3      1  UNCH -0.0805
   7 C4      -8.8829    -4.3786    14.4605 C.3      1  UNCH  0.1995
   8 C5      -7.6593    -3.4483    14.1945 C.3      1  UNCH  0.0000
   9 C6      -7.9295    -2.0124    14.6552 C.3      1  UNCH  0.0000
  10 C7      -9.1904    -1.4378    14.0165 C.3      1  UNCH  0.0000
  11 C8     -10.4051    -2.3425    14.2287 C.3      1  UNCH  0.0000
  12 C9     -10.1415    -3.7794    13.7522 C.3      1  UNCH  0.2800
  13 C10    -10.1463    -5.0622    16.4569 C.3      1  UNCH  0.2800
  14 H1     -10.7534    -3.3308    11.9462 H        1  UNCH  0.4000
  15 H11     -9.7786    -8.1907    12.9433 H        1  UNCH  0.0000
  16 H12    -10.6276    -6.6700    12.6318 H        1  UNCH  0.0000
  17 H13    -10.5723    -7.3364    14.2722 H        1  UNCH  0.0000
  18 H21     -7.8920    -7.2738    15.8785 H        1  UNCH  0.0000
  19 H22     -6.4422    -6.5518    15.1573 H        1  UNCH  0.0000
  20 H23     -7.0362    -8.1181    14.5769 H        1  UNCH  0.0000
  21 H31     -7.2352    -7.0160    11.6181 H        1  UNCH  0.0000
  22 H32     -8.0256    -5.4569    11.3415 H        1  UNCH  0.0000
  23 H33     -6.5002    -5.5340    12.2439 H        1  UNCH  0.0000
  24 H51     -7.4042    -3.4265    13.1283 H        1  UNCH  0.0000
  25 H52     -6.7775    -3.8190    14.7328 H        1  UNCH  0.0000
  26 H61     -7.0707    -1.3804    14.4013 H        1  UNCH  0.0000
  27 H62     -8.0276    -1.9841    15.7471 H        1  UNCH  0.0000
  28 H71     -9.3948    -0.4461    14.4360 H        1  UNCH  0.0000
  29 H72     -9.0206    -1.2957    12.9422 H        1  UNCH  0.0000
  30 H81    -11.2529    -1.9177    13.6779 H        1  UNCH  0.0000
  31 H82    -10.6772    -2.3394    15.2902 H        1  UNCH  0.0000
  32 H91    -11.0277    -4.3904    13.9534 H        1  UNCH  0.0000
  33 H101   -10.1937    -6.1133    16.1706 H        1  UNCH  0.0000
  34 H102   -10.0606    -5.0196    17.5467 H        1  UNCH  0.0000
  35 H103   -11.0698    -4.5492    16.1797 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    7 1 
   6    2   13 1 
   7    3   12 1 
   8    3   14 1 
   9    4   15 1 
  10    4   16 1 
  11    4   17 1 
  12    5   18 1 
  13    5   19 1 
  14    5   20 1 
  15    6   21 1 
  16    6   22 1 
  17    6   23 1 
  18    7    8 1 
  19    7   12 1 
  20    8    9 1 
  21    8   24 1 
  22    8   25 1 
  23    9   10 1 
  24    9   26 1 
  25    9   27 1 
  26   10   11 1 
  27   10   28 1 
  28   10   29 1 
  29   11   12 1 
  30   11   30 1 
  31   11   31 1 
  32   12   32 1 
  33   13   33 1 
  34   13   34 1 
  35   13   35 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL
@MOLECULE
CUDPAS
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.6500    -7.0282    14.6685 N.2      1  CUDP -0.6200
   2 C2      -8.4295    -6.1672    15.6857 C.2      1  CUDP  0.1600
   3 C3      -8.4617    -4.7920    15.5489 C.2      1  CUDP -0.1500
   4 C4      -8.7204    -4.2531    14.2851 C.2      1  CUDP  0.0862
   5 C5      -8.9198    -5.1097    13.2036 C.2      1  CUDP  0.0825
   6 C6      -8.8790    -6.4748    13.4528 C.2      1  CUDP  0.1600
   7 O7      -9.1333    -4.7224    11.9116 O.3      1  CUDP -0.5325
   8 C8      -8.8081    -2.7918    14.1699 C.2      1  CUDP  0.5288
   9 N9      -8.0140    -1.8188    14.5078 N.2      1  CUDP -0.8000
  10 O10     -6.8082    -2.1949    15.0372 O.3      1  CUDP -0.6500
  11 N11    -10.0274    -2.2522    13.5585 N.2      1  CUDP  0.8750
  12 O12    -11.0231    -2.1167    14.2902 O.3      1  CUDP -0.5200
  13 O13    -10.0028    -2.0935    12.3224 O.2      1  CUDP -0.5200
  14 H1      -8.2205    -6.6240    16.6483 H        1  CUDP  0.1500
  15 H2      -8.2759    -4.1425    16.3998 H        1  CUDP  0.1500
  16 H3      -9.0291    -7.1852    12.6452 H        1  CUDP  0.1500
  17 H4      -8.9776    -3.7617    11.8043 H        1  CUDP  0.4500
@BOND
   1    1    2 2 
   2    1    6 1 
   3    2    3 1 
   4    2   14 1 
   5    3    4 2 
   6    3   15 1 
   7    4    5 1 
   8    4    8 1 
   9    5    6 2 
  10    5    7 1 
  11    6   16 1 
  12    7   17 1 
  13    8    9 2 
  14    8   11 am
  15    9   10 1 
  16   11   12 1 
  17   11   13 2 
@SUBSTRUCTURE
   1  CUDP    1
@COMMENT
COMMENT FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE
@MOLECULE
CUDPOG
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -11.5579    -5.0093    15.1031 S.2      1  UNCH -0.3800
   2 N1      -8.9937    -3.9752    15.2997 N.3      1  UNCH -0.4771
   3 N3     -10.3882    -3.5871    17.0521 N.2      1  UNCH -0.2110
   4 N4      -9.3545    -2.9199    17.2995 N.2      1  UNCH -0.2460
   5 C2     -10.2680    -4.2061    15.8216 C.2      1  UNCH  0.6510
   6 C5      -8.4150    -2.9689    16.1520 C.3      1  UNCH  0.5461
   7 C6      -7.0442    -3.3307    16.7317 C.3      1  UNCH  0.0000
   8 C7      -8.4364    -1.5515    15.5587 C.3      1  UNCH  0.0000
   9 C8      -8.3188    -4.6386    14.2335 C.2      1  UNCH  0.1170
  10 C9      -8.6139    -5.9683    13.8972 C.2      1  UNCH -0.1500
  11 C10     -7.9421    -6.6337    12.8639 C.2      1  UNCH -0.1500
  12 C11     -6.9452    -5.9849    12.1482 C.2      1  UNCH -0.1500
  13 C12     -6.6156    -4.6764    12.4759 C.2      1  UNCH -0.1500
  14 C13     -7.2906    -4.0164    13.5115 C.2      1  UNCH -0.1500
  15 H9      -9.3396    -6.5498    14.4571 H        1  UNCH  0.1500
  16 H10     -8.1974    -7.6647    12.6309 H        1  UNCH  0.1500
  17 H11     -6.4234    -6.4989    11.3455 H        1  UNCH  0.1500
  18 H12     -5.8331    -4.1607    11.9245 H        1  UNCH  0.1500
  19 H13     -6.9910    -2.9952    13.7042 H        1  UNCH  0.1500
  20 H61     -8.2183    -0.8042    16.3313 H        1  UNCH  0.0000
  21 H62     -9.4227    -1.3107    15.1445 H        1  UNCH  0.0000
  22 H63     -7.7032    -1.4084    14.7635 H        1  UNCH  0.0000
  23 H71     -6.7517    -2.6224    17.5158 H        1  UNCH  0.0000
  24 H72     -7.0595    -4.3290    17.1848 H        1  UNCH  0.0000
  25 H73     -6.2558    -3.3215    15.9740 H        1  UNCH  0.0000
@BOND
   1    1    5 2 
   2    2    5 1 
   3    2    6 1 
   4    2    9 1 
   5    3    4 2 
   6    3    5 1 
   7    4    6 1 
   8    6    7 1 
   9    6    8 1 
  10    7   23 1 
  11    7   24 1 
  12    7   25 1 
  13    8   20 1 
  14    8   21 1 
  15    8   22 1 
  16    9   10 2 
  17    9   14 1 
  18   10   11 1 
  19   10   15 1 
  20   11   12 2 
  21   11   16 1 
  22   12   13 1 
  23   12   17 1 
  24   13   14 2 
  25   13   18 1 
  26   14   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE
@MOLECULE
CUDREY
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.4713    -5.3090    13.5870 S.3      1  CUDR -0.1330
   2 N1      -8.3073    -3.5699    15.0514 N.2      1  CUDR -0.6830
   3 N2     -10.6252    -3.6557    15.3492 N.3      1  CUDR -0.7320
   4 C1      -9.5137    -4.0647    14.7780 C.2      1  CUDR  0.8250
   5 C2      -7.2967    -4.1672    14.3175 C.2      1  CUDR  0.1830
   6 C3      -7.7611    -5.1417    13.4662 C.2      1  CUDR -0.1100
   7 H1      -8.1714    -2.8292    15.7340 H        1  CUDR  0.4500
   8 H2      -6.2605    -3.8663    14.4343 H        1  CUDR  0.1500
   9 H3      -7.1937    -5.7616    12.7834 H        1  CUDR  0.1500
  10 H4     -10.6100    -2.9245    16.0425 H        1  CUDR  0.4500
  11 H5     -11.4816    -4.1094    15.0576 H        1  CUDR  0.4500
@BOND
   1    1    6 1 
   2    1    4 1 
   3    2    7 1 
   4    2    5 1 
   5    2    4 2 
   6    3   11 1 
   7    3   10 1 
   8    3    4 am
   9    5    8 1 
  10    5    6 2 
  11    6    9 1 
@SUBSTRUCTURE
   1  CUDR    1
@COMMENT
COMMENT 2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C)
@MOLECULE
CUFFAK
   37    41    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -12.1032    -1.4750    18.5715 O.3      1  UNCH -0.5325
   2 C17     -6.6832    -7.2554    15.8273 C.2      1  UNCH -0.1500
   3 O2      -6.9162    -0.4794    10.8681 O.3      1  UNCH -0.5325
   4 C18     -6.3547    -5.9427    16.2063 C.2      1  UNCH -0.1500
   5 O3      -8.9625    -1.3701    15.0092 O.3      1  UNCH -0.1650
   6 C19     -7.1478    -4.8625    15.8054 C.2      1  UNCH -0.1500
   7 O4     -10.1804    -5.0998    13.7439 O.3      1  UNCH -0.4300
   8 C20     -9.7832    -6.4011    13.8501 C.2      1  UNCH  0.6338
   9 O5     -10.3299    -7.3669    13.3573 O.2      1  UNCH -0.5700
  10 H1     -11.8463    -0.5382    18.5828 H        1  UNCH  0.4500
  11 C1      -9.8492    -2.1128    15.7517 C.2      1  UNCH  0.0825
  12 H2      -6.6851    -0.9104    10.0287 H        1  UNCH  0.4500
  13 C2     -10.5116    -1.4264    16.7736 C.2      1  UNCH -0.1500
  14 H3     -10.3041    -0.3725    16.9284 H        1  UNCH  0.1500
  15 C3     -11.4296    -2.1034    17.5668 C.2      1  UNCH  0.0825
  16 H4     -12.4127    -3.9685    17.9831 H        1  UNCH  0.1500
  17 C4     -11.6905    -3.4509    17.3572 C.2      1  UNCH -0.1500
  18 H5     -11.2366    -5.1933    16.1979 H        1  UNCH  0.1500
  19 C5     -11.0207    -4.1367    16.3422 C.2      1  UNCH -0.1500
  20 H6      -8.3418    -4.6729    11.8634 H        1  UNCH  0.1500
  21 C6     -10.0858    -3.4738    15.5252 C.2      1  UNCH -0.1435
  22 H7      -7.3027    -3.0705    10.3293 H        1  UNCH  0.1500
  23 C7      -9.2915    -4.1907    14.4505 C.3      1  UNCH  0.7105
  24 H8      -7.8197     0.0696    13.2217 H        1  UNCH  0.1500
  25 C8      -8.6939    -3.2238    13.4457 C.2      1  UNCH -0.1435
  26 H9      -8.0790    -8.5098    14.7399 H        1  UNCH  0.1500
  27 C9      -8.2379    -3.6363    12.1786 C.2      1  UNCH -0.1500
  28 H10     -6.0545    -8.0828    16.1496 H        1  UNCH  0.1500
  29 C10     -7.6433    -2.7260    11.3011 C.2      1  UNCH -0.1500
  30 H11     -5.4732    -5.7658    16.8198 H        1  UNCH  0.1500
  31 C11     -7.4954    -1.4001    11.6896 C.2      1  UNCH  0.0825
  32 H12     -6.8887    -3.8496    16.1024 H        1  UNCH  0.1500
  33 C12     -7.9376    -0.9710    12.9339 C.2      1  UNCH -0.1500
  34 C13     -8.5432    -1.8795    13.8041 C.2      1  UNCH  0.0825
  35 C14     -8.2665    -5.1192    15.0246 C.2      1  UNCH -0.1435
  36 C15     -8.5752    -6.4143    14.6608 C.2      1  UNCH  0.0862
  37 C16     -7.8096    -7.5026    15.0421 C.2      1  UNCH -0.1500
@BOND
   1    1   10 1 
   2    1   15 1 
   3    2    4 2 
   4    2   28 1 
   5    2   37 1 
   6    3   12 1 
   7    3   31 1 
   8    4    6 1 
   9    4   30 1 
  10    5   11 1 
  11    5   34 1 
  12    6   32 1 
  13    6   35 2 
  14    7    8 1 
  15    7   23 1 
  16    8    9 2 
  17    8   36 1 
  18   11   13 2 
  19   11   21 1 
  20   13   14 1 
  21   13   15 1 
  22   15   17 2 
  23   16   17 1 
  24   17   19 1 
  25   18   19 1 
  26   19   21 2 
  27   20   27 1 
  28   21   23 1 
  29   22   29 1 
  30   23   25 1 
  31   23   35 1 
  32   24   33 1 
  33   25   27 2 
  34   25   34 1 
  35   26   37 1 
  36   27   29 1 
  37   29   31 2 
  38   31   33 1 
  39   33   34 2 
  40   35   36 1 
  41   36   37 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT FLUORESCIN METHANOL
@MOLECULE
CUGBEL
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.5820    -4.4342    15.5876 C.2      1  UNCH  0.1857
   2 C2      -9.0482    -3.6074    14.6675 C.2      1  UNCH  0.0650
   3 C3      -7.6549    -3.8119    14.2499 C.2      1  UNCH -0.1382
   4 C4      -7.0807    -2.9182    13.1698 C.3      1  UNCH  0.1382
   5 C5      -5.7498    -3.4166    12.5984 C.3      1  UNCH  0.0000
   6 C6      -4.8212    -3.8986    13.7044 C.3      1  UNCH  0.0000
   7 C7      -5.4632    -5.0377    14.4966 C.3      1  UNCH  0.1382
   8 C8      -6.9084    -4.7821    14.8238 C.2      1  UNCH -0.1238
   9 C9      -7.5167    -5.6643    15.8681 C.2      1  UNCH  0.6156
  10 N10     -8.8289    -5.4163    16.1671 N.3      1  UNCH -0.5390
  11 O11    -10.8623    -4.3111    16.0725 O.3      1  UNCH -0.3567
  12 C12    -11.7393    -5.2834    15.4914 C.3      1  UNCH  0.2800
  13 C13    -13.1448    -5.0069    15.9907 C.3      1  UNCH  0.0000
  14 C14     -9.8325    -2.5519    14.1110 C.1      1  UNCH  0.4921
  15 N15    -10.4540    -1.6968    13.6308 N.1      1  UNCH -0.5571
  16 O16     -6.8841    -6.5570    16.4195 O.2      1  UNCH -0.5700
  17 H4      -6.9353    -1.9138    13.5881 H        1  UNCH  0.0000
  18 H41     -7.7829    -2.8249    12.3325 H        1  UNCH  0.0000
  19 H5      -5.2708    -2.6128    12.0280 H        1  UNCH  0.0000
  20 H51     -5.9365    -4.2381    11.8949 H        1  UNCH  0.0000
  21 H6      -3.8697    -4.2361    13.2783 H        1  UNCH  0.0000
  22 H61     -4.5908    -3.0635    14.3783 H        1  UNCH  0.0000
  23 H7      -5.3963    -5.9664    13.9163 H        1  UNCH  0.0000
  24 H71     -4.8822    -5.1870    15.4144 H        1  UNCH  0.0000
  25 H10     -9.2377    -5.9834    16.8978 H        1  UNCH  0.3700
  26 H12    -11.7185    -5.2097    14.3973 H        1  UNCH  0.0000
  27 H121   -11.4362    -6.2935    15.7912 H        1  UNCH  0.0000
  28 H13    -13.1837    -5.0634    17.0835 H        1  UNCH  0.0000
  29 H131   -13.4605    -3.9960    15.7120 H        1  UNCH  0.0000
  30 H132   -13.8553    -5.7262    15.5741 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1   10 1 
   3    1   11 1 
   4    2    3 1 
   5    2   14 1 
   6    3    4 1 
   7    3    8 2 
   8    4    5 1 
   9    4   17 1 
  10    4   18 1 
  11    5    6 1 
  12    5   19 1 
  13    5   20 1 
  14    6    7 1 
  15    6   21 1 
  16    6   22 1 
  17    7    8 1 
  18    7   23 1 
  19    7   24 1 
  20    8    9 1 
  21    9   10 am
  22    9   16 2 
  23   10   25 1 
  24   11   12 1 
  25   12   13 1 
  26   12   26 1 
  27   12   27 1 
  28   13   28 1 
  29   13   29 1 
  30   13   30 1 
  31   14   15 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI
@MOLECULE
CUGGOA
   23    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL2      1.7634     0.1396     9.2881 CL       1  CUGG -0.2900
   2 CL4      5.6551    -1.1064     6.5856 CL       1  CUGG -0.1400
   3 CL5      4.7804     1.9558     7.9592 CL       1  CUGG -0.2900
   4 CL61     3.5357     0.4359     3.9632 CL       1  CUGG -0.2900
   5 CL62     5.9475     1.7980     4.9128 CL       1  CUGG -0.2900
   6 O11      1.1058    -0.0820     5.9128 O.2      1  CUGG -0.5700
   7 O12     -0.4862    -1.0085     7.1506 O.3      1  CUGG -0.6500
   8 O61      2.7152     3.3045     5.8126 O.3      1  CUGG -0.5200
   9 O62      3.7700     3.4592     3.9042 O.2      1  CUGG -0.5200
  10 N6       3.5146     2.8690     4.9687 N.2      1  CUGG  0.7998
  11 C1       0.8093    -0.7087     6.9211 C.2      1  CUGG  0.6590
  12 C2       1.7781    -1.1484     8.0356 C.3      1  CUGG  0.4892
  13 C3       3.1998    -1.3358     7.5175 C.2      1  CUGG -0.2882
  14 C4       4.0776    -0.4599     6.9778 C.2      1  CUGG  0.0018
  15 C5       3.8774     1.0267     6.6800 C.3      1  CUGG  0.4282
  16 C6       4.2003     1.5170     5.2393 C.3      1  CUGG  0.8202
  17 C7       1.2954    -2.4477     8.6972 C.3      1  CUGG  0.0000
  18 H1      -0.9777    -0.6097     6.4003 H        1  CUGG  0.5000
  19 H2       3.5596    -2.3607     7.6345 H        1  CUGG  0.1500
  20 H3       2.8357     1.2572     6.9030 H        1  CUGG  0.0000
  21 H4       1.2060    -3.2539     7.9589 H        1  CUGG  0.0000
  22 H5       1.9875    -2.7860     9.4781 H        1  CUGG  0.0000
  23 H6       0.3106    -2.3302     9.1648 H        1  CUGG  0.0000
@BOND
   1    1   12 1 
   2    2   14 1 
   3    3   15 1 
   4    4   16 1 
   5    5   16 1 
   6    6   11 2 
   7    7   18 1 
   8    7   11 1 
   9    8   10 1 
  10    9   10 2 
  11   10   16 1 
  12   11   12 1 
  13   12   17 1 
  14   12   13 1 
  15   13   19 1 
  16   13   14 2 
  17   14   15 1 
  18   15   20 1 
  19   15   16 1 
  20   17   23 1 
  21   17   22 1 
  22   17   21 1 
@SUBSTRUCTURE
   1  CUGG    1
@COMMENT
COMMENT (E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E
@MOLECULE
CUGLOF
   28    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.8273    -3.6231    13.4854 C.3      1  UNCH  0.0000
   2 C2      -7.9780    -4.4559    14.5550 C.3      1  UNCH  0.0000
   3 C3      -7.9166    -2.9444    14.9363 C.3      1  UNCH  0.0000
   4 C4      -9.3115    -2.4843    14.4323 C.3      1  UNCH  0.0000
   5 C5     -10.2551    -3.0246    15.5363 C.3      1  UNCH  0.0000
   6 C6     -10.3958    -4.3258    14.7534 C.3      1  UNCH  0.0000
   7 C7      -9.1461    -4.8608    15.4886 C.3      1  UNCH  0.2410
   8 C8      -9.3231    -3.7399    16.5478 C.3      1  UNCH  0.0000
   9 C9      -8.5838    -4.4371    13.1452 C.3      1  UNCH  0.4804
  10 C10     -8.0366    -2.9346    16.4574 C.3      1  UNCH  0.0000
  11 N1      -8.8625    -5.7820    12.5786 N.2      1  UNCH  0.7998
  12 N2      -7.6997    -3.7992    12.1289 N.2      1  UNCH  0.7998
  13 N3      -9.1494    -6.2560    15.9868 N.2      1  UNCH  0.7990
  14 O1      -8.0927    -6.6995    12.8876 O.3      1  UNCH -0.5200
  15 O2      -9.8616    -5.9026    11.8590 O.2      1  UNCH -0.5200
  16 O3      -6.4833    -4.0155    12.2087 O.3      1  UNCH -0.5200
  17 O4      -8.2312    -3.0600    11.2899 O.2      1  UNCH -0.5200
  18 O5      -9.9862    -7.0254    15.5058 O.3      1  UNCH -0.5200
  19 O6      -8.3071    -6.5437    16.8430 O.2      1  UNCH -0.5200
  20 H1     -10.5602    -3.3347    12.7294 H        1  UNCH  0.0000
  21 H2      -7.0398    -4.9921    14.7214 H        1  UNCH  0.0000
  22 H3      -7.0780    -2.3885    14.5131 H        1  UNCH  0.0000
  23 H4      -9.4381    -1.4452    14.1284 H        1  UNCH  0.0000
  24 H5     -11.1441    -2.4745    15.8338 H        1  UNCH  0.0000
  25 H6     -11.3506    -4.8462    14.7587 H        1  UNCH  0.0000
  26 H7      -9.7567    -3.9972    17.5147 H        1  UNCH  0.0000
  27 H8      -7.1959    -3.4339    16.9487 H        1  UNCH  0.0000
  28 H9      -8.1566    -1.9255    16.8643 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1    6 1 
   3    1    9 1 
   4    1   20 1 
   5    2    3 1 
   6    2    7 1 
   7    2    9 1 
   8    2   21 1 
   9    3    4 1 
  10    3   10 1 
  11    3   22 1 
  12    4    5 1 
  13    4   23 1 
  14    5    6 1 
  15    5    8 1 
  16    5   24 1 
  17    6    7 1 
  18    6   25 1 
  19    7    8 1 
  20    7   13 1 
  21    8   10 1 
  22    8   26 1 
  23    9   11 1 
  24    9   12 1 
  25   10   27 1 
  26   10   28 1 
  27   11   14 1 
  28   11   15 2 
  29   12   16 1 
  30   12   17 2 
  31   13   18 1 
  32   13   19 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE
@MOLECULE
CUJYUB10
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.9639    -6.3149    14.4015 S.3      1  CUJY -0.3710
   2 O1     -11.6433    -4.7291    12.6864 O.3      1  CUJY -0.3370
   3 C1      -7.4971    -4.3324    14.7922 C.2      1  CUJY -0.1500
   4 C2      -6.4854    -3.6119    15.4130 C.2      1  CUJY -0.1500
   5 C3      -6.7947    -2.4117    16.0318 C.2      1  CUJY -0.1500
   6 C4      -8.1070    -1.9561    16.0245 C.2      1  CUJY  0.2110
   7 C5     -10.4721    -2.1293    15.4930 C.3      1  CUJY  0.4880
   8 C6      -8.8134    -3.8491    14.8086 C.2      1  CUJY  0.4472
   9 C7      -9.8974    -4.5839    14.0969 C.2      1  CUJY  0.5048
  10 C8     -11.5468    -6.4264    15.2652 C.3      1  CUJY  0.2300
  11 N1      -9.0965    -2.6675    15.4311 N.2      1  CUJY -0.2100
  12 N2     -10.6964    -3.9157    13.3175 N.2      1  CUJY -0.5130
  13 H1     -12.0317    -4.1515    12.0001 H        1  CUJY  0.4000
  14 H2      -7.2468    -5.2600    14.2791 H        1  CUJY  0.1500
  15 H3      -5.4599    -3.9801    15.4022 H        1  CUJY  0.1500
  16 H4      -6.0134    -1.8282    16.5159 H        1  CUJY  0.1500
  17 H5      -8.3735    -1.0140    16.4979 H        1  CUJY  0.1500
  18 H6     -11.1676    -2.9386    15.7271 H        1  CUJY  0.0000
  19 H7     -10.6916    -1.6483    14.5373 H        1  CUJY  0.0000
  20 H8     -10.5358    -1.3888    16.2956 H        1  CUJY  0.0000
  21 H9     -11.6618    -7.4351    15.6712 H        1  CUJY  0.0000
  22 H10    -11.5795    -5.7142    16.0942 H        1  CUJY  0.0000
  23 H11    -12.3836    -6.2331    14.5906 H        1  CUJY  0.0000
@BOND
   1    1   10 1 
   2    1    9 1 
   3    2   13 1 
   4    2   12 1 
   5    3   14 1 
   6    3    8 1 
   7    3    4 2 
   8    4   15 1 
   9    4    5 1 
  10    5   16 1 
  11    5    6 2 
  12    6   17 1 
  13    6   11 1 
  14    7   20 1 
  15    7   19 1 
  16    7   18 1 
  17    7   11 1 
  18    8   11 2 
  19    8    9 1 
  20    9   12 2 
  21   10   23 1 
  22   10   22 1 
  23   10   21 1 
@SUBSTRUCTURE
   1  CUJY    1
@COMMENT
COMMENT 2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL
@MOLECULE
CULGEV10
   22    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.3294    -3.2410    17.1700 S.3      1  CUKC  1.3328
   2 N1      -8.4894    -3.3657    15.4742 N.3      1  CUKC -0.4520
   3 O1      -9.6336    -3.2333    17.8034 O.3      1  CUKC -0.6500
   4 O2      -7.3158    -4.1902    17.5844 O.3      1  CUKC -0.6500
   5 O3      -9.8269    -3.0057    15.1563 O.3      1  CUKC -0.0650
   6 C1      -9.4520    -4.3955    15.0546 C.3      1  CUKC  0.3110
   7 C2      -9.3412    -4.9887    13.6780 C.2      1  CUKC -0.0320
   8 C3     -10.4077    -4.9241    12.7646 C.2      1  CUKC -0.1500
   9 C4     -10.3102    -5.4896    11.4904 C.2      1  CUKC -0.1500
  10 C5      -9.1399    -6.1364    11.1038 C.2      1  CUKC -0.1500
  11 C6      -8.0695    -6.2174    11.9897 C.2      1  CUKC -0.1500
  12 C7      -8.1722    -5.6503    13.2625 C.2      1  CUKC -0.1500
  13 C8      -7.6413    -1.6071    17.2902 C.3      1  CUKC  0.1052
  14 H1      -9.7817    -5.0594    15.8484 H        1  CUKC  0.1000
  15 H2     -11.3309    -4.4220    13.0486 H        1  CUKC  0.1500
  16 H3     -11.1483    -5.4238    10.8012 H        1  CUKC  0.1500
  17 H4      -9.0617    -6.5763    10.1130 H        1  CUKC  0.1500
  18 H5      -7.1531    -6.7210    11.6923 H        1  CUKC  0.1500
  19 H6      -7.3246    -5.7220    13.9427 H        1  CUKC  0.1500
  20 H7      -7.4578    -1.3954    18.3458 H        1  CUKC  0.0000
  21 H8      -8.3582    -0.8893    16.8874 H        1  CUKC  0.0000
  22 H9      -6.7007    -1.5760    16.7371 H        1  CUKC  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1   13 1 
   5    2    5 1 
   6    2    6 1 
   7    5    6 1 
   8    6    7 1 
   9    6   14 1 
  10    7    8 2 
  11    7   12 1 
  12    8    9 1 
  13    8   15 1 
  14    9   10 2 
  15    9   16 1 
  16   10   11 1 
  17   10   17 1 
  18   11   12 2 
  19   11   18 1 
  20   12   19 1 
  21   13   20 1 
  22   13   21 1 
  23   13   22 1 
@SUBSTRUCTURE
   1  CUKC    1
@COMMENT
COMMENT (S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO
@MOLECULE
CULHIA10
   39    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -11.4630    -3.6374    15.6609 C.3      1  UNCH  0.2700
   2 C2     -12.5660    -4.3952    16.4004 C.3      1  UNCH  0.0000
   3 C3     -12.0557    -4.9677    17.7161 C.3      1  UNCH  0.0000
   4 C4     -10.7913    -5.7836    17.4816 C.3      1  UNCH  0.0000
   5 C5      -9.7445    -4.9837    16.7026 C.3      1  UNCH  0.2700
   6 N1     -10.2853    -4.4936    15.4215 N.3      1  UNCH -0.8100
   7 C6      -9.2658    -3.7268    14.6629 C.3      1  UNCH  0.2700
   8 C7      -8.1410    -4.6138    14.1070 C.3      1  UNCH  0.2560
   9 N2      -7.1468    -3.8893    13.1994 N.3      1  UNCH -0.0180
  10 C8      -7.8160    -3.4652    11.9019 C.3      1  UNCH  0.2560
  11 C9      -6.8297    -2.8639    10.9062 C.3      1  UNCH  0.0000
  12 C10     -5.6825    -3.8208    10.6097 C.3      1  UNCH  0.0000
  13 C11     -5.0049    -4.2642    11.8996 C.3      1  UNCH  0.0000
  14 C12     -6.0157    -4.8542    12.8741 C.3      1  UNCH  0.2560
  15 O1      -6.6483    -2.7958    13.8604 O.3      1  UNCH -0.7500
  16 H1     -11.8748    -3.2977    14.7027 H        1  UNCH  0.0000
  17 H2     -11.1839    -2.7418    16.2318 H        1  UNCH  0.0000
  18 H3     -13.4112    -3.7245    16.5925 H        1  UNCH  0.0000
  19 H4     -12.9411    -5.2092    15.7672 H        1  UNCH  0.0000
  20 H5     -12.8269    -5.5921    18.1802 H        1  UNCH  0.0000
  21 H6     -11.8398    -4.1490    18.4134 H        1  UNCH  0.0000
  22 H7     -11.0427    -6.6964    16.9265 H        1  UNCH  0.0000
  23 H8     -10.3731    -6.1006    18.4438 H        1  UNCH  0.0000
  24 H9      -8.8933    -5.6500    16.5279 H        1  UNCH  0.0000
  25 H10     -9.3856    -4.1491    17.3192 H        1  UNCH  0.0000
  26 H11     -8.8496    -2.9199    15.2792 H        1  UNCH  0.0000
  27 H12     -9.7694    -3.2445    13.8190 H        1  UNCH  0.0000
  28 H13     -8.5436    -5.4465    13.5185 H        1  UNCH  0.0000
  29 H14     -7.5318    -5.0158    14.9239 H        1  UNCH  0.0000
  30 H15     -8.3002    -4.3582    11.4916 H        1  UNCH  0.0000
  31 H16     -8.5731    -2.7202    12.1605 H        1  UNCH  0.0000
  32 H17     -6.4248    -1.9261    11.3055 H        1  UNCH  0.0000
  33 H18     -7.3526    -2.6155     9.9760 H        1  UNCH  0.0000
  34 H19     -6.0644    -4.6982    10.0736 H        1  UNCH  0.0000
  35 H20     -4.9524    -3.3354     9.9527 H        1  UNCH  0.0000
  36 H21     -4.4991    -3.4065    12.3588 H        1  UNCH  0.0000
  37 H22     -4.2331    -5.0084    11.6742 H        1  UNCH  0.0000
  38 H23     -6.4830    -5.7554    12.4604 H        1  UNCH  0.0000
  39 H24     -5.5334    -5.0992    13.8270 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1   16 1 
   4    1   17 1 
   5    2    3 1 
   6    2   18 1 
   7    2   19 1 
   8    3    4 1 
   9    3   20 1 
  10    3   21 1 
  11    4    5 1 
  12    4   22 1 
  13    4   23 1 
  14    5    6 1 
  15    5   24 1 
  16    5   25 1 
  17    6    7 1 
  18    7    8 1 
  19    7   26 1 
  20    7   27 1 
  21    8    9 1 
  22    8   28 1 
  23    8   29 1 
  24    9   10 1 
  25    9   14 1 
  26    9   15 1 
  27   10   11 1 
  28   10   30 1 
  29   10   31 1 
  30   11   12 1 
  31   11   32 1 
  32   11   33 1 
  33   12   13 1 
  34   12   34 1 
  35   12   35 1 
  36   13   14 1 
  37   13   36 1 
  38   13   37 1 
  39   14   38 1 
  40   14   39 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI
@MOLECULE
CULVEK
   29    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -9.2832    -6.1497    16.1521 P        1  UNCH  1.5584
   2 CL1     -7.4161    -6.8199    16.4168 CL       1  UNCH -0.3160
   3 O1      -9.4305    -4.8785    17.1294 O.3      1  UNCH -0.5512
   4 O2     -10.3069    -7.2201    16.3638 O.3      1  UNCH -0.7000
   5 O3      -9.3001    -5.4880    14.6853 O.3      1  UNCH -0.5512
   6 C1      -8.6487    -3.7311    16.8615 C.3      1  UNCH  0.2800
   7 C2      -8.8967    -3.1871    15.4347 C.3      1  UNCH  0.0000
   8 C3      -8.5253    -4.3220    14.4310 C.3      1  UNCH  0.2800
   9 C4     -10.3676    -2.7482    15.3313 C.3      1  UNCH  0.0000
  10 C5      -7.9962    -1.9533    15.2393 C.3      1  UNCH  0.0000
  11 C6      -8.6206    -3.9983    12.9131 C.3      1  UNCH  0.0000
  12 C7      -7.6736    -4.9294    12.1356 C.3      1  UNCH  0.0000
  13 C8     -10.0219    -4.1550    12.3103 C.3      1  UNCH  0.0000
  14 H1      -7.5910    -3.9720    17.0172 H        1  UNCH  0.0000
  15 H2      -8.9090    -2.9765    17.6126 H        1  UNCH  0.0000
  16 H3      -7.4763    -4.5789    14.6298 H        1  UNCH  0.0000
  17 H4     -11.0531    -3.6018    15.3277 H        1  UNCH  0.0000
  18 H5     -10.6453    -2.1083    16.1773 H        1  UNCH  0.0000
  19 H6     -10.5460    -2.1582    14.4275 H        1  UNCH  0.0000
  20 H7      -8.1609    -1.2169    16.0347 H        1  UNCH  0.0000
  21 H8      -8.1953    -1.4471    14.2897 H        1  UNCH  0.0000
  22 H9      -6.9362    -2.2299    15.2588 H        1  UNCH  0.0000
  23 H10     -8.2742    -2.9767    12.7283 H        1  UNCH  0.0000
  24 H11     -6.6393    -4.8023    12.4729 H        1  UNCH  0.0000
  25 H12     -7.9479    -5.9815    12.2684 H        1  UNCH  0.0000
  26 H13     -7.6989    -4.7048    11.0637 H        1  UNCH  0.0000
  27 H14    -10.7529    -3.4953    12.7777 H        1  UNCH  0.0000
  28 H15    -10.3895    -5.1830    12.3978 H        1  UNCH  0.0000
  29 H16    -10.0062    -3.9052    11.2431 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    3    6 1 
   6    5    8 1 
   7    6    7 1 
   8    6   14 1 
   9    6   15 1 
  10    7    8 1 
  11    7    9 1 
  12    7   10 1 
  13    8   11 1 
  14    8   16 1 
  15    9   17 1 
  16    9   18 1 
  17    9   19 1 
  18   10   20 1 
  19   10   21 1 
  20   10   22 1 
  21   11   12 1 
  22   11   13 1 
  23   11   23 1 
  24   12   24 1 
  25   12   25 1 
  26   12   26 1 
  27   13   27 1 
  28   13   28 1 
  29   13   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX
@MOLECULE
CUNVAI
   29    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -10.2201    -1.5821    12.9513 C.2      1  CUNV  0.1330
   2 C2      -9.3883    -1.1775    14.0000 C.2      1  CUNV -0.1500
   3 C3      -8.7855    -2.1568    14.8124 C.2      1  CUNV  0.1330
   4 C4      -8.9793    -3.5386    14.5850 C.2      1  CUNV  0.1000
   5 C5      -9.8492    -3.8993    13.5375 C.2      1  CUNV -0.1500
   6 C6     -10.4571    -2.9398    12.7189 C.2      1  CUNV -0.1500
   7 C9      -7.9261    -6.7209    15.7904 C.2      1  CUNV  0.3890
   8 C20     -7.9212    -8.1565    15.2992 C.2      1  CUNV  0.5090
   9 O21     -6.9885    -8.8884    15.6041 O.2      1  CUNV -0.5700
  10 N2     -10.8557    -0.5744    12.0920 N.2      1  CUNV  0.9070
  11 N1      -7.9343    -1.6952    15.9129 N.2      1  CUNV  0.9070
  12 N7      -8.4420    -4.5340    15.4426 N.3      1  CUNV -0.4580
  13 N8      -8.4848    -5.8276    15.0252 N.2      1  CUNV -0.4920
  14 O3     -10.5568     0.6117    12.2842 O.3      1  CUNV -0.5200
  15 O4     -11.6482    -0.9722    11.2276 O.2      1  CUNV -0.5200
  16 O2      -8.1563    -0.5680    16.3747 O.3      1  CUNV -0.5200
  17 O1      -7.0400    -2.4580    16.3114 O.2      1  CUNV -0.5200
  18 C10     -7.2457    -6.4641    17.1077 C.3      1  CUNV  0.0610
  19 C22     -9.0826    -8.5858    14.4524 C.3      1  CUNV  0.0610
  20 H2      -9.2117    -0.1191    14.1887 H        1  CUNV  0.1500
  21 H5     -10.0633    -4.9507    13.3485 H        1  CUNV  0.1500
  22 H6     -11.1119    -3.2730    11.9150 H        1  CUNV  0.1500
  23 H7      -7.5983    -4.2107    15.9382 H        1  CUNV  0.4000
  24 H101    -7.2140    -7.3764    17.7097 H        1  CUNV  0.0000
  25 H102    -7.7859    -5.7060    17.6808 H        1  CUNV  0.0000
  26 H103    -6.2240    -6.1217    16.9227 H        1  CUNV  0.0000
  27 H221    -9.0382    -8.0910    13.4793 H        1  CUNV  0.0000
  28 H222   -10.0209    -8.3472    14.9597 H        1  CUNV  0.0000
  29 H223    -9.0393    -9.6681    14.3005 H        1  CUNV  0.0000
@BOND
   1    1   10 1 
   2    1    6 1 
   3    1    2 2 
   4    2   20 1 
   5    2    3 1 
   6    3   11 1 
   7    3    4 2 
   8    4   12 1 
   9    4    5 1 
  10    5   21 1 
  11    5    6 2 
  12    6   22 1 
  13    7   18 1 
  14    7   13 2 
  15    7    8 1 
  16    8   19 1 
  17    8    9 2 
  18   10   15 2 
  19   10   14 1 
  20   11   17 2 
  21   11   16 1 
  22   12   23 1 
  23   12   13 1 
  24   18   26 1 
  25   18   25 1 
  26   18   24 1 
  27   19   29 1 
  28   19   28 1 
  29   19   27 1 
@SUBSTRUCTURE
   1  CUNV    1
@COMMENT
COMMENT (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE
@MOLECULE
CUNVEM
   29    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -8.2441    -1.3553    13.8609 CL       1  CUNV -0.2273
   2 S1      -7.1509    -3.6455    16.0886 S.3      1  CUNV -0.3710
   3 O2     -10.8890    -3.3256    13.6066 O.3      1  CUNV -0.4300
   4 O1     -11.6743    -1.5381    14.8283 O.2      1  CUNV -0.5700
   5 N1     -10.5980    -4.9614    16.8452 N.1      1  CUNV -0.5571
   6 C1      -9.3798    -2.1572    14.9964 C.3      1  CUNV  0.2273
   7 C2      -8.8679    -3.1966    16.0057 C.3      1  CUNV  0.2460
   8 C3      -9.1763    -1.7703    16.4451 C.3      1  CUNV -0.2000
   9 C4      -9.8138    -4.1865    16.4830 C.1      1  CUNV  0.4521
  10 C5     -10.7743    -2.2880    14.4783 C.2      1  CUNV  0.7200
  11 C6     -12.2115    -3.5114    13.1001 C.3      1  CUNV  0.2800
  12 C7      -6.9269    -5.1286    15.0165 C.3      1  CUNV  0.2300
  13 C8      -7.2265    -6.3986    15.8229 C.3      1  CUNV  0.0000
  14 C9      -7.7774    -5.0907    13.7434 C.3      1  CUNV  0.0000
  15 C10     -5.4408    -5.1393    14.6157 C.3      1  CUNV  0.0000
  16 H61    -12.1963    -4.3674    12.4199 H        1  CUNV  0.0000
  17 H62    -12.5344    -2.6284    12.5398 H        1  CUNV  0.0000
  18 H63    -12.9071    -3.7296    13.9165 H        1  CUNV  0.0000
  19 H81     -6.6277    -6.4504    16.7397 H        1  CUNV  0.0000
  20 H82     -6.9912    -7.2938    15.2344 H        1  CUNV  0.0000
  21 H83     -8.2810    -6.4748    16.1014 H        1  CUNV  0.0000
  22 H91     -7.5809    -4.1939    13.1477 H        1  CUNV  0.0000
  23 H92     -8.8482    -5.1399    13.9592 H        1  CUNV  0.0000
  24 H93     -7.5504    -5.9525    13.1039 H        1  CUNV  0.0000
  25 H101    -5.1695    -4.2468    14.0390 H        1  CUNV  0.0000
  26 H102    -5.2133    -6.0093    13.9879 H        1  CUNV  0.0000
  27 H103    -4.7807    -5.1942    15.4898 H        1  CUNV  0.0000
  28 H31     -8.3573    -1.1024    16.6912 H        1  CUNV  0.1000
  29 H32    -10.0587    -1.5832    17.0504 H        1  CUNV  0.1000
@BOND
   1    1    6 1 
   2    2    7 1 
   3    2   12 1 
   4    3   10 1 
   5    3   11 1 
   6    4   10 2 
   7    5    9 3 
   8    6    7 1 
   9    6    8 1 
  10    6   10 1 
  11    7    8 1 
  12    7    9 1 
  13    8   28 1 
  14    8   29 1 
  15   11   16 1 
  16   11   17 1 
  17   11   18 1 
  18   12   13 1 
  19   12   14 1 
  20   12   15 1 
  21   13   19 1 
  22   13   20 1 
  23   13   21 1 
  24   14   22 1 
  25   14   23 1 
  26   14   24 1 
  27   15   25 1 
  28   15   26 1 
  29   15   27 1 
@SUBSTRUCTURE
   1  CUNV    1
@COMMENT
COMMENT METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY
@MOLECULE
CURZIY
   24    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.9541    -3.3456    14.8147 S.3      1  CURJ  1.0896
   2 O1      -9.6395    -6.0227    12.1028 O.3      1  CURJ -0.2960
   3 O2      -9.7583    -2.2609    13.8747 O.3      1  CURJ -0.6500
   4 O3     -10.6247    -3.1318    16.0816 O.3      1  CURJ -0.6500
   5 C1     -10.7243    -4.7648    13.9837 C.3      1  CURJ  0.2002
   6 C3      -8.3896    -4.2173    15.1289 C.3      1  CURJ  0.1052
   7 C4      -8.5894    -5.5521    14.3498 C.3      1  CURJ  0.0950
   8 C5      -8.6733    -5.2791    12.8544 C.3      1  CURJ -0.0470
   9 C6     -10.0530    -4.7544    12.6289 C.3      1  CURJ -0.0470
  10 C7     -10.0507    -5.9497    14.7065 C.3      1  CURJ  0.0000
  11 C9      -6.8780    -2.2690    15.6974 C.3      1  CURJ  0.0000
  12 C8      -7.1457    -3.4238    14.7409 C.3      1  CURJ  0.0000
  13 H1     -11.8117    -4.7224    13.9971 H        1  CURJ  0.0000
  14 H3      -8.3733    -4.4426    16.2029 H        1  CURJ  0.0000
  15 H4      -7.8523    -6.3167    14.6061 H        1  CURJ  0.0000
  16 H5      -7.8142    -4.8619    12.3559 H        1  CURJ  0.1000
  17 H6     -10.2503    -3.9301    11.9624 H        1  CURJ  0.1000
  18 H71    -10.2364    -5.9690    15.7853 H        1  CURJ  0.0000
  19 H72    -10.3366    -6.9163    14.2777 H        1  CURJ  0.0000
  20 H91     -5.9601    -1.7470    15.4086 H        1  CURJ  0.0000
  21 H912    -6.7514    -2.6311    16.7227 H        1  CURJ  0.0000
  22 H93     -7.6945    -1.5412    15.6889 H        1  CURJ  0.0000
  23 H81     -6.2755    -4.0907    14.7560 H        1  CURJ  0.0000
  24 H82     -7.2258    -3.0248    13.7241 H        1  CURJ  0.0000
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    5 1 
   4    1    6 1 
   5    2    8 1 
   6    2    9 1 
   7    5    9 1 
   8    5   10 1 
   9    5   13 1 
  10    6    7 1 
  11    6   12 1 
  12    6   14 1 
  13    7    8 1 
  14    7   10 1 
  15    7   15 1 
  16    8    9 1 
  17    8   16 1 
  18    9   17 1 
  19   10   18 1 
  20   10   19 1 
  21   11   12 1 
  22   11   20 1 
  23   11   21 1 
  24   11   22 1 
  25   12   23 1 
  26   12   24 1 
@SUBSTRUCTURE
   1  CURJ    1
@COMMENT
COMMENT ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2-
@MOLECULE
CUVFOO
   24    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       1.8355    -0.9925     0.3674 O.2      1  UNCH -0.9000
   2 O2       0.8867    -1.5595     2.3986 O.3      1  UNCH -0.9000
   3 C1       0.9745    -1.4797     1.1287 C.2      1  UNCH  0.9060
   4 C2      -0.2997    -2.0991     0.4939 C.3      1  UNCH  0.3970
   5 N1      -1.3713    -2.2257     1.5702 N.3      1  UNCH -0.8530
   6 C3      -0.8115    -1.3269    -0.7155 C.3      1  UNCH  0.2300
   7 S1      -1.5326     0.2886    -0.2335 S.3      1  UNCH -0.2300
   8 S2      -0.9906     1.5017    -1.8018 S.3      1  UNCH -0.2300
   9 C4       0.7979     1.8117    -1.5219 C.3      1  UNCH  0.2300
  10 C5       1.1064     2.4536    -0.1774 C.3      1  UNCH  0.0610
  11 C6       2.5743     2.7547    -0.0776 C.2      1  UNCH  0.6590
  12 O3       3.3855     2.7906    -0.9877 O.2      1  UNCH -0.5700
  13 O4       2.9432     3.0631     1.1817 O.3      1  UNCH -0.6500
  14 H1      -0.0501    -3.1280     0.2108 H        1  UNCH  0.0000
  15 H2      -1.9449    -1.3775     1.6187 H        1  UNCH  0.4500
  16 H3      -0.7742    -2.1830     2.4351 H        1  UNCH  0.4500
  17 H4      -1.9082    -3.0902     1.5648 H        1  UNCH  0.4500
  18 H5      -0.0064    -1.1883    -1.4436 H        1  UNCH  0.0000
  19 H6      -1.6043    -1.8993    -1.2093 H        1  UNCH  0.0000
  20 H7       1.3455     0.8721    -1.6492 H        1  UNCH  0.0000
  21 H8       1.1257     2.4702    -2.3345 H        1  UNCH  0.0000
  22 H9       0.8479     1.7804     0.6456 H        1  UNCH  0.0000
  23 H10      0.5599     3.3955    -0.0592 H        1  UNCH  0.0000
  24 H11      3.9157     3.1642     1.1246 H        1  UNCH  0.5000
@BOND
   1    1    3 2 
   2    2    3 1 
   3    3    4 1 
   4    4    5 1 
   5    4    6 1 
   6    4   14 1 
   7    5   15 1 
   8    5   16 1 
   9    5   17 1 
  10    6    7 1 
  11    6   18 1 
  12    6   19 1 
  13    7    8 1 
  14    8    9 1 
  15    9   10 1 
  16    9   20 1 
  17    9   21 1 
  18   10   11 1 
  19   10   22 1 
  20   10   23 1 
  21   11   12 2 
  22   11   13 1 
  23   13   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE
@MOLECULE
CUVGAB
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       0.2711     1.3119     5.5260 P        1  CUVG  0.9712
   2 O1       1.3020     1.8936     4.4238 O.3      1  CUVG -0.7712
   3 O2      -0.0504     2.3026     6.5999 O.3      1  CUVG -0.7000
   4 O3       2.0710    -0.5618     5.0864 O.3      1  CUVG -0.6800
   5 O4      -2.2962     0.7823     5.5242 O.3      1  CUVG -0.6800
   6 C1       0.9764    -0.2985     5.9843 C.3      1  CUVG  0.2800
   7 C2      -0.1452    -1.3142     5.6934 C.3      1  CUVG  0.0000
   8 C3      -0.8660    -0.8272     4.4200 C.3      1  CUVG  0.0000
   9 C4      -1.1741     0.6662     4.6333 C.3      1  CUVG  0.2800
  10 C5       1.4915    -0.3839     7.4064 C.3      1  CUVG  0.0000
  11 C6      -1.5182     1.3869     3.3451 C.3      1  CUVG  0.0000
  12 H1       1.1088     2.8194     4.1662 H        1  CUVG  0.5000
  13 H3       2.3450     0.3052     4.7161 H        1  CUVG  0.4000
  14 H4      -2.1656     1.5969     6.0538 H        1  CUVG  0.4000
  15 H21      0.2509    -2.3237     5.5408 H        1  CUVG  0.0000
  16 H22     -0.8619    -1.3424     6.5225 H        1  CUVG  0.0000
  17 H31     -0.2034    -0.9634     3.5574 H        1  CUVG  0.0000
  18 H32     -1.7781    -1.4106     4.2560 H        1  CUVG  0.0000
  19 H51      2.2901     0.3486     7.5664 H        1  CUVG  0.0000
  20 H52      0.6975    -0.1785     8.1308 H        1  CUVG  0.0000
  21 H53      1.9154    -1.3719     7.6145 H        1  CUVG  0.0000
  22 H61     -2.4256     0.9733     2.8923 H        1  CUVG  0.0000
  23 H62     -1.7119     2.4469     3.5421 H        1  CUVG  0.0000
  24 H63     -0.7023     1.3238     2.6189 H        1  CUVG  0.0000
@BOND
   1    1    9 1 
   2    1    6 1 
   3    1    3 1 
   4    1    2 1 
   5    2   12 1 
   6    4   13 1 
   7    4    6 1 
   8    5   14 1 
   9    5    9 1 
  10    6   10 1 
  11    6    7 1 
  12    7   16 1 
  13    7   15 1 
  14    7    8 1 
  15    8   18 1 
  16    8   17 1 
  17    8    9 1 
  18    9   11 1 
  19   10   21 1 
  20   10   20 1 
  21   10   19 1 
  22   11   24 1 
  23   11   23 1 
  24   11   22 1 
@SUBSTRUCTURE
   1  CUVG    1
@COMMENT
COMMENT 1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE
@MOLECULE
CUVJOS
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.9250    -4.7746    13.8897 N.3      1  CHGB -0.4820
   2 N2      -8.7096    -3.7189    14.4561 N.3      1  CHGB -0.6410
   3 C3     -10.1657    -4.0321    14.2807 C.3      1  CHGB  0.5030
   4 H11     -6.9143    -4.5765    13.8655 H        1  CHGB  0.3600
   5 H21     -8.0096    -5.6747    14.3834 H        1  CHGB  0.3600
   6 H12     -8.5035    -3.5598    15.4589 H        1  CHGB  0.4500
   7 H22     -8.5181    -2.8200    13.9759 H        1  CHGB  0.4500
   8 H13    -10.3745    -4.1294    13.2119 H        1  CHGB  0.0000
   9 H23    -10.3897    -4.9543    14.8235 H        1  CHGB  0.0000
  10 H33    -10.7262    -3.1954    14.7040 H        1  CHGB  0.0000
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    5 1 
   4    2    3 1 
   5    2    6 1 
   6    2    7 1 
   7    3    8 1 
   8    3    9 1 
   9    3   10 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT 1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K)
@MOLECULE
CUYRAP
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.8829    -4.2706    13.7293 O.3      1  UNCH -0.2800
   2 O2     -13.1347    -4.3028    12.0880 O.2      1  UNCH -0.5700
   3 O3      -6.4339    -4.1868    12.4835 O.3      1  UNCH -0.3625
   4 O4      -7.4251    -4.2251    17.1760 O.3      1  UNCH -0.3625
   5 C2     -10.7839    -4.2627    12.3635 C.2      1  UNCH  0.0550
   6 C3      -9.4483    -4.2377    12.0048 C.2      1  UNCH -0.1500
   7 C4      -7.3171    -4.2070    13.5283 C.2      1  UNCH  0.0825
   8 C5      -6.9723    -4.2070    14.8914 C.2      1  UNCH -0.1500
   9 C6      -7.9432    -4.2286    15.9057 C.2      1  UNCH  0.0825
  10 C7      -9.3034    -4.2511    15.5912 C.2      1  UNCH -0.1500
  11 C8      -9.6204    -4.2506    14.2349 C.2      1  UNCH  0.1400
  12 C9      -8.6888    -4.2297    13.2085 C.2      1  UNCH  0.0000
  13 C10    -12.0091    -4.2808    11.5893 C.2      1  UNCH  0.5940
  14 C11    -11.8531    -4.2714    10.0876 C.3      1  UNCH  0.0610
  15 C12     -5.0492    -4.1639    12.8076 C.3      1  UNCH  0.2800
  16 C13     -8.3579    -4.2463    18.2506 C.3      1  UNCH  0.2800
  17 H3      -9.0485    -4.2262    11.0004 H        1  UNCH  0.1500
  18 H5      -5.9316    -4.1901    15.2032 H        1  UNCH  0.1500
  19 H7     -10.0948    -4.2683    16.3273 H        1  UNCH  0.1500
  20 H111   -11.3021    -5.1578     9.7615 H        1  UNCH  0.0000
  21 H112   -11.3337    -3.3633     9.7695 H        1  UNCH  0.0000
  22 H121    -4.4869    -4.1498    11.8690 H        1  UNCH  0.0000
  23 H122    -4.7573    -5.0652    13.3566 H        1  UNCH  0.0000
  24 H131    -7.7899    -4.2405    19.1858 H        1  UNCH  0.0000
  25 H132    -8.9919    -3.3536    18.2403 H        1  UNCH  0.0000
  26 H114   -12.8410    -4.2867     9.6173 H        1  UNCH  0.0000
  27 H124    -4.7890    -3.2578    13.3646 H        1  UNCH  0.0000
  28 H134    -8.9601    -5.1607    18.2323 H        1  UNCH  0.0000
@BOND
   1    1    5 1 
   2    1   11 1 
   3    2   13 2 
   4    3    7 1 
   5    3   15 1 
   6    4    9 1 
   7    4   16 1 
   8    5    6 2 
   9    5   13 1 
  10    6   12 1 
  11    6   17 1 
  12    7    8 2 
  13    7   12 1 
  14    8    9 1 
  15    8   18 1 
  16    9   10 2 
  17   10   11 1 
  18   10   19 1 
  19   11   12 2 
  20   13   14 1 
  21   14   20 1 
  22   14   21 1 
  23   14   26 1 
  24   15   22 1 
  25   15   23 1 
  26   15   27 1 
  27   16   24 1 
  28   16   25 1 
  29   16   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A
@MOLECULE
CYANAM01
    5     4    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.6629    -3.9830    13.6271 N.3      1  UNCH -0.9660
   2 N2      -8.9020    -5.0696    15.8536 N.1      1  UNCH -0.5571
   3 C1      -8.7849    -4.5586    14.8239 C.1      1  UNCH  0.6831
   4 H1      -8.1204    -4.4494    12.8944 H        1  UNCH  0.4200
   5 H2      -9.4366    -3.4267    13.2521 H        1  UNCH  0.4200
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    5 1 
   4    2    3 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT CYANAMIDE (AT 108 DEG.K)
@MOLECULE
CYGUAN01
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1    -12.0016    -3.0646    10.1904 CL       1  CYGU -0.1770
   2 N1      -8.6693    -4.3083    14.8823 N.2      1  CYGU -0.6929
   3 C1      -7.5194    -3.4519    15.2508 C.3      1  CYGU  0.8586
   4 N2      -7.3223    -3.6251    16.6673 N.3      1  CYGU -0.8191
   5 C2      -7.5433    -4.8136    17.2470 C.2      1  CYGU  0.5500
   6 N3      -8.3272    -5.6984    16.7484 N.2      1  CYGU -0.6510
   7 C3      -8.9808    -5.3729    15.6214 C.2      1  CYGU  0.9098
   8 C4      -6.2583    -3.9069    14.5105 C.3      1  CYGU  0.0000
   9 C5      -7.7901    -1.9634    15.0015 C.3      1  CYGU  0.0000
  10 N4      -6.9157    -4.9744    18.4274 N.3      1  CYGU -0.8500
  11 N5      -9.9524    -6.2036    15.3108 N.3      1  CYGU -0.7544
  12 C6      -9.4273    -4.0092    13.7849 C.2      1  CYGU  0.3490
  13 C7      -8.9933    -4.3366    12.4949 C.2      1  CYGU -0.1500
  14 C8      -9.7889    -4.0421    11.3825 C.2      1  CYGU -0.1500
  15 C9     -11.0254    -3.4231    11.5563 C.2      1  CYGU  0.1770
  16 C10    -11.4754    -3.1011    12.8347 C.2      1  CYGU -0.1500
  17 C11    -10.6799    -3.3975    13.9453 C.2      1  CYGU -0.1500
  18 H1      -6.3182    -3.6904    13.4396 H        1  CYGU  0.0000
  19 H2      -6.0964    -4.9852    14.6211 H        1  CYGU  0.0000
  20 H3      -5.3675    -3.3990    14.8983 H        1  CYGU  0.0000
  21 H4      -7.9101    -1.7404    13.9360 H        1  CYGU  0.0000
  22 H5      -6.9629    -1.3457    15.3714 H        1  CYGU  0.0000
  23 H6      -8.6975    -1.6329    15.5203 H        1  CYGU  0.0000
  24 H7      -6.6208    -3.0300    17.0908 H        1  CYGU  0.4000
  25 H8      -5.9686    -4.6282    18.5182 H        1  CYGU  0.4000
  26 H9      -7.0039    -5.9094    18.8174 H        1  CYGU  0.4000
  27 H10    -10.0902    -6.9675    15.9583 H        1  CYGU  0.4500
  28 H11    -10.5309    -6.1176    14.4931 H        1  CYGU  0.4500
  29 H12     -8.0425    -4.8394    12.3364 H        1  CYGU  0.1500
  30 H13     -9.4420    -4.2993    10.3829 H        1  CYGU  0.1500
  31 H14    -12.4404    -2.6156    12.9704 H        1  CYGU  0.1500
  32 H15    -11.0383    -3.1319    14.9384 H        1  CYGU  0.1500
@BOND
   1    1   15 1 
   2    2   12 1 
   3    2    7 2 
   4    2    3 1 
   5    3    9 1 
   6    3    8 1 
   7    3    4 1 
   8    4   24 1 
   9    4    5 am
  10    5   10 am
  11    5    6 2 
  12    6    7 am
  13    7   11 am
  14    8   20 1 
  15    8   19 1 
  16    8   18 1 
  17    9   23 1 
  18    9   22 1 
  19    9   21 1 
  20   10   26 1 
  21   10   25 1 
  22   11   28 1 
  23   11   27 1 
  24   12   17 2 
  25   12   13 1 
  26   13   29 1 
  27   13   14 2 
  28   14   30 1 
  29   14   15 1 
  30   15   16 2 
  31   16   31 1 
  32   16   17 1 
  33   17   32 1 
@SUBSTRUCTURE
   1  CYGU    1
@COMMENT
COMMENT 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T
@MOLECULE
DABHAP
   34    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.0187    -7.6751    13.3460 C.2      1  DABH  0.1000
   2 C2      -6.7736    -7.1913    13.7626 C.2      1  DABH -0.1500
   3 C3      -6.6797    -6.2325    14.7745 C.2      1  DABH -0.1500
   4 C4      -7.8435    -5.7851    15.4011 C.2      1  DABH -0.0090
   5 C5      -9.0900    -6.3026    15.0422 C.2      1  DABH -0.1500
   6 C6      -9.1673    -7.2614    14.0293 C.2      1  DABH -0.1500
   7 N7      -8.0913    -8.7190    12.4181 N.3      1  DABH -0.9000
   8 S8      -7.7546    -4.5393    16.6739 S.3      1  DABH  1.4970
   9 O9      -6.4305    -3.9502    16.6171 O.3      1  DABH -0.6500
  10 O10     -8.2055    -5.1937    17.8862 O.3      1  DABH -0.6500
  11 N11     -8.8593    -3.4349    16.2477 N.2      1  DABH -0.6380
  12 C12     -8.7500    -2.6489    15.2239 C.2      1  DABH  0.4856
  13 C13     -7.6502    -2.5720    14.2239 C.2      1  DABH -0.1356
  14 C14     -7.7843    -1.6851    13.2210 C.2      1  DABH  0.2477
  15 N15     -8.8658    -0.8373    13.0531 N.2      1  DABH -0.6210
  16 C16     -9.8114    -0.9006    13.9441 C.2      1  DABH  0.4390
  17 N17     -9.7762    -1.7683    15.0007 N.3      1  DABH -0.5000
  18 O18     -6.7386    -1.6464    12.3046 O.3      1  DABH -0.3567
  19 C19     -6.8708    -0.6400    11.3062 C.3      1  DABH  0.2800
  20 C20    -11.0025     0.0091    13.8065 C.3      1  DABH  0.0610
  21 H2      -5.8617    -7.5610    13.2998 H        1  DABH  0.1500
  22 H3      -5.7029    -5.8580    15.0719 H        1  DABH  0.1500
  23 H5      -9.9931    -5.9846    15.5575 H        1  DABH  0.1500
  24 H6     -10.1350    -7.6887    13.7780 H        1  DABH  0.1500
  25 H7      -7.3126    -8.7513    11.7674 H        1  DABH  0.4000
  26 H71     -8.9885    -8.7990    11.9501 H        1  DABH  0.4000
  27 H13     -6.7702    -3.1917    14.2948 H        1  DABH  0.1500
  28 H17    -10.5310    -1.7774    15.6730 H        1  DABH  0.4000
  29 H19     -7.7529    -0.8180    10.6819 H        1  DABH  0.0000
  30 H191    -5.9884    -0.6904    10.6613 H        1  DABH  0.0000
  31 H192    -6.9025     0.3589    11.7544 H        1  DABH  0.0000
  32 H20    -10.8696     0.6966    12.9668 H        1  DABH  0.0000
  33 H201   -11.1285     0.5869    14.7265 H        1  DABH  0.0000
  34 H202   -11.8993    -0.5938    13.6383 H        1  DABH  0.0000
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2   21 1 
   6    3    4 2 
   7    3   22 1 
   8    4    5 1 
   9    4    8 1 
  10    5    6 2 
  11    5   23 1 
  12    6   24 1 
  13    7   25 1 
  14    7   26 1 
  15    8    9 1 
  16    8   10 1 
  17    8   11 1 
  18   11   12 2 
  19   12   13 1 
  20   12   17 am
  21   13   14 2 
  22   13   27 1 
  23   14   15 1 
  24   14   18 1 
  25   15   16 2 
  26   16   17 am
  27   16   20 1 
  28   17   28 1 
  29   18   19 1 
  30   19   29 1 
  31   19   30 1 
  32   19   31 1 
  33   20   32 1 
  34   20   33 1 
  35   20   34 1 
@SUBSTRUCTURE
   1  DABH    1
@COMMENT
COMMENT N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO
@MOLECULE
DABLIB
   20    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.6439    -3.8111    15.5442 C.3      1  UNCH -0.1950
   2 C2     -10.4429    -4.2337    14.3550 C.3      1  UNCH  0.1900
   3 C3      -8.8840    -4.8330    16.3097 C.3      1  UNCH  0.4634
   4 F1      -8.8840    -4.8064    17.6847 F        1  UNCH -0.2317
   5 F2      -8.8840    -6.1531    15.9240 F        1  UNCH -0.2317
   6 H1     -10.1575    -3.0599    16.1320 H        1  UNCH  0.1000
   7 H2     -11.1032    -3.4099    14.0575 H        1  UNCH  0.0000
   8 C1B     -8.1241    -3.8111    15.5442 C.3      1  UNCH -0.1950
   9 C1J     -9.6439    -4.6563    13.1658 C.3      1  UNCH -0.1950
  10 H2J    -11.1032    -5.0575    14.6525 H        1  UNCH  0.0000
  11 C2H     -7.3251    -4.2337    14.3550 C.3      1  UNCH  0.1900
  12 H1B     -7.6105    -3.0599    16.1320 H        1  UNCH  0.1000
  13 C1H     -8.1241    -4.6563    13.1658 C.3      1  UNCH -0.1950
  14 C3H     -8.8840    -3.6344    12.4003 C.3      1  UNCH  0.4634
  15 H1J    -10.1575    -5.4075    12.5780 H        1  UNCH  0.1000
  16 H2H     -6.6648    -5.0575    14.6525 H        1  UNCH  0.0000
  17 H2B     -6.6648    -3.4099    14.0575 H        1  UNCH  0.0000
  18 H1H     -7.6105    -5.4075    12.5780 H        1  UNCH  0.1000
  19 F1H     -8.8840    -3.6610    11.0253 F        1  UNCH -0.2317
  20 F2H     -8.8840    -2.3143    12.7860 F        1  UNCH -0.2317
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    6 1 
   4    1    8 1 
   5    2    7 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3    5 1 
  10    3    8 1 
  11    8   11 1 
  12    8   12 1 
  13    9   13 1 
  14    9   14 1 
  15    9   15 1 
  16   11   13 1 
  17   11   16 1 
  18   11   17 1 
  19   13   14 1 
  20   13   18 1 
  21   14   19 1 
  22   14   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S
@MOLECULE
DACSAB
   31    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 F1       4.0408    -2.1803     6.8379 F        1  DACL -0.3290
   2 O11      4.6238    -1.3311     4.5420 O.3      1  DACL -0.7000
   3 O1       3.2670    -3.5212     4.9114 O.3      1  DACL -0.5512
   4 P2       3.5566    -1.9957     5.3552 P        1  DACL  1.5681
   5 N3       2.0798    -1.2867     5.4513 N.3      1  DACL -0.8079
   6 C4       1.0743    -2.0431     6.1891 C.3      1  DACL  0.2700
   7 C5       0.9576    -3.4634     5.6237 C.3      1  DACL  0.0000
   8 C6       2.2868    -4.2061     5.6702 C.3      1  DACL  0.2800
   9 C7       2.0606     0.1671     5.6657 C.3      1  DACL  0.4135
  10 C8       0.7920     0.8182     5.0896 C.3      1  DACL  0.0000
  11 C9       2.3699     0.5904     7.0955 C.2      1  DACL -0.1435
  12 C10      1.3748     0.7184     8.0778 C.2      1  DACL -0.1500
  13 C11      1.7008     1.0978     9.3824 C.2      1  DACL -0.1500
  14 C12      3.0256     1.3525     9.7266 C.2      1  DACL -0.1500
  15 C13      4.0264     1.2281     8.7675 C.2      1  DACL -0.1500
  16 C14      3.7020     0.8503     7.4631 C.2      1  DACL -0.1500
  17 H31      2.6416    -4.3212     6.7001 H        1  DACL  0.0000
  18 H32      2.1697    -5.2074     5.2445 H        1  DACL  0.0000
  19 H41      1.3369    -2.1031     7.2517 H        1  DACL  0.0000
  20 H42      0.0842    -1.5832     6.1169 H        1  DACL  0.0000
  21 H51      0.2048    -4.0219     6.1911 H        1  DACL  0.0000
  22 H52      0.6109    -3.4043     4.5842 H        1  DACL  0.0000
  23 H7       2.8599     0.5889     5.0397 H        1  DACL  0.0000
  24 H81     -0.1233     0.5281     5.6134 H        1  DACL  0.0000
  25 H82      0.6687     0.5516     4.0336 H        1  DACL  0.0000
  26 H83      0.8644     1.9108     5.1461 H        1  DACL  0.0000
  27 H10      0.3320     0.5206     7.8446 H        1  DACL  0.1500
  28 H11      0.9188     1.1936    10.1314 H        1  DACL  0.1500
  29 H12      3.2786     1.6466    10.7417 H        1  DACL  0.1500
  30 H13      5.0624     1.4234     9.0326 H        1  DACL  0.1500
  31 H14      4.5043     0.7587     6.7318 H        1  DACL  0.1500
@BOND
   1    1    4 1 
   2    2    4 1 
   3    3    4 1 
   4    3    8 1 
   5    4    5 1 
   6    5    6 1 
   7    5    9 1 
   8    6    7 1 
   9    6   19 1 
  10    6   20 1 
  11    7    8 1 
  12    7   21 1 
  13    7   22 1 
  14    8   17 1 
  15    8   18 1 
  16    9   10 1 
  17    9   11 1 
  18    9   23 1 
  19   10   24 1 
  20   10   25 1 
  21   10   26 1 
  22   11   12 2 
  23   11   16 1 
  24   12   13 1 
  25   12   27 1 
  26   13   14 2 
  27   13   28 1 
  28   14   15 1 
  29   14   29 1 
  30   15   16 2 
  31   15   30 1 
  32   16   31 1 
@SUBSTRUCTURE
   1  DACL    1
@COMMENT
COMMENT 2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO
@MOLECULE
DACYIP
   35    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S9     -10.8981    -2.1527    14.3550 S.3      1  UNCH -0.6773
   2 P1      -9.3411    -3.3444    14.3550 P        1  UNCH  1.0072
   3 N7      -7.8483    -2.5926    14.3550 N.3      1  UNCH -0.8079
   4 C2      -9.3982    -4.7568    15.5540 C.3      1  UNCH -0.0310
   5 C3     -10.0212    -5.5847    14.3549 C.3      1  UNCH  0.0000
   6 C4     -10.3856    -4.6108    16.7207 C.3      1  UNCH  0.0000
   7 C5      -8.0576    -5.2422    16.1139 C.3      1  UNCH  0.0000
   8 C6      -9.7856    -7.0927    14.3549 C.3      1  UNCH  0.0000
   9 C8      -7.5106    -1.8009    15.5413 C.3      1  UNCH  0.2700
  10 H31    -11.1189    -5.4715    14.3549 H        1  UNCH  0.0000
  11 H41    -11.3956    -4.3633    16.3819 H        1  UNCH  0.0000
  12 H42    -10.4587    -5.5456    17.2876 H        1  UNCH  0.0000
  13 H43    -10.0580    -3.8225    17.4067 H        1  UNCH  0.0000
  14 H51     -7.2747    -5.3034    15.3602 H        1  UNCH  0.0000
  15 H52     -7.6957    -4.5702    16.8983 H        1  UNCH  0.0000
  16 H53     -8.1597    -6.2349    16.5660 H        1  UNCH  0.0000
  17 H61     -8.7207    -7.3424    14.3549 H        1  UNCH  0.0000
  18 H62    -10.2397    -7.5512    13.4704 H        1  UNCH  0.0000
  19 H81     -6.4429    -1.5565    15.5565 H        1  UNCH  0.0000
  20 H82     -7.7212    -2.3599    16.4564 H        1  UNCH  0.0000
  21 H83     -8.0845    -0.8690    15.5851 H        1  UNCH  0.0000
  22 C2G     -9.3982    -4.7568    13.1559 C.3      1  UNCH -0.0310
  23 C8G     -7.5106    -1.8008    13.1687 C.3      1  UNCH  0.2700
  24 H62G   -10.2397    -7.5513    15.2394 H        1  UNCH  0.0000
  25 C4G    -10.3856    -4.6107    11.9892 C.3      1  UNCH  0.0000
  26 C5G     -8.0576    -5.2421    12.5960 C.3      1  UNCH  0.0000
  27 H81G    -6.4429    -1.5564    13.1535 H        1  UNCH  0.0000
  28 H82G    -7.7212    -2.3598    12.2536 H        1  UNCH  0.0000
  29 H83G    -8.0845    -0.8690    13.1249 H        1  UNCH  0.0000
  30 H41G   -11.3956    -4.3632    12.3280 H        1  UNCH  0.0000
  31 H42G   -10.4587    -5.5455    11.4222 H        1  UNCH  0.0000
  32 H43G   -10.0580    -3.8224    11.3032 H        1  UNCH  0.0000
  33 H51G    -7.2747    -5.3034    13.3496 H        1  UNCH  0.0000
  34 H52G    -7.6957    -4.5701    11.8116 H        1  UNCH  0.0000
  35 H53G    -8.1597    -6.2348    12.1438 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    2   22 1 
   5    3    9 1 
   6    3   23 1 
   7    4    5 1 
   8    4    6 1 
   9    4    7 1 
  10    5    8 1 
  11    5   10 1 
  12    5   22 1 
  13    6   11 1 
  14    6   12 1 
  15    6   13 1 
  16    7   14 1 
  17    7   15 1 
  18    7   16 1 
  19    8   17 1 
  20    8   18 1 
  21    8   24 1 
  22    9   19 1 
  23    9   20 1 
  24    9   21 1 
  25   22   25 1 
  26   22   26 1 
  27   23   27 1 
  28   23   28 1 
  29   23   29 1 
  30   25   30 1 
  31   25   31 1 
  32   25   32 1 
  33   26   33 1 
  34   26   34 1 
  35   26   35 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN
@MOLECULE
DADDAN
   32    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O10     -6.8340    -3.2079    13.5407 O.3      1  UNCH -0.4300
   2 O11     -7.1703    -4.1614    11.4702 O.2      1  UNCH -0.5700
   3 O14     -7.2166    -5.5542    16.2646 O.2      1  UNCH -0.5700
   4 O15     -8.7818    -4.7209    14.8023 O.3      1  UNCH -0.4300
   5 N4     -10.9957    -2.3838    14.8349 N.3      1  UNCH -0.8100
   6 C1      -9.0176    -2.2015    13.5125 C.2      1  UNCH -0.2764
   7 C2     -10.0614    -2.1332    12.6785 C.2      1  UNCH -0.2882
   8 C3     -11.3532    -2.2394    13.4113 C.3      1  UNCH  0.4082
   9 C5     -11.4487    -3.6599    15.4034 C.3      1  UNCH  0.2700
  10 C6     -10.3881    -4.0020    16.4368 C.3      1  UNCH  0.0000
  11 C7      -9.1057    -3.6452    15.7043 C.3      1  UNCH  0.2800
  12 C8      -9.4992    -2.3721    14.9203 C.3      1  UNCH  0.4082
  13 C9      -7.5768    -2.0489    13.1515 C.3      1  UNCH  0.4182
  14 C11     -6.7648    -4.2103    12.6222 C.2      1  UNCH  0.6590
  15 C12     -6.1644    -5.4433    13.2534 C.3      1  UNCH  0.0610
  16 C13     -7.2367    -6.2628    13.9548 C.3      1  UNCH  0.0610
  17 C14     -7.7401    -5.5138    15.1613 C.2      1  UNCH  0.6590
  18 H2      -9.9976    -1.9937    11.6086 H        1  UNCH  0.1500
  19 H7      -8.2838    -3.4317    16.3970 H        1  UNCH  0.0000
  20 H8      -9.2282    -1.4887    15.5126 H        1  UNCH  0.0000
  21 H31    -11.9470    -3.0731    13.0208 H        1  UNCH  0.0000
  22 H32    -11.9334    -1.3203    13.2773 H        1  UNCH  0.0000
  23 H51    -12.4391    -3.5601    15.8575 H        1  UNCH  0.0000
  24 H52    -11.4927    -4.4619    14.6551 H        1  UNCH  0.0000
  25 H61    -10.5091    -3.3776    17.3300 H        1  UNCH  0.0000
  26 H62    -10.4369    -5.0560    16.7265 H        1  UNCH  0.0000
  27 H91     -7.4382    -1.8272    12.0864 H        1  UNCH  0.0000
  28 H92     -7.1570    -1.1987    13.7003 H        1  UNCH  0.0000
  29 H121    -5.6942    -6.0323    12.4580 H        1  UNCH  0.0000
  30 H122    -5.3628    -5.1434    13.9386 H        1  UNCH  0.0000
  31 H131    -8.0767    -6.4933    13.2894 H        1  UNCH  0.0000
  32 H132    -6.8299    -7.2207    14.2970 H        1  UNCH  0.0000
@BOND
   1    1   13 1 
   2    1   14 1 
   3    2   14 2 
   4    3   17 2 
   5    4   11 1 
   6    4   17 1 
   7    5    8 1 
   8    5    9 1 
   9    5   12 1 
  10    6    7 2 
  11    6   12 1 
  12    6   13 1 
  13    7    8 1 
  14    7   18 1 
  15    8   21 1 
  16    8   22 1 
  17    9   10 1 
  18    9   23 1 
  19    9   24 1 
  20   10   11 1 
  21   10   25 1 
  22   10   26 1 
  23   11   12 1 
  24   11   19 1 
  25   12   20 1 
  26   13   27 1 
  27   13   28 1 
  28   14   15 1 
  29   15   16 1 
  30   15   29 1 
  31   15   30 1 
  32   16   17 1 
  33   16   31 1 
  34   16   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU
@MOLECULE
DADLAV
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -11.2662    -4.8811    16.2773 O.2      1  DADG -0.5700
   2 O2      -8.3476    -5.5883    11.9040 O.2      1  DADG -0.5700
   3 N1      -8.9503    -4.6365    16.2933 N.3      1  DADG -0.5390
   4 N2     -10.9942    -4.9719    13.3328 N.3      1  DADG -0.9000
   5 C1     -10.1907    -4.7861    15.7157 C.2      1  DADG  0.6156
   6 C2      -9.9603    -4.8380    14.2292 C.2      1  DADG  0.1144
   7 C3      -8.6276    -4.7455    14.0839 C.2      1  DADG  0.0144
   8 C4      -7.9621    -4.6250    15.3581 C.2      1  DADG  0.1090
   9 C5      -8.0070    -4.7526    12.7429 C.2      1  DADG  0.4946
  10 C6      -6.9732    -3.7061    12.4229 C.3      1  DADG  0.0610
  11 C7      -6.6666    -4.5519    15.6637 C.2      1  DADG -0.3000
  12 H1      -8.8270    -4.5962    17.2942 H        1  DADG  0.3700
  13 H2     -10.6975    -5.4424    12.4755 H        1  DADG  0.4000
  14 H3     -11.8077    -5.4118    13.7646 H        1  DADG  0.4000
  15 H4      -6.3343    -4.4793    16.6950 H        1  DADG  0.1500
  16 H5      -5.8887    -4.5774    14.9090 H        1  DADG  0.1500
  17 H6      -7.0247    -2.8693    13.1246 H        1  DADG  0.0000
  18 H7      -7.1673    -3.3098    11.4219 H        1  DADG  0.0000
  19 H8      -5.9771    -4.1538    12.4548 H        1  DADG  0.0000
@BOND
   1    1    5 2 
   2    2    9 2 
   3    3    5 am
   4    3    8 1 
   5    3   12 1 
   6    4    6 1 
   7    4   13 1 
   8    4   14 1 
   9    5    6 1 
  10    6    7 2 
  11    7    8 1 
  12    7    9 1 
  13    8   11 2 
  14    9   10 1 
  15   10   17 1 
  16   10   18 1 
  17   10   19 1 
  18   11   15 1 
  19   11   16 1 
@SUBSTRUCTURE
   1  DADG    1
@COMMENT
COMMENT 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE
@MOLECULE
DADLEZ
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.8268    -2.8771    13.2158 O.3      1  DADL -0.2267
   2 C1      -8.1312    -2.5808    14.3505 C.2      1  DADL  0.5856
   3 C2      -8.2188    -3.6592    15.3571 C.2      1  DADL  0.1144
   4 C3      -9.0234    -4.5519    14.7907 C.2      1  DADL  0.0144
   5 C4      -9.4223    -4.1039    13.4961 C.2      1  DADL  0.0767
   6 N1      -7.5016    -1.4656    14.4726 N.2      1  DADL -0.8500
   7 N2      -7.5706    -3.5896    16.5649 N.3      1  DADL -0.9000
   8 C5      -9.3793    -5.8117    15.4725 C.2      1  DADL  0.4946
   9 O2      -9.7559    -5.7984    16.6453 O.2      1  DADL -0.5700
  10 C6     -10.2658    -4.6693    12.6281 C.2      1  DADL -0.3000
  11 C7      -9.2496    -7.1037    14.7104 C.3      1  DADL  0.0610
  12 H1      -8.6270    -6.9791    13.8204 H        1  DADL  0.0000
  13 H2      -8.7659    -7.8468    15.3511 H        1  DADL  0.0000
  14 H3     -10.2414    -7.4575    14.4189 H        1  DADL  0.0000
  15 H4      -8.0731    -4.0867    17.3019 H        1  DADL  0.4000
  16 H5      -7.3569    -2.6208    16.8101 H        1  DADL  0.4000
  17 H6     -10.7781    -5.6037    12.8245 H        1  DADL  0.1500
  18 H7     -10.4803    -4.1830    11.6805 H        1  DADL  0.1500
  19 H8      -7.6395    -0.9437    13.6002 H        1  DADL  0.4000
@BOND
   1    1    5 1 
   2    1    2 1 
   3    2    6 2 
   4    2    3 1 
   5    3    7 1 
   6    3    4 2 
   7    4    8 1 
   8    4    5 1 
   9    5   10 2 
  10    6   19 1 
  11    7   16 1 
  12    7   15 1 
  13    8   11 1 
  14    8    9 2 
  15   10   18 1 
  16   10   17 1 
  17   11   14 1 
  18   11   13 1 
  19   11   12 1 
@SUBSTRUCTURE
   1  DADL    1
@COMMENT
COMMENT 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN
@MOLECULE
DAFKIE
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.3452    -4.0013    14.3136 C.2      1  UNCH  0.1790
   2 C2      -8.2754    -3.1375    14.5654 C.2      1  UNCH -0.1500
   3 C3      -7.3271    -2.8707    13.5737 C.2      1  UNCH -0.1500
   4 C4      -7.4470    -3.4512    12.3053 C.2      1  UNCH -0.1435
   5 C5      -8.5161    -4.3186    12.0518 C.2      1  UNCH -0.1500
   6 C6      -9.4620    -4.5827    13.0462 C.2      1  UNCH -0.1500
   7 C7      -6.4118    -3.1931    11.2507 C.3      1  UNCH  0.1435
   8 C8     -11.6796    -4.6230    17.5657 C.3      1  UNCH  0.3001
   9 N1     -10.3068    -4.2366    15.3108 N.2      1  UNCH -0.1790
  10 N2     -10.1363    -5.3661    15.8108 N.2      1  UNCH -0.0620
  11 N3     -11.0512    -5.6616    16.7796 N.3      1  UNCH -0.6081
  12 H2      -8.1795    -2.6757    15.5443 H        1  UNCH  0.1500
  13 H3      -6.4967    -2.2053    13.7984 H        1  UNCH  0.1500
  14 H5      -8.6223    -4.7930    11.0789 H        1  UNCH  0.1500
  15 H6     -10.2951    -5.2493    12.8389 H        1  UNCH  0.1500
  16 H71     -5.9831    -2.1915    11.3611 H        1  UNCH  0.0000
  17 H72     -5.6085    -3.9324    11.3262 H        1  UNCH  0.0000
  18 H73     -6.8518    -3.2490    10.2495 H        1  UNCH  0.0000
  19 H81    -12.3420    -5.1039    18.2901 H        1  UNCH  0.0000
  20 H82    -10.9115    -4.0572    18.0992 H        1  UNCH  0.0000
  21 H83    -12.2731    -3.9686    16.9223 H        1  UNCH  0.0000
  22 H31    -10.7857    -6.5062    17.2759 H        1  UNCH  0.3700
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    9 1 
   4    2    3 1 
   5    2   12 1 
   6    3    4 2 
   7    3   13 1 
   8    4    5 1 
   9    4    7 1 
  10    5    6 2 
  11    5   14 1 
  12    6   15 1 
  13    7   16 1 
  14    7   17 1 
  15    7   18 1 
  16    8   11 1 
  17    8   19 1 
  18    8   20 1 
  19    8   21 1 
  20    9   10 2 
  21   10   11 1 
  22   11   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-METHYL-1-P-TOLYL-TRIAZENE
@MOLECULE
DAFPUV
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.0624    -5.7775    12.4290 O.3      1  DAFN  0.2418
   2 O2      -9.6793    -2.8057    15.2592 O.3      1  DAFN -0.5200
   3 O3      -9.9812    -2.3104    13.1371 O.2      1  DAFN -0.5200
   4 N1      -8.8129    -4.6018    12.4121 N.2      1  DAFN -0.4097
   5 N2      -7.6450    -6.0953    13.7187 N.2      1  DAFN -0.4097
   6 N3      -9.5446    -3.0314    14.0455 N.2      1  DAFN  0.9610
   7 N4      -7.9213    -5.0663    15.8336 N.3      1  DAFN -0.8830
   8 C1      -8.8324    -4.2193    13.6927 C.2      1  DAFN  0.3678
   9 C2      -8.1205    -5.1246    14.4998 C.2      1  DAFN  0.3718
  10 H1      -7.5545    -5.8844    16.3116 H        1  DAFN  0.4000
  11 H2      -8.4667    -4.4448    16.4296 H        1  DAFN  0.4000
@BOND
   1    1    4 1 
   2    1    5 1 
   3    2    6 1 
   4    3    6 2 
   5    4    8 2 
   6    5    9 2 
   7    6    8 am
   8    7    9 am
   9    7   10 1 
  10    7   11 1 
  11    8    9 1 
@SUBSTRUCTURE
   1  DAFN    1
@COMMENT
COMMENT 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C)
@MOLECULE
DAGTUA
   26    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.5926    -4.3934    15.8428 S.3      1  UNCH  1.3328
   2 S2      -7.7405    -6.1904    14.4217 S.3      1  UNCH  1.3328
   3 O1      -7.4152    -3.7047    13.8781 O.3      1  UNCH -0.1970
   4 O2      -6.3612    -6.3083    14.8582 O.3      1  UNCH -0.6500
   5 O3      -9.8604    -3.1117    13.7449 O.3      1  UNCH -0.1970
   6 O4     -11.9851    -4.3224    15.4391 O.3      1  UNCH -0.6500
   7 O5     -10.1346    -5.4191    16.7566 O.3      1  UNCH -0.6500
   8 O6      -8.7482    -7.1233    14.8811 O.3      1  UNCH -0.6500
   9 N1      -8.2599    -4.5431    14.7011 N.3      1  UNCH -0.2210
  10 N2      -9.6064    -4.3779    14.3976 N.3      1  UNCH -0.2210
  11 C1     -10.1714    -2.8268    16.5850 C.3      1  UNCH  0.1052
  12 C2      -7.7454    -6.2739    12.6397 C.3      1  UNCH  0.1052
  13 C3      -6.5286    -2.9939    14.7373 C.3      1  UNCH  0.2800
  14 C4     -10.6193    -3.3675    12.5668 C.3      1  UNCH  0.2800
  15 H1      -9.1013    -2.8021    16.7941 H        1  UNCH  0.0000
  16 H2     -10.4688    -2.0106    15.9256 H        1  UNCH  0.0000
  17 H3     -10.7249    -2.7493    17.5242 H        1  UNCH  0.0000
  18 H4      -8.7517    -6.0713    12.2712 H        1  UNCH  0.0000
  19 H5      -7.4551    -7.2892    12.3580 H        1  UNCH  0.0000
  20 H6      -7.0208    -5.5681    12.2320 H        1  UNCH  0.0000
  21 H7      -5.8544    -2.3994    14.1152 H        1  UNCH  0.0000
  22 H8      -7.0933    -2.3164    15.3844 H        1  UNCH  0.0000
  23 H9      -5.9299    -3.6810    15.3420 H        1  UNCH  0.0000
  24 H10    -10.8574    -2.4083    12.0995 H        1  UNCH  0.0000
  25 H11    -10.0313    -3.9618    11.8614 H        1  UNCH  0.0000
  26 H12    -11.5551    -3.8814    12.8042 H        1  UNCH  0.0000
@BOND
   1    1    6 1 
   2    1    7 1 
   3    1   10 1 
   4    1   11 1 
   5    2    4 1 
   6    2    8 1 
   7    2    9 1 
   8    2   12 1 
   9    3    9 1 
  10    3   13 1 
  11    5   10 1 
  12    5   14 1 
  13    9   10 1 
  14   11   15 1 
  15   11   16 1 
  16   11   17 1 
  17   12   18 1 
  18   12   19 1 
  19   12   20 1 
  20   13   21 1 
  21   13   22 1 
  22   13   23 1 
  23   14   24 1 
  24   14   25 1 
  25   14   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C)
@MOLECULE
DAHBAP
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.5862    -5.5171    15.9336 O.3      1  UNCH -0.4355
   2 O2      -6.0296    -6.0351    15.1909 O.2      1  UNCH -0.5700
   3 O3     -10.1509    -2.2350    15.4694 O.2      1  UNCH -0.5700
   4 N1      -7.9138    -4.7385    14.9675 N.3      1  UNCH -0.1335
   5 N2     -10.9897    -4.1224    14.4391 N.3      1  UNCH -0.6602
   6 C6      -8.5661    -3.6403    14.4631 C.2      1  UNCH  0.1234
   7 C5      -7.9245    -2.8237    13.6094 C.2      1  UNCH -0.1500
   8 C4      -6.5633    -3.1194    13.2161 C.2      1  UNCH -0.1500
   9 C3      -5.9176    -4.1847    13.7145 C.2      1  UNCH -0.1356
  10 C2      -6.6083    -5.0762    14.6864 C.2      1  UNCH  0.6156
  11 C7      -9.9607    -3.2838    14.8514 C.2      1  UNCH  0.6156
  12 C8     -12.3270    -3.8800    14.9520 C.3      1  UNCH  0.3001
  13 C9     -10.8069    -5.3614    13.6968 C.3      1  UNCH  0.3001
  14 H3      -8.4003    -1.9325    13.2101 H        1  UNCH  0.1500
  15 H4      -6.0767    -2.4495    12.5136 H        1  UNCH  0.1500
  16 H5      -4.8976    -4.4355    13.4547 H        1  UNCH  0.1500
  17 H1      -7.8651    -6.1000    16.2518 H        1  UNCH  0.4000
  18 H81    -12.5762    -4.6719    15.6647 H        1  UNCH  0.0000
  19 H82    -12.4095    -2.9143    15.4572 H        1  UNCH  0.0000
  20 H83    -13.0366    -3.9018    14.1196 H        1  UNCH  0.0000
  21 H91     -9.8679    -5.3745    13.1405 H        1  UNCH  0.0000
  22 H92    -10.8270    -6.1985    14.4004 H        1  UNCH  0.0000
  23 H93    -11.6264    -5.4720    12.9801 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1   17 1 
   3    2   10 2 
   4    3   11 2 
   5    4    6 1 
   6    4   10 am
   7    5   11 am
   8    5   12 1 
   9    5   13 1 
  10    6    7 2 
  11    6   11 1 
  12    7    8 1 
  13    7   14 1 
  14    8    9 2 
  15    8   15 1 
  16    9   10 1 
  17    9   16 1 
  18   12   18 1 
  19   12   19 1 
  20   12   20 1 
  21   13   21 1 
  22   13   22 1 
  23   13   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE
@MOLECULE
DAHNAB
   26    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1     -8.2809    -2.4716    15.7576 SI       1  UNCH  0.6116
   2 CL1    -10.0801    -1.4752    15.8191 CL       1  UNCH -0.3701
   3 C1      -6.9370    -1.2158    15.4848 C.3      1  UNCH -0.0805
   4 C2      -8.3450    -3.6880    14.3082 C.3      1  UNCH -0.0805
   5 C3      -8.0517    -3.3637    17.3705 C.3      1  UNCH -0.0805
   6 H11     -6.9111    -0.4836    16.2977 H        1  UNCH  0.0000
   7 H12     -7.0896    -0.6731    14.5468 H        1  UNCH  0.0000
   8 H13     -5.9562    -1.6989    15.4370 H        1  UNCH  0.0000
   9 H21     -7.3538    -4.1512    14.2299 H        1  UNCH  0.0000
  10 H22     -8.4876    -3.1024    13.3915 H        1  UNCH  0.0000
  11 H31     -8.8743    -4.0599    17.5599 H        1  UNCH  0.0000
  12 H32     -7.1202    -3.9380    17.3696 H        1  UNCH  0.0000
  13 H33     -8.0098    -2.6593    18.2070 H        1  UNCH  0.0000
  14 C2A     -9.4230    -4.7793    14.4018 C.3      1  UNCH -0.0805
  15 SI1A    -9.4872    -5.9957    12.9524 SI       1  UNCH  0.6116
  16 H21A   -10.4142    -4.3161    14.4801 H        1  UNCH  0.0000
  17 H22A    -9.2805    -5.3649    15.3184 H        1  UNCH  0.0000
  18 CL1A    -7.6879    -6.9921    12.8908 CL       1  UNCH -0.3701
  19 C1A    -10.8311    -7.2516    13.2252 C.3      1  UNCH -0.0805
  20 C3A     -9.7164    -5.1036    11.3395 C.3      1  UNCH -0.0805
  21 H11A   -10.8569    -7.9837    12.4123 H        1  UNCH  0.0000
  22 H12A   -10.6785    -7.7942    14.1632 H        1  UNCH  0.0000
  23 H13A   -11.8118    -6.7684    13.2730 H        1  UNCH  0.0000
  24 H31A    -8.8937    -4.4074    11.1501 H        1  UNCH  0.0000
  25 H32A   -10.6478    -4.5293    11.3404 H        1  UNCH  0.0000
  26 H33A    -9.7582    -5.8080    10.5030 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    3    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    4   10 1 
  10    4   14 1 
  11    5   11 1 
  12    5   12 1 
  13    5   13 1 
  14   14   15 1 
  15   14   16 1 
  16   14   17 1 
  17   15   18 1 
  18   15   19 1 
  19   15   20 1 
  20   19   21 1 
  21   19   22 1 
  22   19   23 1 
  23   20   24 1 
  24   20   25 1 
  25   20   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K)
@MOLECULE
DAJXER
   31    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.2518    -4.1911    15.5587 N.3      1  UNCH -0.5851
   2 C2     -10.1230    -3.1483    15.7953 C.2      1  UNCH  0.6900
   3 O1     -10.9745    -3.1704    16.6829 O.2      1  UNCH -0.5700
   4 N3     -10.0181    -2.0506    14.9919 N.3      1  UNCH -0.4900
   5 C4      -9.3495    -1.9141    13.7980 C.2      1  UNCH  0.5770
   6 O2      -9.5032    -0.8755    13.1464 O.2      1  UNCH -0.5700
   7 C5      -8.4111    -3.0801    13.4019 C.3      1  UNCH  0.0530
   8 C6      -8.2806    -4.2268    14.4361 C.3      1  UNCH  0.2250
   9 C7      -7.0267    -2.5514    12.9905 C.3      1  UNCH  0.0000
  10 N11     -9.7876    -6.0136    13.4396 N.3      1  UNCH -0.6641
  11 C21    -10.7630    -5.2509    12.8702 C.2      1  UNCH  0.4400
  12 N31    -10.4210    -4.1586    12.2623 N.2      1  UNCH -0.7370
  13 C41     -8.9483    -4.0968    12.3632 C.3      1  UNCH  0.2870
  14 C51     -8.5659    -5.2649    13.3167 C.3      1  UNCH  0.2450
  15 C8      -9.3781    -5.4015    16.3669 C.3      1  UNCH  0.3001
  16 C9     -10.4230    -6.3613    15.8029 C.3      1  UNCH  0.0000
  17 C10     -9.9926    -6.9934    14.4817 C.3      1  UNCH  0.3691
  18 H3     -10.6868    -1.3200    15.1844 H        1  UNCH  0.3700
  19 H6      -7.2678    -4.3294    14.8489 H        1  UNCH  0.0000
  20 H21    -11.8013    -5.5998    12.9892 H        1  UNCH  0.0600
  21 H41     -8.4604    -4.1073    11.3835 H        1  UNCH  0.0000
  22 H51     -7.7114    -5.8704    13.0014 H        1  UNCH  0.0000
  23 H71     -6.3418    -3.3649    12.7257 H        1  UNCH  0.0000
  24 H72     -7.1058    -1.8893    12.1212 H        1  UNCH  0.0000
  25 H73     -6.5708    -1.9835    13.8090 H        1  UNCH  0.0000
  26 H81     -8.3964    -5.8850    16.4317 H        1  UNCH  0.0000
  27 H82     -9.6623    -5.1183    17.3871 H        1  UNCH  0.0000
  28 H91    -11.3820    -5.8445    15.6765 H        1  UNCH  0.0000
  29 H92    -10.5881    -7.1647    16.5306 H        1  UNCH  0.0000
  30 H101    -9.0741    -7.5749    14.6264 H        1  UNCH  0.0000
  31 H102   -10.7616    -7.7050    14.1586 H        1  UNCH  0.0000
@BOND
   1    1    2 am
   2    1    8 1 
   3    1   15 1 
   4    2    3 2 
   5    2    4 am
   6    4    5 am
   7    4   18 1 
   8    5    6 2 
   9    5    7 1 
  10    7    8 1 
  11    7    9 1 
  12    7   13 1 
  13    8   14 1 
  14    8   19 1 
  15    9   23 1 
  16    9   24 1 
  17    9   25 1 
  18   10   11 am
  19   10   14 1 
  20   10   17 1 
  21   11   12 2 
  22   11   20 1 
  23   12   13 1 
  24   13   14 1 
  25   13   21 1 
  26   14   22 1 
  27   15   16 1 
  28   15   26 1 
  29   15   27 1 
  30   16   17 1 
  31   16   28 1 
  32   16   29 1 
  33   17   30 1 
  34   17   31 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14
@MOLECULE
DAKBAS
   34    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.1960    -5.8941    17.9483 S.3      1  DAKB -0.9500
   2 O1      -6.1623    -5.5560    12.4075 O.2      1  DAKB -0.5700
   3 O2      -9.6196    -5.9309    10.8941 O.3      1  DAKB -0.5200
   4 O3     -11.4226    -4.7311    10.5300 O.2      1  DAKB -0.5200
   5 N1      -8.0640    -6.0176    16.3637 N.3      1  DAKB -0.6000
   6 N2     -12.5819    -5.2907    14.7649 N.1      1  DAKB -0.5571
   7 N3     -10.3304    -4.9336    11.0789 N.2      1  DAKB  0.9070
   8 C1      -9.4375    -5.8230    16.3700 C.2      1  DAKB  0.0500
   9 C2      -7.2655    -6.2304    15.2623 C.2      1  DAKB -0.0382
  10 C3      -7.7976    -6.0445    14.0387 C.2      1  DAKB -0.1238
  11 C4      -9.2346    -5.5762    13.8664 C.3      1  DAKB  0.4199
  12 C5     -10.0466    -5.6138    15.1718 C.2      1  DAKB -0.0732
  13 C6     -11.4608    -5.4406    15.0358 C.1      1  DAKB  0.4921
  14 C7      -5.8588    -6.6798    15.5443 C.3      1  DAKB  0.1382
  15 C8      -9.2824    -4.1768    13.2313 C.2      1  DAKB -0.1435
  16 C9      -8.7860    -3.0832    13.9756 C.2      1  DAKB -0.1500
  17 C10     -8.8305    -1.7771    13.4795 C.2      1  DAKB -0.1500
  18 C11     -9.3726    -1.5217    12.2242 C.2      1  DAKB -0.1500
  19 C12     -9.8670    -2.5753    11.4596 C.2      1  DAKB -0.1500
  20 C13     -9.8169    -3.8899    11.9594 C.2      1  DAKB  0.1330
  21 C14     -7.0100    -6.3453    12.8205 C.2      1  DAKB  0.4946
  22 C15     -7.2564    -7.6702    12.1493 C.3      1  DAKB  0.0610
  23 H1      -7.7316    -6.2634    17.2932 H        1  DAKB  0.4000
  24 H4      -9.7248    -6.3112    13.2189 H        1  DAKB  0.0000
  25 H17     -5.8699    -7.6077    16.1264 H        1  DAKB  0.0000
  26 H27     -5.2723    -6.8690    14.6415 H        1  DAKB  0.0000
  27 H37     -5.3310    -5.9165    16.1261 H        1  DAKB  0.0000
  28 H9      -8.3674    -3.2455    14.9712 H        1  DAKB  0.1500
  29 H10     -8.4461    -0.9610    14.0870 H        1  DAKB  0.1500
  30 H11     -9.4112    -0.5040    11.8453 H        1  DAKB  0.1500
  31 H12    -10.2884    -2.3682    10.4781 H        1  DAKB  0.1500
  32 H115    -7.3306    -7.5211    11.0691 H        1  DAKB  0.0000
  33 H215    -8.1868    -8.1252    12.4996 H        1  DAKB  0.0000
  34 H315    -6.4260    -8.3447    12.3739 H        1  DAKB  0.0000
@BOND
   1    1    8 1 
   2    2   21 2 
   3    3    7 1 
   4    4    7 2 
   5    5   23 1 
   6    5    9 1 
   7    5    8 1 
   8    6   13 3 
   9    7   20 1 
  10    8   12 2 
  11    9   14 1 
  12    9   10 2 
  13   10   21 1 
  14   10   11 1 
  15   11   24 1 
  16   11   15 1 
  17   11   12 1 
  18   12   13 1 
  19   14   27 1 
  20   14   26 1 
  21   14   25 1 
  22   15   20 1 
  23   15   16 2 
  24   16   28 1 
  25   16   17 1 
  26   17   29 1 
  27   17   18 2 
  28   18   30 1 
  29   18   19 1 
  30   19   31 1 
  31   19   20 2 
  32   21   22 1 
  33   22   34 1 
  34   22   33 1 
  35   22   32 1 
@SUBSTRUCTURE
   1  DAKB    1
@COMMENT
COMMENT MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT
@MOLECULE
DAKCEX
   20    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.3811    -7.3120    15.4451 N.2      1  DAKC -0.3381
   2 N2     -10.3049    -7.4724    16.4469 N.2      1  DAKC  0.0000
   3 N3     -10.8482    -6.3151    16.7849 N.2      1  DAKC -0.4180
   4 N4     -10.2683    -5.4089    15.9943 N.3      1  DAKC  0.7716
   5 N5     -10.5750    -4.0910    16.0517 N.2      1  DAKC -0.6520
   6 C6      -9.9114    -3.3561    15.2077 C.2      1  DAKC  0.5748
   7 C7      -8.8846    -3.8819    14.2355 C.2      1  DAKC  0.0862
   8 C8      -8.6088    -5.2593    14.2225 C.2      1  DAKC  0.0000
   9 C9      -9.3418    -6.0184    15.1442 C.2      1  DAKC  0.1865
  10 C10     -8.1993    -3.0458    13.3484 C.2      1  DAKC -0.1500
  11 C11     -7.2561    -3.5875    12.4671 C.2      1  DAKC -0.1500
  12 C12     -6.9899    -4.9606    12.4633 C.2      1  DAKC -0.1500
  13 C13     -7.6635    -5.8083    13.3405 C.2      1  DAKC -0.1500
  14 N14    -10.1204    -2.0003    15.1550 N.2      1  DAKC -0.5289
  15 N15    -10.9678    -1.5696    15.9578 N.1      1  DAKC  0.6879
  16 N16    -11.7368    -1.1319    16.6772 N.2      1  DAKC -0.3700
  17 H1      -7.4569    -6.8767    13.3381 H        1  DAKC  0.1500
  18 H2      -6.2541    -5.3681    11.7728 H        1  DAKC  0.1500
  19 H3      -6.7240    -2.9344    11.7776 H        1  DAKC  0.1500
  20 H4      -8.3845    -1.9743    13.3277 H        1  DAKC  0.1500
@BOND
   1    1    9 2 
   2    1    2 1 
   3    2    3 2 
   4    3    4 1 
   5    4    9 am
   6    4    5 1 
   7    5    6 2 
   8    6   14 am
   9    6    7 1 
  10    7   10 2 
  11    7    8 1 
  12    8   13 2 
  13    8    9 1 
  14   10   20 1 
  15   10   11 1 
  16   11   19 1 
  17   11   12 2 
  18   12   18 1 
  19   12   13 1 
  20   13   17 1 
  21   14   15 2 
  22   15   16 2 
@SUBSTRUCTURE
   1  DAKC    1
@COMMENT
COMMENT 6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE
@MOLECULE
DAKDOI
   36    39    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.5755    -3.3626     7.8833 C.2      1  UNCH  0.5438
   2 C2       1.4935    -2.0943     7.1141 C.2      1  UNCH  0.0862
   3 C3       1.5707    -0.8702     7.7895 C.2      1  UNCH -0.1500
   4 C4       1.4914     0.3264     7.0746 C.2      1  UNCH -0.1500
   5 C5       1.3309     0.2961     5.6903 C.2      1  UNCH  0.1770
   6 C6       1.2460    -0.9202     5.0102 C.2      1  UNCH -0.1500
   7 C7       1.3282    -2.1300     5.7190 C.2      1  UNCH -0.1435
   8 C8       1.2084    -3.4646     5.0021 C.3      1  UNCH  0.5126
   9 C9      -0.2631    -3.8650     4.8699 C.3      1  UNCH  0.0610
  10 C10     -0.4152    -5.0943     4.0304 C.2      1  UNCH  0.6590
  11 C11      3.3043    -4.7455     5.4082 C.2      1  UNCH  0.1000
  12 C12      3.6432    -4.9877     4.0655 C.2      1  UNCH -0.1500
  13 C13      4.9551    -5.2592     3.6486 C.2      1  UNCH -0.1500
  14 C14      5.9498    -5.3002     4.6283 C.2      1  UNCH  0.0400
  15 C15      5.6730    -5.0899     5.9791 C.2      1  UNCH  0.2272
  16 C16      4.3396    -4.8215     6.3616 C.2      1  UNCH -0.1500
  17 CL1      1.2294     1.7703     4.8097 CL       1  UNCH -0.1770
  18 N1       1.6831    -4.5236     7.1463 N.3      1  UNCH -0.4100
  19 N2       1.9560    -4.4954     5.7663 N.3      1  UNCH -0.4891
  20 N3       6.7760    -5.1714     6.8225 N.2      1  UNCH -0.2272
  21 N4       7.8878    -5.4366     6.1587 N.2      1  UNCH -0.2207
  22 O1       1.5383    -3.3704     9.1079 O.2      1  UNCH -0.5700
  23 O2      -1.0113    -6.1113     4.3418 O.2      1  UNCH -0.5700
  24 O3       0.1100    -4.9681     2.7961 O.3      1  UNCH -0.6500
  25 S1       7.6421    -5.5973     4.5142 S.3      1  UNCH  0.1807
  26 H3       1.6949    -0.8473     8.8708 H        1  UNCH  0.1500
  27 H4       1.5550     1.2743     7.6031 H        1  UNCH  0.1500
  28 H6       1.1161    -0.9232     3.9300 H        1  UNCH  0.1500
  29 H8       1.6350    -3.3357     4.0008 H        1  UNCH  0.0000
  30 H91     -0.8568    -3.0691     4.4039 H        1  UNCH  0.0000
  31 H92     -0.7169    -4.0635     5.8486 H        1  UNCH  0.0000
  32 H12      2.8687    -4.9997     3.3005 H        1  UNCH  0.1500
  33 H13      5.1827    -5.4426     2.6033 H        1  UNCH  0.1500
  34 H16      4.1555    -4.6570     7.4182 H        1  UNCH  0.1500
  35 H10      1.7865    -5.4130     7.6261 H        1  UNCH  0.3700
  36 H30     -0.1235    -5.8185     2.3623 H        1  UNCH  0.5000
@BOND
   1    1    2 1 
   2    1   18 am
   3    1   22 2 
   4    2    3 2 
   5    2    7 1 
   6    3    4 1 
   7    3   26 1 
   8    4    5 2 
   9    4   27 1 
  10    5    6 1 
  11    5   17 1 
  12    6    7 2 
  13    6   28 1 
  14    7    8 1 
  15    8    9 1 
  16    8   19 1 
  17    8   29 1 
  18    9   10 1 
  19    9   30 1 
  20    9   31 1 
  21   10   23 2 
  22   10   24 1 
  23   11   12 1 
  24   11   16 2 
  25   11   19 1 
  26   12   13 2 
  27   12   32 1 
  28   13   14 1 
  29   13   33 1 
  30   14   15 2 
  31   14   25 1 
  32   15   16 1 
  33   15   20 1 
  34   16   34 1 
  35   18   19 1 
  36   18   35 1 
  37   20   21 2 
  38   21   25 1 
  39   24   36 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA
@MOLECULE
DANCUQ
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1     -8.8840    -4.2348    14.3549 SI       1  DAKF  1.3200
   2 S1     -10.0352    -5.5738    13.1975 S.3      1  DAKF -0.5600
   3 S2     -10.0447    -2.8958    15.5029 S.3      1  DAKF -0.5600
   4 C1      -9.0994    -7.0892    13.6193 C.3      1  DAKF  0.2300
   5 C2      -9.1055    -1.3805    15.0888 C.3      1  DAKF  0.2300
   6 H11     -8.2259    -7.1603    12.9606 H        1  DAKF  0.0000
   7 H12     -9.7340    -7.9574    13.4148 H        1  DAKF  0.0000
   8 H21     -8.2374    -1.3094    15.7547 H        1  DAKF  0.0000
   9 H22     -9.7418    -0.5122    15.2881 H        1  DAKF  0.0000
  10 S1B     -7.7327    -5.5738    15.5124 S.3      1  DAKF -0.5600
  11 S2B     -7.7232    -2.8958    13.2070 S.3      1  DAKF -0.5600
  12 C1B     -8.6685    -7.0892    15.0906 C.3      1  DAKF  0.2300
  13 C2B     -8.6625    -1.3805    13.6211 C.3      1  DAKF  0.2300
  14 H11B    -9.5420    -7.1603    15.7493 H        1  DAKF  0.0000
  15 H12B    -8.0339    -7.9574    15.2951 H        1  DAKF  0.0000
  16 H21B    -9.5306    -1.3094    12.9552 H        1  DAKF  0.0000
  17 H22B    -8.0262    -0.5122    13.4218 H        1  DAKF  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1   10 1 
   4    1   11 1 
   5    2    4 1 
   6    3    5 1 
   7    4    6 1 
   8    4    7 1 
   9    4   12 1 
  10    5    8 1 
  11    5    9 1 
  12    5   13 1 
  13   10   12 1 
  14   11   13 1 
  15   12   14 1 
  16   12   15 1 
  17   13   16 1 
  18   13   17 1 
@SUBSTRUCTURE
   1  DAKF    1
@COMMENT
COMMENT SPIRO-BIS(ETHYLENEDITHIA)-SILANE
@MOLECULE
DAPSUO03
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -6.4937    -5.8959    13.5977 S.3      1  DAPS  1.3180
   2 O1      -6.3968    -6.0765    12.1601 O.3      1  DAPS -0.6500
   3 O2      -5.4231    -6.3498    14.4673 O.3      1  DAPS -0.6500
   4 N1     -11.5048    -8.6609    15.2981 N.3      1  DAPS -0.9000
   5 N2      -7.1422    -0.0547    14.6504 N.3      1  DAPS -0.9000
   6 C1      -7.9949    -6.6897    14.1248 C.2      1  DAPS -0.0090
   7 C2      -8.0469    -7.3317    15.3627 C.2      1  DAPS -0.1500
   8 C3      -9.2299    -7.9613    15.7591 C.2      1  DAPS -0.1500
   9 C4     -10.3680    -7.9267    14.9464 C.2      1  DAPS  0.1000
  10 C5     -10.2738    -7.3411    13.6795 C.2      1  DAPS -0.1500
  11 C6      -9.0980    -6.7075    13.2693 C.2      1  DAPS -0.1500
  12 C7      -6.7237    -4.1611    13.9127 C.2      1  DAPS -0.0090
  13 C8      -6.5048    -3.6628    15.1982 C.2      1  DAPS -0.1500
  14 C9      -6.6749    -2.2976    15.4427 C.2      1  DAPS -0.1500
  15 C10     -7.0926    -1.4338    14.4249 C.2      1  DAPS  0.1000
  16 C11     -7.2365    -1.9395    13.1286 C.2      1  DAPS -0.1500
  17 C12     -7.0702    -3.3025    12.8686 C.2      1  DAPS -0.1500
  18 H1      -7.1770    -7.3662    16.0145 H        1  DAPS  0.1500
  19 H2      -9.2545    -8.4876    16.7103 H        1  DAPS  0.1500
  20 H3     -11.1186    -7.3804    12.9962 H        1  DAPS  0.1500
  21 H4      -9.0480    -6.2546    12.2819 H        1  DAPS  0.1500
  22 H5      -6.1838    -4.3173    16.0052 H        1  DAPS  0.1500
  23 H6      -6.4711    -1.9099    16.4379 H        1  DAPS  0.1500
  24 H7      -7.4747    -1.2705    12.3052 H        1  DAPS  0.1500
  25 H8      -7.1939    -3.6735    11.8538 H        1  DAPS  0.1500
  26 H9     -12.3577    -8.3538    14.8413 H        1  DAPS  0.4000
  27 H10    -11.6258    -8.7891    16.2978 H        1  DAPS  0.4000
  28 H11     -7.7231     0.4549    13.9921 H        1  DAPS  0.4000
  29 H12     -7.3306     0.2041    15.6137 H        1  DAPS  0.4000
@BOND
   1    1   12 1 
   2    1    6 1 
   3    1    3 1 
   4    1    2 1 
   5    4   27 1 
   6    4   26 1 
   7    4    9 1 
   8    5   29 1 
   9    5   28 1 
  10    5   15 1 
  11    6   11 2 
  12    6    7 1 
  13    7   18 1 
  14    7    8 2 
  15    8   19 1 
  16    8    9 1 
  17    9   10 2 
  18   10   20 1 
  19   10   11 1 
  20   11   21 1 
  21   12   17 1 
  22   12   13 2 
  23   13   22 1 
  24   13   14 1 
  25   14   23 1 
  26   14   15 2 
  27   15   16 1 
  28   16   24 1 
  29   16   17 2 
  30   17   25 1 
@SUBSTRUCTURE
   1  DAPS    1
@COMMENT
COMMENT 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON
@MOLECULE
DARDEF
   30    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.1098    -4.6583    11.2672 C.3      1  UNCH  0.2300
   2 S2      -6.7188    -5.4855    12.0949 S.3      1  UNCH -0.3710
   3 C3      -7.1990    -4.9024    13.6918 C.2      1  UNCH  0.6410
   4 N4      -8.2502    -4.0319    13.5837 N.3      1  UNCH -0.7882
   5 C5      -8.4452    -2.9713    14.5675 C.3      1  UNCH  0.7801
   6 S6      -8.0837    -1.4003    13.6524 S.3      1  UNCH -0.4600
   7 C7      -7.9013    -2.2268    12.0476 C.3      1  UNCH  0.2300
   8 C8      -8.5832    -3.5810    12.2355 C.3      1  UNCH  0.3691
   9 N9      -6.6315    -5.2268    14.7971 N.2      1  UNCH -0.6960
  10 C10     -5.5171    -6.1606    14.7952 C.3      1  UNCH  0.2460
  11 C11     -9.8297    -2.8897    15.1753 C.2      1  UNCH  0.0462
  12 C12    -10.1899    -2.8832    16.5147 C.2      1  UNCH -0.3316
  13 N13    -11.5598    -2.8098    16.5170 N.3      1  UNCH  0.0332
  14 C14    -11.9805    -2.7820    15.2196 C.2      1  UNCH  0.0365
  15 N15    -10.9708    -2.8319    14.3844 N.2      1  UNCH -0.5653
  16 C16     -9.3810    -2.9454    17.7527 C.3      1  UNCH  0.1800
  17 H11     -8.8957    -5.4063    11.1188 H        1  UNCH  0.0000
  18 H12     -7.8189    -4.2597    10.2913 H        1  UNCH  0.0000
  19 H5      -7.7079    -3.0275    15.3757 H        1  UNCH  0.0000
  20 H71     -6.8326    -2.3246    11.8315 H        1  UNCH  0.0000
  21 H72     -8.3657    -1.6436    11.2474 H        1  UNCH  0.0000
  22 H8      -9.6683    -3.4583    12.1250 H        1  UNCH  0.0000
  23 H101    -5.1872    -6.3165    15.8275 H        1  UNCH  0.0000
  24 H102    -4.6587    -5.7677    14.2406 H        1  UNCH  0.0000
  25 H103    -5.8066    -7.1401    14.4007 H        1  UNCH  0.0000
  26 H13    -12.1584    -2.7868    17.3310 H        1  UNCH  0.2700
  27 H14    -13.0263    -2.7271    14.9487 H        1  UNCH  0.1500
  28 H161    -8.7884    -3.8656    17.7748 H        1  UNCH  0.0000
  29 H162   -10.0109    -2.9269    18.6478 H        1  UNCH  0.0000
  30 H163    -8.6958    -2.0933    17.8033 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    8 1 
   3    1   17 1 
   4    1   18 1 
   5    2    3 1 
   6    3    4 am
   7    3    9 2 
   8    4    5 1 
   9    4    8 1 
  10    5    6 1 
  11    5   11 1 
  12    5   19 1 
  13    6    7 1 
  14    7    8 1 
  15    7   20 1 
  16    7   21 1 
  17    8   22 1 
  18    9   10 1 
  19   10   23 1 
  20   10   24 1 
  21   10   25 1 
  22   11   12 2 
  23   11   15 1 
  24   12   13 1 
  25   12   16 1 
  26   13   14 am
  27   13   26 1 
  28   14   15 2 
  29   14   27 1 
  30   16   28 1 
  31   16   29 1 
  32   16   30 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5
@MOLECULE
DARPOB10
   39    38    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -9.4504    -5.4197    14.6546 P        1  A1 -0.5964
   2 SI1     -8.8638    -5.3234    16.8195 SI       1  A1  0.5905
   3 N1      -8.6473    -2.7936    14.7961 N.3      1  A1 -0.7882
   4 N2      -9.3323    -3.5617    12.7124 N.3      1  A1 -0.7882
   5 C1      -9.0877    -7.0717    17.5057 C.3      1  A1 -0.0805
   6 C2      -7.0687    -4.8536    17.0426 C.3      1  A1 -0.0805
   7 C3      -9.9703    -4.1840    17.8022 C.3      1  A1 -0.0805
   8 C4      -9.1352    -3.8494    14.0550 C.2      1  A1  0.3474
   9 C5      -9.5856    -1.7241    15.1519 C.3      1  A1  0.3691
  10 C6      -7.3399    -2.2542    14.4008 C.3      1  A1  0.3691
  11 C7     -10.6710    -3.1323    12.2656 C.3      1  A1  0.3691
  12 C8     -11.5270    -4.2539    11.6975 C.3      1  A1  0.0000
  13 C9      -8.4885    -4.2504    11.7182 C.3      1  A1  0.3691
  14 C10     -8.1531    -3.3453    10.5427 C.3      1  A1  0.0000
  15 H11    -10.1286    -7.3947    17.4094 H        1  A1  0.0000
  16 H12     -8.8165    -7.0986    18.5654 H        1  A1  0.0000
  17 H13     -8.4508    -7.7820    16.9702 H        1  A1  0.0000
  18 H21     -6.9012    -3.7936    16.8370 H        1  A1  0.0000
  19 H22     -6.4226    -5.4382    16.3808 H        1  A1  0.0000
  20 H23     -6.7514    -5.0419    18.0731 H        1  A1  0.0000
  21 H31     -9.7376    -3.1340    17.6109 H        1  A1  0.0000
  22 H32     -9.8385    -4.3574    18.8750 H        1  A1  0.0000
  23 H33    -11.0247    -4.3522    17.5630 H        1  A1  0.0000
  24 H51    -10.5489    -2.1371    15.4693 H        1  A1  0.0000
  25 H52     -9.1883    -1.1353    15.9855 H        1  A1  0.0000
  26 H53     -9.7579    -1.0511    14.3051 H        1  A1  0.0000
  27 H61     -6.6245    -3.0654    14.2272 H        1  A1  0.0000
  28 H63     -6.9329    -1.6238    15.1987 H        1  A1  0.0000
  29 H71    -10.5632    -2.3399    11.5167 H        1  A1  0.0000
  30 H72    -11.2148    -2.6762    13.1007 H        1  A1  0.0000
  31 H81    -11.1005    -4.6626    10.7767 H        1  A1  0.0000
  32 H82    -12.5241    -3.8728    11.4533 H        1  A1  0.0000
  33 H83    -11.6487    -5.0741    12.4098 H        1  A1  0.0000
  34 H91     -7.5394    -4.5433    12.1851 H        1  A1  0.0000
  35 H92     -8.9625    -5.1736    11.3679 H        1  A1  0.0000
  36 H101    -9.0402    -3.1144     9.9452 H        1  A1  0.0000
  37 H102    -7.4297    -3.8361     9.8838 H        1  A1  0.0000
  38 H103    -7.7186    -2.4003    10.8845 H        1  A1  0.0000
  39 H1      -7.4166    -1.6528    13.4885 H        1  A1  0.0000
@BOND
   1    1    8 2 
   2    1    2 1 
   3    2    7 1 
   4    2    6 1 
   5    2    5 1 
   6    3   10 1 
   7    3    9 1 
   8    3    8 1 
   9    4   13 1 
  10    4   11 1 
  11    4    8 1 
  12    5   17 1 
  13    5   16 1 
  14    5   15 1 
  15    6   20 1 
  16    6   19 1 
  17    6   18 1 
  18    7   23 1 
  19    7   22 1 
  20    7   21 1 
  21    9   26 1 
  22    9   25 1 
  23    9   24 1 
  24   10   39 1 
  25   10   28 1 
  26   10   27 1 
  27   11   30 1 
  28   11   29 1 
  29   11   12 1 
  30   12   33 1 
  31   12   32 1 
  32   12   31 1 
  33   13   35 1 
  34   13   34 1 
  35   13   14 1 
  36   14   38 1 
  37   14   37 1 
  38   14   36 1 
@SUBSTRUCTURE
   1  A1    1
@COMMENT
COMMENT (R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL
@MOLECULE
DARXID
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -12.2640    -3.0381    13.2443 S.2      1  UNCH -0.3800
   2 N1      -9.9295    -4.2254    14.2535 N.3      1  UNCH -0.1570
   3 N2      -9.2218    -5.4418    13.9900 N.3      1  UNCH -0.4891
   4 C1     -11.1018    -4.2191    13.4646 C.2      1  UNCH  0.4256
   5 C2     -11.1241    -5.5170    12.7392 C.2      1  UNCH -0.1356
   6 C3     -10.0054    -6.1620    13.0892 C.2      1  UNCH -0.0382
   7 C4      -9.6049    -7.5126    12.5986 C.3      1  UNCH  0.1382
   8 C5      -8.7161    -6.1132    15.1962 C.3      1  UNCH  0.3691
   9 C11     -9.2063    -3.0873    14.7121 C.2      1  UNCH  0.1170
  10 C21     -7.8185    -2.9940    14.5193 C.2      1  UNCH -0.1500
  11 C31     -7.0981    -1.8886    14.9813 C.2      1  UNCH -0.1500
  12 C41     -7.7547    -0.8623    15.6537 C.2      1  UNCH -0.1500
  13 C51     -9.1281    -0.9443    15.8663 C.2      1  UNCH -0.1500
  14 C61     -9.8470    -2.0507    15.4013 C.2      1  UNCH -0.1500
  15 H2     -11.8977    -5.8338    12.0622 H        1  UNCH  0.1500
  16 H14     -8.5976    -7.4800    12.1712 H        1  UNCH  0.0000
  17 H24     -9.6140    -8.2413    13.4152 H        1  UNCH  0.0000
  18 H34    -10.2853    -7.8750    11.8207 H        1  UNCH  0.0000
  19 H15     -8.0742    -6.9567    14.9208 H        1  UNCH  0.0000
  20 H25     -8.1121    -5.4417    15.8136 H        1  UNCH  0.0000
  21 H35     -9.5441    -6.4889    15.8080 H        1  UNCH  0.0000
  22 H21     -7.2864    -3.7707    13.9758 H        1  UNCH  0.1500
  23 H31     -6.0269    -1.8289    14.8082 H        1  UNCH  0.1500
  24 H41     -7.1981    -0.0006    16.0124 H        1  UNCH  0.1500
  25 H51     -9.6450    -0.1503    16.3994 H        1  UNCH  0.1500
  26 H61    -10.9090    -2.0996    15.6227 H        1  UNCH  0.1500
@BOND
   1    1    4 2 
   2    2    3 1 
   3    2    4 1 
   4    2    9 1 
   5    3    6 1 
   6    3    8 1 
   7    4    5 1 
   8    5    6 2 
   9    5   15 1 
  10    6    7 1 
  11    7   16 1 
  12    7   17 1 
  13    7   18 1 
  14    8   19 1 
  15    8   20 1 
  16    8   21 1 
  17    9   10 2 
  18    9   14 1 
  19   10   11 1 
  20   10   22 1 
  21   11   12 2 
  22   11   23 1 
  23   12   13 1 
  24   12   24 1 
  25   13   14 2 
  26   13   25 1 
  27   14   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE
@MOLECULE
DARZEB
   24    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -6.5840    -4.9346    14.7919 N.2      1  UNCH -0.1790
   2 N2      -6.4862    -4.4724    13.6310 N.2      1  UNCH -0.0620
   3 N3      -7.6134    -4.1506    12.9173 N.3      1  UNCH -0.5382
   4 C4      -8.8546    -4.8492    13.1762 C.3      1  UNCH  0.7236
   5 C41     -9.0207    -5.0812    14.6361 C.2      1  UNCH -0.1435
   6 C5     -10.2631    -5.3038    15.2433 C.2      1  UNCH -0.1500
   7 C6     -10.3328    -5.5196    16.6187 C.2      1  UNCH -0.1500
   8 C7      -9.1662    -5.5222    17.3818 C.2      1  UNCH -0.1500
   9 C8      -7.9293    -5.3150    16.7662 C.2      1  UNCH -0.1500
  10 C81     -7.8470    -5.0927    15.3880 C.2      1  UNCH  0.1790
  11 C31     -7.3636    -3.6281    11.5765 C.3      1  UNCH  0.3001
  12 C32     -8.2740    -2.4666    11.2132 C.3      1  UNCH  0.0000
  13 O4      -8.7861    -6.0929    12.5093 O.3      1  UNCH -0.6800
  14 H31     -6.3255    -3.2766    11.5335 H        1  UNCH  0.0000
  15 H32     -7.4643    -4.4458    10.8549 H        1  UNCH  0.0000
  16 H33     -8.2114    -1.6711    11.9630 H        1  UNCH  0.0000
  17 H34     -7.9850    -2.0490    10.2437 H        1  UNCH  0.0000
  18 H35     -9.3196    -2.7805    11.1415 H        1  UNCH  0.0000
  19 H41     -9.6938    -4.2657    12.7870 H        1  UNCH  0.0000
  20 H42     -7.8515    -6.3414    12.6224 H        1  UNCH  0.4000
  21 H5     -11.1719    -5.3140    14.6465 H        1  UNCH  0.1500
  22 H6     -11.2950    -5.6910    17.0951 H        1  UNCH  0.1500
  23 H7      -9.2166    -5.6940    18.4540 H        1  UNCH  0.1500
  24 H8      -7.0201    -5.3313    17.3620 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1   10 1 
   3    2    3 1 
   4    3    4 1 
   5    3   11 1 
   6    4    5 1 
   7    4   13 1 
   8    4   19 1 
   9    5    6 2 
  10    5   10 1 
  11    6    7 1 
  12    6   21 1 
  13    7    8 2 
  14    7   22 1 
  15    8    9 1 
  16    8   23 1 
  17    9   10 2 
  18    9   24 1 
  19   11   12 1 
  20   11   14 1 
  21   11   15 1 
  22   12   16 1 
  23   12   17 1 
  24   12   18 1 
  25   13   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE
@MOLECULE
DAVWEC
   30    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1     -5.9736    -5.3954    15.6975 BR       1  DASR -0.1100
   2 BR2     -8.8488    -7.1364    15.5011 BR       1  DASR -0.1100
   3 C1      -8.6523    -2.6581    13.8086 C.2      1  DASR  0.4480
   4 C2      -7.3607    -3.2355    14.3965 C.3      1  DASR  0.4394
   5 C3      -7.5531    -4.6564    14.9356 C.2      1  DASR -0.0282
   6 C4      -8.7243    -5.3446    14.8856 C.2      1  DASR -0.0282
   7 C5     -10.0483    -4.7427    14.3335 C.3      1  DASR  0.3784
   8 C6      -9.9703    -3.1863    14.3821 C.3      1  DASR  0.3012
   9 C7      -6.8269    -2.2449    15.4501 C.3      1  DASR  0.0000
  10 C8     -11.3162    -5.2487    15.0827 C.3      1  DASR  0.0000
  11 C9     -10.1172    -2.6559    15.8365 C.3      1  DASR  0.0000
  12 N1      -6.3816    -3.3014    13.2144 N.2      1  DASR  0.7998
  13 N2     -10.0988    -5.2469    12.8742 N.2      1  DASR  0.7998
  14 N3     -11.1019    -2.5143    13.5985 N.2      1  DASR  0.7998
  15 O1      -8.6166    -1.7243    13.0065 O.2      1  DASR -0.5700
  16 O2      -6.5248    -4.2331    12.4115 O.3      1  DASR -0.5200
  17 O3      -5.4884    -2.4456    13.1484 O.2      1  DASR -0.5200
  18 O4     -10.7895    -6.2396    12.6196 O.3      1  DASR -0.5200
  19 O5      -9.3900    -4.6457    12.0610 O.2      1  DASR -0.5200
  20 O6     -11.3272    -1.3214    13.8417 O.3      1  DASR -0.5200
  21 O7     -11.7859    -3.2073    12.8408 O.2      1  DASR -0.5200
  22 H1      -7.4006    -2.2978    16.3810 H        1  DASR  0.0000
  23 H2      -6.8919    -1.2080    15.0974 H        1  DASR  0.0000
  24 H3      -5.7783    -2.4276    15.7116 H        1  DASR  0.0000
  25 H4     -11.5078    -6.3187    14.9460 H        1  DASR  0.0000
  26 H5     -12.2276    -4.7442    14.7471 H        1  DASR  0.0000
  27 H6     -11.2322    -5.0827    16.1629 H        1  DASR  0.0000
  28 H7      -9.5048    -3.2206    16.5465 H        1  DASR  0.0000
  29 H8     -11.1536    -2.7121    16.1909 H        1  DASR  0.0000
  30 H9      -9.8067    -1.6065    15.9170 H        1  DASR  0.0000
@BOND
   1    1    5 1 
   2    2    6 1 
   3    3    4 1 
   4    3    8 1 
   5    3   15 2 
   6    4    5 1 
   7    4    9 1 
   8    4   12 1 
   9    5    6 2 
  10    6    7 1 
  11    7    8 1 
  12    7   10 1 
  13    7   13 1 
  14    8   11 1 
  15    8   14 1 
  16    9   22 1 
  17    9   23 1 
  18    9   24 1 
  19   10   25 1 
  20   10   26 1 
  21   10   27 1 
  22   11   28 1 
  23   11   29 1 
  24   11   30 1 
  25   12   16 1 
  26   12   17 2 
  27   13   18 1 
  28   13   19 2 
  29   14   20 1 
  30   14   21 2 
@SUBSTRUCTURE
   1  DASR    1
@COMMENT
COMMENT 3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3-
@MOLECULE
DAVXED
   35    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1     -10.4142    -3.7016    13.9288 C.2      1  UNCH  0.4480
   2 C2      -9.4306    -4.0375    12.7882 C.3      1  UNCH  0.4394
   3 C3      -8.0458    -4.5076    13.2591 C.2      1  UNCH -0.2764
   4 C4      -7.7604    -4.6090    14.5804 C.2      1  UNCH  0.0662
   5 C5      -8.6664    -4.3497    15.7716 C.3      1  UNCH  0.3784
   6 C6     -10.1647    -4.2298    15.3537 C.3      1  UNCH  0.3012
   7 C7     -10.0846    -5.0265    11.8028 C.3      1  UNCH  0.0000
   8 C8      -7.0545    -4.8094    12.1459 C.3      1  UNCH  0.1382
   9 C9      -8.4530    -5.3627    16.9400 C.3      1  UNCH  0.0000
  10 C10    -11.0431    -3.4271    16.3530 C.3      1  UNCH  0.0000
  11 N1      -9.2506    -2.6802    12.0629 N.2      1  UNCH  0.7998
  12 N2      -6.4372    -5.0740    14.9484 N.2      1  UNCH  0.8356
  13 N3      -8.2622    -2.9583    16.2950 N.2      1  UNCH  0.7998
  14 N4     -10.7260    -5.6485    15.2942 N.2      1  UNCH  0.7998
  15 O1     -11.4644    -3.0966    13.6822 O.2      1  UNCH -0.5700
  16 O2      -8.6301    -1.8004    12.6718 O.3      1  UNCH -0.5200
  17 O3      -9.6939    -2.5608    10.9132 O.2      1  UNCH -0.5200
  18 O4      -5.7187    -4.2718    15.5460 O.3      1  UNCH -0.5200
  19 O5      -6.1672    -6.2478    14.6803 O.2      1  UNCH -0.5200
  20 O6      -8.2426    -2.0448    15.4663 O.3      1  UNCH -0.5200
  21 O7      -8.0767    -2.8190    17.5081 O.2      1  UNCH -0.5200
  22 O8     -10.1531    -6.4343    14.5322 O.3      1  UNCH -0.5200
  23 O9     -11.6629    -5.9548    16.0362 O.2      1  UNCH -0.5200
  24 H1      -8.5392    -6.4013    16.6021 H        1  UNCH  0.0000
  25 H2      -9.1831    -5.2165    17.7440 H        1  UNCH  0.0000
  26 H3      -7.4628    -5.2713    17.4032 H        1  UNCH  0.0000
  27 H4     -10.8066    -2.3575    16.3292 H        1  UNCH  0.0000
  28 H5     -10.9232    -3.7778    17.3836 H        1  UNCH  0.0000
  29 H6     -12.1118    -3.4964    16.1116 H        1  UNCH  0.0000
  30 H7      -7.1043    -4.0559    11.3539 H        1  UNCH  0.0000
  31 H8      -7.2759    -5.7858    11.7033 H        1  UNCH  0.0000
  32 H9      -6.0133    -4.8161    12.4796 H        1  UNCH  0.0000
  33 H10    -10.1102    -6.0466    12.1932 H        1  UNCH  0.0000
  34 H11     -9.5462    -5.0792    10.8485 H        1  UNCH  0.0000
  35 H12    -11.1209    -4.7472    11.5771 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1   15 2 
   4    2    3 1 
   5    2    7 1 
   6    2   11 1 
   7    3    4 2 
   8    3    8 1 
   9    4    5 1 
  10    4   12 1 
  11    5    6 1 
  12    5    9 1 
  13    5   13 1 
  14    6   10 1 
  15    6   14 1 
  16    7   33 1 
  17    7   34 1 
  18    7   35 1 
  19    8   30 1 
  20    8   31 1 
  21    8   32 1 
  22    9   24 1 
  23    9   25 1 
  24    9   26 1 
  25   10   27 1 
  26   10   28 1 
  27   10   29 1 
  28   11   16 1 
  29   11   17 2 
  30   12   18 1 
  31   12   19 2 
  32   13   20 1 
  33   13   21 2 
  34   14   22 1 
  35   14   23 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON
@MOLECULE
DAWXII
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.0537    -4.5754    14.1171 C.2      1  DAWX -0.0400
   2 C2      -9.1972    -4.4901    14.8380 C.2      1  DAWX -0.2050
   3 C3      -9.3966    -5.9714    14.9906 C.3      1  DAWX  0.7340
   4 C4      -8.1170    -6.1388    14.1116 C.3      1  DAWX  0.7340
   5 N5      -7.1817    -3.7502    13.5783 N.3      1  DAWX -0.8671
   6 C6      -6.1286    -4.1715    12.6754 C.3      1  DAWX  0.3691
   7 N7      -9.8983    -3.3543    15.2896 N.2      1  DAWX  0.9070
   8 N8     -10.9133    -3.5519    16.0213 N.2      1  DAWX -0.4530
   9 C9     -11.5572    -2.2992    16.4216 C.3      1  DAWX  0.2460
  10 O10     -9.4402    -2.2297    14.9021 O.3      1  DAWX -0.6330
  11 F11    -10.5319    -6.5055    14.4666 F        1  DAWX -0.2980
  12 F12     -9.3094    -6.4873    16.2456 F        1  DAWX -0.2980
  13 F13     -8.3024    -6.7418    12.9064 F        1  DAWX -0.2980
  14 F14     -7.0833    -6.8031    14.6941 F        1  DAWX -0.2980
  15 H5      -7.3567    -2.7404    13.5849 H        1  DAWX  0.4000
  16 H61     -6.5498    -4.5021    11.7207 H        1  DAWX  0.0000
  17 H62     -5.5397    -4.9867    13.1082 H        1  DAWX  0.0000
  18 H63     -5.4525    -3.3335    12.4802 H        1  DAWX  0.0000
  19 H91    -10.8829    -1.6696    17.0122 H        1  DAWX  0.0000
  20 H92    -12.4214    -2.5340    17.0510 H        1  DAWX  0.0000
  21 H93    -11.9255    -1.7399    15.5545 H        1  DAWX  0.0000
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3   12 1 
   7    3   11 1 
   8    3    4 1 
   9    4   14 1 
  10    4   13 1 
  11    5   15 1 
  12    5    6 1 
  13    6   18 1 
  14    6   17 1 
  15    6   16 1 
  16    7   10 1 
  17    7    8 2 
  18    8    9 1 
  19    9   21 1 
  20    9   20 1 
  21    9   19 1 
@SUBSTRUCTURE
   1  DAWX    1
@COMMENT
COMMENT 3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ
@MOLECULE
DAWYUV
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -8.2706    -1.2595    14.6474 CL       1  DAWX -0.1400
   2 O1      -8.0596    -5.7210    15.4391 O.3      1  DAWX -0.2325
   3 C2      -7.3133    -4.8532    16.2179 C.2      1  DAWX  0.7056
   4 C3      -7.4211    -3.4227    15.9165 C.2      1  DAWX -0.1356
   5 C4      -8.2012    -2.9604    14.9362 C.2      1  DAWX  0.1116
   6 C5      -9.8324    -3.4985    13.0691 C.2      1  DAWX -0.1500
   7 C6     -10.5474    -4.4554    12.3382 C.2      1  DAWX -0.1500
   8 C7     -10.4278    -5.8105    12.6445 C.2      1  DAWX -0.1500
   9 C8      -9.5929    -6.2128    13.6823 C.2      1  DAWX -0.1500
  10 C9      -8.8870    -5.2479    14.4015 C.2      1  DAWX  0.0825
  11 C10     -8.9868    -3.8844    14.1177 C.2      1  DAWX  0.0284
  12 O11     -6.5883    -5.2460    17.1244 O.2      1  DAWX -0.5700
  13 H3      -6.8259    -2.7689    16.5422 H        1  DAWX  0.1500
  14 H5      -9.9539    -2.4523    12.7981 H        1  DAWX  0.1500
  15 H6     -11.1998    -4.1392    11.5270 H        1  DAWX  0.1500
  16 H7     -10.9848    -6.5500    12.0744 H        1  DAWX  0.1500
  17 H8      -9.4920    -7.2658    13.9297 H        1  DAWX  0.1500
@BOND
   1    1    5 1 
   2    2    3 1 
   3    2   10 1 
   4    3    4 1 
   5    3   12 2 
   6    4    5 2 
   7    4   13 1 
   8    5   11 1 
   9    6    7 2 
  10    6   11 1 
  11    6   14 1 
  12    7    8 1 
  13    7   15 1 
  14    8    9 2 
  15    8   16 1 
  16    9   10 1 
  17    9   17 1 
  18   10   11 2 
@SUBSTRUCTURE
   1  DAWX    1
@COMMENT
COMMENT 4-CHLORO-COUMARIN
@MOLECULE
DAYWEF
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -7.1548    -4.0623    14.3121 P        1  UNCH  1.5136
   2 P2      -9.8261    -4.1855    15.1298 P        1  UNCH  1.5136
   3 O2      -8.7016    -4.2815    14.0074 O.3      1  UNCH -0.5424
   4 O11     -6.7257    -5.2466    15.3078 O.3      1  UNCH -0.5512
   5 O13     -6.4504    -4.4959    12.9258 O.3      1  UNCH -0.5512
   6 O14     -6.7950    -2.6810    14.7536 O.3      1  UNCH -0.7000
   7 C14     -6.6091    -5.8365    12.4985 C.3      1  UNCH  0.2800
   8 C15     -6.1182    -6.7983    13.5687 C.3      1  UNCH  0.0000
   9 C16     -6.8809    -6.5818    14.8655 C.3      1  UNCH  0.2800
  10 O21    -11.1939    -4.2471    14.2744 O.3      1  UNCH -0.5512
  11 O23     -9.8069    -2.6663    15.6495 O.3      1  UNCH -0.5512
  12 O24     -9.7417    -5.2350    16.1899 O.3      1  UNCH -0.7000
  13 C24    -10.0595    -1.6357    14.7133 C.3      1  UNCH  0.2800
  14 C25    -11.4050    -1.8543    14.0407 C.3      1  UNCH  0.0000
  15 C26    -11.4364    -3.2061    13.3457 C.3      1  UNCH  0.2800
  16 H141    -7.6609    -6.0171    12.2523 H        1  UNCH  0.0000
  17 H142    -6.0266    -5.9692    11.5816 H        1  UNCH  0.0000
  18 H151    -6.2266    -7.8335    13.2304 H        1  UNCH  0.0000
  19 H152    -5.0544    -6.6041    13.7519 H        1  UNCH  0.0000
  20 H161    -6.4916    -7.2441    15.6448 H        1  UNCH  0.0000
  21 H162    -7.9450    -6.8057    14.7394 H        1  UNCH  0.0000
  22 H241   -10.0592    -0.6825    15.2507 H        1  UNCH  0.0000
  23 H242    -9.2509    -1.6025    13.9762 H        1  UNCH  0.0000
  24 H251   -11.6086    -1.0521    13.3246 H        1  UNCH  0.0000
  25 H252   -12.1871    -1.8382    14.8094 H        1  UNCH  0.0000
  26 H261   -10.6957    -3.2578    12.5407 H        1  UNCH  0.0000
  27 H262   -12.4219    -3.3744    12.9006 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    5 1 
   4    1    6 1 
   5    2    3 1 
   6    2   10 1 
   7    2   11 1 
   8    2   12 1 
   9    4    9 1 
  10    5    7 1 
  11    7    8 1 
  12    7   16 1 
  13    7   17 1 
  14    8    9 1 
  15    8   18 1 
  16    8   19 1 
  17    9   20 1 
  18    9   21 1 
  19   10   15 1 
  20   11   13 1 
  21   13   14 1 
  22   13   22 1 
  23   13   23 1 
  24   14   15 1 
  25   14   24 1 
  26   14   25 1 
  27   15   26 1 
  28   15   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P'
@MOLECULE
DAZVEF
   27    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.0086    -4.6838    13.7440 C.2      1  UNCH  0.5700
   2 O1      -7.1328    -5.2365    13.0903 O.2      1  UNCH -0.5700
   3 C2      -9.4411    -4.6609    13.2991 C.3      1  UNCH  0.0000
   4 C3      -9.7103    -4.6526    11.7948 C.3      1  UNCH -0.2000
   5 C4      -9.9817    -5.8977    12.5833 C.3      1  UNCH -0.2000
   6 C5     -10.4002    -3.9374    14.1938 C.2      1  UNCH  0.5700
   7 O2     -11.3334    -3.2788    13.7536 O.2      1  UNCH -0.5700
   8 C6     -10.1670    -4.1088    15.6636 C.3      1  UNCH  0.0000
   9 C7     -11.1949    -3.5234    16.6309 C.3      1  UNCH -0.2000
  10 C8     -11.1558    -5.0047    16.4079 C.3      1  UNCH -0.2000
  11 C9      -8.7345    -4.1316    16.1088 C.2      1  UNCH  0.5700
  12 O3      -8.4208    -4.2568    17.2860 O.2      1  UNCH -0.5700
  13 C10     -7.7110    -3.9741    15.0280 C.3      1  UNCH  0.0000
  14 C11     -6.2497    -3.7853    15.4325 C.3      1  UNCH -0.2000
  15 C12     -7.0257    -2.6124    14.9204 C.3      1  UNCH -0.2000
  16 H1      -8.8636    -4.6583    11.1158 H        1  UNCH  0.1000
  17 H2     -10.5608    -4.0926    11.4199 H        1  UNCH  0.1000
  18 H3     -11.0188    -6.1775    12.7353 H        1  UNCH  0.1000
  19 H4      -9.3176    -6.7428    12.4318 H        1  UNCH  0.1000
  20 H5     -12.0364    -2.9702    16.2265 H        1  UNCH  0.1000
  21 H6     -10.8508    -3.1468    17.5889 H        1  UNCH  0.1000
  22 H7     -11.9764    -5.4492    15.8547 H        1  UNCH  0.1000
  23 H8     -10.7871    -5.6251    17.2185 H        1  UNCH  0.1000
  24 H9      -5.9957    -3.8087    16.4874 H        1  UNCH  0.1000
  25 H10     -5.4765    -4.2036    14.7961 H        1  UNCH  0.1000
  26 H11     -6.7683    -2.2340    13.9365 H        1  UNCH  0.1000
  27 H12     -7.2892    -1.8378    15.6332 H        1  UNCH  0.1000
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1   13 1 
   4    3    4 1 
   5    3    5 1 
   6    3    6 1 
   7    4    5 1 
   8    4   16 1 
   9    4   17 1 
  10    5   18 1 
  11    5   19 1 
  12    6    7 2 
  13    6    8 1 
  14    8    9 1 
  15    8   10 1 
  16    8   11 1 
  17    9   10 1 
  18    9   20 1 
  19    9   21 1 
  20   10   22 1 
  21   10   23 1 
  22   11   12 2 
  23   11   13 1 
  24   13   14 1 
  25   13   15 1 
  26   14   15 1 
  27   14   24 1 
  28   14   25 1 
  29   15   26 1 
  30   15   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE
@MOLECULE
DEBMOM01
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      14.4789     1.2575     0.3363 O.2      1  DEBM -0.5700
   2 O2      14.5714     3.4520     0.7891 O.3      1  DEBM -0.6500
   3 O3      15.3706     4.7475     2.6282 O.3      1  DEBM -0.9000
   4 O4      16.3558     4.5074     4.6798 O.2      1  DEBM -0.9000
   5 C1      14.7892     2.1687     1.0982 C.2      1  DEBM  0.7056
   6 C2      15.4222     1.8503     2.3971 C.2      1  DEBM -0.1356
   7 C3      15.8656     2.5953     3.4205 C.2      1  DEBM -0.4000
   8 C4      15.8646     4.1025     3.5954 C.2      1  DEBM  1.0500
   9 H1      14.8745     4.0887     1.5037 H        1  DEBM  0.5000
  10 H2      15.5325     0.7728     2.5034 H        1  DEBM  0.1500
  11 H3      16.2994     2.0763     4.2752 H        1  DEBM  0.1500
@BOND
   1    1    5 2 
   2    2    5 1 
   3    2    9 1 
   4    3    8 1 
   5    4    8 2 
   6    5    6 1 
   7    6    7 2 
   8    6   10 1 
   9    7    8 1 
  10    7   11 1 
@SUBSTRUCTURE
   1  DEBM    1
@COMMENT
COMMENT GUANIDINIUM HYDROGEN MALEATE (FORM II)
@MOLECULE
DECJAW
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.3520     3.2066     5.1458 O.3      1  UNCH -0.0191
   2 N2      -0.8627     3.8253     5.4491 N.2      1  UNCH -0.4097
   3 C3      -1.0634     4.6963     4.4628 C.2      1  UNCH  0.3508
   4 C31     -0.0241     4.7177     3.5313 C.2      1  UNCH -0.1810
   5 C4       0.2970     5.5137     2.3287 C.3      1  UNCH  0.1810
   6 C5       1.8303     5.6090     2.1635 C.3      1  UNCH  0.5030
   7 N6       2.4850     4.2772     2.2326 N.3      1  UNCH -0.9060
   8 C7       2.1390     3.3398     3.4468 C.3      1  UNCH  0.5770
   9 C71      0.8269     3.7435     3.9978 C.2      1  UNCH -0.0400
  10 C8       2.0636     1.8834     2.8832 C.2      1  UNCH  0.9060
  11 O81      1.9595     1.9332     1.6068 O.2      1  UNCH -0.9000
  12 O82      2.2188     0.9315     3.6760 O.3      1  UNCH -0.9000
  13 O3      -2.1790     5.4304     4.5118 O.3      1  UNCH -0.5120
  14 H41     -0.1409     5.0336     1.4456 H        1  UNCH  0.0000
  15 H45     -0.1253     6.5215     2.4039 H        1  UNCH  0.0000
  16 H51      2.2786     6.2161     2.9579 H        1  UNCH  0.0000
  17 H55      2.0922     6.0448     1.1948 H        1  UNCH  0.0000
  18 H61      2.1654     3.6350     1.4586 H        1  UNCH  0.4500
  19 H65      3.5017     4.2779     2.1157 H        1  UNCH  0.4500
  20 H71      2.9533     3.4684     4.1649 H        1  UNCH  0.0000
  21 H3      -2.2894     5.9334     3.6926 H        1  UNCH  0.4500
@BOND
   1    1    2 1 
   2    1    9 1 
   3    2    3 2 
   4    3    4 1 
   5    3   13 1 
   6    4    5 1 
   7    4    9 2 
   8    5    6 1 
   9    5   14 1 
  10    5   15 1 
  11    6    7 1 
  12    6   16 1 
  13    6   17 1 
  14    7    8 1 
  15    7   18 1 
  16    7   19 1 
  17    8    9 1 
  18    8   10 1 
  19    8   20 1 
  20   10   11 2 
  21   10   12 1 
  22   13   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7
@MOLECULE
DECKUR
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.9060    -3.0637    14.8608 N.3      1  UNCH -0.8382
   2 C2      -9.1567    -3.3948    13.5434 C.2      1  UNCH -0.0500
   3 C3      -8.9806    -4.6144    13.0205 C.2      1  UNCH  0.0288
   4 C4      -8.4424    -5.6615    13.9289 C.2      1  UNCH  0.6156
   5 N5      -8.1284    -5.2891    15.2320 N.3      1  UNCH -0.6602
   6 C6      -7.7836    -6.3404    16.1792 C.3      1  UNCH  0.3001
   7 C7      -9.0411    -6.8111    16.9129 C.3      1  UNCH  0.0000
   8 C8      -9.7824    -5.6325    17.5541 C.3      1  UNCH  0.0000
   9 C9     -10.0224    -4.4956    16.5521 C.3      1  UNCH  0.0000
  10 C9_     -8.7093    -4.1103    15.8537 C.3      1  UNCH  0.6692
  11 C11     -9.3092    -4.8222    11.5841 C.2      1  UNCH  0.6156
  12 O12     -9.7602    -3.9371    10.8630 O.2      1  UNCH -0.5700
  13 N13     -9.0890    -6.0678    11.0865 N.3      1  UNCH -0.8000
  14 O17     -8.2682    -6.8092    13.5113 O.2      1  UNCH -0.5700
  15 C18     -9.1660    -1.7202    15.3683 C.3      1  UNCH  0.3691
  16 H2      -9.5133    -2.5675    12.9317 H        1  UNCH  0.1500
  17 H61     -7.3059    -7.1838    15.6698 H        1  UNCH  0.0000
  18 H62     -7.0549    -5.9316    16.8891 H        1  UNCH  0.0000
  19 H71     -9.7135    -7.3107    16.2044 H        1  UNCH  0.0000
  20 H72     -8.7741    -7.5460    17.6801 H        1  UNCH  0.0000
  21 H81    -10.7389    -5.9739    17.9651 H        1  UNCH  0.0000
  22 H82     -9.1903    -5.2506    18.3951 H        1  UNCH  0.0000
  23 H91    -10.7673    -4.8201    15.8140 H        1  UNCH  0.0000
  24 H92    -10.4506    -3.6332    17.0756 H        1  UNCH  0.0000
  25 H92_    -7.9849    -3.7583    16.6001 H        1  UNCH  0.0000
  26 H131    -9.2950    -6.2537    10.1161 H        1  UNCH  0.3700
  27 H132    -8.7166    -6.8132    11.6724 H        1  UNCH  0.3700
  28 H181    -8.6508    -1.5465    16.3190 H        1  UNCH  0.0000
  29 H182   -10.2398    -1.5725    15.5233 H        1  UNCH  0.0000
  30 H183    -8.8101    -0.9631    14.6609 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   10 1 
   3    1   15 1 
   4    2    3 2 
   5    2   16 1 
   6    3    4 1 
   7    3   11 1 
   8    4    5 am
   9    4   14 2 
  10    5    6 1 
  11    5   10 1 
  12    6    7 1 
  13    6   17 1 
  14    6   18 1 
  15    7    8 1 
  16    7   19 1 
  17    7   20 1 
  18    8    9 1 
  19    8   21 1 
  20    8   22 1 
  21    9   10 1 
  22    9   23 1 
  23    9   24 1 
  24   10   25 1 
  25   11   12 2 
  26   11   13 am
  27   13   26 1 
  28   13   27 1 
  29   15   28 1 
  30   15   29 1 
  31   15   30 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A
@MOLECULE
DECRIM
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.0627    -3.7054    14.6274 O.3      1  DECR -0.3330
   2 N1     -10.0433    -4.2177    13.7919 N.2      1  DECR -0.7470
   3 N3      -9.7265    -2.2153    15.1401 N.3      1  DECR -0.8110
   4 C1      -9.3525    -3.3393    14.5318 C.2      1  DECR  0.9250
   5 C2      -7.9087    -4.8228    13.8605 C.2      1  DECR  0.1400
   6 C3      -6.7381    -5.5333    13.6372 C.2      1  DECR -0.1500
   7 C4      -6.8645    -6.6512    12.8039 C.2      1  DECR -0.1500
   8 C5      -8.0985    -7.0124    12.2442 C.2      1  DECR -0.1500
   9 C6      -9.2637    -6.2691    12.4962 C.2      1  DECR -0.1500
  10 C7      -9.1380    -5.1539    13.3265 C.2      1  DECR  0.3330
  11 C8     -11.4556    -4.3032    13.5121 C.3      1  DECR  0.5140
  12 C10    -11.0017    -1.5460    14.8927 C.3      1  DECR  0.4895
  13 C11     -8.7638    -1.5438    16.0361 C.3      1  DECR  0.4895
  14 H3      -5.7903    -5.2442    14.0760 H        1  DECR  0.1500
  15 H4      -5.9831    -7.2549    12.5850 H        1  DECR  0.1500
  16 H5      -8.1522    -7.8904    11.5999 H        1  DECR  0.1500
  17 H101   -10.9445    -0.4929    15.1854 H        1  DECR  0.0000
  18 H102   -11.7870    -2.0293    15.4789 H        1  DECR  0.0000
  19 H112    -7.9841    -1.0675    15.4349 H        1  DECR  0.0000
  20 H1     -10.2038    -6.5705    12.0482 H        1  DECR  0.1500
  21 H2     -11.2428    -1.5766    13.8271 H        1  DECR  0.0000
  22 H6      -9.2704    -0.7835    16.6381 H        1  DECR  0.0000
  23 H7      -8.3198    -2.2747    16.7190 H        1  DECR  0.0000
  24 H8     -11.7491    -5.3165    13.2270 H        1  DECR  0.0000
  25 H9     -12.0239    -4.0440    14.4081 H        1  DECR  0.0000
  26 H10    -11.7034    -3.6170    12.6984 H        1  DECR  0.0000
@BOND
   1    1    4 1 
   2    1    5 1 
   3    2    4 2 
   4    2   10 1 
   5    2   11 1 
   6    3    4 am
   7    3   12 1 
   8    3   13 1 
   9    5    6 2 
  10    5   10 1 
  11    6    7 1 
  12    6   14 1 
  13    7    8 2 
  14    7   15 1 
  15    8    9 1 
  16    8   16 1 
  17    9   10 2 
  18    9   20 1 
  19   11   26 1 
  20   11   25 1 
  21   11   24 1 
  22   12   17 1 
  23   12   18 1 
  24   12   21 1 
  25   13   19 1 
  26   13   22 1 
  27   13   23 1 
@SUBSTRUCTURE
   1  DECR    1
@COMMENT
COMMENT 3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE
@MOLECULE
DEDCIY
   20    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1    -12.5242    -5.2171    15.1876 CL       1  UNCH -0.1770
   2 CL2     -9.8869    -1.8339    11.9121 CL       1  UNCH -0.1770
   3 CL3     -6.9983    -4.0558    16.8673 CL       1  UNCH -0.2900
   4 O1      -5.2447    -3.5188    14.1694 O.2      1  UNCH -0.5700
   5 N1      -7.3916    -3.0173    13.4546 N.3      1  UNCH -0.5470
   6 C1     -11.0413    -4.5337    14.6412 C.2      1  UNCH  0.1770
   7 C2     -11.0641    -3.5703    13.6190 C.2      1  UNCH -0.1500
   8 C3      -9.8710    -3.0082    13.1651 C.2      1  UNCH  0.1770
   9 C4      -8.6872    -3.4275    13.7481 C.2      1  UNCH  0.1170
  10 C5      -8.6600    -4.3846    14.7649 C.2      1  UNCH -0.1435
  11 C6      -9.8400    -4.9510    15.2243 C.2      1  UNCH -0.1500
  12 C7      -6.4529    -3.6745    14.2453 C.2      1  UNCH  0.5690
  13 C8      -7.2326    -4.6206    15.1935 C.3      1  UNCH  0.4945
  14 C9      -6.7738    -6.0614    15.0331 C.3      1  UNCH  0.0000
  15 H2     -12.0120    -3.2640    13.1834 H        1  UNCH  0.1500
  16 H6      -9.8344    -5.6904    16.0204 H        1  UNCH  0.1500
  17 H1      -7.1425    -2.3340    12.7516 H        1  UNCH  0.3700
  18 H91     -5.7137    -6.1724    15.2880 H        1  UNCH  0.0000
  19 H92     -6.8921    -6.4011    13.9971 H        1  UNCH  0.0000
  20 H93     -7.3491    -6.7431    15.6696 H        1  UNCH  0.0000
@BOND
   1    1    6 1 
   2    2    8 1 
   3    3   13 1 
   4    4   12 2 
   5    5    9 1 
   6    5   12 am
   7    5   17 1 
   8    6    7 2 
   9    6   11 1 
  10    7    8 1 
  11    7   15 1 
  12    8    9 2 
  13    9   10 1 
  14   10   11 2 
  15   10   13 1 
  16   11   16 1 
  17   12   13 1 
  18   13   14 1 
  19   14   18 1 
  20   14   19 1 
  21   14   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE
@MOLECULE
DEDSIO
   30    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 I1      -5.9277    -3.7485    17.5165 I        1  DEDS -0.1900
   2 N1      -7.6031    -5.6789    15.2548 N.3      1  DEDS -0.3290
   3 O1      -9.1485    -7.0536    16.3866 O.2      1  DEDS -0.5700
   4 C1      -8.0396    -6.6712    16.0915 C.2      1  DEDS  0.5770
   5 C2      -6.6071    -7.0835    16.4559 C.3      1  DEDS  0.0530
   6 C3      -6.1729    -6.0175    15.4274 C.3      1  DEDS  0.2250
   7 C4      -5.2773    -4.8394    15.8054 C.3      1  DEDS  0.1900
   8 C5      -8.2644    -4.8552    14.4181 C.1      1  DEDS  0.0440
   9 C6      -8.8468    -4.1161    13.6732 C.1      1  DEDS -0.1050
  10 C7      -9.5386    -3.2286    12.7774 C.2      1  DEDS  0.8250
  11 O2      -8.9902    -2.8082    11.7717 O.2      1  DEDS -0.5700
  12 O3     -10.7945    -2.9591    13.2053 O.3      1  DEDS -0.4300
  13 C8     -11.6616    -2.0824    12.4433 C.3      1  DEDS  0.2800
  14 C9     -11.0854    -0.6645    12.3609 C.3      1  DEDS  0.0000
  15 C10    -12.9718    -2.0345    13.2440 C.3      1  DEDS  0.0000
  16 C11    -11.9567    -2.6611    11.0550 C.3      1  DEDS  0.0000
  17 H21     -6.3491    -6.9088    17.5022 H        1  DEDS  0.0000
  18 H22     -6.3638    -8.1140    16.1833 H        1  DEDS  0.0000
  19 H3      -5.7854    -6.4814    14.5077 H        1  DEDS  0.0000
  20 H41     -4.2636    -5.2123    15.9925 H        1  DEDS  0.0000
  21 H42     -5.1997    -4.1530    14.9539 H        1  DEDS  0.0000
  22 H91    -11.8086     0.0350    11.9280 H        1  DEDS  0.0000
  23 H92    -10.8019    -0.3018    13.3553 H        1  DEDS  0.0000
  24 H93    -10.1827    -0.6256    11.7439 H        1  DEDS  0.0000
  25 H101   -13.7192    -1.3942    12.7638 H        1  DEDS  0.0000
  26 H102   -12.7947    -1.6590    14.2587 H        1  DEDS  0.0000
  27 H103   -13.3969    -3.0388    13.3562 H        1  DEDS  0.0000
  28 H111   -11.0696    -2.6584    10.4143 H        1  DEDS  0.0000
  29 H112   -12.7341    -2.0860    10.5406 H        1  DEDS  0.0000
  30 H113   -12.2865    -3.7034    11.1303 H        1  DEDS  0.0000
@BOND
   1    1    7 1 
   2    2    4 am
   3    2    6 1 
   4    2    8 1 
   5    3    4 2 
   6    4    5 1 
   7    5    6 1 
   8    5   17 1 
   9    5   18 1 
  10    6    7 1 
  11    6   19 1 
  12    7   20 1 
  13    7   21 1 
  14    8    9 3 
  15    9   10 1 
  16   10   11 2 
  17   10   12 1 
  18   12   13 1 
  19   13   14 1 
  20   13   15 1 
  21   13   16 1 
  22   14   22 1 
  23   14   23 1 
  24   14   24 1 
  25   15   25 1 
  26   15   26 1 
  27   15   27 1 
  28   16   28 1 
  29   16   29 1 
  30   16   30 1 
@SUBSTRUCTURE
   1  DEDS    1
@COMMENT
COMMENT 3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL
@MOLECULE
DEFGIE
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -7.6503    -1.9638    17.5989 O.3      1  DEFG -0.6330
   2 O2      -8.2970    -8.6174    11.9631 O.2      1  DEFG -0.5700
   3 N1      -7.8676    -3.2432    15.4362 N.3      1  DEFG -0.4580
   4 N2      -8.7696    -2.2352    15.6402 N.2      1  DEFG -0.2490
   5 N3      -8.5539    -1.6405    16.7510 N.2      1  DEFG  0.7410
   6 N4     -10.4153    -7.9001    11.6863 N.3      1  DEFG -0.8000
   7 C1      -8.2447    -4.3502    14.6567 C.2      1  DEFG  0.1000
   8 C2      -7.4565    -5.5082    14.6883 C.2      1  DEFG -0.1500
   9 C3      -7.7630    -6.6105    13.8830 C.2      1  DEFG -0.1500
  10 C4      -8.8600    -6.5678    13.0169 C.2      1  DEFG  0.0862
  11 C5      -9.6269    -5.4011    12.9415 C.2      1  DEFG -0.1500
  12 C6      -9.3129    -4.3018    13.7508 C.2      1  DEFG -0.1500
  13 C7      -9.4532    -0.5219    17.0486 C.3      1  DEFG  0.0990
  14 C8      -9.1468    -7.7630    12.1793 C.2      1  DEFG  0.5438
  15 H1      -7.2929    -3.4518    16.2594 H        1  DEFG  0.4000
  16 H2      -6.5894    -5.5640    15.3427 H        1  DEFG  0.1500
  17 H3      -7.1384    -7.5008    13.9309 H        1  DEFG  0.1500
  18 H41    -10.6146    -8.7831    11.2330 H        1  DEFG  0.3700
  19 H42    -11.1979    -7.3918    12.0710 H        1  DEFG  0.3700
  20 H5     -10.4493    -5.3117    12.2384 H        1  DEFG  0.1500
  21 H6      -9.9080    -3.3966    13.6574 H        1  DEFG  0.1500
  22 H71     -9.1601    -0.0677    17.9985 H        1  DEFG  0.0000
  23 H72    -10.4738    -0.9061    17.1196 H        1  DEFG  0.0000
  24 H73     -9.3720     0.2148    16.2454 H        1  DEFG  0.0000
@BOND
   1    1    5 1 
   2    2   14 2 
   3    3   15 1 
   4    3    7 1 
   5    3    4 1 
   6    4    5 2 
   7    5   13 1 
   8    6   19 1 
   9    6   18 1 
  10    6   14 am
  11    7   12 1 
  12    7    8 2 
  13    8   16 1 
  14    8    9 1 
  15    9   17 1 
  16    9   10 2 
  17   10   14 1 
  18   10   11 1 
  19   11   20 1 
  20   11   12 2 
  21   12   21 1 
  22   13   24 1 
  23   13   23 1 
  24   13   22 1 
@SUBSTRUCTURE
   1  DEFG    1
@COMMENT
COMMENT 3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR
@MOLECULE
DEFLEF
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C7      -9.1314    -3.5948    15.6257 C.3      1  DEFL  0.6002
   2 N1      -7.7250    -3.6049    15.3432 N.3      1  DEFL -0.3441
   3 N11     -6.9334    -2.5823    15.8506 N.2      1  DEFL  1.0240
   4 O12     -7.5588    -1.6178    16.2889 O.3      1  DEFL -0.5200
   5 O13     -5.7189    -2.7332    15.7836 O.2      1  DEFL -0.5200
   6 C2      -7.2435    -4.8845    15.1191 C.2      1  DEFL  0.6900
   7 O21     -6.0872    -5.2548    15.0131 O.2      1  DEFL -0.5700
   8 N3      -8.3595    -5.7414    14.9780 N.3      1  DEFL -0.4201
   9 C31     -8.3523    -6.9662    15.6140 C.2      1  DEFL  0.5690
  10 C33     -7.1899    -7.8774    15.3173 C.3      1  DEFL  0.0610
  11 O32     -9.2218    -7.2723    16.4290 O.2      1  DEFL -0.5700
  12 C8      -9.5719    -4.9472    15.0440 C.3      1  DEFL  0.6002
  13 N4     -10.0990    -4.5535    13.7691 N.3      1  DEFL -0.3441
  14 N41    -10.7339    -5.5078    12.9842 N.2      1  DEFL  1.0240
  15 O43    -10.5619    -6.6700    13.3489 O.3      1  DEFL -0.5200
  16 O42    -11.3625    -5.1013    12.0137 O.2      1  DEFL -0.5200
  17 C5     -10.4324    -3.2093    13.7310 C.2      1  DEFL  0.6900
  18 O51    -11.0421    -2.6006    12.8689 O.2      1  DEFL -0.5700
  19 N6      -9.8896    -2.6024    14.8872 N.3      1  DEFL -0.4201
  20 C61    -10.6610    -1.7109    15.6047 C.2      1  DEFL  0.5690
  21 C62    -11.2269    -0.5395    14.8449 C.3      1  DEFL  0.0610
  22 O63    -10.9224    -1.8980    16.7924 O.2      1  DEFL -0.5700
  23 H1     -10.3778    -5.3843    15.6469 H        1  DEFL  0.0000
  24 H2      -9.2798    -3.5739    16.7128 H        1  DEFL  0.0000
  25 H3     -12.2319    -0.7810    14.4902 H        1  DEFL  0.0000
  26 H4     -11.2764     0.3258    15.5124 H        1  DEFL  0.0000
  27 H5     -10.5849    -0.2723    14.0011 H        1  DEFL  0.0000
  28 H6      -6.4077    -7.7332    16.0666 H        1  DEFL  0.0000
  29 H7      -7.5352    -8.9149    15.3490 H        1  DEFL  0.0000
  30 H8      -6.7905    -7.6904    14.3167 H        1  DEFL  0.0000
@BOND
   1    1   24 1 
   2    1   19 1 
   3    1   12 1 
   4    1    2 1 
   5    2    6 am
   6    2    3 1 
   7    3    5 2 
   8    3    4 1 
   9    6    8 am
  10    6    7 2 
  11    8   12 1 
  12    8    9 am
  13    9   11 2 
  14    9   10 1 
  15   10   30 1 
  16   10   29 1 
  17   10   28 1 
  18   12   23 1 
  19   12   13 1 
  20   13   17 am
  21   13   14 1 
  22   14   16 2 
  23   14   15 1 
  24   17   19 am
  25   17   18 2 
  26   19   20 am
  27   20   22 2 
  28   20   21 1 
  29   21   27 1 
  30   21   26 1 
  31   21   25 1 
@SUBSTRUCTURE
   1  DEFL    1
@COMMENT
COMMENT 1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2
@MOLECULE
DEFPUZ
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.5280    -2.2949    13.2039 S.3      1  DEFP  0.1277
   2 N1      -8.2249    -3.8928    12.8813 N.2      1  DEFP -0.5095
   3 N2      -9.3793    -3.9515    14.8870 N.2      1  DEFP -0.7470
   4 N3      -8.6318    -5.9843    13.9011 N.3      1  DEFP -0.8521
   5 N4      -9.8482    -1.7000    15.4686 N.3      1  DEFP -0.7320
   6 C1      -8.7227    -4.6391    13.8672 C.2      1  DEFP  0.7048
   7 C2      -9.3457    -2.6327    14.6834 C.2      1  DEFP  0.8250
   8 C3     -10.0374    -4.6671    15.9618 C.3      1  DEFP  0.5140
   9 C4      -7.8678    -6.6834    12.8794 C.3      1  DEFP  0.3691
  10 H3      -8.6379    -6.4818    14.7822 H        1  DEFP  0.4000
  11 H410    -9.7421    -0.7401    15.1667 H        1  DEFP  0.4500
  12 H420   -10.3029    -1.9386    16.3336 H        1  DEFP  0.4500
  13 H31    -10.7085    -5.4281    15.5524 H        1  DEFP  0.0000
  14 H32    -10.6371    -3.9859    16.5691 H        1  DEFP  0.0000
  15 H33     -9.2838    -5.1331    16.6031 H        1  DEFP  0.0000
  16 H41     -8.2268    -6.4407    11.8736 H        1  DEFP  0.0000
  17 H42     -7.9809    -7.7633    13.0184 H        1  DEFP  0.0000
  18 H43     -6.8022    -6.4427    12.9546 H        1  DEFP  0.0000
@BOND
   1    1    7 1 
   2    1    2 1 
   3    2    6 2 
   4    3    8 1 
   5    3    7 2 
   6    3    6 am
   7    4   10 1 
   8    4    9 1 
   9    4    6 am
  10    5   12 1 
  11    5   11 1 
  12    5    7 am
  13    8   15 1 
  14    8   14 1 
  15    8   13 1 
  16    9   18 1 
  17    9   17 1 
  18    9   16 1 
@SUBSTRUCTURE
   1  DEFP    1
@COMMENT
COMMENT 5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL
@MOLECULE
DEFTUD
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.1304    -4.4663    14.8318 N.3      1  DEFT -0.1150
   2 N2      -8.5890    -3.2579    14.5227 N.2      1  DEFT -0.0620
   3 N3      -7.3806    -3.1618    14.2557 N.2      1  DEFT -0.2110
   4 C4      -6.5630    -4.2637    14.2750 C.2      1  DEFT  0.7110
   5 N41     -5.2113    -4.0950    13.9826 N.3      1  DEFT -0.7882
   6 C42     -4.3709    -5.2668    13.7647 C.3      1  DEFT  0.3691
   7 C43     -4.7392    -2.8578    13.3775 C.3      1  DEFT  0.3691
   8 N5      -7.0060    -5.4448    14.5547 N.2      1  DEFT -0.6610
   9 C6      -8.3283    -5.6049    14.8435 C.2      1  DEFT  0.8410
  10 O61     -8.7337    -6.7369    15.0927 O.2      1  DEFT -0.5700
  11 C11    -10.5409    -4.4221    15.1188 C.2      1  DEFT  0.1170
  12 C12    -11.2387    -3.1967    15.0519 C.2      1  DEFT -0.1500
  13 C13    -12.6095    -3.1105    15.3237 C.2      1  DEFT -0.1500
  14 C14    -13.3222    -4.2501    15.6714 C.2      1  DEFT -0.1500
  15 C15    -12.6626    -5.4707    15.7468 C.2      1  DEFT -0.1500
  16 C16    -11.2897    -5.5545    15.4742 C.2      1  DEFT -0.1500
  17 H12    -10.7301    -2.2730    14.7845 H        1  DEFT  0.1500
  18 H13    -13.1146    -2.1498    15.2622 H        1  DEFT  0.1500
  19 H14    -14.3862    -4.1889    15.8836 H        1  DEFT  0.1500
  20 H15    -13.2113    -6.3694    16.0194 H        1  DEFT  0.1500
  21 H16    -10.8465    -6.5414    15.5569 H        1  DEFT  0.1500
  22 H421    -3.3100    -4.9960    13.7350 H        1  DEFT  0.0000
  23 H422    -4.4872    -5.9936    14.5759 H        1  DEFT  0.0000
  24 H423    -4.6278    -5.7494    12.8160 H        1  DEFT  0.0000
  25 H431    -3.6453    -2.8023    13.3833 H        1  DEFT  0.0000
  26 H432    -5.0806    -2.7866    12.3397 H        1  DEFT  0.0000
  27 H433    -5.1015    -1.9844    13.9300 H        1  DEFT  0.0000
@BOND
   1    1   11 1 
   2    1    9 am
   3    1    2 1 
   4    2    3 2 
   5    3    4 am
   6    4    8 2 
   7    4    5 am
   8    5    7 1 
   9    5    6 1 
  10    6   24 1 
  11    6   23 1 
  12    6   22 1 
  13    7   27 1 
  14    7   26 1 
  15    7   25 1 
  16    8    9 am
  17    9   10 2 
  18   11   16 1 
  19   11   12 2 
  20   12   17 1 
  21   12   13 1 
  22   13   18 1 
  23   13   14 2 
  24   14   19 1 
  25   14   15 1 
  26   15   20 1 
  27   15   16 2 
  28   16   21 1 
@SUBSTRUCTURE
   1  DEFT    1
@COMMENT
COMMENT 4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG
@MOLECULE
DEFVAL
   31    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.4342    -2.8238    13.3977 N.2      1  DEFV -0.0930
   2 N2      -9.6934    -2.3943    13.4555 N.2      1  DEFV  0.3930
   3 C3      -9.7066    -0.8815    13.7261 C.2      1  DEFV  1.1100
   4 O31    -10.7615    -0.2874    13.8358 O.2      1  DEFV -0.5700
   5 N4      -8.4129    -0.5401    13.8155 N.2      1  DEFV -0.6610
   6 C5      -7.7341    -1.6374    13.6288 C.2      1  DEFV  0.7110
   7 N51     -6.3513    -1.6309    13.6475 N.3      1  DEFV -0.7882
   8 C52     -5.5859    -2.8741    13.7159 C.3      1  DEFV  0.3691
   9 C53     -5.6226    -0.4337    14.0725 C.3      1  DEFV  0.3691
  10 N21    -10.7805    -3.0429    13.2910 N.3      1  DEFV -0.3400
  11 C22    -10.7486    -4.3803    13.7632 C.2      1  DEFV  0.1000
  12 C23    -11.4270    -4.7162    14.9447 C.2      1  DEFV -0.1500
  13 C24    -11.3694    -6.0168    15.4529 C.2      1  DEFV -0.1500
  14 C25    -10.6424    -7.0082    14.7871 C.2      1  DEFV -0.1435
  15 C26     -9.9534    -6.6759    13.6170 C.2      1  DEFV -0.1500
  16 C27    -10.0077    -5.3760    13.1075 C.2      1  DEFV -0.1500
  17 C28    -10.5627    -8.3991    15.3482 C.3      1  DEFV  0.1435
  18 H23    -12.0109    -3.9795    15.4934 H        1  DEFV  0.1500
  19 H24    -11.9025    -6.2572    16.3723 H        1  DEFV  0.1500
  20 H26     -9.3794    -7.4357    13.0880 H        1  DEFV  0.1500
  21 H27     -9.4839    -5.1663    12.1769 H        1  DEFV  0.1500
  22 H281    -9.7132    -8.4771    16.0335 H        1  DEFV  0.0000
  23 H282   -11.4797    -8.6548    15.8894 H        1  DEFV  0.0000
  24 H283   -10.4417    -9.1366    14.5479 H        1  DEFV  0.0000
  25 H521    -5.9717    -3.6119    13.0048 H        1  DEFV  0.0000
  26 H522    -4.5327    -2.7101    13.4646 H        1  DEFV  0.0000
  27 H523    -5.6404    -3.2953    14.7249 H        1  DEFV  0.0000
  28 H531    -6.0181     0.4616    13.5813 H        1  DEFV  0.0000
  29 H532    -5.7030    -0.3081    15.1571 H        1  DEFV  0.0000
  30 H533    -4.5614    -0.4978    13.8095 H        1  DEFV  0.0000
  31 H1     -11.6614    -2.5831    13.5410 H        1  DEFV  0.4000
@BOND
   1    1    6 am
   2    1    2 2 
   3    2   10 1 
   4    2    3 am
   5    3    5 am
   6    3    4 2 
   7    5    6 2 
   8    6    7 am
   9    7    9 1 
  10    7    8 1 
  11    8   27 1 
  12    8   26 1 
  13    8   25 1 
  14    9   30 1 
  15    9   29 1 
  16    9   28 1 
  17   10   31 1 
  18   10   11 1 
  19   11   16 2 
  20   11   12 1 
  21   12   18 1 
  22   12   13 2 
  23   13   19 1 
  24   13   14 1 
  25   14   17 1 
  26   14   15 2 
  27   15   20 1 
  28   15   16 1 
  29   16   21 1 
  30   17   24 1 
  31   17   23 1 
  32   17   22 1 
@SUBSTRUCTURE
   1  DEFV    1
@COMMENT
COMMENT 5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T
@MOLECULE
DEFYUI
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.5351     0.7753     0.6190 S.2      1  UNCH -0.3800
   2 S2       7.4260     0.8164     1.2033 S.3      1  UNCH -0.3210
   3 N1       3.5463    -2.0837     1.7633 N.3      1  UNCH -0.9000
   4 C1       5.8668    -0.0165     1.2808 C.2      1  UNCH  0.5066
   5 C2       5.9053    -1.3749     1.9129 C.2      1  UNCH -0.1238
   6 C3       4.8712    -2.2232     2.0767 C.2      1  UNCH -0.0382
   7 C4       5.3188    -3.5162     2.7079 C.3      1  UNCH  0.1382
   8 C5       6.6838    -3.1661     3.2747 C.3      1  UNCH  0.0000
   9 C6       7.1754    -1.9886     2.4421 C.3      1  UNCH  0.1382
  10 H3       6.9476     1.9186     0.6084 H        1  UNCH  0.1800
  11 H1       3.0791    -2.9453     1.4923 H        1  UNCH  0.4000
  12 H2       3.3440    -1.3084     1.1299 H        1  UNCH  0.4000
  13 H41      4.6414    -3.8505     3.5003 H        1  UNCH  0.0000
  14 H42      5.3906    -4.3023     1.9481 H        1  UNCH  0.0000
  15 H51      6.5839    -2.8628     4.3252 H        1  UNCH  0.0000
  16 H52      7.3764    -4.0132     3.2456 H        1  UNCH  0.0000
  17 H61      7.7524    -1.3119     3.0793 H        1  UNCH  0.0000
  18 H62      7.8066    -2.3317     1.6146 H        1  UNCH  0.0000
@BOND
   1    1    4 2 
   2    2    4 1 
   3    2   10 1 
   4    3    6 1 
   5    3   11 1 
   6    3   12 1 
   7    4    5 1 
   8    5    6 2 
   9    5    9 1 
  10    6    7 1 
  11    7    8 1 
  12    7   13 1 
  13    7   14 1 
  14    8    9 1 
  15    8   15 1 
  16    8   16 1 
  17    9   17 1 
  18    9   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-IMINOCYCLOPENTANE-DITHIOIC ACID
@MOLECULE
DEGLUW
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -7.0655    -3.0586    13.4596 CL       1  DEGL -0.1990
   2 N1      -9.5673    -2.7463    13.5025 N.3      1  DEGL -0.7544
   3 N2      -8.8127    -4.6800    14.6042 N.2      1  DEGL -0.8334
   4 C1      -8.6274    -3.5633    13.9103 C.2      1  DEGL  0.9078
   5 C2     -10.1616    -5.1183    14.9949 C.3      1  DEGL  0.4895
   6 C3      -7.6713    -5.5292    15.0128 C.3      1  DEGL  0.4895
   7 H3     -10.5459    -2.8959    13.6839 H        1  DEGL  0.4500
   8 H4      -9.2827    -1.9268    12.9795 H        1  DEGL  0.4500
   9 H21    -10.6231    -4.3504    15.6227 H        1  DEGL  0.0000
  10 H22    -10.7648    -5.2755    14.0958 H        1  DEGL  0.0000
  11 H23    -10.1260    -6.0544    15.5588 H        1  DEGL  0.0000
  12 H31     -6.9997    -4.9543    15.6572 H        1  DEGL  0.0000
  13 H32     -8.0185    -6.4017    15.5737 H        1  DEGL  0.0000
  14 H33     -7.1420    -5.8837    14.1234 H        1  DEGL  0.0000
@BOND
   1    1    4 1 
   2    2    8 1 
   3    2    7 1 
   4    2    4 am
   5    3    6 1 
   6    3    5 1 
   7    3    4 2 
   8    5   11 1 
   9    5   10 1 
  10    5    9 1 
  11    6   14 1 
  12    6   13 1 
  13    6   12 1 
@SUBSTRUCTURE
   1  DEGL    1
@COMMENT
COMMENT N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE
@MOLECULE
DEGRIQ
   37    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -7.9857    -5.7114    17.0579 C.2      1  DEGR -0.1500
   2 C2      -6.5959    -5.7507    16.8925 C.2      1  DEGR -0.1435
   3 C3      -5.9181    -4.5743    16.5569 C.2      1  DEGR -0.1500
   4 C4      -6.6205    -3.3820    16.3672 C.2      1  DEGR -0.1500
   5 C5      -8.0109    -3.3379    16.5219 C.2      1  DEGR  0.1000
   6 C6      -8.8966    -1.8414    14.8803 C.3      1  DEGR  0.5126
   7 C7     -10.1023    -2.5606    14.3144 C.2      1  DEGR -0.1435
   8 C8     -10.3294    -2.5699    12.9286 C.2      1  DEGR -0.1500
   9 C9     -11.4422    -3.2273    12.3901 C.2      1  DEGR -0.1435
  10 C10    -12.3182    -3.8963    13.2509 C.2      1  DEGR -0.1500
  11 C11    -12.1011    -3.8854    14.6307 C.2      1  DEGR -0.1500
  12 C12    -11.0015    -3.2137    15.1772 C.2      1  DEGR  0.1000
  13 C13    -10.2021    -4.4947    17.0327 C.3      1  DEGR  0.5126
  14 C14     -8.6982    -4.5172    16.8627 C.2      1  DEGR -0.1435
  15 C15     -9.9814    -2.0971    17.0147 C.3      1  DEGR  0.7382
  16 C16     -5.8376    -7.0227    17.1305 C.3      1  DEGR  0.1435
  17 C17    -11.6576    -3.2664    10.9063 C.3      1  DEGR  0.1435
  18 N1      -8.7016    -2.1166    16.3161 N.3      1  DEGR -0.8382
  19 N2     -10.7987    -3.2239    16.5807 N.3      1  DEGR -0.8382
  20 H1      -8.5220    -6.6173    17.3332 H        1  DEGR  0.1500
  21 H3      -4.8368    -4.5751    16.4426 H        1  DEGR  0.1500
  22 H4      -6.0781    -2.4753    16.1130 H        1  DEGR  0.1500
  23 H61     -9.0607    -0.7626    14.7625 H        1  DEGR  0.0000
  24 H62     -8.0001    -2.0909    14.2981 H        1  DEGR  0.0000
  25 H8      -9.6286    -2.0652    12.2667 H        1  DEGR  0.1500
  26 H10    -13.1800    -4.4282    12.8551 H        1  DEGR  0.1500
  27 H11    -12.8013    -4.3953    15.2868 H        1  DEGR  0.1500
  28 H131   -10.4232    -4.6105    18.1015 H        1  DEGR  0.0000
  29 H132   -10.6530    -5.3547    16.5210 H        1  DEGR  0.0000
  30 H151   -10.5063    -1.1488    16.8309 H        1  DEGR  0.0000
  31 H152    -9.8253    -2.1309    18.1024 H        1  DEGR  0.0000
  32 H161    -4.9325    -7.0594    16.5151 H        1  DEGR  0.0000
  33 H162    -6.4450    -7.8946    16.8659 H        1  DEGR  0.0000
  34 H163    -5.5522    -7.0965    18.1844 H        1  DEGR  0.0000
  35 H171   -11.2785    -2.3547    10.4326 H        1  DEGR  0.0000
  36 H172   -12.7241    -3.3362    10.6677 H        1  DEGR  0.0000
  37 H173   -11.1414    -4.1300    10.4760 H        1  DEGR  0.0000
@BOND
   1    1    2 2 
   2    1   14 1 
   3    1   20 1 
   4    2    3 1 
   5    2   16 1 
   6    3    4 2 
   7    3   21 1 
   8    4    5 1 
   9    4   22 1 
  10    5   14 2 
  11    5   18 1 
  12    6    7 1 
  13    6   18 1 
  14    6   23 1 
  15    6   24 1 
  16    7    8 2 
  17    7   12 1 
  18    8    9 1 
  19    8   25 1 
  20    9   10 2 
  21    9   17 1 
  22   10   11 1 
  23   10   26 1 
  24   11   12 2 
  25   11   27 1 
  26   12   19 1 
  27   13   14 1 
  28   13   19 1 
  29   13   28 1 
  30   13   29 1 
  31   15   18 1 
  32   15   19 1 
  33   15   30 1 
  34   15   31 1 
  35   16   32 1 
  36   16   33 1 
  37   16   34 1 
  38   17   35 1 
  39   17   36 1 
  40   17   37 1 
@SUBSTRUCTURE
   1  DEGR    1
@COMMENT
COMMENT DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2
@MOLECULE
DEKRUG
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.8865    -4.6665    14.3584 N.3      1  CHGB -0.6602
   2 C1      -8.0729    -5.6408    13.3123 C.3      1  CHGB  0.3001
   3 C2      -6.6569    -4.1885    14.7514 C.2      1  CHGB  0.6900
   4 O2      -5.5627    -4.6332    14.4383 O.2      1  CHGB -0.5700
   5 N3      -6.8386    -3.1296    15.5767 N.3      1  CHGB -0.4900
   6 C4      -8.1605    -2.8053    15.6746 C.2      1  CHGB  0.5690
   7 O4      -8.5764    -1.8993    16.3862 O.2      1  CHGB -0.5700
   8 C5      -8.9540    -3.7643    14.7652 C.3      1  CHGB  0.7021
   9 C6      -9.6253    -3.0593    13.6166 C.2      1  CHGB  0.2890
  10 O6      -9.0375    -2.3974    12.7662 O.2      1  CHGB -0.5700
  11 N7     -10.9235    -3.3216    13.6742 N.3      1  CHGB -0.5600
  12 C8     -11.1332    -4.1376    14.7033 C.2      1  CHGB  0.5000
  13 O8     -12.2132    -4.5926    15.0578 O.2      1  CHGB -0.5700
  14 O9      -9.9888    -4.4773    15.3670 O.3      1  CHGB -0.4300
  15 H11     -7.1997    -6.2969    13.2543 H        1  CHGB  0.0000
  16 H12     -8.9619    -6.2404    13.5232 H        1  CHGB  0.0000
  17 H13     -8.1838    -5.1276    12.3532 H        1  CHGB  0.0000
  18 H3      -6.0961    -2.6200    16.0165 H        1  CHGB  0.3700
@BOND
   1    1    8 1 
   2    1    3 am
   3    1    2 1 
   4    2   17 1 
   5    2   16 1 
   6    2   15 1 
   7    3    5 am
   8    3    4 2 
   9    5   18 1 
  10    5    6 am
  11    6    8 1 
  12    6    7 2 
  13    8   14 1 
  14    8    9 1 
  15    9   11 am
  16    9   10 2 
  17   11   12 am
  18   12   14 1 
  19   12   13 2 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT METHYLAMMONIUM 1-METHYLCAFFOLIDE
@MOLECULE
DEMBIG
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.7445    -3.7916    15.2852 N.2      1  UNCH -0.1260
   2 N2      -7.1959    -4.2918    14.2766 N.2      1  UNCH -0.0620
   3 N3      -7.8642    -5.2231    13.5143 N.3      1  UNCH -0.2981
   4 C4      -9.1503    -5.6685    13.7609 C.2      1  UNCH  0.6390
   5 N5      -9.6756    -5.0675    14.8855 N.3      1  UNCH  0.2942
   6 C6     -10.9052    -5.2472    15.4531 C.2      1  UNCH  0.0365
   7 N7     -11.0541    -4.5019    16.5242 N.2      1  UNCH -0.5653
   8 C8      -9.8639    -3.7970    16.6614 C.2      1  UNCH  0.1412
   9 C810    -8.9977    -4.1502    15.6372 C.2      1  UNCH -0.0256
  10 C31     -7.1463    -5.7308    12.3511 C.3      1  UNCH  0.3001
  11 C32     -7.6457    -5.1541    11.0278 C.3      1  UNCH  0.2900
  12 CL1     -7.3227    -3.4060    10.9092 CL       1  UNCH -0.2900
  13 O4      -9.8096    -6.4774    13.1245 O.2      1  UNCH -0.5700
  14 C81     -9.6301    -2.8432    17.7476 C.2      1  UNCH  0.7160
  15 N82     -8.4226    -2.1978    17.7455 N.3      1  UNCH -0.8000
  16 O82    -10.4437    -2.5999    18.6336 O.2      1  UNCH -0.5700
  17 H1      -7.2815    -6.8190    12.3301 H        1  UNCH  0.0000
  18 H2      -6.0737    -5.5412    12.4793 H        1  UNCH  0.0000
  19 H3      -7.1324    -5.6356    10.1904 H        1  UNCH  0.0000
  20 H4      -8.7223    -5.2986    10.9008 H        1  UNCH  0.0000
  21 H5     -11.6409    -5.9287    15.0441 H        1  UNCH  0.1500
  22 H6      -8.2619    -1.5163    18.4738 H        1  UNCH  0.3700
  23 H7      -7.7280    -2.3242    17.0231 H        1  UNCH  0.3700
@BOND
   1    1    2 2 
   2    1    9 1 
   3    2    3 1 
   4    3    4 am
   5    3   10 1 
   6    4    5 am
   7    4   13 2 
   8    5    6 am
   9    5    9 1 
  10    6    7 2 
  11    6   21 1 
  12    7    8 1 
  13    8    9 2 
  14    8   14 1 
  15   10   11 1 
  16   10   17 1 
  17   10   18 1 
  18   11   12 1 
  19   11   19 1 
  20   11   20 1 
  21   14   15 am
  22   14   16 2 
  23   15   22 1 
  24   15   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ
@MOLECULE
DEPKEO
   19    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S10     -7.7634    -5.3978    15.5857 S.3      1  UNCH -0.2030
   2 C101    -7.5524    -3.6856    15.2249 C.2      1  UNCH  0.4115
   3 N1      -6.4222    -3.1211    15.7338 N.2      1  UNCH -0.6200
   4 C2      -6.2365    -1.8095    15.4717 C.2      1  UNCH  0.1600
   5 C3      -7.1379    -1.0738    14.7293 C.2      1  UNCH  0.1600
   6 N4      -8.2627    -1.6186    14.2179 N.2      1  UNCH -0.6200
   7 C41     -8.4605    -2.9398    14.4756 C.2      1  UNCH  0.3925
   8 O5      -9.6194    -3.4158    13.9246 O.3      1  UNCH -0.1650
   9 C51     -9.9885    -4.7232    14.0769 C.2      1  UNCH  0.0825
  10 C6     -11.1942    -5.0715    13.4619 C.2      1  UNCH -0.1500
  11 C7     -11.6684    -6.3752    13.5510 C.2      1  UNCH -0.1500
  12 C8     -10.9136    -7.2912    14.2578 C.2      1  UNCH  0.1600
  13 N9      -9.7459    -6.9869    14.8627 N.2      1  UNCH -0.6200
  14 C91     -9.2956    -5.7092    14.7669 C.2      1  UNCH  0.4115
  15 H2      -5.3355    -1.3647    15.8789 H        1  UNCH  0.1500
  16 H3      -6.9810    -0.0210    14.5235 H        1  UNCH  0.1500
  17 H6     -11.7621    -4.3238    12.9135 H        1  UNCH  0.1500
  18 H7     -12.6013    -6.6670    13.0815 H        1  UNCH  0.1500
  19 H8     -11.2338    -8.3243    14.3613 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1   14 1 
   3    2    3 2 
   4    2    7 1 
   5    3    4 1 
   6    4    5 2 
   7    4   15 1 
   8    5    6 1 
   9    5   16 1 
  10    6    7 2 
  11    7    8 1 
  12    8    9 1 
  13    9   10 2 
  14    9   14 1 
  15   10   11 1 
  16   10   17 1 
  17   11   12 2 
  18   11   18 1 
  19   12   13 1 
  20   12   19 1 
  21   13   14 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K)
@MOLECULE
DERZUV
   31    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.1769    -4.8550    15.2337 N.2      1  DERZ -0.4054
   2 C2      -7.2739    -4.1977    16.1202 C.2      1  DERZ  1.0110
   3 O2      -7.1854    -4.3829    17.3173 O.2      1  DERZ -0.5700
   4 N3      -6.5151    -3.3895    15.3349 N.3      1  DERZ -0.7301
   5 C4      -7.0502    -3.2524    13.9910 C.3      1  DERZ  0.4051
   6 C5      -8.0336    -4.4238    13.9687 C.2      1  DERZ  0.6038
   7 N6      -9.1688    -5.7276    15.7632 N.2      1  DERZ -0.2800
   8 C7     -10.3170    -5.0990    15.9082 C.2      1  DERZ  0.2500
   9 O7     -10.5943    -3.9086    15.5994 O.3      1  DERZ -0.8610
  10 C8     -11.4389    -6.0393    16.4914 C.3      1  DERZ  1.0810
  11 F81    -10.9924    -6.7913    17.5401 F        1  DERZ -0.3400
  12 F82    -11.8557    -6.9368    15.5444 F        1  DERZ -0.3400
  13 F83    -12.5599    -5.3994    16.9285 F        1  DERZ -0.3400
  14 C9      -7.7587    -1.9000    13.8887 C.3      1  DERZ  0.0000
  15 C10     -5.8936    -3.3856    13.0062 C.3      1  DERZ  0.0000
  16 N11     -8.6179    -4.9127    12.8496 N.3      1  DERZ -0.8334
  17 C12     -8.5077    -4.3355    11.5054 C.3      1  DERZ  0.4895
  18 C13     -9.4712    -6.1172    12.9432 C.3      1  DERZ  0.4895
  19 H3      -5.9521    -2.6942    15.8044 H        1  DERZ  0.3700
  20 H91     -7.0585    -1.0793    14.0843 H        1  DERZ  0.0000
  21 H92     -8.5672    -1.8152    14.6232 H        1  DERZ  0.0000
  22 H93     -8.1967    -1.7264    12.9041 H        1  DERZ  0.0000
  23 H101    -6.1908    -3.1614    11.9792 H        1  DERZ  0.0000
  24 H102    -5.0819    -2.6931    13.2597 H        1  DERZ  0.0000
  25 H103    -5.4763    -4.3989    13.0215 H        1  DERZ  0.0000
  26 H121    -8.4550    -3.2495    11.5397 H        1  DERZ  0.0000
  27 H122    -7.6248    -4.7466    11.0091 H        1  DERZ  0.0000
  28 H123    -9.3932    -4.5900    10.9135 H        1  DERZ  0.0000
  29 H131    -9.5625    -6.5822    11.9553 H        1  DERZ  0.0000
  30 H132   -10.4714    -5.8390    13.2801 H        1  DERZ  0.0000
  31 H133    -9.0106    -6.8650    13.5932 H        1  DERZ  0.0000
@BOND
   1    1    2 am
   2    1    6 2 
   3    1    7 1 
   4    2    3 2 
   5    2    4 am
   6    4    5 1 
   7    4   19 1 
   8    5    6 1 
   9    5   14 1 
  10    5   15 1 
  11    6   16 am
  12    7    8 2 
  13    8    9 1 
  14    8   10 1 
  15   10   11 1 
  16   10   12 1 
  17   10   13 1 
  18   14   20 1 
  19   14   21 1 
  20   14   22 1 
  21   15   23 1 
  22   15   24 1 
  23   15   25 1 
  24   16   17 1 
  25   16   18 1 
  26   17   26 1 
  27   17   27 1 
  28   17   28 1 
  29   18   29 1 
  30   18   30 1 
  31   18   31 1 
@SUBSTRUCTURE
   1  DERZ    1
@COMMENT
COMMENT 5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO
@MOLECULE
DESWUT
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.1153    -6.2943    17.3051 S.3      1  UNCH -0.0800
   2 C2      -7.9291    -6.6736    16.1353 C.2      1  UNCH  0.2281
   3 N3      -7.8764    -5.8877    15.0859 N.2      1  UNCH -0.5653
   4 C4      -8.8488    -4.8838    15.1976 C.2      1  UNCH  0.1412
   5 C5      -9.6135    -4.9506    16.3592 C.2      1  UNCH  0.1240
   6 N6     -10.6115    -4.1403    16.7818 N.3      1  UNCH -0.8840
   7 C7      -9.0289    -3.8675    14.1554 C.2      1  UNCH  0.8060
   8 O8      -9.9225    -3.0242    14.1735 O.2      1  UNCH -0.5700
   9 O9      -8.0965    -3.9698    13.1607 O.3      1  UNCH -0.4300
  10 C10     -8.2024    -3.0185    12.0944 C.3      1  UNCH  0.2800
  11 C11     -7.4611    -1.7442    12.4528 C.3      1  UNCH  0.0000
  12 H61    -11.0253    -3.4748    16.1263 H        1  UNCH  0.4000
  13 H62    -11.2451    -4.4569    17.5093 H        1  UNCH  0.4000
  14 H101    -7.7424    -3.4747    11.2117 H        1  UNCH  0.0000
  15 H102    -9.2496    -2.8165    11.8416 H        1  UNCH  0.0000
  16 H111    -6.4170    -1.9634    12.6993 H        1  UNCH  0.0000
  17 H112    -7.9025    -1.2667    13.3333 H        1  UNCH  0.0000
  18 H113    -7.4860    -1.0342    11.6214 H        1  UNCH  0.0000
  19 H2      -7.2632    -7.5179    16.2574 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    2   19 1 
   5    3    4 1 
   6    4    5 2 
   7    4    7 1 
   8    5    6 1 
   9    6   12 1 
  10    6   13 1 
  11    7    8 2 
  12    7    9 1 
  13    9   10 1 
  14   10   11 1 
  15   10   14 1 
  16   10   15 1 
  17   11   16 1 
  18   11   17 1 
  19   11   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
@MOLECULE
DESYOP
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N11     -7.1934    -3.8409    12.5785 N.1      1  UNCH -0.5571
   2 N21     -8.4774    -5.1940    15.4500 N.3      1  UNCH -0.9000
   3 C11     -7.8997    -3.9600    13.4921 C.1      1  UNCH  0.4921
   4 C21     -8.7805    -4.1387    14.6140 C.2      1  UNCH  0.1650
   5 C31     -9.8226    -3.3189    14.7969 C.2      1  UNCH -0.3000
   6 H211    -7.9771    -5.9525    14.9884 H        1  UNCH  0.4000
   7 H221    -9.2677    -5.5241    15.9970 H        1  UNCH  0.4000
   8 H311   -10.4925    -3.4350    15.6417 H        1  UNCH  0.1500
   9 H321   -10.0266    -2.4988    14.1139 H        1  UNCH  0.1500
@BOND
   1    1    3 3 
   2    2    4 1 
   3    2    6 1 
   4    2    7 1 
   5    3    4 1 
   6    4    5 2 
   7    5    8 1 
   8    5    9 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-AMINOPROPENENITRILE (AT 97DEG.K)
@MOLECULE
DEWHOC
   29    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.3676    -5.5806    14.0718 N.3      1  DEWH -0.4271
   2 N2      -8.5698    -6.0240    15.3507 N.2      1  DEWH -0.4920
   3 O1      -9.8035    -4.9686    18.5608 O.3      1  DEWH -0.6500
   4 O2      -9.0403    -6.9904    17.9272 O.2      1  DEWH -0.5700
   5 O3     -10.0331    -3.1710    16.7850 O.2      1  DEWH -0.5700
   6 O4     -10.2037    -0.6724    12.2356 O.3      1  DEWH -0.3625
   7 O5      -9.1683    -2.1606    10.6474 O.3      1  DEWH -0.3625
   8 C1      -9.3167    -5.8352    17.6563 C.2      1  DEWH  0.7200
   9 C2      -9.1309    -5.2607    16.2432 C.2      1  DEWH  0.4500
  10 C3      -9.5781    -3.8784    15.8931 C.2      1  DEWH  0.4838
  11 C4      -9.4570    -3.4459    14.5039 C.2      1  DEWH  0.0862
  12 C5      -9.9419    -2.1856    14.1234 C.2      1  DEWH -0.1500
  13 C6      -9.8013    -1.8386    12.8032 C.2      1  DEWH  0.0825
  14 C7      -9.7993    -0.8806    10.8657 C.3      1  DEWH  0.5600
  15 C8      -9.2115    -2.6873    11.9008 C.2      1  DEWH  0.0825
  16 C9      -8.7274    -3.9306    12.2675 C.2      1  DEWH -0.1500
  17 C10     -8.8426    -4.3457    13.6061 C.2      1  DEWH  0.1000
  18 C11     -7.7655    -6.5799    13.1758 C.3      1  DEWH  0.3691
  19 C12     -8.8366    -7.4193    12.4958 C.3      1  DEWH  0.0000
  20 H1     -10.0069    -4.0709    18.2009 H        1  DEWH  0.5000
  21 H5     -10.4088    -1.5108    14.8327 H        1  DEWH  0.1500
  22 H71    -10.6849    -0.8117    10.2237 H        1  DEWH  0.0000
  23 H72     -9.0954    -0.0894    10.5831 H        1  DEWH  0.0000
  24 H9      -8.2738    -4.5488    11.5020 H        1  DEWH  0.1500
  25 H111    -7.1040    -6.1142    12.4373 H        1  DEWH  0.0000
  26 H112    -7.1188    -7.2462    13.7617 H        1  DEWH  0.0000
  27 H121    -8.3737    -8.1793    11.8587 H        1  DEWH  0.0000
  28 H122    -9.4931    -6.8067    11.8703 H        1  DEWH  0.0000
  29 H123    -9.4628    -7.9303    13.2348 H        1  DEWH  0.0000
@BOND
   1    1   18 1 
   2    1   17 1 
   3    1    2 1 
   4    2    9 2 
   5    3   20 1 
   6    3    8 1 
   7    4    8 2 
   8    5   10 2 
   9    6   14 1 
  10    6   13 1 
  11    7   15 1 
  12    7   14 1 
  13    8    9 1 
  14    9   10 1 
  15   10   11 1 
  16   11   17 2 
  17   11   12 1 
  18   12   21 1 
  19   12   13 2 
  20   13   15 1 
  21   14   23 1 
  22   14   22 1 
  23   15   16 2 
  24   16   24 1 
  25   16   17 1 
  26   18   26 1 
  27   18   25 1 
  28   18   19 1 
  29   19   29 1 
  30   19   28 1 
  31   19   27 1 
@SUBSTRUCTURE
   1  DEWH    1
@COMMENT
COMMENT 1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB
@MOLECULE
DEWJEU
   36    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1     -8.0972    -2.0262    16.5258 SI       1  UNCH  0.5995
   2 N1      -8.5132    -3.2349    15.3353 N.3      1  UNCH -0.5580
   3 C1      -7.5744    -3.9060    14.5245 C.2      1  UNCH -0.0500
   4 C2      -9.8487    -3.6315    15.0982 C.2      1  UNCH -0.0500
   5 C3      -6.2557    -1.7532    16.5708 C.3      1  UNCH -0.0805
   6 C4      -8.6973    -2.6455    18.1795 C.3      1  UNCH -0.0805
   7 C5      -8.9706    -0.4497    16.0458 C.3      1  UNCH -0.0805
   8 H1      -6.5323    -3.6400    14.6647 H        1  UNCH  0.1500
   9 H2     -10.6078    -3.1409    15.7003 H        1  UNCH  0.1500
  10 H31     -5.7234    -2.6722    16.8345 H        1  UNCH  0.0000
  11 H32     -5.8811    -1.4053    15.6033 H        1  UNCH  0.0000
  12 H33     -5.9985    -0.9955    17.3176 H        1  UNCH  0.0000
  13 H41     -9.7831    -2.7801    18.1836 H        1  UNCH  0.0000
  14 H42     -8.2355    -3.6059    18.4281 H        1  UNCH  0.0000
  15 H43     -8.4449    -1.9351    18.9727 H        1  UNCH  0.0000
  16 H51     -8.6688    -0.1249    15.0453 H        1  UNCH  0.0000
  17 H52    -10.0568    -0.5808    16.0464 H        1  UNCH  0.0000
  18 H53     -8.7299     0.3544    16.7479 H        1  UNCH  0.0000
  19 C2B     -7.9193    -4.8359    13.6118 C.2      1  UNCH -0.0500
  20 C1B    -10.1936    -4.5614    14.1855 C.2      1  UNCH -0.0500
  21 N1B     -9.2548    -5.2325    13.3747 N.3      1  UNCH -0.5580
  22 H2B     -7.1602    -5.3265    13.0097 H        1  UNCH  0.1500
  23 H1B    -11.2357    -4.8274    14.0453 H        1  UNCH  0.1500
  24 SI1B    -9.6708    -6.4412    12.1842 SI       1  UNCH  0.5995
  25 C3B    -11.5123    -6.7142    12.1392 C.3      1  UNCH -0.0805
  26 C4B     -9.0707    -5.8219    10.5305 C.3      1  UNCH -0.0805
  27 C5B     -8.7974    -8.0177    12.6642 C.3      1  UNCH -0.0805
  28 H31B   -12.0446    -5.7952    11.8755 H        1  UNCH  0.0000
  29 H32B   -11.8869    -7.0621    13.1067 H        1  UNCH  0.0000
  30 H33B   -11.7695    -7.4719    11.3924 H        1  UNCH  0.0000
  31 H41B    -7.9849    -5.6873    10.5264 H        1  UNCH  0.0000
  32 H42B    -9.5325    -4.8615    10.2819 H        1  UNCH  0.0000
  33 H43B    -9.3231    -6.5323     9.7373 H        1  UNCH  0.0000
  34 H51B    -9.0992    -8.3425    13.6647 H        1  UNCH  0.0000
  35 H52B    -7.7112    -7.8866    12.6636 H        1  UNCH  0.0000
  36 H53B    -9.0381    -8.8218    11.9621 H        1  UNCH  0.0000
@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    3    8 1 
   8    3   19 2 
   9    4    9 1 
  10    4   20 2 
  11    5   10 1 
  12    5   11 1 
  13    5   12 1 
  14    6   13 1 
  15    6   14 1 
  16    6   15 1 
  17    7   16 1 
  18    7   17 1 
  19    7   18 1 
  20   19   21 1 
  21   19   22 1 
  22   20   21 1 
  23   20   23 1 
  24   21   24 1 
  25   24   25 1 
  26   24   26 1 
  27   24   27 1 
  28   25   28 1 
  29   25   29 1 
  30   25   30 1 
  31   26   31 1 
  32   26   32 1 
  33   26   33 1 
  34   27   34 1 
  35   27   35 1 
  36   27   36 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C)
@MOLECULE
DEXCIS
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -7.8012    -7.5904    15.3143 O.2      1  UNCH -0.5700
   2 C1      -8.2668    -6.9256    14.4220 C.2      1  UNCH  0.5770
   3 C2      -9.5295    -6.0902    14.1183 C.3      1  UNCH  0.0530
   4 C3      -8.6112    -5.4240    13.0420 C.3      1  UNCH  0.3330
   5 N1      -7.6995    -6.5714    13.2338 N.3      1  UNCH -0.6550
   6 C4     -10.0809    -5.2714    15.2727 C.3      1  UNCH  0.2800
   7 C5     -11.1254    -4.2773    14.7838 C.3      1  UNCH  0.0000
   8 O2     -10.7327    -6.1587    16.1822 O.3      1  UNCH -0.6800
   9 C6      -7.9553    -3.9911    13.2686 C.2      1  UNCH -0.1080
  10 C7      -8.2824    -2.9044    12.4304 C.2      1  UNCH -0.1500
  11 C8      -7.7267    -1.6333    12.6045 C.2      1  UNCH -0.1500
  12 C9      -6.8157    -1.4081    13.6293 C.2      1  UNCH -0.1500
  13 C10     -6.4614    -2.4529    14.4745 C.2      1  UNCH -0.1500
  14 C11     -7.0220    -3.7211    14.2929 C.2      1  UNCH -0.1500
  15 H2     -10.3161    -6.7129    13.6653 H        1  UNCH  0.0000
  16 H3      -9.0665    -5.4911    12.0430 H        1  UNCH  0.0000
  17 H1      -6.6884    -6.5562    13.2137 H        1  UNCH  0.3700
  18 H4      -9.2861    -4.7540    15.8190 H        1  UNCH  0.0000
  19 H15    -10.7067    -3.5487    14.0859 H        1  UNCH  0.0000
  20 H25    -11.9513    -4.7935    14.2812 H        1  UNCH  0.0000
  21 H35    -11.5618    -3.7342    15.6291 H        1  UNCH  0.0000
  22 H7      -8.9920    -3.0533    11.6174 H        1  UNCH  0.1500
  23 H8      -8.0059    -0.8222    11.9367 H        1  UNCH  0.1500
  24 H9      -6.3803    -0.4220    13.7672 H        1  UNCH  0.1500
  25 H10     -5.7468    -2.2857    15.2767 H        1  UNCH  0.1500
  26 H11     -6.7207    -4.5162    14.9742 H        1  UNCH  0.1500
  27 H5     -10.9177    -5.6630    16.9988 H        1  UNCH  0.4000
@BOND
   1    1    2 2 
   2    2    5 am
   3    2    3 1 
   4    3   15 1 
   5    3    6 1 
   6    3    4 1 
   7    4   16 1 
   8    4    9 1 
   9    4    5 1 
  10    5   17 1 
  11    6   18 1 
  12    6    8 1 
  13    6    7 1 
  14    7   21 1 
  15    7   20 1 
  16    7   19 1 
  17    8   27 1 
  18    9   14 1 
  19    9   10 2 
  20   10   22 1 
  21   10   11 1 
  22   11   23 1 
  23   11   12 2 
  24   12   24 1 
  25   12   13 1 
  26   13   25 1 
  27   13   14 2 
  28   14   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE
@MOLECULE
DEXGIW
   24    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.2196    -6.1743    15.7916 N.3      1  DEXC -0.4940
   2 C2      -8.6049    -7.4917    15.7750 C.2      1  DEXC  0.5690
   3 O2      -8.4520    -8.2164    16.7561 O.2      1  DEXC -0.5700
   4 C3      -9.3290    -7.9782    14.5342 C.3      1  DEXC  0.0610
   5 C4      -8.7936    -7.3297    13.2722 C.3      1  DEXC  0.2556
   6 N5      -8.6298    -5.9034    13.4621 N.3      1  DEXC  0.0476
   7 C6      -8.6649    -4.9279    12.5135 C.2      1  DEXC -0.3016
   8 C7      -8.3327    -3.7411    13.1363 C.2      1  DEXC -0.1500
   9 C8      -8.0849    -4.0119    14.5233 C.2      1  DEXC -0.0860
  10 C9      -8.3082    -5.3707    14.6781 C.2      1  DEXC -0.0876
  11 C10     -7.6873    -3.1130    15.6074 C.2      1  DEXC  0.7160
  12 O10     -7.4684    -3.5232    16.7448 O.2      1  DEXC -0.5700
  13 N11     -7.5728    -1.7910    15.2519 N.3      1  DEXC -0.4900
  14 C12     -7.2662    -0.7977    16.1345 C.2      1  DEXC  0.5700
  15 O13     -7.2404     0.3831    15.8092 O.2      1  DEXC -0.5700
  16 H1      -7.8574    -5.7883    16.6615 H        1  DEXC  0.3700
  17 H31     -9.2272    -9.0661    14.4626 H        1  DEXC  0.0000
  18 H32    -10.3922    -7.7435    14.6655 H        1  DEXC  0.0000
  19 H41     -9.4717    -7.4935    12.4287 H        1  DEXC  0.0000
  20 H42     -7.8039    -7.7245    13.0154 H        1  DEXC  0.0000
  21 H6      -8.9016    -5.1461    11.4796 H        1  DEXC  0.1500
  22 H7      -8.2657    -2.7897    12.6247 H        1  DEXC  0.1500
  23 H11     -7.7865    -1.4836    14.3179 H        1  DEXC  0.3700
  24 H12     -7.0506    -1.1406    17.1597 H        1  DEXC  0.0600
@BOND
   1    1    2 am
   2    1   10 1 
   3    1   16 1 
   4    2    3 2 
   5    2    4 1 
   6    4    5 1 
   7    4   17 1 
   8    4   18 1 
   9    5    6 1 
  10    5   19 1 
  11    5   20 1 
  12    6    7 1 
  13    6   10 1 
  14    7    8 2 
  15    7   21 1 
  16    8    9 1 
  17    8   22 1 
  18    9   10 2 
  19    9   11 1 
  20   11   12 2 
  21   11   13 am
  22   13   14 am
  23   13   23 1 
  24   14   15 2 
  25   14   24 1 
@SUBSTRUCTURE
   1  DEXC    1
@COMMENT
COMMENT N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8
@MOLECULE
DEZDUH
   20    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 F1      -8.7943    -2.3940    15.6023 F        1  DEXG -0.2980
   2 F2      -8.8106    -3.3839    12.4846 F        1  DEXG -0.2980
   3 F3      -6.4602    -4.9500    13.0359 F        1  DEXG -0.3400
   4 F4      -6.3885    -2.9849    14.0119 F        1  DEXG -0.3400
   5 F5     -11.2079    -2.6630    14.0337 F        1  DEXG -0.3400
   6 F6     -11.3325    -3.7008    15.9641 F        1  DEXG -0.3400
   7 C1      -9.1989    -3.5088    14.9700 C.3      1  DEXG  0.2980
   8 C2      -8.5172    -3.9705    13.6576 C.3      1  DEXG  0.2980
   9 C3      -7.0468    -4.1570    13.9562 C.3      1  DEXG  0.6800
  10 C4      -7.1267    -4.8387    15.3072 C.3      1  DEXG  0.0000
  11 C5      -8.6430    -4.8951    15.4438 C.3      1  DEXG  0.0000
  12 C6      -9.2506    -5.2994    14.0469 C.3      1  DEXG  0.0000
  13 C7     -10.7433    -4.9959    14.0691 C.3      1  DEXG  0.0000
  14 C8     -10.6913    -3.6576    14.7780 C.3      1  DEXG  0.6800
  15 H4      -6.6873    -5.8402    15.2960 H        1  DEXG  0.0000
  16 H4_     -6.6738    -4.2414    16.1036 H        1  DEXG  0.0000
  17 H5      -9.0689    -5.3469    16.3408 H        1  DEXG  0.0000
  18 H6      -8.9152    -6.2314    13.5897 H        1  DEXG  0.0000
  19 H7     -11.2974    -5.7481    14.6377 H        1  DEXG  0.0000
  20 H7_    -11.1521    -4.9168    13.0577 H        1  DEXG  0.0000
@BOND
   1    1    7 1 
   2    2    8 1 
   3    3    9 1 
   4    4    9 1 
   5    5   14 1 
   6    6   14 1 
   7    7    8 1 
   8    7   11 1 
   9    7   14 1 
  10    8    9 1 
  11    8   12 1 
  12    9   10 1 
  13   10   11 1 
  14   10   15 1 
  15   10   16 1 
  16   11   12 1 
  17   11   17 1 
  18   12   13 1 
  19   12   18 1 
  20   13   14 1 
  21   13   19 1 
  22   13   20 1 
@SUBSTRUCTURE
   1  DEXG    1
@COMMENT
COMMENT 1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10
@MOLECULE
DEZNIF
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.0618    -6.0341    11.9445 S.3      1  DEZN  1.1718
   2 O1      -7.8049    -5.6551    11.3259 O.3      1  DEZN -0.6500
   3 O2     -10.3368    -5.6294    11.3813 O.3      1  DEZN -0.6500
   4 N1      -8.9709    -6.1877    14.5684 N.2      1  DEZN -0.6210
   5 C2      -9.0163    -5.2868    13.6241 C.2      1  DEZN  0.4120
   6 C3      -9.0202    -3.7671    13.8321 C.3      1  DEZN  0.1992
   7 C4     -10.3908    -3.2994    14.2483 C.2      1  DEZN -0.2882
   8 C5     -10.7620    -2.5498    15.2961 C.2      1  DEZN -0.1500
   9 C6      -9.9340    -1.9702    16.3235 C.2      1  DEZN -0.1500
  10 C7      -8.7355    -2.4098    16.7332 C.2      1  DEZN -0.2882
  11 C8      -7.9460    -3.5526    16.1444 C.3      1  DEZN  0.2764
  12 C9      -8.5088    -4.8668    16.6008 C.2      1  DEZN -0.2882
  13 C10     -8.9447    -5.9215    15.9031 C.2      1  DEZN  0.0210
  14 C11     -7.7879    -3.3727    14.6377 C.3      1  DEZN  0.0000
  15 C12     -9.0747    -7.7870    12.2052 C.3      1  DEZN  0.1052
  16 H4     -11.1923    -3.6159    13.5772 H        1  DEZN  0.1500
  17 H5     -11.8222    -2.3136    15.3962 H        1  DEZN  0.1500
  18 H6     -10.3788    -1.1244    16.8469 H        1  DEZN  0.1500
  19 H7      -8.2582    -1.8857    17.5598 H        1  DEZN  0.1500
  20 H9      -8.5788    -4.9575    17.6858 H        1  DEZN  0.1500
  21 H10     -9.3089    -6.7625    16.4969 H        1  DEZN  0.1500
  22 H111    -6.9267    -3.9662    14.2991 H        1  DEZN  0.0000
  23 H112    -7.5288    -2.3281    14.4143 H        1  DEZN  0.0000
  24 H121    -9.9639    -8.0582    12.7769 H        1  DEZN  0.0000
  25 H122    -9.1062    -8.2707    11.2263 H        1  DEZN  0.0000
  26 H123    -8.1628    -8.0792    12.7289 H        1  DEZN  0.0000
  27 H1      -8.8657    -3.3485    12.8271 H        1  DEZN  0.0000
  28 H2      -6.9359    -3.4776    16.5714 H        1  DEZN  0.0000
@BOND
   1    1   15 1 
   2    1    5 1 
   3    1    3 1 
   4    1    2 1 
   5    4   13 1 
   6    4    5 2 
   7    5    6 1 
   8    6   27 1 
   9    6   14 1 
  10    6    7 1 
  11    7   16 1 
  12    7    8 2 
  13    8   17 1 
  14    8    9 1 
  15    9   18 1 
  16    9   10 2 
  17   10   19 1 
  18   10   11 1 
  19   11   28 1 
  20   11   14 1 
  21   11   12 1 
  22   12   20 1 
  23   12   13 2 
  24   13   21 1 
  25   14   23 1 
  26   14   22 1 
  27   15   26 1 
  28   15   25 1 
  29   15   24 1 
@SUBSTRUCTURE
   1  DEZN    1
@COMMENT
COMMENT 2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO
@MOLECULE
DEZXEL
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.7888    -3.5650    14.1345 N.3      1  DEZW -0.2780
   2 C2      -7.2122    -4.7534    14.5565 C.2      1  DEZW  0.2490
   3 C3      -7.7946    -5.8885    14.9749 C.2      1  DEZW -0.1500
   4 C4      -9.1781    -6.2335    15.1185 C.2      1  DEZW -0.1500
   5 C5     -10.2303    -5.4601    14.8530 C.2      1  DEZW -0.1500
   6 C6     -10.2157    -4.1069    14.3634 C.2      1  DEZW  0.1400
   7 C7      -9.1534    -3.3344    14.0696 C.2      1  DEZW -0.0292
   8 C8      -9.3075    -1.9314    13.5642 C.3      1  DEZW  0.4182
   9 O9      -7.9876    -1.4414    13.3691 O.3      1  DEZW -0.4300
  10 C10     -7.0994    -2.4248    13.7128 C.2      1  DEZW  0.7800
  11 O11     -5.8993    -2.2204    13.6226 O.2      1  DEZW -0.5700
  12 CL12    -5.4628    -4.8226    14.5578 CL       1  DEZW -0.1400
  13 CL13   -11.8329    -3.4517    14.1483 CL       1  DEZW -0.1400
  14 H1      -7.1408    -6.7140    15.2647 H        1  DEZW  0.1500
  15 H2      -9.3656    -7.2426    15.4860 H        1  DEZW  0.1500
  16 H3     -11.2140    -5.8976    15.0246 H        1  DEZW  0.1500
  17 H4      -9.8288    -1.8917    12.6025 H        1  DEZW  0.0000
  18 H5      -9.8059    -1.2813    14.2903 H        1  DEZW  0.0000
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1   10 am
   4    2    3 2 
   5    2   12 1 
   6    3    4 1 
   7    3   14 1 
   8    4    5 2 
   9    4   15 1 
  10    5    6 1 
  11    5   16 1 
  12    6    7 2 
  13    6   13 1 
  14    7    8 1 
  15    8    9 1 
  16    8   17 1 
  17    8   18 1 
  18    9   10 1 
  19   10   11 2 
@SUBSTRUCTURE
   1  DEZW    1
@COMMENT
COMMENT 4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE
@MOLECULE
DHOADS01
   28    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -5.9595    -4.4054    16.8947 C.2      1  DHOA  0.4700
   2 C2      -7.7116    -4.3609    15.5398 C.2      1  DHOA  0.1054
   3 C3      -7.5447    -3.0132    15.2656 C.2      1  DHOA  0.2272
   4 C4      -6.4617    -2.3730    15.8909 C.2      1  DHOA  0.4100
   5 C5      -9.2683    -3.6223    14.1590 C.2      1  DHOA  0.0365
   6 C6      -9.3761    -6.0703    14.7936 C.3      1  DHOA  0.6738
   7 C7     -10.3371    -6.3120    15.9033 C.2      1  DHOA -0.2882
   8 C8     -11.5033    -6.7361    15.4189 C.2      1  DHOA -0.2882
   9 C9     -11.4321    -6.8211    13.9370 C.3      1  DHOA  0.4182
  10 C10    -12.5246    -6.0290    13.2128 C.3      1  DHOA  0.2800
  11 N1      -5.6784    -3.0950    16.7246 N.2      1  DHOA -0.6200
  12 N2      -6.9585    -5.1276    16.3460 N.2      1  DHOA -0.5670
  13 N3      -6.1670    -1.0277    15.7125 N.3      1  DHOA -0.9000
  14 N4      -8.5297    -2.5607    14.4110 N.2      1  DHOA -0.5653
  15 N5      -8.8134    -4.7332    14.8180 N.3      1  DHOA  0.0476
  16 O1     -10.1456    -6.2510    13.5805 O.3      1  DHOA -0.5600
  17 O2     -12.3697    -6.1591    11.7990 O.3      1  DHOA -0.6800
  18 H1      -5.2944    -4.9456    17.5629 H        1  DHOA  0.1500
  19 H2      -5.6257    -0.6482    16.4774 H        1  DHOA  0.4000
  20 H3      -6.9511    -0.4843    15.3691 H        1  DHOA  0.4000
  21 H4     -10.1359    -3.6414    13.5116 H        1  DHOA  0.1500
  22 H5      -8.5555    -6.7955    14.7920 H        1  DHOA  0.0000
  23 H6     -10.0959    -6.1844    16.9489 H        1  DHOA  0.1500
  24 H7     -12.3662    -7.0113    16.0085 H        1  DHOA  0.1500
  25 H8     -11.4298    -7.8638    13.6004 H        1  DHOA  0.0000
  26 H9     -12.4661    -4.9612    13.4495 H        1  DHOA  0.0000
  27 H10    -13.5214    -6.3930    13.4801 H        1  DHOA  0.0000
  28 H11    -11.4290    -5.9775    11.6104 H        1  DHOA  0.4000
@BOND
   1    1   11 am
   2    1   12 2 
   3    1   18 1 
   4    2    3 2 
   5    2   12 1 
   6    2   15 1 
   7    3    4 1 
   8    3   14 1 
   9    4   11 2 
  10    4   13 am
  11    5   14 2 
  12    5   15 am
  13    5   21 1 
  14    6    7 1 
  15    6   15 1 
  16    6   16 1 
  17    6   22 1 
  18    7    8 2 
  19    7   23 1 
  20    8    9 1 
  21    8   24 1 
  22    9   10 1 
  23    9   16 1 
  24    9   25 1 
  25   10   17 1 
  26   10   26 1 
  27   10   27 1 
  28   13   19 1 
  29   13   20 1 
  30   17   28 1 
@SUBSTRUCTURE
   1  DHOA    1
@COMMENT
COMMENT 2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE
@MOLECULE
DICKIJ
   32    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -12.5709    -5.6752    14.0464 S.3      1  DICK -0.0800
   2 C2     -11.9375    -7.1530    14.5856 C.2      1  DICK -0.1100
   3 C3     -10.5709    -7.1971    14.4652 C.2      1  DICK -0.1500
   4 C4      -8.6465    -5.6515    13.6401 C.2      1  DICK -0.1435
   5 C5      -8.3550    -4.3895    13.0777 C.2      1  DICK -0.1500
   6 C6      -9.0349    -2.2111    12.2271 C.2      1  DICK -0.1500
   7 C7     -10.0354    -1.2812    11.9395 C.2      1  DICK -0.1500
   8 C8     -11.3666    -1.5851    12.2047 C.2      1  DICK -0.1500
   9 C9     -11.7031    -2.8209    12.7578 C.2      1  DICK -0.1500
  10 C10    -10.7013    -3.7729    13.0543 C.2      1  DICK  0.0000
  11 C11     -9.3518    -3.4603    12.7853 C.2      1  DICK  0.0000
  12 C12    -10.0051    -5.9910    13.9098 C.2      1  DICK  0.0000
  13 C13    -11.0082    -5.0522    13.6201 C.2      1  DICK  0.0400
  14 C14     -7.4880    -6.5667    13.9619 C.3      1  DICK  0.6575
  15 N15     -6.7413    -6.0113    15.0980 N.3      1  DICK -0.7640
  16 C16     -7.2938    -5.6059    16.2541 C.2      1  DICK  0.6500
  17 N17     -6.2965    -5.1755    17.0328 N.2      1  DICK -0.7000
  18 C18     -5.0896    -5.3006    16.3886 C.2      1  DICK  0.2000
  19 C19     -5.3642    -5.8351    15.1614 C.2      1  DICK  0.2000
  20 H2     -12.5976    -7.9242    14.9616 H        1  DICK  0.1500
  21 H3     -10.0075    -8.0749    14.7562 H        1  DICK  0.1500
  22 H5      -7.3169    -4.1308    12.8663 H        1  DICK  0.1500
  23 H6      -8.0036    -1.9456    12.0034 H        1  DICK  0.1500
  24 H7      -9.7765    -0.3189    11.5034 H        1  DICK  0.1500
  25 H8     -12.1464    -0.8618    11.9767 H        1  DICK  0.1500
  26 H9     -12.7538    -3.0281    12.9474 H        1  DICK  0.1500
  27 H141    -7.8137    -7.5737    14.2374 H        1  DICK  0.0000
  28 H142    -6.8274    -6.6560    13.0920 H        1  DICK  0.0000
  29 H16     -8.3464    -5.6186    16.5151 H        1  DICK  0.1500
  30 H17     -6.4299    -4.8006    17.9696 H        1  DICK  0.4500
  31 H18     -4.1923    -4.9909    16.8950 H        1  DICK  0.1500
  32 H19     -4.7557    -6.1131    14.3174 H        1  DICK  0.1500
@BOND
   1    1   13 1 
   2    1    2 1 
   3    2   20 1 
   4    2    3 2 
   5    3   21 1 
   6    3   12 1 
   7    4   14 1 
   8    4   12 1 
   9    4    5 2 
  10    5   22 1 
  11    5   11 1 
  12    6   23 1 
  13    6   11 1 
  14    6    7 2 
  15    7   24 1 
  16    7    8 1 
  17    8   25 1 
  18    8    9 2 
  19    9   26 1 
  20    9   10 1 
  21   10   13 1 
  22   10   11 2 
  23   12   13 2 
  24   14   28 1 
  25   14   27 1 
  26   14   15 1 
  27   15   19 1 
  28   15   16 am
  29   16   29 1 
  30   16   17 2 
  31   17   30 1 
  32   17   18 1 
  33   18   31 1 
  34   18   19 2 
  35   19   32 1 
@SUBSTRUCTURE
   1  DICK    1
@COMMENT
COMMENT 1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET
@MOLECULE
DICPUA
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.5308    -4.5876    15.5604 C.2      1  DICP -0.1360
   2 C2      -8.9774    -4.5488    16.8586 C.2      1  DICP  0.1388
   3 C3      -8.9185    -4.3371    14.2677 C.2      1  DICP  0.0540
   4 C4      -9.6485    -3.8016    13.1977 C.2      1  DICP -0.1500
   5 C5      -9.0325    -3.5559    11.9671 C.2      1  DICP -0.1500
   6 C6      -7.6805    -3.8387    11.7920 C.2      1  DICP -0.1500
   7 C7      -6.9418    -4.3676    12.8468 C.2      1  DICP -0.1500
   8 C8      -7.5557    -4.6141    14.0780 C.2      1  DICP -0.1500
   9 N1     -10.8180    -4.9373    15.7274 N.2      1  DICP  0.9530
  10 N2      -9.8615    -4.8542    17.8063 N.2      1  DICP -0.4097
  11 O1     -11.0555    -5.1119    17.1362 O.3      1  DICP -0.1171
  12 O2     -11.8000    -5.1445    14.9765 O.3      1  DICP -0.6330
  13 H2      -7.9668    -4.3055    17.1585 H        1  DICP  0.1500
  14 H4     -10.7056    -3.5600    13.2952 H        1  DICP  0.1500
  15 H5      -9.6124    -3.1432    11.1448 H        1  DICP  0.1500
  16 H6      -7.2043    -3.6485    10.8334 H        1  DICP  0.1500
  17 H7      -5.8866    -4.5920    12.7104 H        1  DICP  0.1500
  18 H8      -6.9504    -5.0378    14.8763 H        1  DICP  0.1500
@BOND
   1    1    9 2 
   2    1    3 1 
   3    1    2 1 
   4    2   13 1 
   5    2   10 2 
   6    3    8 1 
   7    3    4 2 
   8    4   14 1 
   9    4    5 1 
  10    5   15 1 
  11    5    6 2 
  12    6   16 1 
  13    6    7 1 
  14    7   17 1 
  15    7    8 2 
  16    8   18 1 
  17    9   12 1 
  18    9   11 1 
  19   10   11 1 
@SUBSTRUCTURE
   1  DICP    1
@COMMENT
COMMENT 3-PHENYL-FUROXAN
@MOLECULE
DICRAI
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.8263    -4.8273    13.7969 C.2      1  DICR  0.2348
   2 C2      -9.3025    -5.3471    12.5923 C.2      1  DICR -0.2320
   3 C3      -9.1706    -3.9484    14.7722 C.2      1  DICR  0.0540
   4 C4      -7.8518    -3.5066    14.5815 C.2      1  DICR -0.1500
   5 C5      -7.2355    -2.6689    15.5172 C.2      1  DICR -0.1500
   6 C6      -7.9275    -2.2616    16.6548 C.2      1  DICR -0.1500
   7 C7      -9.2358    -2.6902    16.8598 C.2      1  DICR -0.1500
   8 C8      -9.8526    -3.5272    15.9256 C.2      1  DICR -0.1500
   9 N1     -11.0867    -5.2549    13.9703 N.2      1  DICR -0.4097
  10 N2     -10.2529    -6.0933    12.0353 N.2      1  DICR  0.9530
  11 O1     -11.3996    -6.0579    12.8822 O.3      1  DICR -0.1171
  12 O2     -10.3318    -6.7715    10.9885 O.3      1  DICR -0.6330
  13 H2      -8.3371    -5.2193    12.1352 H        1  DICR  0.1500
  14 H4      -7.2766    -3.8007    13.7081 H        1  DICR  0.1500
  15 H5      -6.2134    -2.3342    15.3568 H        1  DICR  0.1500
  16 H6      -7.4479    -1.6106    17.3815 H        1  DICR  0.1500
  17 H7      -9.7802    -2.3748    17.7466 H        1  DICR  0.1500
  18 H8     -10.8768    -3.8466    16.1121 H        1  DICR  0.1500
@BOND
   1    1    9 2 
   2    1    3 1 
   3    1    2 1 
   4    2   13 1 
   5    2   10 2 
   6    3    8 1 
   7    3    4 2 
   8    4   14 1 
   9    4    5 1 
  10    5   15 1 
  11    5    6 2 
  12    6   16 1 
  13    6    7 1 
  14    7   17 1 
  15    7    8 2 
  16    8   18 1 
  17    9   11 1 
  18   10   12 1 
  19   10   11 1 
@SUBSTRUCTURE
   1  DICR    1
@COMMENT
COMMENT 4-PHENYL-FUROXAN
@MOLECULE
DICYIX
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1     -8.8615    -4.9244    14.3529 SI       1  UNCH  0.5885
   2 N1      -9.4136    -3.2968    14.6662 N.3      1  UNCH -0.8870
   3 C1     -10.3035    -5.9776    13.7947 C.3      1  UNCH -0.0805
   4 C2      -7.5566    -4.8706    13.0151 C.3      1  UNCH -0.0805
   5 C3      -8.1400    -5.6524    15.9180 C.3      1  UNCH -0.0805
   6 C4      -8.5337    -2.3210    15.3302 C.3      1  UNCH  0.2700
   7 C5     -10.2240    -2.5750    13.6714 C.3      1  UNCH  0.2700
   8 H11     -9.9904    -7.0176    13.6610 H        1  UNCH  0.0000
   9 H12    -10.7059    -5.6234    12.8410 H        1  UNCH  0.0000
  10 H13    -11.1096    -5.9592    14.5344 H        1  UNCH  0.0000
  11 H21     -7.1885    -5.8770    12.7941 H        1  UNCH  0.0000
  12 H22     -6.7039    -4.2588    13.3246 H        1  UNCH  0.0000
  13 H23     -7.9613    -4.4478    12.0906 H        1  UNCH  0.0000
  14 H31     -7.8526    -6.6963    15.7590 H        1  UNCH  0.0000
  15 H32     -8.8682    -5.6223    16.7342 H        1  UNCH  0.0000
  16 H33     -7.2481    -5.1037    16.2346 H        1  UNCH  0.0000
  17 H41     -8.0556    -2.7500    16.2183 H        1  UNCH  0.0000
  18 H42     -9.1008    -1.4531    15.6875 H        1  UNCH  0.0000
  19 H43     -7.7464    -1.9656    14.6549 H        1  UNCH  0.0000
  20 H51    -11.0403    -3.1986    13.2891 H        1  UNCH  0.0000
  21 H52     -9.6159    -2.2466    12.8202 H        1  UNCH  0.0000
  22 H53    -10.7044    -1.6941    14.1136 H        1  UNCH  0.0000
@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    3    8 1 
   8    3    9 1 
   9    3   10 1 
  10    4   11 1 
  11    4   12 1 
  12    4   13 1 
  13    5   14 1 
  14    5   15 1 
  15    5   16 1 
  16    6   17 1 
  17    6   18 1 
  18    6   19 1 
  19    7   20 1 
  20    7   21 1 
  21    7   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K)
@MOLECULE
DICYOD
   26    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -5.3010    -4.4329    12.0812 CL       1  UNCH -0.2090
   2 CL2     -7.4391    -6.9154    14.9544 CL       1  UNCH -0.2900
   3 CL3     -4.6791    -6.0335    15.0222 CL       1  UNCH -0.2900
   4 CL4     -8.9057    -3.9777    16.7426 CL       1  UNCH -0.2090
   5 O1      -6.6462    -6.6974    12.1508 O.2      1  UNCH -0.5700
   6 O2      -6.1464    -3.5389    15.4918 O.2      1  UNCH -0.5700
   7 N1      -8.0156    -3.9311    14.2448 N.2      1  UNCH -0.6610
   8 N2     -10.2633    -3.3268    14.5466 N.3      1  UNCH -0.7882
   9 C1      -6.1897    -5.7636    12.8106 C.2      1  UNCH  0.7180
  10 C2      -6.2952    -5.6693    14.3275 C.3      1  UNCH  0.7020
  11 C3      -6.8009    -4.2983    14.7816 C.2      1  UNCH  0.7200
  12 C4      -9.0270    -3.7240    15.0357 C.2      1  UNCH  0.7090
  13 C5     -11.4405    -3.0632    15.3776 C.3      1  UNCH  0.3691
  14 C6     -12.2352    -4.3405    15.6029 C.3      1  UNCH  0.0000
  15 C7     -10.4490    -3.1047    13.1077 C.3      1  UNCH  0.3691
  16 C8     -10.0147    -1.6993    12.7216 C.3      1  UNCH  0.0000
  17 H51    -12.0896    -2.3261    14.8882 H        1  UNCH  0.0000
  18 H52    -11.1653    -2.6074    16.3346 H        1  UNCH  0.0000
  19 H61    -11.6395    -5.1017    16.1157 H        1  UNCH  0.0000
  20 H62    -13.1197    -4.1331    16.2131 H        1  UNCH  0.0000
  21 H63    -12.5711    -4.7673    14.6520 H        1  UNCH  0.0000
  22 H71     -9.8882    -3.8448    12.5246 H        1  UNCH  0.0000
  23 H72    -11.5011    -3.2464    12.8319 H        1  UNCH  0.0000
  24 H81     -8.9550    -1.5343    12.9409 H        1  UNCH  0.0000
  25 H82    -10.1692    -1.5358    11.6506 H        1  UNCH  0.0000
  26 H83    -10.5899    -0.9447    13.2682 H        1  UNCH  0.0000
@BOND
   1    1    9 1 
   2    2   10 1 
   3    3   10 1 
   4    4   12 1 
   5    5    9 2 
   6    6   11 2 
   7    7   11 am
   8    7   12 2 
   9    8   12 am
  10    8   13 1 
  11    8   15 1 
  12    9   10 1 
  13   10   11 1 
  14   13   14 1 
  15   13   17 1 
  16   13   18 1 
  17   14   19 1 
  18   14   20 1 
  19   14   21 1 
  20   15   16 1 
  21   15   22 1 
  22   15   23 1 
  23   16   24 1 
  24   16   25 1 
  25   16   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY
@MOLECULE
DIDYOE
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -6.8944    -4.0996    12.9229 O.3      1  DICY -0.2170
   2 O2      -9.2472    -2.5331    15.2842 O.3      1  DICY -0.6800
   3 O3     -10.5417    -3.6012    13.2273 O.3      1  DICY -0.6800
   4 O4      -9.7867    -6.0140    15.8230 O.2      1  DICY -0.5700
   5 O5     -11.6523    -5.5483    14.5645 O.3      1  DICY -0.4300
   6 N2      -5.6741    -4.3547    13.5927 N.2      1  DICY -0.5130
   7 C3      -5.4455    -3.3350    14.3473 C.2      1  DICY  0.3290
   8 C4      -6.4561    -2.2575    14.2883 C.3      1  DICY  0.0610
   9 C5      -7.5668    -3.0385    13.6191 C.3      1  DICY  0.2800
  10 C6      -8.5840    -3.6243    14.6161 C.3      1  DICY  0.2800
  11 C7      -9.6336    -4.4907    13.8996 C.3      1  DICY  0.3410
  12 C8     -10.3303    -5.4232    14.9007 C.2      1  DICY  0.6590
  13 C9     -12.3880    -6.4113    15.4339 C.3      1  DICY  0.2800
  14 H2      -9.9595    -2.2501    14.6724 H        1  DICY  0.4000
  15 H3     -11.3066    -4.1532    12.9696 H        1  DICY  0.4000
  16 H31     -4.5460    -3.2314    14.9697 H        1  DICY  0.0600
  17 H41     -6.6955    -1.8643    15.2776 H        1  DICY  0.0000
  18 H42     -6.0640    -1.4558    13.6558 H        1  DICY  0.0000
  19 H5      -8.0788    -2.3983    12.8915 H        1  DICY  0.0000
  20 H6      -8.0546    -4.2120    15.3745 H        1  DICY  0.0000
  21 H7      -9.1803    -5.1425    13.1452 H        1  DICY  0.0000
  22 H91    -13.4283    -6.4234    15.0973 H        1  DICY  0.0000
  23 H92    -12.3610    -6.0354    16.4615 H        1  DICY  0.0000
  24 H93    -11.9949    -7.4314    15.3820 H        1  DICY  0.0000
@BOND
   1    1    6 1 
   2    1    9 1 
   3    2   10 1 
   4    2   14 1 
   5    3   11 1 
   6    3   15 1 
   7    4   12 2 
   8    5   12 1 
   9    5   13 1 
  10    6    7 2 
  11    7    8 1 
  12    7   16 1 
  13    8    9 1 
  14    8   17 1 
  15    8   18 1 
  16    9   10 1 
  17    9   19 1 
  18   10   11 1 
  19   10   20 1 
  20   11   12 1 
  21   11   21 1 
  22   13   22 1 
  23   13   23 1 
  24   13   24 1 
@SUBSTRUCTURE
   1  DICY    1
@COMMENT
COMMENT 5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE
@MOLECULE
DIFSIU
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.2039    -6.0338    16.1421 S.2      1  DIFS  0.3720
   2 O1     -10.0973    -5.8316    17.3328 O.2      1  DIFS -0.5000
   3 O2      -8.1189    -6.9886    13.3890 O.3      1  DIFS -0.5200
   4 O3      -7.5563    -5.0346    12.5457 O.2      1  DIFS -0.5200
   5 O4      -6.4202    -7.0676    16.6847 O.3      1  DIFS -0.5200
   6 O5      -5.1654    -6.2858    15.0584 O.2      1  DIFS -0.5200
   7 N1      -8.3499    -5.8122    13.0893 N.2      1  DIFS  0.9070
   8 N2      -6.0380    -6.1671    15.9281 N.2      1  DIFS  0.9070
   9 C1     -10.1446    -5.3449    14.7348 C.2      1  DIFS  0.0640
  10 C2      -9.6565    -5.2875    13.4217 C.2      1  DIFS  0.1330
  11 C3     -10.4043    -4.7284    12.3728 C.2      1  DIFS -0.1500
  12 C4     -11.6803    -4.2348    12.6311 C.2      1  DIFS -0.1500
  13 C5     -12.2007    -4.3049    13.9217 C.2      1  DIFS -0.1500
  14 C6     -11.4432    -4.8570    14.9611 C.2      1  DIFS -0.1500
  15 C7      -8.0099    -4.6643    16.2499 C.2      1  DIFS  0.0640
  16 C8      -6.6255    -4.8451    16.1003 C.2      1  DIFS  0.1330
  17 C9      -5.7377    -3.7565    16.1452 C.2      1  DIFS -0.1500
  18 C10     -6.2301    -2.4730    16.3717 C.2      1  DIFS -0.1500
  19 C11     -7.5957    -2.2792    16.5662 C.2      1  DIFS -0.1500
  20 C12     -8.4762    -3.3641    16.5131 C.2      1  DIFS -0.1500
  21 H3     -10.0039    -4.6821    11.3615 H        1  DIFS  0.1500
  22 H4     -12.2737    -3.8032    11.8276 H        1  DIFS  0.1500
  23 H5     -13.2024    -3.9301    14.1250 H        1  DIFS  0.1500
  24 H6     -11.8817    -4.8987    15.9582 H        1  DIFS  0.1500
  25 H9      -4.6662    -3.9025    16.0162 H        1  DIFS  0.1500
  26 H10     -5.5481    -1.6261    16.4126 H        1  DIFS  0.1500
  27 H11     -7.9790    -1.2803    16.7660 H        1  DIFS  0.1500
  28 H12     -9.5359    -3.1841    16.6898 H        1  DIFS  0.1500
@BOND
   1    1    2 2 
   2    1    9 1 
   3    1   15 1 
   4    3    7 1 
   5    4    7 2 
   6    5    8 1 
   7    6    8 2 
   8    7   10 1 
   9    8   16 1 
  10    9   10 2 
  11    9   14 1 
  12   10   11 1 
  13   11   12 2 
  14   11   21 1 
  15   12   13 1 
  16   12   22 1 
  17   13   14 2 
  18   13   23 1 
  19   14   24 1 
  20   15   16 2 
  21   15   20 1 
  22   16   17 1 
  23   17   18 2 
  24   17   25 1 
  25   18   19 1 
  26   18   26 1 
  27   19   20 2 
  28   19   27 1 
  29   20   28 1 
@SUBSTRUCTURE
   1  DIFS    1
@COMMENT
COMMENT 2,2'-DINITRODIPHENYL-SULFOXIDE
@MOLECULE
DIGCOL
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.0965    -6.9765    16.0985 S.2      1  CHGB -0.7500
   2 S2      -9.0941    -4.1561    17.1177 S.3      1  CHGB -0.7500
   3 N1      -9.0955    -4.9251    14.5566 N.3      1  CHGB -0.6660
   4 C1      -9.0953    -5.2913    15.8447 C.2      1  CHGB  0.7960
   5 H1      -9.0962    -5.5801    13.7765 H        1  CHGB  0.3700
   6 N1E     -9.0946    -3.5424    14.1539 N.3      1  CHGB -0.6660
   7 C1E     -9.0948    -3.1762    12.8658 C.2      1  CHGB  0.7960
   8 H1E     -9.0939    -2.8874    14.9340 H        1  CHGB  0.3700
   9 S1E     -9.0937    -1.4910    12.6120 S.2      1  CHGB -0.7500
  10 S2E     -9.0961    -4.3114    11.5928 S.3      1  CHGB -0.7500
@BOND
   1    1    4 2 
   2    2    4 1 
   3    3    4 1 
   4    3    5 1 
   5    3    6 1 
   6    6    7 1 
   7    6    8 1 
   8    7    9 2 
   9    7   10 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C)
@MOLECULE
DIGCUR
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S11    -10.1154    -4.1451    18.0250 S.2      1  UNCH -0.3800
   2 S21    -12.1833    -3.2549    16.0275 S.3      1  UNCH -0.3710
   3 S31    -10.4176    -5.5083    15.3431 S.3      1  UNCH -0.3710
   4 C11    -13.5636    -4.2090    16.6988 C.3      1  UNCH  0.2300
   5 C21    -10.8604    -4.2950    16.5359 C.2      1  UNCH  0.6620
   6 C31     -8.8069    -4.8621    14.7827 C.3      1  UNCH  0.2300
   7 H11    -14.5020    -3.7056    16.4513 H        1  UNCH  0.0000
   8 H21    -13.4889    -4.2850    17.7868 H        1  UNCH  0.0000
   9 H31    -13.5856    -5.2133    16.2674 H        1  UNCH  0.0000
  10 H41     -8.1585    -4.6815    15.6460 H        1  UNCH  0.0000
  11 H51     -8.3501    -5.6660    14.1974 H        1  UNCH  0.0000
  12 C31A    -8.9611    -3.6055    13.9276 C.3      1  UNCH  0.2300
  13 S31A    -7.3504    -2.9593    13.3672 S.3      1  UNCH -0.3710
  14 H41A    -9.6095    -3.7861    13.0643 H        1  UNCH  0.0000
  15 H51A    -9.4179    -2.8016    14.5130 H        1  UNCH  0.0000
  16 C21A    -6.9076    -4.1727    12.1745 C.2      1  UNCH  0.6620
  17 S11A    -7.6526    -4.3225    10.6854 S.2      1  UNCH -0.3800
  18 S21A    -5.5847    -5.2127    12.6829 S.3      1  UNCH -0.3710
  19 C11A    -4.2044    -4.2586    12.0115 C.3      1  UNCH  0.2300
  20 H11A    -3.2660    -4.7621    12.2590 H        1  UNCH  0.0000
  21 H21A    -4.2791    -4.1827    10.9235 H        1  UNCH  0.0000
  22 H31A    -4.1824    -3.2543    12.4429 H        1  UNCH  0.0000
@BOND
   1    1    5 2 
   2    2    4 1 
   3    2    5 1 
   4    3    5 1 
   5    3    6 1 
   6    4    7 1 
   7    4    8 1 
   8    4    9 1 
   9    6   10 1 
  10    6   11 1 
  11    6   12 1 
  12   12   13 1 
  13   12   14 1 
  14   12   15 1 
  15   13   16 1 
  16   16   17 2 
  17   16   18 1 
  18   18   19 1 
  19   19   20 1 
  20   19   21 1 
  21   19   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C)
@MOLECULE
DIGLEK
   40    42    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -12.2753    -0.2064    12.1836 O.2      1  UNCH -0.5700
   2 O2     -10.0720     0.3003    12.6672 O.3      1  UNCH -0.4079
   3 O11    -10.1583    -3.4046    15.6885 O.2      1  UNCH -0.5700
   4 O13     -9.1448    -5.7749    16.0211 O.3      1  UNCH -0.5325
   5 O14     -9.2713    -8.3652    15.3048 O.3      1  UNCH -0.5325
   6 O15     -5.5756    -6.7050    15.0596 O.3      1  UNCH -0.5200
   7 O16     -5.1802    -5.3432    16.7334 O.2      1  UNCH -0.5200
   8 N1     -10.8338    -2.7820    13.5930 N.3      1  UNCH -0.6550
   9 N2      -5.6339    -5.5949    15.6074 N.2      1  UNCH  0.9070
  10 C1     -11.2436    -0.3707    12.7930 C.2      1  UNCH  0.6670
  11 C2     -10.7049    -1.3299    13.8784 C.3      1  UNCH  0.2780
  12 C3      -9.3592    -0.6389    13.5410 C.3      1  UNCH  0.2579
  13 C4      -8.2526    -1.3160    12.7286 C.3      1  UNCH  0.1435
  14 C5      -7.5609    -2.4216    13.4918 C.2      1  UNCH -0.1435
  15 C6      -6.9860    -2.1917    14.7508 C.2      1  UNCH -0.1500
  16 C7      -6.3539    -3.2268    15.4457 C.2      1  UNCH -0.1500
  17 C8      -6.2772    -4.5005    14.8706 C.2      1  UNCH  0.1330
  18 C9      -6.8143    -4.7387    13.6011 C.2      1  UNCH -0.1500
  19 C10     -7.4484    -3.6987    12.9165 C.2      1  UNCH -0.1500
  20 C11    -10.5537    -3.7167    14.5670 C.2      1  UNCH  0.5438
  21 C12    -10.6743    -5.1548    14.2137 C.2      1  UNCH  0.0862
  22 C13     -9.9448    -6.0986    14.9509 C.2      1  UNCH  0.0825
  23 C14    -10.0006    -7.4471    14.6054 C.2      1  UNCH  0.0825
  24 C15    -10.7930    -7.8843    13.5539 C.2      1  UNCH -0.1500
  25 C16    -11.5488    -6.9582    12.8362 C.2      1  UNCH -0.1500
  26 C17    -11.4938    -5.5976    13.1631 C.2      1  UNCH -0.1500
  27 H2     -11.1040    -1.0735    14.8672 H        1  UNCH  0.0000
  28 H3      -8.9521    -0.0886    14.3997 H        1  UNCH  0.0000
  29 H41     -7.4962    -0.5753    12.4406 H        1  UNCH  0.0000
  30 H42     -8.6702    -1.7116    11.7940 H        1  UNCH  0.0000
  31 H6      -7.0254    -1.2061    15.2106 H        1  UNCH  0.1500
  32 H7      -5.9321    -3.0247    16.4283 H        1  UNCH  0.1500
  33 H9      -6.7574    -5.7229    13.1398 H        1  UNCH  0.1500
  34 H10     -7.8596    -3.8988    11.9285 H        1  UNCH  0.1500
  35 H15    -10.8288    -8.9413    13.3045 H        1  UNCH  0.1500
  36 H16    -12.1874    -7.2995    12.0242 H        1  UNCH  0.1500
  37 H17    -12.1204    -4.9129    12.5995 H        1  UNCH  0.1500
  38 H1     -11.0971    -3.0842    12.6625 H        1  UNCH  0.3700
  39 H14     -8.7795    -7.8472    15.9741 H        1  UNCH  0.4500
  40 H13     -9.3378    -4.8376    16.2569 H        1  UNCH  0.4500
@BOND
   1    1   10 2 
   2    2   10 1 
   3    2   12 1 
   4    3   20 2 
   5    4   22 1 
   6    4   40 1 
   7    5   23 1 
   8    5   39 1 
   9    6    9 1 
  10    7    9 2 
  11    8   11 1 
  12    8   20 am
  13    8   38 1 
  14    9   17 1 
  15   10   11 1 
  16   11   12 1 
  17   11   27 1 
  18   12   13 1 
  19   12   28 1 
  20   13   14 1 
  21   13   29 1 
  22   13   30 1 
  23   14   15 2 
  24   14   19 1 
  25   15   16 1 
  26   15   31 1 
  27   16   17 2 
  28   16   32 1 
  29   17   18 1 
  30   18   19 2 
  31   18   33 1 
  32   19   34 1 
  33   20   21 1 
  34   21   22 2 
  35   21   26 1 
  36   22   23 1 
  37   23   24 2 
  38   24   25 1 
  39   24   35 1 
  40   25   26 2 
  41   25   36 1 
  42   26   37 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT OBAFLUORIN ACETONITRILE SOLVATE
@MOLECULE
DIHTET
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O4      -8.5879    -1.4392    16.4621 O.2      1  UNCH -0.5700
   2 O7      -8.9131    -4.7449    12.1891 O.2      1  UNCH -0.5700
   3 N1      -9.0830    -5.7237    15.0127 N.3      1  UNCH  0.3140
   4 N2      -9.1122    -5.7639    16.3636 N.2      1  UNCH -0.7068
   5 C3      -8.9633    -4.4855    16.7296 C.2      1  UNCH  0.1388
   6 C4      -8.6644    -2.2081    15.5149 C.2      1  UNCH  0.6416
   7 C5      -8.5804    -1.7271    14.1010 C.2      1  UNCH -0.1356
   8 C6      -8.6576    -2.5225    13.0134 C.2      1  UNCH -0.1238
   9 C7      -8.8414    -4.0108    13.1666 C.2      1  UNCH  0.6406
  10 C8      -8.9206    -4.4606    14.5251 C.2      1  UNCH -0.2366
  11 C9      -8.8395    -3.6318    15.6237 C.2      1  UNCH -0.0860
  12 C10     -9.2179    -6.9449    14.2537 C.3      1  UNCH  0.2556
  13 C11     -8.5698    -2.0081    11.6114 C.3      1  UNCH  0.1382
  14 H1      -8.9516    -4.2334    17.7831 H        1  UNCH  0.1500
  15 H2      -8.4482    -0.6538    14.0094 H        1  UNCH  0.1500
  16 H3      -9.4845    -2.2443    11.0579 H        1  UNCH  0.0000
  17 H4      -7.7193    -2.4590    11.0897 H        1  UNCH  0.0000
  18 H5      -8.4371    -0.9213    11.5843 H        1  UNCH  0.0000
  19 H6      -9.3329    -7.7888    14.9390 H        1  UNCH  0.0000
  20 H7      -8.3164    -7.0788    13.6511 H        1  UNCH  0.0000
  21 H8     -10.1033    -6.8614    13.6189 H        1  UNCH  0.0000
@BOND
   1    1    6 2 
   2    2    9 2 
   3    3    4 1 
   4    3   10 1 
   5    3   12 1 
   6    4    5 2 
   7    5   11 1 
   8    5   14 1 
   9    6    7 1 
  10    6   11 1 
  11    7    8 2 
  12    7   15 1 
  13    8    9 1 
  14    8   13 1 
  15    9   10 1 
  16   10   11 2 
  17   12   19 1 
  18   12   20 1 
  19   12   21 1 
  20   13   16 1 
  21   13   17 1 
  22   13   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE
@MOLECULE
DIKGAF
   25    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1    -12.0879    -5.6056    14.4091 CL       1  DIHW -0.2900
   2 CL2    -10.8745    -4.9325    17.0045 CL       1  DIHW -0.2900
   3 CL3    -10.9273    -7.6611    16.0732 CL       1  DIHW -0.2900
   4 S1      -9.7323    -3.1525    13.9596 S.3      1  DIHW  1.3390
   5 O1      -8.6431    -6.6932    14.5797 O.2      1  DIHW -0.5700
   6 O2     -10.4460    -2.4367    14.9856 O.3      1  DIHW -0.6500
   7 O3     -10.3134    -3.5749    12.7100 O.3      1  DIHW -0.6500
   8 N1      -8.9063    -4.4228    14.6450 N.3      1  DIHW -0.6813
   9 C1      -8.0489    -2.5954    13.7855 C.3      1  DIHW  0.0990
  10 C2      -7.6010    -4.0949    13.9745 C.3      1  DIHW  0.3070
  11 C3      -7.7005    -1.8476    12.5128 C.3      1  DIHW  0.0000
  12 C4      -6.4467    -4.2321    14.9663 C.3      1  DIHW  0.0000
  13 C5      -7.3316    -4.8773    12.6870 C.3      1  DIHW  0.0000
  14 C6      -9.3811    -5.7483    14.8583 C.2      1  DIHW  0.7453
  15 C7     -10.7650    -5.9467    15.5403 C.3      1  DIHW  0.9310
  16 H1      -7.7880    -1.9649    14.6479 H        1  DIHW  0.0000
  17 H2      -8.0162    -2.3872    11.6150 H        1  DIHW  0.0000
  18 H4      -6.2518    -5.2827    15.2072 H        1  DIHW  0.0000
  19 H5      -7.0486    -5.9145    12.8921 H        1  DIHW  0.0000
  20 H6      -5.5267    -3.8077    14.5496 H        1  DIHW  0.0000
  21 H7      -6.6568    -3.7107    15.9071 H        1  DIHW  0.0000
  22 H8      -6.4954    -4.4308    12.1368 H        1  DIHW  0.0000
  23 H9      -8.1950    -4.8957    12.0157 H        1  DIHW  0.0000
  24 H3      -6.6200    -1.6847    12.4485 H        1  DIHW  0.0000
  25 H10     -8.1877    -0.8672    12.4998 H        1  DIHW  0.0000
@BOND
   1    1   15 1 
   2    2   15 1 
   3    3   15 1 
   4    4    6 1 
   5    4    7 1 
   6    4    8 1 
   7    4    9 1 
   8    5   14 2 
   9    8   10 1 
  10    8   14 am
  11    9   10 1 
  12    9   11 1 
  13    9   16 1 
  14   10   12 1 
  15   10   13 1 
  16   11   17 1 
  17   11   24 1 
  18   11   25 1 
  19   12   18 1 
  20   12   20 1 
  21   12   21 1 
  22   13   19 1 
  23   13   22 1 
  24   13   23 1 
  25   14   15 1 
@SUBSTRUCTURE
   1  DIHW    1
@COMMENT
COMMENT 3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO
@MOLECULE
DIKGEJ
   25    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -7.7141    -3.9600    12.6677 S.3      1  UNCH  1.3828
   2 CL1    -11.7442    -6.0239    12.5902 CL       1  UNCH -0.2900
   3 CL2    -11.2592    -6.3194    15.4392 CL       1  UNCH -0.2900
   4 CL3    -12.3965    -3.8337    14.3898 CL       1  UNCH -0.2900
   5 O1      -9.4398    -3.9689    15.0950 O.3      1  UNCH -0.4300
   6 O2      -6.7178    -5.0046    12.7831 O.3      1  UNCH -0.6500
   7 O3      -7.7513    -3.1211    11.4865 O.3      1  UNCH -0.6500
   8 N1      -9.1634    -4.6162    12.8501 N.2      1  UNCH -0.6380
   9 C1     -11.2538    -5.1686    14.0736 C.3      1  UNCH  0.9310
  10 C2      -9.8437    -4.5700    13.9422 C.2      1  UNCH  0.5390
  11 C3      -8.0661    -3.5709    15.3121 C.3      1  UNCH  0.2800
  12 C4      -7.5442    -2.8710    14.0598 C.3      1  UNCH  0.1052
  13 C5      -6.1158    -2.3393    14.1511 C.3      1  UNCH  0.0000
  14 C6      -8.1361    -2.5743    16.4838 C.3      1  UNCH  0.0000
  15 C7      -7.2850    -4.8030    15.7893 C.3      1  UNCH  0.0000
  16 H71     -7.3651    -5.6421    15.0932 H        1  UNCH  0.0000
  17 H51     -6.0164    -1.5894    14.9410 H        1  UNCH  0.0000
  18 H61     -8.7000    -1.6778    16.2010 H        1  UNCH  0.0000
  19 H52     -5.3923    -3.1376    14.3423 H        1  UNCH  0.0000
  20 H53     -5.8231    -1.8600    13.2102 H        1  UNCH  0.0000
  21 H62     -7.1431    -2.2685    16.8270 H        1  UNCH  0.0000
  22 H72     -7.7035    -5.1777    16.7317 H        1  UNCH  0.0000
  23 H63     -8.6698    -3.0114    17.3364 H        1  UNCH  0.0000
  24 H73     -6.2277    -4.5809    15.9592 H        1  UNCH  0.0000
  25 H4      -8.2083    -2.0273    13.8241 H        1  UNCH  0.0000
@BOND
   1    1    6 1 
   2    1    7 1 
   3    1    8 1 
   4    1   12 1 
   5    2    9 1 
   6    3    9 1 
   7    4    9 1 
   8    5   10 1 
   9    5   11 1 
  10    8   10 2 
  11    9   10 1 
  12   11   12 1 
  13   11   14 1 
  14   11   15 1 
  15   12   13 1 
  16   12   25 1 
  17   13   17 1 
  18   13   19 1 
  19   13   20 1 
  20   14   18 1 
  21   14   21 1 
  22   14   23 1 
  23   15   16 1 
  24   15   22 1 
  25   15   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX
@MOLECULE
DIKWID
   38    41    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -7.7533    -3.5910    13.7696 C.3      1  UNCH  0.5500
   2 C2      -6.5054    -2.8818    13.2225 C.3      1  UNCH  0.0000
   3 C3      -6.8487    -1.7844    12.2162 C.3      1  UNCH  0.0000
   4 C4      -7.8212    -0.7700    12.8034 C.3      1  UNCH  0.0000
   5 C5      -9.0981    -1.4439    13.2928 C.3      1  UNCH  0.0000
   6 C6      -8.8015    -2.5483    14.3208 C.3      1  UNCH  0.2700
   7 C7      -9.8434    -4.4392    15.4395 C.3      1  UNCH  0.2700
   8 C8     -11.1750    -5.2035    15.5432 C.3      1  UNCH  0.0000
   9 C9     -11.0165    -6.5208    16.2954 C.3      1  UNCH  0.0000
  10 C10     -9.9424    -7.4020    15.6699 C.3      1  UNCH  0.0000
  11 C11     -8.6035    -6.6719    15.5783 C.3      1  UNCH  0.0000
  12 C12     -8.6983    -5.3436    14.8020 C.3      1  UNCH  0.5400
  13 N1     -10.1062    -3.1730    14.6917 N.3      1  UNCH -0.9000
  14 N2      -7.4368    -4.5665    14.8455 N.3      1  UNCH -0.6400
  15 N3      -8.9414    -5.5624    13.3559 N.3      1  UNCH -0.7300
  16 O1      -8.4124    -4.3321    12.7193 O.3      1  UNCH -0.1800
  17 O2      -6.3757    -5.4431    14.3419 O.3      1  UNCH -0.3000
  18 H12     -5.9352    -2.4404    14.0499 H        1  UNCH  0.0000
  19 H22     -5.8470    -3.5973    12.7149 H        1  UNCH  0.0000
  20 H13     -7.2825    -2.2316    11.3135 H        1  UNCH  0.0000
  21 H23     -5.9298    -1.2736    11.9065 H        1  UNCH  0.0000
  22 H14     -7.3430    -0.2388    13.6354 H        1  UNCH  0.0000
  23 H24     -8.0701    -0.0186    12.0454 H        1  UNCH  0.0000
  24 H15     -9.7551    -0.6858    13.7372 H        1  UNCH  0.0000
  25 H25     -9.6344    -1.8578    12.4286 H        1  UNCH  0.0000
  26 H6      -8.3857    -2.0727    15.2201 H        1  UNCH  0.0000
  27 H7      -9.5351    -4.1588    16.4570 H        1  UNCH  0.0000
  28 H18    -11.5780    -5.4103    14.5431 H        1  UNCH  0.0000
  29 H28    -11.9207    -4.5867    16.0606 H        1  UNCH  0.0000
  30 H19    -10.7583    -6.3152    17.3416 H        1  UNCH  0.0000
  31 H29    -11.9725    -7.0566    16.3032 H        1  UNCH  0.0000
  32 H110   -10.2627    -7.7245    14.6720 H        1  UNCH  0.0000
  33 H210    -9.8212    -8.3102    16.2714 H        1  UNCH  0.0000
  34 H111    -8.2399    -6.4740    16.5958 H        1  UNCH  0.0000
  35 H211    -7.8715    -7.3475    15.1177 H        1  UNCH  0.0000
  36 H1     -10.5279    -3.4778    13.8066 H        1  UNCH  0.3600
  37 H3      -8.2298    -6.2241    13.0421 H        1  UNCH  0.3600
  38 H2      -5.7218    -5.3853    15.0646 H        1  UNCH  0.4000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1   14 1 
   4    1   16 1 
   5    2    3 1 
   6    2   18 1 
   7    2   19 1 
   8    3    4 1 
   9    3   20 1 
  10    3   21 1 
  11    4    5 1 
  12    4   22 1 
  13    4   23 1 
  14    5    6 1 
  15    5   24 1 
  16    5   25 1 
  17    6   13 1 
  18    6   26 1 
  19    7    8 1 
  20    7   12 1 
  21    7   13 1 
  22    7   27 1 
  23    8    9 1 
  24    8   28 1 
  25    8   29 1 
  26    9   10 1 
  27    9   30 1 
  28    9   31 1 
  29   10   11 1 
  30   10   32 1 
  31   10   33 1 
  32   11   12 1 
  33   11   34 1 
  34   11   35 1 
  35   12   14 1 
  36   12   15 1 
  37   13   36 1 
  38   14   17 1 
  39   15   16 1 
  40   15   37 1 
  41   17   38 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD
@MOLECULE
DIKYUR
   18    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -5.6686    -3.4147    15.4547 CL       1  UNCH -0.2900
   2 CL2     -7.0484    -5.3110    17.2794 CL       1  UNCH -0.2900
   3 O1      -8.7660    -2.3647    16.3128 O.2      1  UNCH -0.5700
   4 O2     -11.8071    -3.1047    14.3296 O.2      1  UNCH -0.5700
   5 C1      -7.1843    -4.3287    15.7643 C.3      1  UNCH  0.6330
   6 C2      -8.4690    -3.4189    15.7870 C.2      1  UNCH  0.4640
   7 C3      -9.2245    -4.3930    14.8545 C.3      1  UNCH  0.1690
   8 C4      -9.6697    -3.7678    13.6013 C.2      1  UNCH -0.1016
   9 C5      -8.7566    -3.9208    12.6363 C.2      1  UNCH -0.2882
  10 C6      -7.5528    -4.6946    13.0839 C.3      1  UNCH  0.1382
  11 C7      -7.8529    -5.0697    14.5484 C.3      1  UNCH  0.0000
  12 C8     -10.9621    -3.0850    13.4447 C.2      1  UNCH  0.4956
  13 H3      -9.9579    -5.0251    15.3623 H        1  UNCH  0.0000
  14 H5      -8.8597    -3.5504    11.6232 H        1  UNCH  0.1500
  15 H61     -6.6461    -4.0968    12.9699 H        1  UNCH  0.0000
  16 H62     -7.4483    -5.5973    12.4724 H        1  UNCH  0.0000
  17 H7      -7.8650    -6.1624    14.6598 H        1  UNCH  0.0000
  18 H8     -11.1289    -2.5795    12.4792 H        1  UNCH  0.0600
@BOND
   1    1    5 1 
   2    2    5 1 
   3    3    6 2 
   4    4   12 2 
   5    5    6 1 
   6    5   11 1 
   7    6    7 1 
   8    7    8 1 
   9    7   11 1 
  10    7   13 1 
  11    8    9 2 
  12    8   12 1 
  13    9   10 1 
  14    9   14 1 
  15   10   11 1 
  16   10   15 1 
  17   10   16 1 
  18   11   17 1 
  19   12   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10
@MOLECULE
DILCOQ
   32    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -9.4947    -5.6977    16.1749 N.3      1  UNCH -0.6550
   2 C2     -10.4274    -6.3908    15.4799 C.2      1  UNCH  0.7010
   3 O2     -10.9622    -7.4558    15.6907 O.2      1  UNCH -0.5700
   4 C3     -10.5448    -5.3306    14.4915 C.2      1  UNCH -0.2400
   5 C4      -9.7520    -4.4625    15.4466 C.3      1  UNCH  0.6209
   6 O4      -8.6072    -3.8456    14.8442 O.3      1  UNCH -0.4079
   7 C5      -7.8603    -3.0897    15.6938 C.2      1  UNCH  0.6590
   8 O5      -8.1399    -2.9011    16.8708 O.2      1  UNCH -0.5700
   9 C6      -6.6391    -2.5081    14.9784 C.3      1  UNCH  0.0610
  10 C7      -5.8250    -1.6559    15.9646 C.3      1  UNCH  0.0000
  11 C8      -7.1028    -1.6213    13.8151 C.3      1  UNCH  0.0000
  12 C9      -5.7584    -3.6529    14.4607 C.3      1  UNCH  0.0000
  13 C10    -11.1392    -5.1989    13.2930 C.2      1  UNCH -0.2454
  14 C11    -11.8890    -6.3181    12.6198 C.3      1  UNCH  0.1382
  15 C12    -11.1070    -3.9152    12.5080 C.3      1  UNCH  0.1382
  16 H1      -9.4968    -5.8236    17.1751 H        1  UNCH  0.3700
  17 H4     -10.3586    -3.7478    16.0190 H        1  UNCH  0.0000
  18 H71     -6.4245    -0.8299    16.3648 H        1  UNCH  0.0000
  19 H72     -4.9410    -1.2242    15.4820 H        1  UNCH  0.0000
  20 H73     -5.4822    -2.2536    16.8172 H        1  UNCH  0.0000
  21 H81     -6.2521    -1.1420    13.3180 H        1  UNCH  0.0000
  22 H82     -7.6452    -2.1990    13.0580 H        1  UNCH  0.0000
  23 H83     -7.7783    -0.8327    14.1662 H        1  UNCH  0.0000
  24 H91     -5.4663    -4.3246    15.2762 H        1  UNCH  0.0000
  25 H92     -6.2826    -4.2594    13.7135 H        1  UNCH  0.0000
  26 H93     -4.8443    -3.2701    13.9934 H        1  UNCH  0.0000
  27 H111   -11.8790    -7.2422    13.2046 H        1  UNCH  0.0000
  28 H112   -12.9348    -6.0329    12.4652 H        1  UNCH  0.0000
  29 H113   -11.4424    -6.5390    11.6448 H        1  UNCH  0.0000
  30 H121   -10.5789    -3.1171    13.0390 H        1  UNCH  0.0000
  31 H122   -10.6025    -4.0699    11.5487 H        1  UNCH  0.0000
  32 H123   -12.1257    -3.5647    12.3126 H        1  UNCH  0.0000
@BOND
   1    1    2 am
   2    1    5 1 
   3    1   16 1 
   4    2    3 2 
   5    2    4 1 
   6    4    5 1 
   7    4   13 2 
   8    5    6 1 
   9    5   17 1 
  10    6    7 1 
  11    7    8 2 
  12    7    9 1 
  13    9   10 1 
  14    9   11 1 
  15    9   12 1 
  16   10   18 1 
  17   10   19 1 
  18   10   20 1 
  19   11   21 1 
  20   11   22 1 
  21   11   23 1 
  22   12   24 1 
  23   12   25 1 
  24   12   26 1 
  25   13   14 1 
  26   13   15 1 
  27   14   27 1 
  28   14   28 1 
  29   14   29 1 
  30   15   30 1 
  31   15   31 1 
  32   15   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ
@MOLECULE
DIMYIH10
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C2      -8.0440    -4.8226    14.1285 C.2      1  UNCH -0.0220
   2 C3      -6.8920    -4.0755    14.2914 C.2      1  UNCH  0.0790
   3 C4      -6.0029    -4.6352    15.2661 C.2      1  UNCH -0.1500
   4 C5      -6.5432    -5.7633    15.8427 C.2      1  UNCH  0.1200
   5 C6     -10.5926    -3.6092    13.8054 C.2      1  UNCH -0.0090
   6 C7     -11.4100    -4.1288    14.8152 C.2      1  UNCH -0.1500
   7 C8     -12.3452    -3.3008    15.4359 C.2      1  UNCH -0.1500
   8 C9     -12.4684    -1.9680    15.0411 C.2      1  UNCH -0.1500
   9 C10    -11.6649    -1.4603    14.0191 C.2      1  UNCH -0.1500
  10 C11    -10.7286    -2.2820    13.3916 C.2      1  UNCH -0.1500
  11 N1      -6.6242    -2.8729    13.5559 N.2      1  UNCH  0.9610
  12 N2      -5.9410    -6.5731    16.8724 N.2      1  UNCH  0.9600
  13 O1      -7.5231    -2.0267    13.5398 O.3      1  UNCH -0.5200
  14 O2      -5.4922    -2.7644    13.0752 O.2      1  UNCH -0.5200
  15 O3      -4.8188    -6.2183    17.2545 O.3      1  UNCH -0.5200
  16 O4      -6.5771    -7.5418    17.3023 O.2      1  UNCH -0.5200
  17 O5     -10.0086    -5.9919    12.9022 O.3      1  UNCH -0.6500
  18 O6      -8.8638    -4.0068    11.8522 O.3      1  UNCH -0.6500
  19 S1      -8.0746    -6.1488    15.2204 S.3      1  UNCH -0.0800
  20 S2      -9.4213    -4.6717    13.0118 S.3      1  UNCH  1.3710
  21 H4      -5.0354    -4.2185    15.5305 H        1  UNCH  0.1500
  22 H7     -11.3396    -5.1724    15.1145 H        1  UNCH  0.1500
  23 H8     -12.9869    -3.6949    16.2208 H        1  UNCH  0.1500
  24 H9     -13.2010    -1.3246    15.5237 H        1  UNCH  0.1500
  25 H10    -11.7720    -0.4235    13.7077 H        1  UNCH  0.1500
  26 H11    -10.1140    -1.8756    12.5903 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1   19 1 
   3    1   20 1 
   4    2    3 1 
   5    2   11 1 
   6    3    4 2 
   7    3   21 1 
   8    4   12 1 
   9    4   19 1 
  10    5    6 2 
  11    5   10 1 
  12    5   20 1 
  13    6    7 1 
  14    6   22 1 
  15    7    8 2 
  16    7   23 1 
  17    8    9 1 
  18    8   24 1 
  19    9   10 2 
  20    9   25 1 
  21   10   26 1 
  22   11   13 1 
  23   11   14 2 
  24   12   15 1 
  25   12   16 2 
  26   17   20 1 
  27   18   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE
@MOLECULE
DIPDAH10
   29    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O41    -12.6775    -4.7446    13.8029 O.2      1  UNCH -0.5700
   2 O21     -8.9952    -1.9978    13.7937 O.3      1  UNCH -0.4300
   3 O11     -6.5690    -4.2777    14.0727 O.3      1  UNCH -0.5600
   4 O31     -5.4647    -1.3333    14.0553 O.3      1  UNCH -0.6800
   5 O51     -8.4583    -3.4956    16.2815 O.3      1  UNCH -0.6800
   6 N11     -8.7992    -4.1735    13.2393 N.3      1  UNCH -0.5191
   7 N31    -10.9177    -3.2712    13.8235 N.2      1  UNCH -0.6610
   8 C11     -8.3620    -6.5502    12.6217 C.3      1  UNCH  0.1382
   9 C21     -9.6509    -3.1806    13.6289 C.2      1  UNCH  0.6500
  10 C41    -11.4825    -4.5147    13.6419 C.2      1  UNCH  0.7666
  11 C51    -10.6029    -5.6506    13.2222 C.2      1  UNCH -0.1356
  12 C61     -9.2885    -5.4469    13.0353 C.2      1  UNCH -0.0382
  13 C12     -7.4565    -3.6815    13.1222 C.3      1  UNCH  0.6491
  14 C22     -7.6190    -2.2014    13.4337 C.3      1  UNCH  0.2800
  15 C32     -6.6578    -1.9496    14.5796 C.3      1  UNCH  0.2800
  16 C42     -6.3077    -3.3329    15.1304 C.3      1  UNCH  0.2800
  17 C52     -7.0669    -3.7320    16.4020 C.3      1  UNCH  0.2800
  18 H11     -7.6129    -6.7355    13.3980 H        1  UNCH  0.0000
  19 H21     -8.8985    -7.4896    12.4499 H        1  UNCH  0.0000
  20 H31     -7.8463    -6.2908    11.6914 H        1  UNCH  0.0000
  21 H51    -11.0907    -6.6072    13.0928 H        1  UNCH  0.1500
  22 H12     -7.0475    -3.8419    12.1188 H        1  UNCH  0.0000
  23 H22     -7.4112    -1.5762    12.5583 H        1  UNCH  0.0000
  24 H32     -7.0549    -1.2748    15.3434 H        1  UNCH  0.0000
  25 H42     -5.2365    -3.4115    15.3502 H        1  UNCH  0.0000
  26 H52     -6.7003    -3.1499    17.2534 H        1  UNCH  0.0000
  27 H520    -6.9224    -4.7976    16.6072 H        1  UNCH  0.0000
  28 H322    -4.9507    -1.9984    13.5636 H        1  UNCH  0.4000
  29 H522    -8.8910    -3.8207    17.0907 H        1  UNCH  0.4000
@BOND
   1    1   10 2 
   2    2    9 1 
   3    2   14 1 
   4    3   13 1 
   5    3   16 1 
   6    4   15 1 
   7    4   28 1 
   8    5   17 1 
   9    5   29 1 
  10    6    9 am
  11    6   12 1 
  12    6   13 1 
  13    7    9 2 
  14    7   10 am
  15    8   12 1 
  16    8   18 1 
  17    8   19 1 
  18    8   20 1 
  19   10   11 1 
  20   11   12 2 
  21   11   21 1 
  22   13   14 1 
  23   13   22 1 
  24   14   15 1 
  25   14   23 1 
  26   15   16 1 
  27   15   24 1 
  28   16   17 1 
  29   16   25 1 
  30   17   26 1 
  31   17   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH
@MOLECULE
DIPDIP10
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N7      -8.5118    -4.7595    15.3603 N.3      1  DIPD -0.8667
   2 N8     -10.1633    -3.6507    16.1101 N.2      1  DIPD -0.8667
   3 N9      -9.2684    -5.3007    17.5350 N.3      1  DIPD -0.8367
   4 N10     -9.4978    -4.4029    11.2113 N.3      1  DIPD -0.8530
   5 C13     -9.3117    -4.6115    16.4059 C.2      1  DIPD  1.0700
   6 C14     -9.8677    -3.1061    14.8832 C.2      1  DIPD  0.2000
   7 C15     -8.8102    -3.8249    14.3700 C.2      1  DIPD  0.1820
   8 C16     -8.0252    -3.6760    13.1160 C.3      1  DIPD  0.1680
   9 C17     -8.3205    -4.7432    12.0591 C.3      1  DIPD  0.5030
  10 H5      -7.7335    -5.4118    15.3598 H        1  DIPD  0.4500
  11 H6     -10.8890    -3.3178    16.7391 H        1  DIPD  0.4500
  12 H7      -9.9180    -5.1103    18.2898 H        1  DIPD  0.4500
  13 H8      -8.5742    -6.0192    17.6997 H        1  DIPD  0.4500
  14 H9     -10.4468    -2.2609    14.5498 H        1  DIPD  0.1500
  15 H10     -6.9684    -3.7491    13.4009 H        1  DIPD  0.0000
  16 H11     -8.1781    -2.6695    12.7101 H        1  DIPD  0.0000
  17 H14     -9.6100    -5.1107    10.4659 H        1  DIPD  0.4500
  18 H15     -9.3891    -3.5058    10.7130 H        1  DIPD  0.4500
  19 H16    -10.3948    -4.3866    11.7148 H        1  DIPD  0.4500
  20 H17     -8.5162    -5.7282    12.4942 H        1  DIPD  0.0000
  21 H18     -7.4792    -4.8212    11.3633 H        1  DIPD  0.0000
@BOND
   1    1   10 1 
   2    1    7 1 
   3    1    5 am
   4    2   11 1 
   5    2    6 1 
   6    2    5 2 
   7    3   13 1 
   8    3   12 1 
   9    3    5 am
  10    4   19 1 
  11    4   18 1 
  12    4   17 1 
  13    4    9 1 
  14    6   14 1 
  15    6    7 2 
  16    7    8 1 
  17    8   16 1 
  18    8   15 1 
  19    8    9 1 
  20    9   21 1 
  21    9   20 1 
@SUBSTRUCTURE
   1  DIPD    1
@COMMENT
COMMENT 2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H
@MOLECULE
DIRMIA
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -8.4740    -3.8401    13.6658 S.3      1  UNCH  1.3328
   2 O1      -8.3756    -4.3542    12.3187 O.3      1  UNCH -0.6500
   3 O2      -7.8394    -2.6030    14.0712 O.3      1  UNCH -0.6500
   4 O3      -7.9765    -4.5545    16.0650 O.3      1  UNCH -0.3170
   5 N1      -7.9025    -5.0537    14.7132 N.3      1  UNCH -0.6410
   6 C1     -10.1970    -3.7665    14.1127 C.3      1  UNCH  0.1052
   7 H1      -8.3577    -5.9617    14.5859 H        1  UNCH  0.4200
   8 H2     -10.6781    -3.0288    13.4665 H        1  UNCH  0.0000
   9 H3     -10.6462    -4.7481    13.9513 H        1  UNCH  0.0000
  10 H4     -10.2875    -3.4574    15.1552 H        1  UNCH  0.0000
  11 H5      -7.3883    -3.7660    16.0710 H        1  UNCH  0.4000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    5 1 
   4    1    6 1 
   5    4    5 1 
   6    4   11 1 
   7    5    7 1 
   8    6    8 1 
   9    6    9 1 
  10    6   10 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL
@MOLECULE
DISHES
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -6.7903    -7.8053    13.2029 O.2      1  DISH -0.5700
   2 N1      -8.8148    -2.8417    13.6821 N.2      1  DISH -0.6960
   3 C1      -8.3879    -4.0535    13.6165 C.2      1  DISH  0.4212
   4 C2      -7.2011    -4.3108    12.7668 C.2      1  DISH -0.1356
   5 C3      -6.6778    -5.5298    12.6293 C.2      1  DISH -0.1356
   6 C4      -7.2647    -6.6834    13.3241 C.2      1  DISH  0.5412
   7 C5      -8.4451    -6.4421    14.1723 C.2      1  DISH -0.1356
   8 C6      -8.9904    -5.2265    14.3274 C.2      1  DISH  0.0144
   9 C7     -10.1539    -4.9518    15.1555 C.2      1  DISH -0.1382
  10 C8     -10.5997    -3.6866    15.2241 C.2      1  DISH -0.2882
  11 C9      -9.9856    -2.5110    14.5039 C.3      1  DISH  0.3842
  12 C10    -10.8345    -6.0581    15.9116 C.3      1  DISH  0.1382
  13 C11     -9.5294    -1.4682    15.5330 C.3      1  DISH  0.0000
  14 C12    -11.0292    -1.8900    13.5658 C.3      1  DISH  0.0000
  15 H2      -6.7764    -3.4519    12.2589 H        1  DISH  0.1500
  16 H3      -5.8109    -5.7212    12.0094 H        1  DISH  0.1500
  17 H5      -8.8314    -7.3303    14.6572 H        1  DISH  0.1500
  18 H8     -11.4695    -3.4606    15.8388 H        1  DISH  0.1500
  19 H111    -8.7618    -1.8796    16.1996 H        1  DISH  0.0000
  20 H211    -9.0920    -0.5918    15.0402 H        1  DISH  0.0000
  21 H311   -10.3632    -1.1210    16.1542 H        1  DISH  0.0000
  22 H110   -11.2088    -6.8247    15.2247 H        1  DISH  0.0000
  23 H210   -10.1437    -6.5252    16.6217 H        1  DISH  0.0000
  24 H310   -11.6923    -5.6930    16.4873 H        1  DISH  0.0000
  25 H112   -10.6186    -1.0212    13.0379 H        1  DISH  0.0000
  26 H212   -11.9192    -1.5587    14.1133 H        1  DISH  0.0000
  27 H312   -11.3519    -2.6081    12.8022 H        1  DISH  0.0000
@BOND
   1    1    6 2 
   2    2    3 2 
   3    2   11 1 
   4    3    4 1 
   5    3    8 1 
   6    4    5 2 
   7    4   15 1 
   8    5    6 1 
   9    5   16 1 
  10    6    7 1 
  11    7    8 2 
  12    7   17 1 
  13    8    9 1 
  14    9   10 2 
  15    9   12 1 
  16   10   11 1 
  17   10   18 1 
  18   11   13 1 
  19   11   14 1 
  20   12   22 1 
  21   12   23 1 
  22   12   24 1 
  23   13   19 1 
  24   13   20 1 
  25   13   21 1 
  26   14   25 1 
  27   14   26 1 
  28   14   27 1 
@SUBSTRUCTURE
   1  DISH    1
@COMMENT
COMMENT 2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE
@MOLECULE
DISJOE
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1    -10.8507    -4.5508    12.7497 CL       1  DISJ -0.1400
   2 O1     -11.8940    -3.1437    15.5976 O.2      1  DISJ -0.5200
   3 O2     -11.7615    -5.3253    15.8721 O.3      1  DISJ -0.5200
   4 O3      -8.5945    -4.0104    15.9559 O.3      1  DISJ -0.8500
   5 O4      -8.1430    -4.2736    13.6466 O.3      1  DISJ -0.3567
   6 N1     -11.3559    -4.2487    15.3943 N.2      1  DISJ  0.8356
   7 C1     -10.3134    -4.3129    14.3809 C.2      1  DISJ  0.3444
   8 C2      -9.0154    -4.1851    14.7705 C.2      1  DISJ -0.0733
   9 C3      -6.7496    -4.1514    13.9455 C.3      1  DISJ  0.2800
  10 C4      -5.9843    -4.2693    12.6392 C.3      1  DISJ  0.0000
  11 H3      -6.5381    -3.1740    14.3950 H        1  DISJ  0.0000
  12 H4      -6.2960    -3.4880    11.9380 H        1  DISJ  0.0000
  13 H5      -4.9074    -4.1826    12.8089 H        1  DISJ  0.0000
  14 H3F     -6.4300    -4.9552    14.6191 H        1  DISJ  0.0000
  15 H4F     -6.1903    -5.2308    12.1573 H        1  DISJ  0.0000
@BOND
   1    1    7 1 
   2    2    6 2 
   3    3    6 1 
   4    4    8 1 
   5    5    8 1 
   6    5    9 1 
   7    6    7 1 
   8    7    8 2 
   9    9   10 1 
  10    9   11 1 
  11    9   14 1 
  12   10   12 1 
  13   10   13 1 
  14   10   15 1 
@SUBSTRUCTURE
   1  DISJ    1
@COMMENT
COMMENT DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE
@MOLECULE
DITRAZ
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.3178    -3.2786    13.0049 S.3      1  DITR -0.3610
   2 C1      -9.7223    -3.7926    14.6103 C.2      1  DITR  0.8398
   3 N1     -10.4976    -2.9763    15.2861 N.2      1  DITR -0.7544
   4 N2      -9.3110    -4.9482    15.1347 N.3      1  DITR -0.5274
   5 N3      -8.4876    -5.7947    14.3974 N.3      1  DITR -0.4970
   6 C2      -7.7022    -2.5294    13.3237 C.3      1  DITR  0.2300
   7 H1     -10.8163    -3.1623    16.2252 H        1  DITR  0.4500
   8 H2     -10.8009    -2.1255    14.8256 H        1  DITR  0.4500
   9 H33     -9.5850    -5.1712    16.0905 H        1  DITR  0.4500
  10 H4      -8.6431    -5.7009    13.3878 H        1  DITR  0.3600
  11 H5      -8.5930    -6.7720    14.6825 H        1  DITR  0.3600
  12 H6      -7.0027    -3.2742    13.7116 H        1  DITR  0.0000
  13 H7      -7.8000    -1.7164    14.0481 H        1  DITR  0.0000
  14 H8      -7.3005    -2.1231    12.3919 H        1  DITR  0.0000
@BOND
   1    1    6 1 
   2    1    2 1 
   3    2    4 am
   4    2    3 2 
   5    3    8 1 
   6    3    7 1 
   7    4    9 1 
   8    4    5 1 
   9    5   11 1 
  10    5   10 1 
  11    6   14 1 
  12    6   13 1 
  13    6   12 1 
@SUBSTRUCTURE
   1  DITR    1
@COMMENT
COMMENT S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE
@MOLECULE
DITYAG10
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1    -14.3932    -3.9139    14.6087 CL       1  UNCH -0.1770
   2 O1      -8.1243    -5.5747    13.0330 O.2      1  UNCH -0.5700
   3 C1      -9.9497    -4.3810    13.9174 C.2      1  UNCH  0.0862
   4 C2     -10.4460    -3.2591    14.5944 C.2      1  UNCH -0.1500
   5 C3     -11.8224    -3.1178    14.8067 C.2      1  UNCH -0.1500
   6 C4     -12.7036    -4.0939    14.3442 C.2      1  UNCH  0.1770
   7 C5     -12.2225    -5.2127    13.6695 C.2      1  UNCH -0.1500
   8 C6     -10.8484    -5.3555    13.4565 C.2      1  UNCH -0.1500
   9 C7      -8.4895    -4.5838    13.6624 C.2      1  UNCH  0.4228
  10 C8      -7.5050    -3.5552    14.1888 C.3      1  UNCH  0.0610
  11 C9      -6.0472    -3.8917    13.8934 C.3      1  UNCH  0.0000
  12 C10     -5.4082    -5.0569    14.6974 C.3      1  UNCH  0.0000
  13 C11     -4.1094    -4.2261    14.7283 C.3      1  UNCH  0.0000
  14 C12     -4.9920    -2.9721    14.5645 C.3      1  UNCH  0.0000
  15 H2      -9.7886    -2.4788    14.9663 H        1  UNCH  0.1500
  16 H3     -12.1999    -2.2443    15.3328 H        1  UNCH  0.1500
  17 H5     -12.9057    -5.9763    13.3065 H        1  UNCH  0.1500
  18 H6     -10.4816    -6.2341    12.9273 H        1  UNCH  0.1500
  19 H81     -7.7412    -2.5921    13.7216 H        1  UNCH  0.0000
  20 H82     -7.6485    -3.4655    15.2719 H        1  UNCH  0.0000
  21 H9      -5.8694    -3.9848    12.8117 H        1  UNCH  0.0000
  22 H101    -5.8475    -5.2207    15.6885 H        1  UNCH  0.0000
  23 H102    -5.3426    -6.0148    14.1751 H        1  UNCH  0.0000
  24 H111    -3.5294    -4.2831    15.6526 H        1  UNCH  0.0000
  25 H112    -3.4458    -4.4130    13.8763 H        1  UNCH  0.0000
  26 H121    -5.3091    -2.5333    15.5179 H        1  UNCH  0.0000
  27 H122    -4.5790    -2.1830    13.9309 H        1  UNCH  0.0000
@BOND
   1    1    6 1 
   2    2    9 2 
   3    3    4 2 
   4    3    8 1 
   5    3    9 1 
   6    4    5 1 
   7    4   15 1 
   8    5    6 2 
   9    5   16 1 
  10    6    7 1 
  11    7    8 2 
  12    7   17 1 
  13    8   18 1 
  14    9   10 1 
  15   10   11 1 
  16   10   19 1 
  17   10   20 1 
  18   11   12 1 
  19   11   14 1 
  20   11   21 1 
  21   12   13 1 
  22   12   22 1 
  23   12   23 1 
  24   13   14 1 
  25   13   24 1 
  26   13   25 1 
  27   14   26 1 
  28   14   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4-
@MOLECULE
DIVJUN
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C2      -7.9141    -4.4740    14.9704 C.2      1  DIVJ  0.6010
   2 C3      -9.0470    -4.1224    14.0799 C.2      1  DIVJ  0.6988
   3 C5      -7.7369    -4.6796    12.0254 C.3      1  DIVJ  0.4895
   4 C6      -6.4535    -4.2255    12.7002 C.3      1  DIVJ  0.2300
   5 C10    -11.4074    -3.3169    14.0913 C.3      1  DIVJ  0.4895
   6 N4      -8.9345    -4.2095    12.7587 N.2      1  DIVJ -0.7939
   7 N7      -8.1812    -4.3978    16.2494 N.2      1  DIVJ -0.5130
   8 N9     -10.1486    -3.7225    14.7030 N.3      1  DIVJ -0.7939
   9 O8      -7.0838    -4.7350    17.0542 O.3      1  DIVJ -0.3370
  10 S1      -6.3281    -4.9609    14.3475 S.3      1  DIVJ -0.3710
  11 H4      -9.7435    -3.9665    12.2017 H        1  DIVJ  0.4500
  12 H8      -7.4221    -4.6545    17.9673 H        1  DIVJ  0.4000
  13 H9     -10.0651    -3.7228    15.7247 H        1  DIVJ  0.4500
  14 H31     -7.7954    -5.7699    11.9340 H        1  DIVJ  0.0000
  15 H52     -7.7886    -4.2577    11.0161 H        1  DIVJ  0.0000
  16 H61     -6.4315    -3.1349    12.7956 H        1  DIVJ  0.0000
  17 H62     -5.5852    -4.5335    12.1103 H        1  DIVJ  0.0000
  18 H101   -11.8220    -4.1509    13.5193 H        1  DIVJ  0.0000
  19 H102   -11.2369    -2.4586    13.4363 H        1  DIVJ  0.0000
  20 H103   -12.1104    -3.0350    14.8792 H        1  DIVJ  0.0000
@BOND
   1    1   10 1 
   2    1    7 2 
   3    1    2 1 
   4    2    8 am
   5    2    6 2 
   6    3   15 1 
   7    3   14 1 
   8    3    6 1 
   9    3    4 1 
  10    4   17 1 
  11    4   16 1 
  12    4   10 1 
  13    5   20 1 
  14    5   19 1 
  15    5   18 1 
  16    5    8 1 
  17    6   11 1 
  18    7    9 1 
  19    8   13 1 
  20    9   12 1 
@SUBSTRUCTURE
   1  DIVJ    1
@COMMENT
COMMENT 5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR
@MOLECULE
DIVTUX
   25    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.9975    -3.8120    15.6587 O.3      1  UNCH -0.6800
   2 O2      -6.8925    -4.4839    14.8502 O.3      1  UNCH -0.3404
   3 C1      -7.8892    -5.2528    14.3039 C.2      1  UNCH  0.0825
   4 C2      -7.4877    -6.1715    13.3328 C.2      1  UNCH -0.1500
   5 C3      -8.4275    -7.0024    12.7261 C.2      1  UNCH -0.1500
   6 C4      -9.7666    -6.9197    13.0988 C.2      1  UNCH -0.1500
   7 C5     -10.1638    -6.0080    14.0795 C.2      1  UNCH -0.1500
   8 C6      -9.2303    -5.1552    14.6904 C.2      1  UNCH -0.1435
   9 C7      -9.6367    -4.2174    15.7951 C.3      1  UNCH  0.4235
  10 C8      -8.7633    -2.9798    15.7940 C.3      1  UNCH  0.0000
  11 C9      -8.7347    -2.0490    14.5523 C.3      1  UNCH  0.0000
  12 C10     -7.2071    -1.9724    14.7150 C.3      1  UNCH  0.0000
  13 C11     -7.2697    -3.2758    15.5476 C.3      1  UNCH  0.2579
  14 H2      -6.4413    -6.2355    13.0480 H        1  UNCH  0.1500
  15 H3      -8.1151    -7.7136    11.9665 H        1  UNCH  0.1500
  16 H4     -10.5037    -7.5672    12.6313 H        1  UNCH  0.1500
  17 H5     -11.2123    -5.9622    14.3676 H        1  UNCH  0.1500
  18 H7      -9.5403    -4.7542    16.7466 H        1  UNCH  0.0000
  19 H8      -8.9164    -2.4032    16.7189 H        1  UNCH  0.0000
  20 H91     -9.2647    -1.0994    14.6678 H        1  UNCH  0.0000
  21 H92     -9.0519    -2.5121    13.6116 H        1  UNCH  0.0000
  22 H101    -6.8637    -1.1036    15.2880 H        1  UNCH  0.0000
  23 H102    -6.6386    -2.0274    13.7825 H        1  UNCH  0.0000
  24 H11     -6.6715    -3.2070    16.4645 H        1  UNCH  0.0000
  25 H1     -11.2189    -3.2844    16.4437 H        1  UNCH  0.4000
@BOND
   1    1   25 1 
   2    1    9 1 
   3    2   13 1 
   4    2    3 1 
   5    3    8 1 
   6    3    4 2 
   7    4   14 1 
   8    4    5 1 
   9    5   15 1 
  10    5    6 2 
  11    6   16 1 
  12    6    7 1 
  13    7   17 1 
  14    7    8 2 
  15    8    9 1 
  16    9   18 1 
  17    9   10 1 
  18   10   19 1 
  19   10   13 1 
  20   10   11 1 
  21   11   21 1 
  22   11   20 1 
  23   11   12 1 
  24   12   23 1 
  25   12   22 1 
  26   12   13 1 
  27   13   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL
@MOLECULE
DIVVEJ
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -9.3136    -4.7915    12.2891 O.2      1  DIVV -0.5700
   2 C1      -9.8103    -4.7799    13.4005 C.2      1  DIVV  0.9730
   3 C2      -7.8895    -3.7731    14.4950 C.2      1  DIVV  1.2000
   4 N1     -11.0413    -5.2302    13.6988 N.3      1  DIVV -0.8000
   5 N2      -9.1275    -4.2814    14.5108 N.3      1  DIVV -0.8597
   6 N3      -7.3423    -3.3251    15.6330 N.3      1  DIVV -0.9667
   7 N4      -7.1718    -3.6952    13.3742 N.2      1  DIVV -0.9667
   8 H1     -11.5903    -5.6063    12.9331 H        1  DIVV  0.3700
   9 H2     -11.4738    -5.2314    14.6093 H        1  DIVV  0.3700
  10 H3      -9.6107    -4.3095    15.3902 H        1  DIVV  0.4500
  11 H4      -7.8289    -3.3533    16.5192 H        1  DIVV  0.4500
  12 H5      -6.4065    -2.9373    15.6394 H        1  DIVV  0.4500
  13 H7      -7.5860    -4.0363    12.5026 H        1  DIVV  0.4500
  14 H8      -6.2367    -3.3172    13.3315 H        1  DIVV  0.4500
@BOND
   1    1    2 2 
   2    2    4 am
   3    2    5 am
   4    3    5 am
   5    3    6 am
   6    3    7 2 
   7    4    8 1 
   8    4    9 1 
   9    5   10 1 
  10    6   11 1 
  11    6   12 1 
  12    7   13 1 
  13    7   14 1 
@SUBSTRUCTURE
   1  DIVV    1
@COMMENT
COMMENT 1-CARBAMOYLGUANIDINIUM PERCHLORATE
@MOLECULE
DIVWEK
   34    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.2096     9.9708    -1.8032 O.3      1  UNCH -0.1534
   2 C2      -0.3781     9.3435    -0.7369 C.2      1  UNCH  0.0911
   3 C3      -1.6622    10.0117    -0.4420 C.2      1  UNCH  0.5412
   4 C4      -1.7951    11.0925    -1.4567 C.2      1  UNCH -0.0140
   5 C5      -0.6649    10.9981    -2.1825 C.2      1  UNCH  0.0911
   6 C20      0.1072     8.3103    -0.0364 C.2      1  UNCH -0.1784
   7 C21      1.3863     7.6305    -0.2800 C.2      1  UNCH  0.0284
   8 C22      2.1273     7.1798     0.8211 C.2      1  UNCH -0.1500
   9 C23      3.3351     6.5014     0.6387 C.2      1  UNCH -0.1500
  10 C24      3.8094     6.2559    -0.6475 C.2      1  UNCH -0.1500
  11 C25      3.0741     6.6833    -1.7507 C.2      1  UNCH -0.1500
  12 C26      1.8659     7.3618    -1.5684 C.2      1  UNCH -0.1500
  13 O30     -2.4407     9.7336     0.4492 O.2      1  UNCH -0.5700
  14 C41     -2.9344    12.0066    -1.5328 C.2      1  UNCH  0.0284
  15 C42     -3.3868    12.6624    -0.3789 C.2      1  UNCH -0.1500
  16 C43     -4.4879    13.5209    -0.4301 C.2      1  UNCH -0.1500
  17 C44     -5.1544    13.7292    -1.6347 C.2      1  UNCH -0.1500
  18 C45     -4.7243    13.0751    -2.7865 C.2      1  UNCH -0.1500
  19 C46     -3.6243    12.2145    -2.7349 C.2      1  UNCH -0.1500
  20 C50     -0.2691    11.8857    -3.2940 C.2      1  UNCH  0.7056
  21 O51     -0.8314    12.8898    -3.6861 O.2      1  UNCH -0.5700
  22 O52      0.8604    11.4558    -3.8869 O.3      1  UNCH -0.6500
  23 H52      1.0317    12.1207    -4.5859 H        1  UNCH  0.5000
  24 H23      3.9035     6.1641     1.5016 H        1  UNCH  0.1500
  25 H25      3.4375     6.4854    -2.7559 H        1  UNCH  0.1500
  26 H42     -2.8907    12.5075     0.5776 H        1  UNCH  0.1500
  27 H26      1.3050     7.6682    -2.4479 H        1  UNCH  0.1500
  28 H20     -0.4674     7.9371     0.8101 H        1  UNCH  0.1500
  29 H22      1.7749     7.3593     1.8347 H        1  UNCH  0.1500
  30 H46     -3.3154    11.7131    -3.6492 H        1  UNCH  0.1500
  31 H44     -6.0107    14.3973    -1.6751 H        1  UNCH  0.1500
  32 H24      4.7484     5.7276    -0.7904 H        1  UNCH  0.1500
  33 H45     -5.2441    13.2337    -3.7278 H        1  UNCH  0.1500
  34 H43     -4.8263    14.0223     0.4730 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 1 
   4    2    6 2 
   5    3    4 1 
   6    3   13 2 
   7    4    5 2 
   8    4   14 1 
   9    5   20 1 
  10    6    7 1 
  11    6   28 1 
  12    7    8 1 
  13    7   12 2 
  14    8    9 2 
  15    8   29 1 
  16    9   10 1 
  17    9   24 1 
  18   10   11 2 
  19   10   32 1 
  20   11   12 1 
  21   11   25 1 
  22   12   27 1 
  23   14   15 2 
  24   14   19 1 
  25   15   16 1 
  26   15   26 1 
  27   16   17 2 
  28   16   34 1 
  29   17   18 1 
  30   17   31 1 
  31   18   19 2 
  32   18   33 1 
  33   19   30 1 
  34   20   21 2 
  35   20   22 1 
  36   22   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC
@MOLECULE
DIWCOB
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -9.2263    -4.6997    14.9082 C.2      1  DIWC  1.2000
   2 N1      -8.2200    -4.7776    15.8456 N.2      1  DIWC -0.7017
   3 N2      -7.0188    -5.4241    15.5330 N.3      1  DIWC -0.5350
   4 N3      -9.0666    -5.2932    13.6756 N.3      1  DIWC -0.7017
   5 N4     -10.0797    -5.1980    12.7147 N.3      1  DIWC -0.5350
   6 N5     -10.4002    -4.0458    15.2108 N.3      1  DIWC -0.7017
   7 N6     -10.5566    -3.4250    16.4553 N.3      1  DIWC -0.5350
   8 H2      -8.4355    -4.5796    16.8222 H        1  DIWC  0.4500
   9 H3      -6.5599    -4.9424    14.7512 H        1  DIWC  0.3600
  10 H4      -6.3796    -5.3693    16.3351 H        1  DIWC  0.3600
  11 H5      -8.3305    -5.9876    13.5509 H        1  DIWC  0.4500
  12 H6      -9.7849    -5.6768    11.8552 H        1  DIWC  0.3600
  13 H7     -10.2336    -4.2128    12.4707 H        1  DIWC  0.3600
  14 H8     -11.2247    -4.2149    14.6355 H        1  DIWC  0.4500
  15 H9     -11.4774    -2.9723    16.5008 H        1  DIWC  0.3600
  16 H10     -9.8536    -2.6847    16.5634 H        1  DIWC  0.3600
@BOND
   1    1    6 am
   2    1    4 am
   3    1    2 2 
   4    2    8 1 
   5    2    3 1 
   6    3   10 1 
   7    3    9 1 
   8    4   11 1 
   9    4    5 1 
  10    5   13 1 
  11    5   12 1 
  12    6   14 1 
  13    6    7 1 
  14    7   16 1 
  15    7   15 1 
@SUBSTRUCTURE
   1  DIWC    1
@COMMENT
COMMENT BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO
@MOLECULE
DIXJEZ
   22    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.4696    -2.7097    13.1281 N.2      1  DIXJ -0.6200
   2 C2      -7.8443    -3.3838    12.1467 C.2      1  DIXJ  0.5210
   3 N3      -7.5228    -4.6732    12.1813 N.2      1  DIXJ -0.1260
   4 C4      -7.8662    -5.3257    13.3132 C.2      1  DIXJ  0.1564
   5 C5      -8.5148    -4.7288    14.3823 C.2      1  DIXJ  0.2272
   6 C6      -8.8446    -3.3444    14.2896 C.2      1  DIXJ  0.4100
   7 N6      -9.5360    -2.6135    15.2511 N.3      1  DIXJ -0.8382
   8 N7      -8.7083    -5.6749    15.3680 N.2      1  DIXJ -0.5653
   9 C8      -8.2038    -6.7977    14.9086 C.2      1  DIXJ  0.0365
  10 N9      -7.6769    -6.6363    13.6553 N.3      1  DIXJ  0.0332
  11 C10     -9.4313    -1.1609    15.1630 C.3      1  DIXJ  0.3691
  12 C11     -9.6722    -3.1781    16.5904 C.3      1  DIXJ  0.3691
  13 H2      -7.5822    -2.8270    11.2518 H        1  DIXJ  0.1500
  14 H3      -7.0519    -5.1191    11.3998 H        1  DIXJ  0.4570
  15 H8      -8.1919    -7.7476    15.4323 H        1  DIXJ  0.1500
  16 H9      -7.2393    -7.3720    13.1158 H        1  DIXJ  0.2700
  17 H101    -8.4042    -0.8303    15.3543 H        1  DIXJ  0.0000
  18 H102   -10.0832    -0.6790    15.9001 H        1  DIXJ  0.0000
  19 H103    -9.7510    -0.7926    14.1817 H        1  DIXJ  0.0000
  20 H111    -8.6932    -3.3730    17.0417 H        1  DIXJ  0.0000
  21 H112   -10.2645    -4.0986    16.5726 H        1  DIXJ  0.0000
  22 H113   -10.2081    -2.4869    17.2510 H        1  DIXJ  0.0000
@BOND
   1    1    6 2 
   2    1    2 am
   3    2   13 1 
   4    2    3 2 
   5    3   14 1 
   6    3    4 1 
   7    4   10 1 
   8    4    5 2 
   9    5    8 1 
  10    5    6 1 
  11    6    7 am
  12    7   12 1 
  13    7   11 1 
  14    8    9 2 
  15    9   15 1 
  16    9   10 am
  17   10   16 1 
  18   11   19 1 
  19   11   18 1 
  20   11   17 1 
  21   12   22 1 
  22   12   21 1 
  23   12   20 1 
@SUBSTRUCTURE
   1  DIXJ    1
@COMMENT
COMMENT N-6-,N-6--DIMETHYL-ADENINIUM PICRATE
@MOLECULE
DIYDIY
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.9199     3.5166    -0.3953 C.2      1  UNCH  0.0825
   2 C2       2.6062     4.7423    -0.3797 C.2      1  UNCH  0.0862
   3 C3       2.5031     5.6332    -1.4570 C.2      1  UNCH -0.1500
   4 C4       1.7145     5.3077    -2.5578 C.2      1  UNCH -0.1500
   5 C5       1.0305     4.0951    -2.5825 C.2      1  UNCH -0.1500
   6 C6       1.1312     3.2033    -1.5086 C.2      1  UNCH -0.1500
   7 O7       2.0762     2.7068     0.6970 O.3      1  UNCH -0.3625
   8 C8       1.3911     1.4587     0.7058 C.3      1  UNCH  0.3410
   9 C9       1.6935     0.7172     1.9942 C.2      1  UNCH  0.6590
  10 O10      2.4035     1.0778     2.9179 O.2      1  UNCH -0.5700
  11 O11      1.0643    -0.4776     2.0509 O.3      1  UNCH -0.6500
  12 C21      3.4531     5.1201     0.7743 C.2      1  UNCH  0.4238
  13 O21      4.0609     6.1852     0.8087 O.2      1  UNCH -0.5700
  14 H3       3.0377     6.5812    -1.4379 H        1  UNCH  0.1500
  15 H4       1.6349     5.9992    -3.3932 H        1  UNCH  0.1500
  16 H5       0.4144     3.8406    -3.4423 H        1  UNCH  0.1500
  17 H6       0.5774     2.2725    -1.5796 H        1  UNCH  0.1500
  18 H81      0.3086     1.6237     0.6660 H        1  UNCH  0.0000
  19 H82      1.7381     0.8334    -0.1243 H        1  UNCH  0.0000
  20 H21      3.5203     4.4053     1.6107 H        1  UNCH  0.0600
  21 H11      1.3405    -0.8453     2.9180 H        1  UNCH  0.5000
@BOND
   1    1    2 1 
   2    1    6 2 
   3    1    7 1 
   4    2    3 2 
   5    2   12 1 
   6    3    4 1 
   7    3   14 1 
   8    4    5 2 
   9    4   15 1 
  10    5    6 1 
  11    5   16 1 
  12    6   17 1 
  13    7    8 1 
  14    8    9 1 
  15    8   18 1 
  16    8   19 1 
  17    9   10 2 
  18    9   11 1 
  19   11   21 1 
  20   12   13 2 
  21   12   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-FORMYL-PHENOXYACETIC ACID
@MOLECULE
DIYPOQ
   34    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -7.8446    -7.1635    15.1968 N.3      1  DIYP -0.8197
   2 C2      -7.6541    -7.9466    14.1063 C.2      1  DIYP  1.2000
   3 N3      -7.7968    -7.4088    12.8969 N.2      1  DIYP -0.8597
   4 C4      -8.1280    -6.0638    12.6920 C.2      1  DIYP  0.8986
   5 N5      -8.7077    -3.8898    13.8018 N.3      1  DIYP -0.7590
   6 C6      -8.3448    -3.0182    15.0321 C.3      1  DIYP  0.5030
   7 C7      -8.7873    -3.7643    16.3309 C.3      1  DIYP  0.3691
   8 N8      -8.3124    -5.1580    16.3192 N.3      1  DIYP -0.8691
   9 C9      -8.3241    -5.2742    13.9313 C.2      1  DIYP  0.3704
  10 C10     -8.1806    -5.8400    15.1439 C.2      1  DIYP  0.4030
  11 N11     -7.3273    -9.2339    14.2439 N.3      1  DIYP -0.9667
  12 O12     -8.2404    -5.5745    11.5832 O.2      1  DIYP -0.5700
  13 C13     -9.0864    -1.6758    14.8097 C.3      1  DIYP  0.2800
  14 O14    -10.4170    -2.0126    14.3773 O.3      1  DIYP -0.6800
  15 C15     -9.0723    -0.7596    16.0466 C.3      1  DIYP  0.2800
  16 O16     -7.7559    -0.7849    16.5850 O.3      1  DIYP -0.6800
  17 C17     -9.4634     0.6731    15.7035 C.3      1  DIYP  0.0000
  18 H1      -7.6954    -7.6096    16.0985 H        1  DIYP  0.4500
  19 H3      -7.6574    -7.9708    12.0653 H        1  DIYP  0.4500
  20 H51     -9.7349    -3.7776    13.6913 H        1  DIYP  0.4500
  21 H52     -8.3174    -3.4680    12.9427 H        1  DIYP  0.4500
  22 H6      -7.2556    -2.8919    15.0081 H        1  DIYP  0.0000
  23 H71     -9.8803    -3.7721    16.4157 H        1  DIYP  0.0000
  24 H72     -8.3851    -3.2676    17.2188 H        1  DIYP  0.0000
  25 H8      -8.5148    -5.6907    17.1651 H        1  DIYP  0.4000
  26 H111    -7.1770    -9.8434    13.4446 H        1  DIYP  0.4500
  27 H112    -7.2091    -9.6762    15.1504 H        1  DIYP  0.4500
  28 H13     -8.5988    -1.1664    13.9684 H        1  DIYP  0.0000
  29 H14    -10.9190    -1.1781    14.2531 H        1  DIYP  0.4000
  30 H15     -9.7655    -1.1372    16.8067 H        1  DIYP  0.0000
  31 H16     -7.6797    -0.0662    17.2470 H        1  DIYP  0.4000
  32 H171    -8.7655     1.1061    14.9785 H        1  DIYP  0.0000
  33 H172   -10.4762     0.7299    15.2951 H        1  DIYP  0.0000
  34 H173    -9.4176     1.3053    16.5969 H        1  DIYP  0.0000
@BOND
   1    1   18 1 
   2    1   10 1 
   3    1    2 am
   4    2   11 am
   5    2    3 2 
   6    3   19 1 
   7    3    4 am
   8    4   12 2 
   9    4    9 1 
  10    5   21 1 
  11    5   20 1 
  12    5    9 1 
  13    5    6 1 
  14    6   22 1 
  15    6   13 1 
  16    6    7 1 
  17    7   24 1 
  18    7   23 1 
  19    7    8 1 
  20    8   25 1 
  21    8   10 1 
  22    9   10 2 
  23   11   27 1 
  24   11   26 1 
  25   13   28 1 
  26   13   15 1 
  27   13   14 1 
  28   14   29 1 
  29   15   30 1 
  30   15   17 1 
  31   15   16 1 
  32   16   31 1 
  33   17   34 1 
  34   17   33 1 
  35   17   32 1 
@SUBSTRUCTURE
   1  DIYP    1
@COMMENT
COMMENT (6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT
@MOLECULE
DIYPUW
   16    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.8839    -2.7465    14.3552 O.2      1  UNCH -0.5700
   2 C1      -8.8840    -3.9764    14.3550 C.2      1  UNCH  0.6900
   3 N1      -9.8939    -4.7752    14.9126 N.3      1  UNCH -0.3580
   4 C2     -10.5498    -4.3680    16.1224 C.3      1  UNCH -0.0510
   5 C3     -11.2672    -4.3678    14.8236 C.3      1  UNCH -0.0510
   6 H21    -10.7095    -5.1805    16.8164 H        1  UNCH  0.1000
   7 H22    -10.2156    -3.4276    16.5405 H        1  UNCH  0.1000
   8 H31    -11.9396    -5.1801    14.5889 H        1  UNCH  0.1000
   9 H32    -11.4428    -3.4272    14.3182 H        1  UNCH  0.1000
  10 N1B     -7.8742    -4.7751    13.7972 N.3      1  UNCH -0.3580
  11 C2B     -7.2182    -4.3677    12.5875 C.3      1  UNCH -0.0510
  12 C3B     -6.5009    -4.3679    13.8864 C.3      1  UNCH -0.0510
  13 H21B    -7.0587    -5.1800    11.8933 H        1  UNCH  0.1000
  14 H22B    -7.5524    -3.4271    12.1697 H        1  UNCH  0.1000
  15 H31B    -5.8285    -5.1804    14.1208 H        1  UNCH  0.1000
  16 H32B    -6.3251    -3.4275    14.3919 H        1  UNCH  0.1000
@BOND
   1    1    2 2 
   2    2    3 am
   3    2   10 am
   4    3    4 1 
   5    3    5 1 
   6    4    5 1 
   7    4    6 1 
   8    4    7 1 
   9    5    8 1 
  10    5    9 1 
  11   10   11 1 
  12   10   12 1 
  13   11   12 1 
  14   11   13 1 
  15   11   14 1 
  16   12   15 1 
  17   12   16 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C)
@MOLECULE
DIZPUX
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -6.9947    -5.1897    11.8484 O.2      1  CHGB -0.5700
   2 N1      -9.2277    -2.4442    13.0688 N.3      1  CHGB -0.9060
   3 C1      -9.2052    -3.9309    12.8563 C.3      1  CHGB  0.6412
   4 C2     -10.6571    -4.3502    13.1311 C.3      1  CHGB  0.0000
   5 C3     -11.3323    -3.1686    13.8260 C.3      1  CHGB  0.0000
   6 C4     -10.2249    -2.1761    14.1430 C.3      1  CHGB  0.5030
   7 C5      -9.5700    -2.3317    15.5175 C.3      1  CHGB  0.0000
   8 C6      -9.1903    -3.7469    15.9677 C.3      1  CHGB  0.1382
   9 C7      -8.2035    -4.4993    15.1162 C.2      1  CHGB -0.2882
  10 C8      -8.2042    -4.5953    13.7714 C.2      1  CHGB -0.1238
  11 C9      -7.1479    -5.3864    13.0530 C.2      1  CHGB  0.4946
  12 C10     -6.2856    -6.3678    13.8043 C.3      1  CHGB  0.0610
  13 H11     -9.5162    -1.9905    12.1914 H        1  CHGB  0.4500
  14 H12     -8.2867    -2.0853    13.2794 H        1  CHGB  0.4500
  15 H1      -8.9805    -4.0708    11.7953 H        1  CHGB  0.0000
  16 H21    -10.7276    -5.2623    13.7345 H        1  CHGB  0.0000
  17 H22    -11.1745    -4.5649    12.1880 H        1  CHGB  0.0000
  18 H31    -11.8999    -3.4740    14.7106 H        1  CHGB  0.0000
  19 H32    -12.0484    -2.7102    13.1324 H        1  CHGB  0.0000
  20 H4     -10.5617    -1.1419    14.0132 H        1  CHGB  0.0000
  21 H51    -10.2673    -1.9309    16.2651 H        1  CHGB  0.0000
  22 H52     -8.6794    -1.6910    15.5663 H        1  CHGB  0.0000
  23 H61    -10.0859    -4.3643    16.1036 H        1  CHGB  0.0000
  24 H62     -8.7490    -3.6539    16.9693 H        1  CHGB  0.0000
  25 H7      -7.4444    -5.0205    15.7012 H        1  CHGB  0.1500
  26 H101    -5.7723    -7.0157    13.0872 H        1  CHGB  0.0000
  27 H102    -5.5373    -5.8325    14.3939 H        1  CHGB  0.0000
  28 H103    -6.9004    -7.0059    14.4445 H        1  CHGB  0.0000
@BOND
   1    1   11 2 
   2    2    3 1 
   3    2    6 1 
   4    2   13 1 
   5    2   14 1 
   6    3    4 1 
   7    3   10 1 
   8    3   15 1 
   9    4    5 1 
  10    4   16 1 
  11    4   17 1 
  12    5    6 1 
  13    5   18 1 
  14    5   19 1 
  15    6    7 1 
  16    6   20 1 
  17    7    8 1 
  18    7   21 1 
  19    7   22 1 
  20    8    9 1 
  21    8   23 1 
  22    8   24 1 
  23    9   10 2 
  24    9   25 1 
  25   10   11 1 
  26   11   12 1 
  27   12   26 1 
  28   12   27 1 
  29   12   28 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT (1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C
@MOLECULE
DMEOXA01
   14    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.5013    -3.6302    14.6547 C.2      1  UNCH  0.7200
   2 C2      -7.8533    -2.6225    16.6555 C.3      1  UNCH  0.2800
   3 O1      -7.9610    -2.7678    13.9836 O.2      1  UNCH -0.5700
   4 O2      -8.5340    -3.6947    16.0057 O.3      1  UNCH -0.4300
   5 H1      -7.9401    -2.7702    17.7355 H        1  UNCH  0.0000
   6 H2      -8.3146    -1.6635    16.3992 H        1  UNCH  0.0000
   7 H3      -6.7914    -2.6249    16.3901 H        1  UNCH  0.0000
   8 C1B     -9.2667    -4.8372    14.0553 C.2      1  UNCH  0.7200
   9 O1B     -9.8070    -5.6996    14.7264 O.2      1  UNCH -0.5700
  10 O2B     -9.2340    -4.7727    12.7043 O.3      1  UNCH -0.4300
  11 C2B     -9.9147    -5.8449    12.0545 C.3      1  UNCH  0.2800
  12 H1B     -9.8279    -5.6972    10.9745 H        1  UNCH  0.0000
  13 H2B     -9.4534    -6.8039    12.3108 H        1  UNCH  0.0000
  14 H3B    -10.9766    -5.8425    12.3199 H        1  UNCH  0.0000
@BOND
   1    1    3 2 
   2    1    4 1 
   3    1    8 1 
   4    2    4 1 
   5    2    5 1 
   6    2    6 1 
   7    2    7 1 
   8    8    9 2 
   9    8   10 1 
  10   10   11 1 
  11   11   12 1 
  12   11   13 1 
  13   11   14 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT DIMETHYL OXALATE
@MOLECULE
DOCCIH
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -6.9692    -7.2779    16.0763 S.2      1  DOCC -0.7500
   2 S2      -5.3594    -4.7161    16.1552 S.3      1  DOCC -0.7500
   3 C1      -6.7294    -5.6306    15.7499 C.2      1  DOCC  0.6790
   4 C2      -7.8362    -4.9130    15.0334 C.2      1  DOCC -0.1790
   5 C3      -8.8700    -4.2854    15.7494 C.2      1  DOCC -0.1500
   6 C4      -7.8649    -4.8518    13.6295 C.2      1  DOCC -0.1500
   7 H1      -8.8683    -4.3199    16.8356 H        1  DOCC  0.1500
   8 H2      -7.0758    -5.3300    13.0553 H        1  DOCC  0.1500
   9 C4B     -9.9032    -3.6156    15.0805 C.2      1  DOCC -0.1500
  10 C3B     -8.8980    -4.1820    12.9607 C.2      1  DOCC -0.1500
  11 C2B     -9.9319    -3.5544    13.6767 C.2      1  DOCC -0.1790
  12 H2B    -10.6923    -3.1374    15.6547 H        1  DOCC  0.1500
  13 H1B     -8.8998    -4.1474    11.8745 H        1  DOCC  0.1500
  14 C1B    -11.0387    -2.8368    12.9601 C.2      1  DOCC  0.6790
  15 S1B    -10.7989    -1.1895    12.6337 S.2      1  DOCC -0.7500
  16 S2B    -12.4087    -3.7513    12.5549 S.3      1  DOCC -0.7500
@BOND
   1    1    3 2 
   2    2    3 1 
   3    3    4 1 
   4    4    6 1 
   5    4    5 2 
   6    5    9 1 
   7    5    7 1 
   8    6   10 2 
   9    6    8 1 
  10    9   12 1 
  11    9   11 2 
  12   10   13 1 
  13   10   11 1 
  14   11   14 1 
  15   14   16 1 
  16   14   15 2 
@SUBSTRUCTURE
   1  DOCC    1
@COMMENT
COMMENT DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C
@MOLECULE
DOCFIK
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S10     -9.3311    -5.0839    13.0024 S.3      1  UNCH  0.1400
   2 N1     -10.3006    -4.2835    14.0865 N.2      1  UNCH -0.5200
   3 C1     -11.5157    -3.9450    13.7722 C.2      1  UNCH  0.7440
   4 CL1    -12.2533    -4.2739    12.2365 CL       1  UNCH -0.2090
   5 S1     -11.7727    -2.8399    16.3069 S.3      1  UNCH  0.1807
   6 N2     -13.2103    -2.1131    16.7562 N.2      1  UNCH -0.5095
   7 C3     -14.0256    -2.2200    15.7046 C.2      1  UNCH  0.5350
   8 N4     -13.5873    -2.8488    14.5428 N.2      1  UNCH -0.5653
   9 C5     -12.3420    -3.2457    14.7389 C.2      1  UNCH  0.2931
  10 C6     -15.3564    -1.6825    15.7801 C.1      1  UNCH  0.5381
  11 N7     -16.4348    -1.2505    15.8325 N.1      1  UNCH -0.5571
  12 N1_     -7.9957    -5.2043    13.9811 N.2      1  UNCH -0.5200
  13 C1_     -6.9107    -5.7847    13.5617 C.2      1  UNCH  0.7440
  14 CL1_    -6.7256    -6.4822    11.9838 CL       1  UNCH -0.2090
  15 S1_     -5.7657    -5.2397    16.0323 S.3      1  UNCH  0.1807
  16 N2_     -4.1931    -5.7156    16.3440 N.2      1  UNCH -0.5095
  17 C3_     -3.7611    -6.3208    15.2354 C.2      1  UNCH  0.5350
  18 N4_     -4.6012    -6.4388    14.1320 N.2      1  UNCH -0.5653
  19 C5_     -5.7574    -5.8764    14.4379 C.2      1  UNCH  0.2931
  20 C6_     -2.4251    -6.8487    15.1889 C.1      1  UNCH  0.5381
  21 N7_     -1.3456    -7.2788    15.1427 N.1      1  UNCH -0.5571
@BOND
   1    1    2 1 
   2    1   12 1 
   3    2    3 2 
   4    3    4 1 
   5    3    9 1 
   6    5    6 1 
   7    5    9 1 
   8    6    7 2 
   9    7    8 am
  10    7   10 1 
  11    8    9 2 
  12   10   11 3 
  13   12   13 2 
  14   13   14 1 
  15   13   19 1 
  16   15   16 1 
  17   15   19 1 
  18   16   17 2 
  19   17   18 am
  20   17   20 1 
  21   18   19 2 
  22   20   21 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA
@MOLECULE
DOCWUN
   26    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -9.3801    -2.9899    15.5356 O.2      1  DOCW -0.5700
   2 O2      -5.4872    -2.2628    15.1728 O.3      1  DOCW -0.3370
   3 O3      -8.1167    -7.3530    14.6794 O.3      1  DOCW -0.3370
   4 N1      -8.8464    -4.7463    14.1000 N.3      1  DOCW -0.2290
   5 N2      -6.2632    -3.2309    14.5236 N.2      1  DOCW -0.5130
   6 N3      -7.2538    -6.3260    15.0741 N.2      1  DOCW -0.5130
   7 C1     -11.4152    -1.9211    13.9710 C.3      1  DOCW  0.1382
   8 C2      -9.5598    -3.6038    14.4832 C.2      1  DOCW  0.6156
   9 C3     -10.6786    -3.1621    13.5790 C.2      1  DOCW -0.1238
  10 C4     -10.9736    -3.8901    12.4921 C.2      1  DOCW -0.1500
  11 C5     -10.2186    -5.0667    12.1688 C.2      1  DOCW -0.1500
  12 C6      -9.2015    -5.4448    12.9498 C.2      1  DOCW -0.0410
  13 C7      -7.7161    -5.1298    14.8332 C.2      1  DOCW  0.5100
  14 C8      -6.8752    -3.9926    15.3852 C.2      1  DOCW  0.3890
  15 C9      -6.7738    -3.8960    16.8813 C.3      1  DOCW  0.0610
  16 H1      -5.1145    -1.7564    14.4274 H        1  DOCW  0.4000
  17 H2      -7.6444    -8.1514    14.9828 H        1  DOCW  0.4000
  18 H3     -11.8889    -2.0474    14.9500 H        1  DOCW  0.0000
  19 H4     -12.2025    -1.6715    13.2517 H        1  DOCW  0.0000
  20 H5     -10.7303    -1.0683    14.0210 H        1  DOCW  0.0000
  21 H6     -11.7786    -3.6052    11.8213 H        1  DOCW  0.1500
  22 H7     -10.4675    -5.6171    11.2671 H        1  DOCW  0.1500
  23 H8      -8.5915    -6.2990    12.6741 H        1  DOCW  0.1500
  24 H9      -5.7940    -4.2619    17.1997 H        1  DOCW  0.0000
  25 H10     -7.5512    -4.4984    17.3591 H        1  DOCW  0.0000
  26 H11     -6.8966    -2.8583    17.2028 H        1  DOCW  0.0000
@BOND
   1    1    8 2 
   2    2   16 1 
   3    2    5 1 
   4    3   17 1 
   5    3    6 1 
   6    4   13 am
   7    4   12 1 
   8    4    8 am
   9    5   14 2 
  10    6   13 2 
  11    7   20 1 
  12    7   19 1 
  13    7   18 1 
  14    7    9 1 
  15    8    9 1 
  16    9   10 2 
  17   10   21 1 
  18   10   11 1 
  19   11   22 1 
  20   11   12 2 
  21   12   23 1 
  22   13   14 1 
  23   14   15 1 
  24   15   26 1 
  25   15   25 1 
  26   15   24 1 
@SUBSTRUCTURE
   1  DOCW    1
@COMMENT
COMMENT 1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO
@MOLECULE
DODNOZ
   31    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.7859    -4.1945    14.8973 N.3      1  UNCH -0.4140
   2 S1      -7.6960    -4.5719    13.7013 S.3      1  UNCH  1.3328
   3 O1      -6.8172    -3.4355    13.4959 O.3      1  UNCH -0.6500
   4 O2      -7.1269    -5.8746    13.9802 O.3      1  UNCH -0.6500
   5 C1      -8.6272    -4.6953    12.1703 C.3      1  UNCH  0.1052
   6 C2      -9.5981    -3.5533    11.9578 C.3      1  UNCH  0.0000
   7 S2      -8.1989    -3.2999    16.1803 S.3      1  UNCH  1.3328
   8 O3      -9.1659    -3.2709    17.2600 O.3      1  UNCH -0.6500
   9 O4      -6.8555    -3.7422    16.4918 O.3      1  UNCH -0.6500
  10 C3      -8.1165    -1.6198    15.5591 C.3      1  UNCH  0.1052
  11 C4      -9.4590    -1.1024    15.0844 C.3      1  UNCH  0.0000
  12 S3      -9.9843    -5.2981    15.2404 S.3      1  UNCH  1.3328
  13 O5     -11.1286    -4.5787    15.7636 O.3      1  UNCH -0.6500
  14 O6     -10.2055    -6.1388    14.0801 O.3      1  UNCH -0.6500
  15 C7      -9.2914    -6.3456    16.5319 C.3      1  UNCH  0.1052
  16 C8     -10.2390    -7.4807    16.8754 C.3      1  UNCH  0.0000
  17 H11     -9.1198    -5.6656    12.1095 H        1  UNCH  0.0000
  18 H12     -7.8757    -4.6828    11.3718 H        1  UNCH  0.0000
  19 H21    -10.0651    -3.6346    10.9714 H        1  UNCH  0.0000
  20 H22    -10.3962    -3.5581    12.7049 H        1  UNCH  0.0000
  21 H23     -9.0888    -2.5861    12.0120 H        1  UNCH  0.0000
  22 H31     -7.3633    -1.5490    14.7757 H        1  UNCH  0.0000
  23 H32     -7.7646    -1.0092    16.3983 H        1  UNCH  0.0000
  24 H41     -9.8462    -1.6949    14.2525 H        1  UNCH  0.0000
  25 H42     -9.3668    -0.0654    14.7475 H        1  UNCH  0.0000
  26 H43    -10.2017    -1.1319    15.8879 H        1  UNCH  0.0000
  27 H71     -9.1104    -5.7454    17.4240 H        1  UNCH  0.0000
  28 H72     -8.3448    -6.7493    16.1654 H        1  UNCH  0.0000
  29 H81    -11.2028    -7.0964    17.2243 H        1  UNCH  0.0000
  30 H82     -9.8127    -8.1050    17.6665 H        1  UNCH  0.0000
  31 H83    -10.4273    -8.1166    16.0047 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1   12 1 
   4    2    3 1 
   5    2    4 1 
   6    2    5 1 
   7    5    6 1 
   8    5   17 1 
   9    5   18 1 
  10    6   19 1 
  11    6   20 1 
  12    6   21 1 
  13    7    8 1 
  14    7    9 1 
  15    7   10 1 
  16   10   11 1 
  17   10   22 1 
  18   10   23 1 
  19   11   24 1 
  20   11   25 1 
  21   11   26 1 
  22   12   13 1 
  23   12   14 1 
  24   12   15 1 
  25   15   16 1 
  26   15   27 1 
  27   15   28 1 
  28   16   29 1 
  29   16   30 1 
  30   16   31 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRIS(ETHYLSULFONYL)-AMINE
@MOLECULE
DODNUF
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.3253    -3.7397    15.1080 N.3      1  UNCH -0.6960
   2 S1      -7.1081    -3.3333    14.0987 S.3      1  UNCH  1.3328
   3 O11     -7.6245    -2.4270    13.0974 O.3      1  UNCH -0.6500
   4 O12     -6.0207    -2.9160    14.9607 O.3      1  UNCH -0.6500
   5 C11     -6.6163    -4.8626    13.3040 C.3      1  UNCH  0.1052
   6 C12     -6.3471    -5.9830    14.2874 C.3      1  UNCH  0.0000
   7 S2      -9.8298    -4.1751    14.6388 S.3      1  UNCH  1.3328
   8 O21     -9.7284    -5.0167    13.4684 O.3      1  UNCH -0.6500
   9 O22    -10.4676    -4.6675    15.8426 O.3      1  UNCH -0.6500
  10 C21    -10.6059    -2.6210    14.1968 C.3      1  UNCH  0.1052
  11 C22    -12.0830    -2.8097    13.9077 C.3      1  UNCH  0.0000
  12 H1      -8.1121    -3.8029    16.0956 H        1  UNCH  0.4200
  13 H111    -5.7052    -4.6315    12.7417 H        1  UNCH  0.0000
  14 H112    -7.3868    -5.1414    12.5821 H        1  UNCH  0.0000
  15 H121    -5.5831    -5.6952    15.0164 H        1  UNCH  0.0000
  16 H122    -5.9937    -6.8733    13.7580 H        1  UNCH  0.0000
  17 H123    -7.2506    -6.2577    14.8397 H        1  UNCH  0.0000
  18 H211   -10.1063    -2.2260    13.3106 H        1  UNCH  0.0000
  19 H212   -10.4692    -1.9332    15.0363 H        1  UNCH  0.0000
  20 H221   -12.5410    -1.8556    13.6300 H        1  UNCH  0.0000
  21 H222   -12.6108    -3.1989    14.7842 H        1  UNCH  0.0000
  22 H223   -12.2355    -3.5156    13.0850 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1   12 1 
   4    2    3 1 
   5    2    4 1 
   6    2    5 1 
   7    5    6 1 
   8    5   13 1 
   9    5   14 1 
  10    6   15 1 
  11    6   16 1 
  12    6   17 1 
  13    7    8 1 
  14    7    9 1 
  15    7   10 1 
  16   10   11 1 
  17   10   18 1 
  18   10   19 1 
  19   11   20 1 
  20   11   21 1 
  21   11   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT BIS(ETHYLSULFONYL)-AMINE
@MOLECULE
DOJPAT
   21    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1     -10.9056    -4.4764    14.3929 S.3      1  UNCH  1.0896
   2 O1     -12.0201    -5.1197    15.0551 O.3      1  UNCH -0.6500
   3 O2     -11.0866    -3.6160    13.2415 O.3      1  UNCH -0.6500
   4 C1      -9.6809    -5.6996    13.9933 C.3      1  UNCH  0.1052
   5 C2      -8.3348    -5.0341    14.2411 C.3      1  UNCH  0.0000
   6 C3      -7.8353    -4.0969    13.1189 C.3      1  UNCH  0.1380
   7 C4      -6.3488    -3.8222    13.1509 C.2      1  UNCH -0.2880
   8 C5      -6.4785    -2.7578    13.9667 C.2      1  UNCH -0.2880
   9 C6      -7.9829    -2.8850    14.0478 C.3      1  UNCH  0.1380
  10 C7      -8.4849    -3.8019    15.1855 C.3      1  UNCH  0.0000
  11 C8      -9.9361    -3.6042    15.5992 C.3      1  UNCH  0.1052
  12 H11     -9.8144    -6.0373    12.9633 H        1  UNCH  0.0000
  13 H12     -9.8270    -6.5395    14.6792 H        1  UNCH  0.0000
  14 H2      -7.5835    -5.7647    14.5669 H        1  UNCH  0.0000
  15 H3      -8.3665    -4.0633    12.1659 H        1  UNCH  0.0000
  16 H4      -5.5006    -4.3076    12.6764 H        1  UNCH  0.1500
  17 H5      -5.7750    -2.0544    14.4034 H        1  UNCH  0.1500
  18 H6      -8.6103    -2.0624    13.6995 H        1  UNCH  0.0000
  19 H7      -7.8206    -3.8179    16.0590 H        1  UNCH  0.0000
  20 H81    -10.1273    -4.0742    16.5687 H        1  UNCH  0.0000
  21 H82    -10.2386    -2.5554    15.6320 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1   11 1 
   5    4    5 1 
   6    4   12 1 
   7    4   13 1 
   8    5    6 1 
   9    5   10 1 
  10    5   14 1 
  11    6    7 1 
  12    6    9 1 
  13    6   15 1 
  14    7    8 2 
  15    7   16 1 
  16    8    9 1 
  17    8   17 1 
  18    9   10 1 
  19    9   18 1 
  20   10   11 1 
  21   10   19 1 
  22   11   20 1 
  23   11   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE
@MOLECULE
DONFOB
   28    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -6.0824    -2.2909    13.8721 S.3      1  CHGB  1.5680
   2 S2     -11.5200    -6.2731    13.4146 S.3      1  CHGB  1.5680
   3 S3      -6.2397    -3.0375    15.8206 S.3      1  CHGB -0.3480
   4 S4     -10.9981    -5.3509    15.2394 S.3      1  CHGB -0.3480
   5 N1      -7.1111    -5.5299    14.0289 N.3      1  CHGB -0.9590
   6 O1      -5.7527    -3.5362    13.1780 O.3      1  CHGB -0.8167
   7 O2      -7.4260    -1.7964    13.6306 O.3      1  CHGB -0.8167
   8 O3      -5.0150    -1.3136    13.9748 O.3      1  CHGB -0.8167
   9 O4     -10.4677    -5.7809    12.5325 O.3      1  CHGB -0.8167
  10 O5     -11.4036    -7.6857    13.7559 O.3      1  CHGB -0.8167
  11 O6     -12.8617    -5.7755    13.1638 O.3      1  CHGB -0.8167
  12 C1      -7.4761    -6.0904    12.6753 C.3      1  CHGB  0.5030
  13 C2      -6.3272    -6.4778    14.8559 C.3      1  CHGB  0.5030
  14 C3      -8.3011    -4.8190    14.6905 C.3      1  CHGB  0.5030
  15 C4      -9.2656    -5.8711    15.2972 C.3      1  CHGB  0.2300
  16 C5      -7.8929    -3.7961    15.7986 C.3      1  CHGB  0.2300
  17 H1      -6.5492    -6.4126    12.1914 H        1  CHGB  0.0000
  18 H2      -8.1408    -6.9454    12.8096 H        1  CHGB  0.0000
  19 H3      -7.9334    -5.2971    12.0795 H        1  CHGB  0.0000
  20 H4      -6.9050    -7.3951    14.9945 H        1  CHGB  0.0000
  21 H5      -5.3939    -6.6966    14.3297 H        1  CHGB  0.0000
  22 H6      -6.1062    -6.0209    15.8219 H        1  CHGB  0.0000
  23 H7      -8.7754    -4.2556    13.8788 H        1  CHGB  0.0000
  24 H8      -9.0154    -6.0744    16.3442 H        1  CHGB  0.0000
  25 H9      -9.1795    -6.8376    14.7948 H        1  CHGB  0.0000
  26 H10     -8.6331    -2.9872    15.8112 H        1  CHGB  0.0000
  27 H11     -7.9726    -4.2713    16.7826 H        1  CHGB  0.0000
  28 H12     -6.4569    -4.7612    13.7428 H        1  CHGB  0.4500
@BOND
   1    1    3 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    4 1 
   6    2    9 1 
   7    2   10 1 
   8    2   11 1 
   9    3   16 1 
  10    4   15 1 
  11    5   12 1 
  12    5   13 1 
  13    5   14 1 
  14    5   28 1 
  15   12   17 1 
  16   12   18 1 
  17   12   19 1 
  18   13   20 1 
  19   13   21 1 
  20   13   22 1 
  21   14   15 1 
  22   14   16 1 
  23   14   23 1 
  24   15   24 1 
  25   15   25 1 
  26   16   26 1 
  27   16   27 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M
@MOLECULE
DOSNOO
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -8.5380    -3.5722    14.6925 N.3      1  DOPD -0.6813
   2 S2      -9.4863    -4.0361    15.9910 S.3      1  DOPD  1.3390
   3 C3      -8.2312    -5.2937    15.9854 C.3      1  DOPD  0.0990
   4 H31     -8.6086    -6.3012    16.1733 H        1  DOPD  0.0000
   5 H32     -7.4043    -5.0637    16.6636 H        1  DOPD  0.0000
   6 C4      -7.9839    -4.9389    14.5071 C.3      1  DOPD  0.3070
   7 H41     -8.5623    -5.5441    13.7985 H        1  DOPD  0.0000
   8 H42     -6.9325    -4.9455    14.2066 H        1  DOPD  0.0000
   9 C5      -9.0196    -2.8489    13.6067 C.2      1  DOPD  0.8663
  10 O6     -10.0824    -2.2501    13.5867 O.2      1  DOPD -0.5700
  11 N7      -8.1637    -2.7861    12.5545 N.3      1  DOPD -0.8000
  12 H71     -7.1834    -2.9339    12.7341 H        1  DOPD  0.3700
  13 H72     -8.4114    -2.0958    11.8579 H        1  DOPD  0.3700
  14 O8     -10.7484    -4.5941    15.5689 O.3      1  DOPD -0.6500
  15 O9      -9.3098    -3.1340    17.1031 O.3      1  DOPD -0.6500
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    9 am
   4    2    3 1 
   5    2   14 1 
   6    2   15 1 
   7    3    4 1 
   8    3    5 1 
   9    3    6 1 
  10    6    7 1 
  11    6    8 1 
  12    9   10 2 
  13    9   11 am
  14   11   12 1 
  15   11   13 1 
@SUBSTRUCTURE
   1  DOPD    1
@COMMENT
COMMENT 2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE
@MOLECULE
DOTNIJ
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.4404    -6.9646    12.4226 S.2      1  UNCH -0.3800
   2 N1      -8.8865    -4.2357    12.6311 N.3      1  UNCH -0.2370
   3 C1      -9.0185    -5.4276    11.9066 C.2      1  UNCH  0.3800
   4 C2      -8.8854    -4.2349    14.0658 C.2      1  UNCH  0.1170
   5 C3      -7.9930    -5.0472    14.7805 C.2      1  UNCH -0.1500
   6 C4      -7.9924    -5.0454    16.1778 C.2      1  UNCH -0.1500
   7 C5      -8.8832    -4.2333    16.8755 C.2      1  UNCH -0.1500
   8 H1      -8.8413    -5.2704    10.8282 H        1  UNCH  0.0600
   9 H3      -7.2710    -5.6733    14.2624 H        1  UNCH  0.1500
  10 H4      -7.2934    -5.6769    16.7204 H        1  UNCH  0.1500
  11 H5      -8.8823    -4.2327    17.9626 H        1  UNCH  0.1500
  12 C1C     -8.7557    -3.0445    11.9050 C.2      1  UNCH  0.3800
  13 C3C     -9.7767    -3.4217    14.7810 C.2      1  UNCH -0.1500
  14 C4C     -9.7751    -3.4219    16.1783 C.2      1  UNCH -0.1500
  15 S1C     -8.3330    -1.5070    12.4187 S.2      1  UNCH -0.3800
  16 H1C     -8.9346    -3.2029    10.8271 H        1  UNCH  0.0600
  17 H3C    -10.4995    -2.7961    14.2633 H        1  UNCH  0.1500
  18 H4C    -10.4733    -2.7898    16.7213 H        1  UNCH  0.1500
@BOND
   1    1    3 2 
   2    2    3 1 
   3    2    4 1 
   4    2   12 1 
   5    3    8 1 
   6    4    5 2 
   7    4   13 1 
   8    5    6 1 
   9    5    9 1 
  10    6    7 2 
  11    6   10 1 
  12    7   11 1 
  13    7   14 1 
  14   12   15 2 
  15   12   16 1 
  16   13   14 2 
  17   13   17 1 
  18   14   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N,N-DITHIOFORMYLANILINE (AT -130 DEG.C)
@MOLECULE
DOTVEN
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -9.5760    -5.8117    14.3715 S.3      1  DOTV  1.6260
   2 N2      -8.2023    -5.4386    13.5408 N.3      1  DOTV -0.7943
   3 C3      -7.9735    -4.1475    13.0840 C.2      1  DOTV  0.7453
   4 C4      -8.9809    -3.1077    13.4826 C.3      1  DOTV  0.1220
   5 C5      -9.5936    -3.3512    14.8453 C.2      1  DOTV  0.4390
   6 N6      -9.8845    -4.5283    15.3015 N.2      1  DOTV -0.6380
   7 O11    -10.6181    -5.9248    13.3758 O.3      1  DOTV -0.6500
   8 O12     -9.2301    -6.9378    15.2078 O.3      1  DOTV -0.6500
   9 O7      -7.0216    -3.9083    12.3543 O.2      1  DOTV -0.5700
  10 N8      -9.8845    -2.2593    15.6224 N.3      1  DOTV -0.8500
  11 H1     -10.1108    -2.4700    16.5909 H        1  DOTV  0.4000
  12 H3      -8.4907    -2.1284    13.4722 H        1  DOTV  0.0000
  13 H4      -7.6329    -6.2128    13.2200 H        1  DOTV  0.4200
  14 H5      -9.3722    -1.3943    15.4903 H        1  DOTV  0.4000
  15 H2      -9.7849    -3.0977    12.7389 H        1  DOTV  0.0000
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    6 1 
   4    1    2 1 
   5    2   13 1 
   6    2    3 am
   7    3    9 2 
   8    3    4 1 
   9    4   15 1 
  10    4   12 1 
  11    4    5 1 
  12    5   10 am
  13    5    6 2 
  14   10   14 1 
  15   10   11 1 
@SUBSTRUCTURE
   1  DOTV    1
@COMMENT
COMMENT 5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE
@MOLECULE
DOTWOY
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      1.4544     1.5583     9.1804 CL       1  UNCH -0.2273
   2 CL2      1.6262     2.7571    11.8467 CL       1  UNCH -0.2273
   3 C1       0.4461     4.2033     9.6717 C.3      1  UNCH  0.0320
   4 C2       1.3306     3.0459    10.1275 C.3      1  UNCH  0.4546
   5 C3       1.9700     4.2643     9.5355 C.3      1  UNCH -0.2000
   6 C4      -0.1693     5.0512    10.7303 C.2      1  UNCH  0.7200
   7 C1_     -0.3653     4.1156     8.3762 C.2      1  UNCH -0.0320
   8 C2_     -1.4060     3.1821     8.2236 C.2      1  UNCH -0.1500
   9 C3_     -2.1644     3.1059     7.0479 C.2      1  UNCH -0.1500
  10 C4_     -1.9069     3.9760     5.9926 C.2      1  UNCH  0.0825
  11 C5_     -0.8926     4.9224     6.1299 C.2      1  UNCH -0.1500
  12 C6_     -0.1369     4.9946     7.3045 C.2      1  UNCH -0.1500
  13 C7_     -3.5965     3.0467     4.5930 C.3      1  UNCH  0.2800
  14 C8_     -4.1689     3.2583     3.2029 C.3      1  UNCH  0.0000
  15 O1       0.2078     6.1769    11.0132 O.2      1  UNCH -0.5700
  16 O2      -1.2122     4.4697    11.3569 O.3      1  UNCH -0.6500
  17 O4_     -2.5659     4.0120     4.7960 O.3      1  UNCH -0.3625
  18 H2      -1.5084     5.1430    12.0048 H        1  UNCH  0.5000
  19 H31      2.4162     4.1780     8.5515 H        1  UNCH  0.1000
  20 H32      2.5139     4.9371    10.1899 H        1  UNCH  0.1000
  21 H2_     -1.6373     2.4957     9.0376 H        1  UNCH  0.1500
  22 H3_     -2.9478     2.3573     6.9961 H        1  UNCH  0.1500
  23 H5_     -0.6889     5.6142     5.3159 H        1  UNCH  0.1500
  24 H6_      0.6374     5.7560     7.3793 H        1  UNCH  0.1500
  25 H71     -3.1870     2.0321     4.6606 H        1  UNCH  0.0000
  26 H72     -4.3942     3.1814     5.3325 H        1  UNCH  0.0000
  27 H81     -4.9672     2.5400     2.9964 H        1  UNCH  0.0000
  28 H82     -3.3878     3.1472     2.4434 H        1  UNCH  0.0000
  29 H83     -4.5702     4.2721     3.1014 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    2    4 1 
   3    3    4 1 
   4    3    5 1 
   5    3    6 1 
   6    3    7 1 
   7    4    5 1 
   8    5   19 1 
   9    5   20 1 
  10    6   15 2 
  11    6   16 1 
  12    7    8 2 
  13    7   12 1 
  14    8    9 1 
  15    8   21 1 
  16    9   10 2 
  17    9   22 1 
  18   10   11 1 
  19   10   17 1 
  20   11   12 2 
  21   11   23 1 
  22   12   24 1 
  23   13   14 1 
  24   13   17 1 
  25   13   25 1 
  26   13   26 1 
  27   14   27 1 
  28   14   28 1 
  29   14   29 1 
  30   16   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL
@MOLECULE
DOWDEY
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -10.2513    -3.9545    12.4681 O.3      1  UNCH -0.3000
   2 C1      -9.5337    -2.9463    12.9851 C.2      1  UNCH  0.6500
   3 N1      -8.9537    -2.9481    14.1331 N.2      1  UNCH -0.6210
   4 C2      -9.0474    -4.0782    14.9032 C.2      1  UNCH  0.2720
   5 C3      -9.7301    -5.1620    14.4970 C.2      1  UNCH  0.0794
   6 C4     -10.3790    -5.0900    13.1876 C.2      1  UNCH  0.7056
   7 N2      -9.4937    -1.8815    12.1509 N.3      1  UNCH -0.8500
   8 S1      -8.2515    -4.1053    16.4843 S.3      1  UNCH -0.3310
   9 C5      -7.3052    -2.5665    16.4433 C.3      1  UNCH  0.2300
  10 C6      -9.8717    -6.3640    15.2398 C.1      1  UNCH  0.4921
  11 N3      -9.9836    -7.3436    15.8533 N.1      1  UNCH -0.5571
  12 O2     -11.0323    -6.0296    12.7439 O.2      1  UNCH -0.5700
  13 H1      -9.2429    -1.0075    12.5977 H        1  UNCH  0.4000
  14 H2     -10.2515    -1.8143    11.4824 H        1  UNCH  0.4000
  15 H3      -6.7300    -2.4777    17.3691 H        1  UNCH  0.0000
  16 H4      -6.6046    -2.5633    15.6036 H        1  UNCH  0.0000
  17 H5      -7.9710    -1.7020    16.3710 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    2    3 2 
   4    2    7 am
   5    3    4 1 
   6    4    5 2 
   7    4    8 1 
   8    5    6 1 
   9    5   10 1 
  10    6   12 2 
  11    7   13 1 
  12    7   14 1 
  13    8    9 1 
  14    9   15 1 
  15    9   16 1 
  16    9   17 1 
  17   10   11 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE
@MOLECULE
DOXXAP
   17    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -8.3630    -1.6800    13.8143 C.2      1  DOXX  0.9060
   2 C2      -8.3821    -3.1672    14.2295 C.3      1  DOXX  0.3970
   3 C3      -9.2878    -3.8215    13.1972 C.3      1  DOXX  0.0990
   4 N1      -8.9667    -3.2974    15.6277 N.3      1  DOXX -0.8530
   5 N2      -9.2937    -5.2604    13.4936 N.2      1  DOXX  0.7410
   6 N3      -8.8512    -6.0191    12.5693 N.2      1  DOXX -0.2700
   7 O1      -9.0397    -0.9886    14.6399 O.2      1  DOXX -0.9000
   8 O2      -7.7173    -1.3891    12.7855 O.3      1  DOXX -0.9000
   9 O3      -9.7207    -5.6179    14.6509 O.3      1  DOXX -0.6330
  10 O4      -8.8940    -7.3550    13.0046 O.3      1  DOXX -0.3370
  11 H1      -7.3789    -3.6031    14.2636 H        1  DOXX  0.0000
  12 H2      -8.9306    -3.6701    12.1721 H        1  DOXX  0.0000
  13 H3     -10.3244    -3.4701    13.2590 H        1  DOXX  0.0000
  14 H4      -9.5668    -2.4462    15.7077 H        1  DOXX  0.4500
  15 H5      -9.5060    -4.1688    15.7568 H        1  DOXX  0.4500
  16 H6      -8.2476    -3.1790    16.3434 H        1  DOXX  0.4500
  17 H7      -8.5837    -7.8441    12.2212 H        1  DOXX  0.4000
@BOND
   1    1    8 1 
   2    1    7 2 
   3    1    2 1 
   4    2   11 1 
   5    2    4 1 
   6    2    3 1 
   7    3   13 1 
   8    3   12 1 
   9    3    5 1 
  10    4   16 1 
  11    4   15 1 
  12    4   14 1 
  13    5    9 1 
  14    5    6 2 
  15    6   10 1 
  16   10   17 1 
@SUBSTRUCTURE
   1  DOXX    1
@COMMENT
COMMENT L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI
@MOLECULE
DOXZOF
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1     -11.3080    -2.5705    12.8477 O.3      1  DOXZ -0.3370
   2 N1     -11.6141    -3.6822    13.6403 N.2      1  DOXZ -0.5130
   3 C1     -10.5468    -4.1521    14.1792 C.2      1  DOXZ  0.3108
   4 C2     -10.3125    -5.3429    15.1239 C.3      1  DOXZ  0.1610
   5 C21     -8.8714    -4.8977    15.0309 C.2      1  DOXZ -0.1080
   6 C3      -7.5813    -5.1373    15.4326 C.2      1  DOXZ -0.1500
   7 C4      -6.5912    -4.2724    14.9440 C.2      1  DOXZ -0.1500
   8 C5      -6.9133    -3.2020    14.0757 C.2      1  DOXZ -0.1500
   9 C6      -8.2323    -2.9751    13.6788 C.2      1  DOXZ -0.1500
  10 C61     -9.1562    -3.8482    14.1849 C.2      1  DOXZ  0.0862
  11 H1     -12.1841    -2.3145    12.5041 H        1  DOXZ  0.4000
  12 H2     -10.7988    -5.2408    16.0982 H        1  DOXZ  0.0000
  13 H2_    -10.5583    -6.3142    14.6855 H        1  DOXZ  0.0000
  14 H3      -7.3343    -5.9570    16.0975 H        1  DOXZ  0.1500
  15 H4      -5.5539    -4.4251    15.2366 H        1  DOXZ  0.1500
  16 H5      -6.1211    -2.5495    13.7148 H        1  DOXZ  0.1500
  17 H6      -8.5105    -2.1659    13.0165 H        1  DOXZ  0.1500
@BOND
   1    1   11 1 
   2    1    2 1 
   3    2    3 2 
   4    3   10 1 
   5    3    4 1 
   6    4   13 1 
   7    4   12 1 
   8    4    5 1 
   9    5   10 1 
  10    5    6 2 
  11    6   14 1 
  12    6    7 1 
  13    7   15 1 
  14    7    8 2 
  15    8   16 1 
  16    8    9 1 
  17    9   17 1 
  18    9   10 2 
@SUBSTRUCTURE
   1  DOXZ    1
@COMMENT
COMMENT 2H-BENZOCYCLOBUTEN-1-ONE OXIME
@MOLECULE
DOZFON
   20    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 F1       1.7771    -3.1159     3.3637 F        1  DOZF -0.3400
   2 F2       1.8911    -3.9775     1.3355 F        1  DOZF -0.3400
   3 O1       0.4038    -1.6630     0.4454 O.2      1  DOZF -0.5700
   4 O2       4.0727    -2.6737     1.1658 O.3      1  DOZF -0.5200
   5 O3       3.3480    -1.0670     2.4863 O.2      1  DOZF -0.5200
   6 N1       0.4308    -0.9015     2.5921 N.3      1  DOZF -0.1830
   7 N2      -0.3399     0.2227     2.1088 N.3      1  DOZF -0.7030
   8 N3       3.2116    -2.1493     1.8815 N.2      1  DOZF  0.7998
   9 C1       0.8505    -1.7912     1.5876 C.2      1  DOZF  0.5690
  10 C2       1.8693    -2.8202     2.0368 C.3      1  DOZF  0.9812
  11 C3      -1.6035     0.2824     2.9078 C.3      1  DOZF  0.5030
  12 C4       0.5180     1.4508     2.1740 C.3      1  DOZF  0.5030
  13 H2      -0.5793     0.0317     1.1096 H        1  DOZF  0.4500
  14 H31     -2.2010     1.1122     2.5217 H        1  DOZF  0.0000
  15 H32     -2.1414    -0.6600     2.7704 H        1  DOZF  0.0000
  16 H33     -1.3516     0.4444     3.9598 H        1  DOZF  0.0000
  17 H41      0.7979     1.6335     3.2154 H        1  DOZF  0.0000
  18 H42      1.4006     1.2865     1.5497 H        1  DOZF  0.0000
  19 H43     -0.0682     2.2846     1.7794 H        1  DOZF  0.0000
  20 H1       0.9802    -0.7827     3.4517 H        1  DOZF  0.3700
@BOND
   1    1   10 1 
   2    2   10 1 
   3    3    9 2 
   4    4    8 1 
   5    5    8 2 
   6    6   20 1 
   7    6    9 am
   8    6    7 1 
   9    7   13 1 
  10    7   12 1 
  11    7   11 1 
  12    8   10 1 
  13    9   10 1 
  14   11   16 1 
  15   11   15 1 
  16   11   14 1 
  17   12   19 1 
  18   12   18 1 
  19   12   17 1 
@SUBSTRUCTURE
   1  DOZF    1
@COMMENT
COMMENT 1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE
@MOLECULE
DOZNIP
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -9.2538    -3.7309    18.2863 O.3      1  DOZN -0.5200
   2 O2     -10.6238    -5.3475    17.6690 O.2      1  DOZN -0.5200
   3 O3      -7.0207    -3.7908    11.0881 O.3      1  DOZN -0.5200
   4 O4      -8.1822    -5.6346    11.4348 O.2      1  DOZN -0.5200
   5 N1      -9.6381    -4.6157    17.5140 N.2      1  DOZN  1.0440
   6 N2      -8.8041    -5.0096    16.5452 N.3      1  DOZN -0.5000
   7 N3      -9.1961    -2.8587    15.3794 N.2      1  DOZN -0.6500
   8 N4      -9.2745    -2.5459    14.0549 N.2      1  DOZN -0.6500
   9 N5      -8.8105    -4.6775    14.2226 N.3      1  DOZN -0.9667
  10 N6      -8.9844    -3.6519    11.9887 N.3      1  DOZN -0.5000
  11 N7      -7.9824    -4.4197    11.5462 N.2      1  DOZN  1.0440
  12 C1      -8.9449    -4.1786    15.4598 C.2      1  DOZN  0.7293
  13 C2      -8.9967    -3.6687    13.3637 C.2      1  DOZN  0.7293
  14 H1      -8.9391    -2.6898    11.6984 H        1  DOZN  0.4000
  15 H2      -8.9286    -5.9542    16.2262 H        1  DOZN  0.4000
@BOND
   1    1    5 1 
   2    2    5 2 
   3    3   11 1 
   4    4   11 2 
   5    5    6 1 
   6    6   15 1 
   7    6   12 am
   8    7   12 2 
   9    7    8 1 
  10    8   13 2 
  11    9   13 am
  12    9   12 am
  13   10   14 1 
  14   10   13 am
  15   10   11 1 
@SUBSTRUCTURE
   1  DOZN    1
@COMMENT
COMMENT POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE
@MOLECULE
DUBNET
   22    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -8.0655    -5.0607    12.1319 O.2      1  UNCH -0.5700
   2 O2      -7.8453    -2.0336    15.4601 O.2      1  UNCH -0.5700
   3 N1      -9.7494    -4.0248    13.3769 N.3      1  UNCH -0.3601
   4 N2      -7.6932    -3.1408    13.4090 N.3      1  UNCH -0.4201
   5 N3      -9.6791    -3.0593    14.4385 N.3      1  UNCH -0.3601
   6 C1     -10.5603    -5.1368    13.9117 C.3      1  UNCH  0.4383
   7 C2      -9.7681    -5.7783    15.0351 C.2      1  UNCH -0.2882
   8 C3      -9.7023    -4.8745    16.0289 C.2      1  UNCH -0.2882
   9 C4     -10.4518    -3.6447    15.5523 C.3      1  UNCH  0.4383
  10 C5     -11.5675    -4.3489    14.7642 C.3      1  UNCH  0.0000
  11 C6      -8.4599    -4.1526    12.8487 C.2      1  UNCH  0.6900
  12 C7      -8.3493    -2.6318    14.5209 C.2      1  UNCH  0.6900
  13 C8      -6.2649    -3.0782    13.2576 C.3      1  UNCH  0.3001
  14 H1     -10.9596    -5.8042    13.1485 H        1  UNCH  0.0000
  15 H2      -9.3019    -6.7507    15.0012 H        1  UNCH  0.1500
  16 H3      -9.1720    -4.9655    16.9641 H        1  UNCH  0.1500
  17 H4     -10.7501    -2.9250    16.3141 H        1  UNCH  0.0000
  18 H51    -12.1716    -3.6522    14.1706 H        1  UNCH  0.0000
  19 H52    -12.2253    -4.9762    15.3782 H        1  UNCH  0.0000
  20 H81     -5.8089    -3.8290    13.9104 H        1  UNCH  0.0000
  21 H82     -5.9912    -3.2935    12.2212 H        1  UNCH  0.0000
  22 H83     -5.9035    -2.0877    13.5470 H        1  UNCH  0.0000
@BOND
   1    1   11 2 
   2    2   12 2 
   3    3    5 1 
   4    3    6 1 
   5    3   11 am
   6    4   11 am
   7    4   12 am
   8    4   13 1 
   9    5    9 1 
  10    5   12 am
  11    6    7 1 
  12    6   10 1 
  13    6   14 1 
  14    7    8 2 
  15    7   15 1 
  16    8    9 1 
  17    8   16 1 
  18    9   10 1 
  19    9   17 1 
  20   10   18 1 
  21   10   19 1 
  22   13   20 1 
  23   13   21 1 
  24   13   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P
@MOLECULE
DUDMUK
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -1.7951     0.5043     9.4126 N.3      1  DUDM -0.4870
   2 N2      -1.9618     0.6279     8.0621 N.2      1  DUDM -0.5030
   3 C3      -2.6764     1.6455     7.6787 C.2      1  DUDM  0.6000
   4 N4      -3.2441     2.6040     8.4909 N.2      1  DUDM -0.2110
   5 N5      -2.8806     2.6807     9.6875 N.2      1  DUDM -0.2460
   6 C6      -1.8423     1.7515    10.1918 C.3      1  DUDM  0.5160
   7 C7      -0.7003    -0.3731     9.8110 C.3      1  DUDM  0.5500
   8 C8      -2.9421     1.8434     6.2123 C.3      1  DUDM  0.0610
   9 C9      -2.1778     1.5192    11.6679 C.3      1  DUDM  0.0000
  10 O10      0.5172     0.1118     9.2772 O.3      1  DUDM -0.6800
  11 H71     -0.5969    -0.4978    10.8914 H        1  DUDM  0.0000
  12 H72     -0.8685    -1.3761     9.4021 H        1  DUDM  0.0000
  13 H81     -2.5494     2.8151     5.8995 H        1  DUDM  0.0000
  14 H82     -2.4632     1.0569     5.6228 H        1  DUDM  0.0000
  15 H83     -4.0206     1.8203     6.0319 H        1  DUDM  0.0000
  16 H91     -1.3786     0.9945    12.1985 H        1  DUDM  0.0000
  17 H92     -2.3305     2.4755    12.1820 H        1  DUDM  0.0000
  18 H93     -3.1032     0.9421    11.7771 H        1  DUDM  0.0000
  19 H10      0.2421     0.3862     8.3822 H        1  DUDM  0.4000
  20 H1      -0.8817     2.2776    10.1208 H        1  DUDM  0.0000
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 1 
   4    2    3 2 
   5    3    8 1 
   6    3    4 am
   7    4    5 2 
   8    5    6 1 
   9    6   20 1 
  10    6    9 1 
  11    7   12 1 
  12    7   11 1 
  13    7   10 1 
  14    8   15 1 
  15    8   14 1 
  16    8   13 1 
  17    9   18 1 
  18    9   17 1 
  19    9   16 1 
  20   10   19 1 
@SUBSTRUCTURE
   1  DUDM    1
@COMMENT
COMMENT 1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE
@MOLECULE
DUGMUN
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       1.9699     1.9209     9.7283 O.3      1  DUGM -0.3370
   2 N1       0.7055     2.0083     9.1299 N.2      1  DUGM -0.5130
   3 N2       0.7594    -0.8600    11.0566 N.1      1  DUGM -0.5571
   4 C1      -0.0836     1.0204     9.4482 C.2      1  DUGM  0.4688
   5 C2       0.4160    -0.0070    10.3437 C.1      1  DUGM  0.4521
   6 C3      -1.4703     0.9123     8.9272 C.2      1  DUGM  0.0862
   7 C4      -1.9479     1.9085     8.0619 C.2      1  DUGM -0.1500
   8 C5      -3.2463     1.8405     7.5520 C.2      1  DUGM -0.1500
   9 C6      -4.0776     0.7787     7.9014 C.2      1  DUGM -0.1500
  10 C7      -3.6135    -0.2161     8.7600 C.2      1  DUGM -0.1500
  11 C8      -2.3148    -0.1530     9.2733 C.2      1  DUGM -0.1500
  12 H1       2.4248     2.7175     9.3941 H        1  DUGM  0.4000
  13 H4      -1.3150     2.7466     7.7762 H        1  DUGM  0.1500
  14 H5      -3.6080     2.6170     6.8820 H        1  DUGM  0.1500
  15 H6      -5.0887     0.7261     7.5041 H        1  DUGM  0.1500
  16 H7      -4.2646    -1.0444     9.0314 H        1  DUGM  0.1500
  17 H8      -1.9920    -0.9497     9.9400 H        1  DUGM  0.1500
@BOND
   1    1    2 1 
   2    1   12 1 
   3    2    4 2 
   4    3    5 3 
   5    4    5 1 
   6    4    6 1 
   7    6    7 2 
   8    6   11 1 
   9    7    8 1 
  10    7   13 1 
  11    8    9 2 
  12    8   14 1 
  13    9   10 1 
  14    9   15 1 
  15   10   11 2 
  16   10   16 1 
  17   11   17 1 
@SUBSTRUCTURE
   1  DUGM    1
@COMMENT
COMMENT HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C)
@MOLECULE
DUGWIL01
   19    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -0.8688     0.1869     9.8981 S.3      1  UNCH  1.3328
   2 S2      -0.7420     1.3169     7.2349 S.3      1  UNCH  1.3328
   3 O1       0.4486    -0.3400     9.6168 O.3      1  UNCH -0.6500
   4 O2      -1.8035    -0.6103    10.6688 O.3      1  UNCH -0.6500
   5 O3      -0.0179     2.4421     7.7859 O.3      1  UNCH -0.6500
   6 O4      -1.6514     1.5288     6.1239 O.3      1  UNCH -0.6500
   7 N1      -1.6202     0.5981     8.4628 N.3      1  UNCH -0.6317
   8 C1      -0.6771     1.7428    10.7515 C.3      1  UNCH  0.1052
   9 C2       0.4144     0.0640     6.7097 C.3      1  UNCH  0.1052
  10 C3      -3.0144     1.0619     8.5635 C.3      1  UNCH  0.3557
  11 H1      -0.3241     1.5193    11.7615 H        1  UNCH  0.0000
  12 H2       0.0637     2.3599    10.2461 H        1  UNCH  0.0000
  13 H3      -1.6435     2.2452    10.8112 H        1  UNCH  0.0000
  14 H4       0.7817     0.3521     5.7212 H        1  UNCH  0.0000
  15 H5       1.2590     0.0160     7.3946 H        1  UNCH  0.0000
  16 H6      -0.1060    -0.8924     6.6357 H        1  UNCH  0.0000
  17 H7      -3.5341     0.6246     9.4205 H        1  UNCH  0.0000
  18 H8      -3.0581     2.1509     8.6610 H        1  UNCH  0.0000
  19 H9      -3.5778     0.7484     7.6789 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    7 1 
   4    1    8 1 
   5    2    5 1 
   6    2    6 1 
   7    2    7 1 
   8    2    9 1 
   9    7   10 1 
  10    8   11 1 
  11    8   12 1 
  12    8   13 1 
  13    9   14 1 
  14    9   15 1 
  15    9   16 1 
  16   10   17 1 
  17   10   18 1 
  18   10   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-METHYLDIMESYLAMINE (AT -95 DEG.C)
@MOLECULE
DUJHEV
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -2.0806     3.5126     8.7379 S.3      1  UNCH  1.3340
   2 O1      -1.9680     4.2601     9.9759 O.3      1  UNCH -0.6500
   3 O2      -2.8197     4.0734     7.6229 O.3      1  UNCH -0.6500
   4 C1      -0.0778     1.8757     8.1429 C.2      1  UNCH -0.0410
   5 C2      -0.5013     3.1405     8.1958 C.2      1  UNCH -0.1670
   6 C3      -2.7687     1.9877     9.1080 C.2      1  UNCH -0.1670
   7 C4      -2.0728     0.8588     8.9458 C.2      1  UNCH -0.0410
   8 N1      -0.7712     0.7198     8.4857 N.3      1  UNCH -0.2780
   9 C5      -0.1099    -0.5206     8.3448 C.2      1  UNCH  0.5690
  10 C6      -0.8752    -1.7681     8.7208 C.3      1  UNCH  0.0610
  11 O3       1.0493    -0.6260     7.9335 O.2      1  UNCH -0.5700
  12 H1       0.9402     1.7097     7.7876 H        1  UNCH  0.1500
  13 H2       0.1279     3.9680     7.9024 H        1  UNCH  0.1500
  14 H3      -3.7846     1.9891     9.4756 H        1  UNCH  0.1500
  15 H4      -2.5923    -0.0587     9.2066 H        1  UNCH  0.1500
  16 H61     -1.7607    -1.8768     8.0891 H        1  UNCH  0.0000
  17 H62     -0.2377    -2.6434     8.5595 H        1  UNCH  0.0000
  18 H63     -1.1491    -1.7427     9.7787 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    5 1 
   4    1    6 1 
   5    4    5 2 
   6    4    8 1 
   7    4   12 1 
   8    5   13 1 
   9    6    7 2 
  10    6   14 1 
  11    7    8 1 
  12    7   15 1 
  13    8    9 am
  14    9   10 1 
  15    9   11 2 
  16   10   16 1 
  17   10   17 1 
  18   10   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE
@MOLECULE
DUJMEA
   35    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -1.8143     0.4830     7.9455 C.3      1  UNCH  0.7300
   2 O1      -1.4151    -0.6340     7.1083 O.3      1  UNCH -0.5600
   3 C2       0.0019    -0.8248     7.0189 C.3      1  UNCH  0.2800
   4 C3       0.7737     0.4322     6.6028 C.3      1  UNCH  0.2700
   5 N1       0.5249     1.5251     7.5508 N.3      1  UNCH -0.8100
   6 C100     1.2961     2.7148     7.2100 C.3      1  UNCH  0.2700
   7 C4      -0.9333     1.8023     7.5716 C.3      1  UNCH  0.5500
   8 O2      -1.3162     2.3619     6.2940 O.3      1  UNCH -0.5600
   9 C5      -2.7139     2.6321     6.2555 C.3      1  UNCH  0.2800
  10 C6      -3.5131     1.3416     6.4247 C.3      1  UNCH  0.2700
  11 N2      -3.2778     0.7418     7.7467 N.3      1  UNCH -0.8100
  12 C200    -4.1017    -0.4580     7.8971 C.3      1  UNCH  0.2700
  13 C7      -1.5796     0.1043     9.4047 C.2      1  UNCH -0.0400
  14 C8      -1.4161    -1.1007    10.0689 C.2      1  UNCH -0.1500
  15 O3      -1.5611     1.1247    10.3208 O.3      1  UNCH -0.2800
  16 C9      -1.3613     0.5698    11.5420 C.2      1  UNCH -0.0100
  17 C10     -1.2655    -0.7968    11.4420 C.2      1  UNCH -0.1500
  18 H4      -1.1246     2.5757     8.3282 H        1  UNCH  0.0000
  19 H8      -1.4134    -2.0770     9.6047 H        1  UNCH  0.1500
  20 H9      -1.3160     1.2654    12.3681 H        1  UNCH  0.1500
  21 H10     -1.1144    -1.4874    12.2592 H        1  UNCH  0.1500
  22 H21      0.3863    -1.2149     7.9672 H        1  UNCH  0.0000
  23 H22      0.1683    -1.6090     6.2725 H        1  UNCH  0.0000
  24 H31      1.8429     0.1897     6.5846 H        1  UNCH  0.0000
  25 H32      0.4839     0.7187     5.5839 H        1  UNCH  0.0000
  26 H11      2.3684     2.5039     7.2901 H        1  UNCH  0.0000
  27 H12      1.1011     3.0776     6.1947 H        1  UNCH  0.0000
  28 H13      1.0844     3.5269     7.9143 H        1  UNCH  0.0000
  29 H51     -2.9356     3.0758     5.2796 H        1  UNCH  0.0000
  30 H52     -2.9715     3.3742     7.0208 H        1  UNCH  0.0000
  31 H61     -3.2420     0.6365     5.6283 H        1  UNCH  0.0000
  32 H62     -4.5768     1.5826     6.3119 H        1  UNCH  0.0000
  33 H21_    -3.8536    -1.2399     7.1708 H        1  UNCH  0.0000
  34 H22_    -5.1604    -0.2057     7.7632 H        1  UNCH  0.0000
  35 H23_    -4.0272    -0.8802     8.9035 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1   11 1 
   4    1   13 1 
   5    2    3 1 
   6    3    4 1 
   7    3   22 1 
   8    3   23 1 
   9    4    5 1 
  10    4   24 1 
  11    4   25 1 
  12    5    6 1 
  13    5    7 1 
  14    6   26 1 
  15    6   27 1 
  16    6   28 1 
  17    7    8 1 
  18    7   18 1 
  19    8    9 1 
  20    9   10 1 
  21    9   29 1 
  22    9   30 1 
  23   10   11 1 
  24   10   31 1 
  25   10   32 1 
  26   11   12 1 
  27   12   33 1 
  28   12   34 1 
  29   12   35 1 
  30   13   14 2 
  31   13   15 1 
  32   14   17 1 
  33   14   19 1 
  34   15   16 1 
  35   16   17 2 
  36   16   20 1 
  37   17   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 10-(2-FURYL)-4,8-DIMETHYL-4,8-DIAZA-1,5-DIOXADECALIN
@MOLECULE
DUKVAG
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -0.9421     1.4984     9.4371 S.3      1  DUKV -0.1330
   2 N1      -1.9855    -0.4054     8.1713 N.2      1  DUKV -0.3970
   3 N2      -2.3867     0.7023     7.4467 N.2      1  DUKV -0.2911
   4 N3      -0.7314    -1.1153    10.0457 N.3      1  DUKV -0.7320
   5 N4      -2.0663     3.0304     7.5501 N.3      1  DUKV -0.8840
   6 C1      -1.2177    -0.1908     9.2410 C.2      1  DUKV  0.8250
   7 C2      -1.8883     1.7837     8.0094 C.2      1  DUKV  0.4621
   8 H1      -2.2546    -1.3507     7.9051 H        1  DUKV  0.4500
   9 H31     -0.1597    -0.7971    10.8188 H        1  DUKV  0.4500
  10 H32     -0.9188    -2.0941     9.8867 H        1  DUKV  0.4500
  11 H41     -1.8690     3.8362     8.1356 H        1  DUKV  0.4000
  12 H42     -2.7751     3.1998     6.8410 H        1  DUKV  0.4000
@BOND
   1    1    7 1 
   2    1    6 1 
   3    2    8 1 
   4    2    6 2 
   5    2    3 1 
   6    3    7 2 
   7    4   10 1 
   8    4    9 1 
   9    4    6 am
  10    5   12 1 
  11    5   11 1 
  12    5    7 am
@SUBSTRUCTURE
   1  DUKV    1
@COMMENT
COMMENT 2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE
@MOLECULE
DUKWUB
   28    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.1781     0.5209     5.9445 S.3      1  DUKV  1.3785
   2 O51      0.6545    -0.2137    10.2025 O.3      1  DUKV -0.6800
   3 O1       1.6020    -1.4519     8.4761 O.3      1  DUKV -0.5600
   4 O11      2.4844     1.8743     6.3503 O.3      1  DUKV -0.6500
   5 O12      2.8932     0.3391     4.5072 O.3      1  DUKV -0.6837
   6 O13      0.8220     0.0397     5.8226 O.3      1  DUKV -0.6500
   7 O21      5.0742    -0.3738     9.1091 O.3      1  DUKV -0.6800
   8 O31      4.4762    -1.8179    11.4701 O.3      1  DUKV -0.6800
   9 N1       1.7148    -2.0348    12.2183 N.3      1  DUKV -0.9900
  10 C1       2.7730    -0.6324     8.3308 C.3      1  DUKV  0.2800
  11 C2       3.9024    -1.1853     9.2099 C.3      1  DUKV  0.2800
  12 C3       3.4386    -1.2294    10.6684 C.3      1  DUKV  0.2800
  13 C4       2.1446    -2.0493    10.7973 C.3      1  DUKV  0.2700
  14 C5       1.0903    -1.5032     9.8015 C.3      1  DUKV  0.5600
  15 C11      3.1825    -0.6349     6.8623 C.3      1  DUKV  0.1052
  16 H11      1.3792    -1.0853    12.4192 H        1  DUKV  0.3600
  17 H12      0.8814    -2.6178    12.3141 H        1  DUKV  0.3600
  18 H112     4.2164    -0.3042     6.7237 H        1  DUKV  0.0000
  19 H111     3.0419    -1.6189     6.4039 H        1  DUKV  0.0000
  20 H1       2.5419     0.3954     8.6390 H        1  DUKV  0.0000
  21 H4       2.3745    -3.0903    10.5365 H        1  DUKV  0.0000
  22 H2       4.1810    -2.1964     8.8869 H        1  DUKV  0.0000
  23 H3       3.3030    -0.2071    11.0448 H        1  DUKV  0.0000
  24 H5       0.2191    -2.1677     9.8022 H        1  DUKV  0.0000
  25 H21      5.6359    -0.6453     9.8652 H        1  DUKV  0.4000
  26 H31      4.0256    -2.0527    12.3092 H        1  DUKV  0.4000
  27 H51     -0.1183    -0.0232     9.6404 H        1  DUKV  0.4000
  28 H120     3.2271     1.2182     4.2254 H        1  DUKV  0.5000
@BOND
   1    1    4 1 
   2    1    5 1 
   3    1    6 1 
   4    1   15 1 
   5    2   14 1 
   6    2   27 1 
   7    3   10 1 
   8    3   14 1 
   9    5   28 1 
  10    7   11 1 
  11    7   25 1 
  12    8   12 1 
  13    8   26 1 
  14    9   13 1 
  15    9   16 1 
  16    9   17 1 
  17   10   11 1 
  18   10   15 1 
  19   10   20 1 
  20   11   12 1 
  21   11   22 1 
  22   12   13 1 
  23   12   23 1 
  24   13   14 1 
  25   13   21 1 
  26   14   24 1 
  27   15   18 1 
  28   15   19 1 
@SUBSTRUCTURE
   1  DUKV    1
@COMMENT
COMMENT 2-AMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE-6-SULFONIC ACID
@MOLECULE
DULTIN
   24    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1     -2.7445     0.7339     5.6239 BR       1  DUKZ -0.2300
   2 C1      -1.1172     1.0443     8.0047 C.3      1  DUKZ  0.2579
   3 C2      -1.9940     0.0298     7.2896 C.3      1  DUKZ  0.2300
   4 C3      -3.1199    -0.2319     8.2822 C.3      1  DUKZ  0.2700
   5 N1      -3.3475     1.0463     8.9959 N.3      1  DUKZ -0.7496
   6 C5      -3.5196     0.8413    10.4405 C.3      1  DUKZ  0.2700
   7 C6      -2.1254     0.6207    11.0182 C.3      1  DUKZ  0.0000
   8 C7      -1.2119     1.3649    10.0659 C.3      1  DUKZ  0.2579
   9 C8      -2.0825     1.8278     8.8958 C.3      1  DUKZ  0.2096
  10 C9      -0.0852     1.7899     7.1672 C.3      1  DUKZ  0.2800
  11 O1      -0.4639     0.4592     9.1926 O.3      1  DUKZ -0.5158
  12 O2       0.8449     2.4715     8.0144 O.3      1  DUKZ -0.6800
  13 H2      -1.4550    -0.8823     7.0172 H        1  DUKZ  0.0000
  14 H3      -2.8006    -1.0285     8.9665 H        1  DUKZ  0.0000
  15 H31     -4.0473    -0.5735     7.8103 H        1  DUKZ  0.0000
  16 H5      -4.2076     0.0234    10.6809 H        1  DUKZ  0.0000
  17 H51     -3.9509     1.7553    10.8681 H        1  DUKZ  0.0000
  18 H6      -1.8745    -0.4448    11.0628 H        1  DUKZ  0.0000
  19 H61     -2.0615     1.0255    12.0334 H        1  DUKZ  0.0000
  20 H7      -0.5545     2.1187    10.5090 H        1  DUKZ  0.0000
  21 H8      -2.1838     2.9042     8.7450 H        1  DUKZ  0.0000
  22 H9       0.4885     1.0981     6.5419 H        1  DUKZ  0.0000
  23 H91     -0.5480     2.5410     6.5211 H        1  DUKZ  0.0000
  24 H21      1.1777     1.7953     8.6365 H        1  DUKZ  0.4000
@BOND
   1    1    3 1 
   2    2    3 1 
   3    2    9 1 
   4    2   10 1 
   5    2   11 1 
   6    3    4 1 
   7    3   13 1 
   8    4    5 1 
   9    4   14 1 
  10    4   15 1 
  11    5    6 1 
  12    5    9 1 
  13    6    7 1 
  14    6   16 1 
  15    6   17 1 
  16    7    8 1 
  17    7   18 1 
  18    7   19 1 
  19    8    9 1 
  20    8   11 1 
  21    8   20 1 
  22    9   21 1 
  23   10   12 1 
  24   10   22 1 
  25   10   23 1 
  26   12   24 1 
@SUBSTRUCTURE
   1  DUKZ    1
@COMMENT
COMMENT 2ALPHA-BROMO-1BETA,7BETA-EPOXY-TRACHELANTHAMIDINE
@MOLECULE
DUMHIC
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       8.6734     9.3292     1.1883 O.3      1  DULY -0.5600
   2 C2       9.3325     9.3127    -0.0804 C.3      1  DULY  0.2800
   3 C3      10.1166     8.0330    -0.3387 C.3      1  DULY  0.2800
   4 O3       9.2451     6.9526    -0.6780 O.3      1  DULY -0.4300
   5 C34      9.8973     5.8342    -0.2784 C.2      1  DULY  0.6800
   6 S1       9.4310     4.3188    -0.6879 S.2      1  DULY -0.3800
   7 C4      10.8672     7.4863     0.8527 C.3      1  DULY  0.2800
   8 O4      10.9674     6.0968     0.5120 O.3      1  DULY -0.4300
   9 C5      10.1122     7.6527     2.1825 C.3      1  DULY  0.2800
  10 O5      10.9420     7.3925     3.3304 O.3      1  DULY -0.5600
  11 C51     11.3139     6.0295     3.4826 C.3      1  DULY  0.2800
  12 C6       9.5741     9.0941     2.2729 C.3      1  DULY  0.5600
  13 O6      10.6534    10.0345     2.2606 O.3      1  DULY -0.5600
  14 C61     10.2445    11.3095     2.7392 C.3      1  DULY  0.2800
  15 H21      8.5541     9.4348    -0.8411 H        1  DULY  0.0000
  16 H22      9.9918    10.1855    -0.1464 H        1  DULY  0.0000
  17 H3      10.7789     8.1789    -1.2015 H        1  DULY  0.0000
  18 H4      11.8767     7.9059     0.9229 H        1  DULY  0.0000
  19 H5       9.2567     6.9648     2.2193 H        1  DULY  0.0000
  20 H511    12.0826     5.7575     2.7552 H        1  DULY  0.0000
  21 H512    10.4458     5.3697     3.3925 H        1  DULY  0.0000
  22 H513    11.7406     5.9049     4.4818 H        1  DULY  0.0000
  23 H6       9.0178     9.1947     3.2132 H        1  DULY  0.0000
  24 H611     9.9289    11.2430     3.7848 H        1  DULY  0.0000
  25 H612     9.4350    11.7152     2.1251 H        1  DULY  0.0000
  26 H613    11.0998    11.9878     2.6784 H        1  DULY  0.0000
@BOND
   1    1    2 1 
   2    1   12 1 
   3    2    3 1 
   4    2   15 1 
   5    2   16 1 
   6    3    4 1 
   7    3    7 1 
   8    3   17 1 
   9    4    5 1 
  10    5    6 2 
  11    5    8 1 
  12    7    8 1 
  13    7    9 1 
  14    7   18 1 
  15    9   10 1 
  16    9   12 1 
  17    9   19 1 
  18   10   11 1 
  19   11   20 1 
  20   11   21 1 
  21   11   22 1 
  22   12   13 1 
  23   12   23 1 
  24   13   14 1 
  25   14   24 1 
  26   14   25 1 
  27   14   26 1 
@SUBSTRUCTURE
   1  DULY    1
@COMMENT
COMMENT METHYL 2-O-METHYL-3,4-O-THIOCARBONYL-BETA-L-ARABINOSIDE
@MOLECULE
DUMPAC
   30    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       3.8901     1.2914     3.4350 O.3      1  UNCH -0.5158
   2 C2       3.5195     2.3018     2.4613 C.3      1  UNCH  0.2579
   3 C3       3.4983     3.3905     3.5719 C.3      1  UNCH  0.0000
   4 C4       4.3385     2.3351     4.3422 C.3      1  UNCH  0.2579
   5 C5       4.1222     4.7450     3.1924 C.3      1  UNCH  0.2700
   6 C6       2.0459     3.5336     4.1031 C.3      1  UNCH  0.2700
   7 N7       5.4617     4.6334     2.5929 N.3      1  UNCH -0.5330
   8 C8       6.5162     5.1033     3.4875 C.3      1  UNCH  0.2700
   9 N9       5.5700     5.0317     1.2747 N.2      1  UNCH  1.0330
  10 O10      4.5887     4.8150     0.5581 O.3      1  UNCH -0.5200
  11 O11      6.6402     5.5325     0.9236 O.2      1  UNCH -0.5200
  12 N12      1.8295     4.6049     5.1036 N.3      1  UNCH -0.5330
  13 C13      0.4050     4.9564     5.1425 C.3      1  UNCH  0.2700
  14 N14      2.3615     4.3164     6.3445 N.2      1  UNCH  1.0330
  15 O15      1.5791     4.0459     7.2571 O.3      1  UNCH -0.5200
  16 O16      3.5903     4.3841     6.4122 O.2      1  UNCH -0.5200
  17 H21      4.2873     2.3731     1.6859 H        1  UNCH  0.0000
  18 H22      2.5622     2.0719     1.9834 H        1  UNCH  0.0000
  19 H41      4.0381     2.1087     5.3678 H        1  UNCH  0.0000
  20 H42      5.4271     2.4355     4.3042 H        1  UNCH  0.0000
  21 H51      3.4233     5.2855     2.5389 H        1  UNCH  0.0000
  22 H52      4.1833     5.3850     4.0813 H        1  UNCH  0.0000
  23 H61      1.6713     2.5741     4.4879 H        1  UNCH  0.0000
  24 H62      1.4238     3.7665     3.2268 H        1  UNCH  0.0000
  25 H81      6.5081     6.1951     3.5879 H        1  UNCH  0.0000
  26 H82      6.4012     4.6728     4.4890 H        1  UNCH  0.0000
  27 H83      7.5078     4.7889     3.1411 H        1  UNCH  0.0000
  28 H131    -0.2321     4.1071     5.4179 H        1  UNCH  0.0000
  29 H132     0.0757     5.3231     4.1631 H        1  UNCH  0.0000
  30 H133     0.2210     5.7774     5.8463 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    4 1 
   3    2    3 1 
   4    2   17 1 
   5    2   18 1 
   6    3    4 1 
   7    3    5 1 
   8    3    6 1 
   9    4   19 1 
  10    4   20 1 
  11    5    7 1 
  12    5   21 1 
  13    5   22 1 
  14    6   12 1 
  15    6   23 1 
  16    6   24 1 
  17    7    8 1 
  18    7    9 1 
  19    8   25 1 
  20    8   26 1 
  21    8   27 1 
  22    9   10 1 
  23    9   11 2 
  24   12   13 1 
  25   12   14 1 
  26   13   28 1 
  27   13   29 1 
  28   13   30 1 
  29   14   15 1 
  30   14   16 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3,3-BIS(METHYL-NITRAMINO-METHYL)-OXETANE
@MOLECULE
DUPHEB
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.2061     3.1854     4.6184 S.3      1  UNCH -0.3310
   2 CL1      0.8736     0.0065     1.4631 CL       1  UNCH -0.1770
   3 C1       5.3168     2.4837     2.3679 C.2      1  UNCH  0.0544
   4 C2       4.2461     2.1942     3.1347 C.2      1  UNCH  0.2010
   5 C3       2.5663     0.3392     3.5895 C.2      1  UNCH  0.1000
   6 C4       1.4285    -0.3192     3.0716 C.2      1  UNCH  0.1770
   7 C5       0.7148    -1.2519     3.8306 C.2      1  UNCH -0.1500
   8 C6       1.1198    -1.5437     5.1299 C.2      1  UNCH -0.1500
   9 C7       2.2351    -0.9046     5.6634 C.2      1  UNCH -0.1500
  10 C8       2.9479     0.0292     4.9018 C.2      1  UNCH -0.1500
  11 C9       2.5035     3.7973     4.5404 C.3      1  UNCH  0.2300
  12 N1       5.5477     1.8608     1.0912 N.2      1  UNCH  0.8356
  13 N2       3.2282     1.3110     2.7953 N.3      1  UNCH -0.6000
  14 O1       4.6783     1.1230     0.6075 O.3      1  UNCH -0.5200
  15 O2       6.6265     2.1324     0.5503 O.2      1  UNCH -0.5200
  16 H1       6.1117     3.1777     2.5974 H        1  UNCH  0.1500
  17 H5      -0.1561    -1.7503     3.4132 H        1  UNCH  0.1500
  18 H6       0.5690    -2.2686     5.7240 H        1  UNCH  0.1500
  19 H7       2.5587    -1.1328     6.6766 H        1  UNCH  0.1500
  20 H8       3.8238     0.4837     5.3540 H        1  UNCH  0.1500
  21 H19      2.3586     4.5449     5.3250 H        1  UNCH  0.0000
  22 H29      2.3078     4.2693     3.5735 H        1  UNCH  0.0000
  23 H39      1.7861     2.9895     4.7030 H        1  UNCH  0.0000
  24 H2       3.2595     0.9952     1.8166 H        1  UNCH  0.4000
@BOND
   1    1    4 1 
   2    1   11 1 
   3    2    6 1 
   4    3    4 2 
   5    3   12 1 
   6    3   16 1 
   7    4   13 1 
   8    5    6 2 
   9    5   10 1 
  10    5   13 1 
  11    6    7 1 
  12    7    8 2 
  13    7   17 1 
  14    8    9 1 
  15    8   18 1 
  16    9   10 2 
  17    9   19 1 
  18   10   20 1 
  19   11   21 1 
  20   11   22 1 
  21   11   23 1 
  22   12   14 1 
  23   12   15 2 
  24   13   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE
@MOLECULE
DUPTAJ
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       1.4285     1.4570     3.6343 N.3      1  DUPT  0.3172
   2 C2       0.4228     0.6678     3.1397 C.2      1  DUPT -0.3016
   3 C3      -0.7215     0.9745     3.8469 C.2      1  DUPT -0.1500
   4 C4      -0.3757     1.9514     4.8179 C.2      1  DUPT -0.1500
   5 C5       0.9711     2.2169     4.6795 C.2      1  DUPT -0.3016
   6 S6       3.0654     1.3206     3.1887 S.3      1  DUPT  1.2950
   7 O7       3.6836     2.5792     3.5610 O.3      1  DUPT -0.6500
   8 O8       3.0647     0.8308     1.8231 O.3      1  DUPT -0.6500
   9 C9       3.6710     0.0444     4.2570 C.2      1  DUPT -0.0090
  10 C10      3.6226    -1.2884     3.8373 C.2      1  DUPT -0.1500
  11 C11      4.1037    -2.2897     4.6804 C.2      1  DUPT -0.1500
  12 C12      4.6351    -1.9578     5.9279 C.2      1  DUPT -0.1500
  13 C13      4.6932    -0.6241     6.3361 C.2      1  DUPT -0.1500
  14 C14      4.2145     0.3839     5.4996 C.2      1  DUPT -0.1500
  15 H2       0.5970    -0.0257     2.3267 H        1  DUPT  0.1500
  16 H3      -1.6996     0.5370     3.6878 H        1  DUPT  0.1500
  17 H4      -1.0384     2.4052     5.5448 H        1  DUPT  0.1500
  18 H5       1.6276     2.8862     5.2211 H        1  DUPT  0.1500
  19 H10      3.2206    -1.5554     2.8622 H        1  DUPT  0.1500
  20 H11      4.0706    -3.3299     4.3644 H        1  DUPT  0.1500
  21 H12      5.0124    -2.7411     6.5816 H        1  DUPT  0.1500
  22 H13      5.1177    -0.3715     7.3051 H        1  DUPT  0.1500
  23 H14      4.2742     1.4215     5.8213 H        1  DUPT  0.1500
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    2 1 
   4    2   15 1 
   5    2    3 2 
   6    3   16 1 
   7    3    4 1 
   8    4   17 1 
   9    4    5 2 
  10    5   18 1 
  11    6    9 1 
  12    6    8 1 
  13    6    7 1 
  14    9   14 1 
  15    9   10 2 
  16   10   19 1 
  17   10   11 1 
  18   11   20 1 
  19   11   12 2 
  20   12   21 1 
  21   12   13 1 
  22   13   22 1 
  23   13   14 2 
  24   14   23 1 
@SUBSTRUCTURE
   1  DUPT    1
@COMMENT
COMMENT 1-PHENYLSULFONYL-PYRROLE
@MOLECULE
DURDID
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       4.9443    -1.6286     8.4086 C.2      1  UNCH -0.1742
   2 C2       5.1435    -2.4380     9.4491 C.2      1  UNCH -0.2882
   3 C3       5.3426    -1.6309    10.6984 C.3      1  UNCH  0.2372
   4 C4       4.6992    -1.8470     6.9710 C.3      1  UNCH  0.1382
   5 C5       6.7397    -1.7870    11.2853 C.3      1  UNCH  0.0000
   6 C6       4.2337    -1.8436    11.7211 C.3      1  UNCH  0.0000
   7 N1       5.2185    -0.2492    10.1641 N.2      1  UNCH  0.5340
   8 N2       4.9948    -0.2650     8.8763 N.2      1  UNCH  0.6690
   9 O1       5.3181     0.8074    10.8745 O.3      1  UNCH -0.6330
  10 O2       4.8515     0.7991     8.1902 O.3      1  UNCH -0.6330
  11 H21      5.1608    -3.5190     9.4082 H        1  UNCH  0.1500
  12 H41      4.6824    -2.9161     6.7354 H        1  UNCH  0.0000
  13 H42      3.7351    -1.4242     6.6712 H        1  UNCH  0.0000
  14 H43      5.4860    -1.3846     6.3666 H        1  UNCH  0.0000
  15 H51      6.8929    -1.1143    12.1369 H        1  UNCH  0.0000
  16 H52      7.5182    -1.5584    10.5475 H        1  UNCH  0.0000
  17 H53      6.9045    -2.8118    11.6367 H        1  UNCH  0.0000
  18 H61      4.3476    -1.1718    12.5796 H        1  UNCH  0.0000
  19 H62      4.2423    -2.8719    12.0997 H        1  UNCH  0.0000
  20 H63      3.2427    -1.6549    11.2911 H        1  UNCH  0.0000
@BOND
   1    1    8 1 
   2    1    4 1 
   3    1    2 2 
   4    2   11 1 
   5    2    3 1 
   6    3    7 1 
   7    3    6 1 
   8    3    5 1 
   9    4   14 1 
  10    4   13 1 
  11    4   12 1 
  12    5   17 1 
  13    5   16 1 
  14    5   15 1 
  15    6   20 1 
  16    6   19 1 
  17    6   18 1 
  18    7    9 1 
  19    7    8 2 
  20    8   10 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3,5,5-TRIMETHYL-3-PYRAZOLINE N,N'-DIOXIDE
@MOLECULE
DUTHIJ
   32    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C2       6.5864     0.0659    12.8160 C.2      1  DUTH  0.0825
   2 C3       6.5342    -1.1560    12.1462 C.2      1  DUTH -0.1500
   3 C4       7.1955    -1.3084    10.9266 C.2      1  DUTH -0.1500
   4 C5       7.9079    -0.2409    10.3795 C.2      1  DUTH -0.1500
   5 C6       7.9693     0.9780    11.0557 C.2      1  DUTH -0.1500
   6 C7       7.3213     1.1262    12.2800 C.2      1  DUTH  0.0825
   7 C9       7.0531     2.2814    14.2684 C.3      1  DUTH  0.2800
   8 C10      5.7434     1.4970    14.4637 C.3      1  DUTH  0.6650
   9 C11      5.4797     1.4379    15.9522 C.2      1  DUTH  0.6038
  10 C13      4.7045     2.0304    18.0266 C.3      1  DUTH  0.4895
  11 C14      5.4171     0.6667    18.1095 C.3      1  DUTH  0.4895
  12 C17      3.4945     1.4538    13.6147 C.3      1  DUTH  0.2800
  13 O1       5.8912     0.1466    13.9936 O.3      1  DUTH -0.3625
  14 O8       7.4451     2.3424    12.8947 O.3      1  DUTH -0.3625
  15 O16      4.6639     2.2306    13.8478 O.3      1  DUTH -0.5600
  16 N12      4.8264     2.3854    16.6062 N.3      1  DUTH -0.7939
  17 N15      5.8492     0.4289    16.7244 N.2      1  DUTH -0.7939
  18 H3       5.9702    -1.9891    12.5565 H        1  DUTH  0.1500
  19 H4       7.1507    -2.2572    10.3960 H        1  DUTH  0.1500
  20 H5       8.4172    -0.3584     9.4253 H        1  DUTH  0.1500
  21 H6       8.5293     1.8066    10.6292 H        1  DUTH  0.1500
  22 H91      6.9352     3.3155    14.6117 H        1  DUTH  0.0000
  23 H92      7.8772     1.8320    14.8382 H        1  DUTH  0.0000
  24 H12      4.4575     3.1863    16.0964 H        1  DUTH  0.4500
  25 H131     5.1993     2.7896    18.6380 H        1  DUTH  0.0000
  26 H132     3.6477     1.9571    18.2964 H        1  DUTH  0.0000
  27 H141     6.2913     0.6999    18.7650 H        1  DUTH  0.0000
  28 H142     4.7390    -0.1313    18.4233 H        1  DUTH  0.0000
  29 H15      6.3199    -0.3779    16.3203 H        1  DUTH  0.4500
  30 H171     3.1628     0.9551    14.5301 H        1  DUTH  0.0000
  31 H172     3.6699     0.7193    12.8240 H        1  DUTH  0.0000
  32 H173     2.7012     2.1282    13.2809 H        1  DUTH  0.0000
@BOND
   1    1   13 1 
   2    1    6 1 
   3    1    2 2 
   4    2   18 1 
   5    2    3 1 
   6    3   19 1 
   7    3    4 2 
   8    4   20 1 
   9    4    5 1 
  10    5   21 1 
  11    5    6 2 
  12    6   14 1 
  13    7   23 1 
  14    7   22 1 
  15    7   14 1 
  16    7    8 1 
  17    8   15 1 
  18    8   13 1 
  19    8    9 1 
  20    9   17 2 
  21    9   16 am
  22   10   26 1 
  23   10   25 1 
  24   10   16 1 
  25   10   11 1 
  26   11   28 1 
  27   11   27 1 
  28   11   17 1 
  29   12   32 1 
  30   12   31 1 
  31   12   30 1 
  32   12   15 1 
  33   16   24 1 
  34   17   29 1 
@SUBSTRUCTURE
   1  DUTH    1
@COMMENT
COMMENT (+)-2-(2-(2-METHOXY-1,4-BENZODIOXAN))-2-IMIDAZOLINE HYDROBR
@MOLECULE
DUVHUX10
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       1.2400     0.9608     1.9737 S.3      1  UNCH -0.1010
   2 S2       0.1507    -0.6942     2.4054 S.3      1  UNCH -0.1410
   3 S3       1.0543    -3.4415     1.6502 S.2      1  UNCH -0.3800
   4 N1       4.1420     2.7321    -2.2700 N.2      1  UNCH -0.6200
   5 N2       3.8133     5.5472    -2.3071 N.2      1  UNCH -0.6200
   6 C1       3.2817     3.3569    -1.4275 C.2      1  UNCH  0.3384
   7 C2       3.1292     4.7418    -1.4560 C.2      1  UNCH  0.1600
   8 C3       4.6661     4.9094    -3.1377 C.2      1  UNCH  0.1600
   9 C4       4.8262     3.5348    -3.1191 C.2      1  UNCH  0.1600
  10 C5       2.5141     2.5281    -0.4859 C.2      1  UNCH -0.1784
  11 C6       2.6327     1.1899    -0.4021 C.2      1  UNCH -0.1500
  12 C7       1.0836    -1.7851     1.3915 C.2      1  UNCH  0.5066
  13 C8       1.8246    -1.0387     0.3198 C.2      1  UNCH -0.1238
  14 C9       1.9126     0.2986     0.5029 C.2      1  UNCH  0.1010
  15 C10      2.3490    -1.8231    -0.8492 C.3      1  UNCH  0.1382
  16 H2       2.4455     5.2557    -0.7888 H        1  UNCH  0.1500
  17 H3       5.2224     5.5369    -3.8247 H        1  UNCH  0.1500
  18 H4       5.5149     3.0367    -3.7921 H        1  UNCH  0.1500
  19 H5       1.8206     3.0707     0.1489 H        1  UNCH  0.1500
  20 H6       3.3412     0.7095    -1.0753 H        1  UNCH  0.1500
  21 H101     2.6327    -1.1950    -1.6975 H        1  UNCH  0.0000
  22 H102     1.5845    -2.5077    -1.2323 H        1  UNCH  0.0000
  23 H103     3.2284    -2.4055    -0.5560 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   14 1 
   3    2   12 1 
   4    3   12 2 
   5    4    6 2 
   6    4    9 1 
   7    5    7 2 
   8    5    8 1 
   9    6    7 1 
  10    6   10 1 
  11    7   16 1 
  12    8    9 2 
  13    8   17 1 
  14    9   18 1 
  15   10   11 2 
  16   10   19 1 
  17   11   14 1 
  18   11   20 1 
  19   12   13 1 
  20   13   14 2 
  21   13   15 1 
  22   15   21 1 
  23   15   22 1 
  24   15   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4-METHYL-5-(2-(2-PYRAZINYL)VINYL)-3H-1,2-DITHIOLE-3-THIONE
@MOLECULE
DUVXIB
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       2.8266     1.4406     7.8138 N.3      1  DUVX -0.4900
   2 C2       3.0248     1.8898     9.1065 C.2      1  DUVX  0.6900
   3 N3       2.5268     1.1035    10.1391 N.3      1  DUVX -0.4231
   4 C4       1.8684    -0.0710     9.8177 C.2      1  DUVX  0.3518
   5 C5       1.6853    -0.4963     8.4947 C.2      1  DUVX  0.2028
   6 C6       2.1862     0.2895     7.3940 C.2      1  DUVX  0.7160
   7 N7       1.0196    -1.6596     8.4744 N.2      1  DUVX -0.7068
   8 N8       0.8381    -1.8709     9.7922 N.3      1  DUVX  0.5660
   9 N9       1.3231    -0.9554    10.6562 N.2      1  DUVX -0.7068
  10 O2       3.6245     2.9500     9.2790 O.2      1  DUVX -0.5700
  11 C3       2.6955     1.5086    11.5223 C.3      1  DUVX  0.3001
  12 O6       2.0781     0.0057     6.2054 O.2      1  DUVX -0.5700
  13 H1       3.1976     2.0294     7.0834 H        1  DUVX  0.3700
  14 H13      3.2616     0.7379    12.0548 H        1  DUVX  0.0000
  15 H23      3.2349     2.4561    11.6028 H        1  DUVX  0.0000
  16 H33      1.7101     1.6271    11.9836 H        1  DUVX  0.0000
  17 H8       0.3482    -2.6989    10.1260 H        1  DUVX  0.2700
@BOND
   1    1   13 1 
   2    1    6 am
   3    1    2 am
   4    2   10 2 
   5    2    3 am
   6    3   11 1 
   7    3    4 am
   8    4    9 2 
   9    4    5 1 
  10    5    7 2 
  11    5    6 1 
  12    6   12 2 
  13    7    8 1 
  14    8   17 1 
  15    8    9 1 
  16   11   16 1 
  17   11   15 1 
  18   11   14 1 
@SUBSTRUCTURE
   1  DUVX    1
@COMMENT
COMMENT 3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT)
@MOLECULE
DUWGAD
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       5.9782     5.2218     1.6921 P        1  DUWG  0.6712
   2 CL1      6.3596     3.1580     1.7211 CL       1  DUWG -0.2112
   3 N1       7.4836     5.9917     1.5839 N.3      1  DUWG -0.6510
   4 C11      7.7136     6.9166     0.4843 C.3      1  DUWG  0.2700
   5 C2       8.0554     6.4519     2.8402 C.3      1  DUWG  0.2700
   6 C3       7.4039     5.6075     3.9236 C.3      1  DUWG  0.5030
   7 N4       5.9406     5.4542     3.5118 N.3      1  DUWG -0.8580
   8 C41      5.1434     6.7368     3.7723 C.3      1  DUWG  0.5030
   9 C42      5.2586     4.3329     4.2742 C.3      1  DUWG  0.5030
  10 H111     8.7729     7.1924     0.4258 H        1  DUWG  0.0000
  11 H112     7.1278     7.8366     0.5962 H        1  DUWG  0.0000
  12 H113     7.4592     6.4628    -0.4810 H        1  DUWG  0.0000
  13 H21      9.1435     6.3264     2.8566 H        1  DUWG  0.0000
  14 H22      7.8410     7.5134     3.0175 H        1  DUWG  0.0000
  15 H31      7.4412     6.0770     4.9123 H        1  DUWG  0.0000
  16 H32      7.8521     4.6075     3.9796 H        1  DUWG  0.0000
  17 H411     5.1931     6.9521     4.8447 H        1  DUWG  0.0000
  18 H412     4.1016     6.5710     3.4762 H        1  DUWG  0.0000
  19 H413     5.5709     7.5753     3.2140 H        1  DUWG  0.0000
  20 H421     5.8956     3.4452     4.3000 H        1  DUWG  0.0000
  21 H422     5.1149     4.6692     5.3069 H        1  DUWG  0.0000
  22 H423     4.2858     4.1225     3.8184 H        1  DUWG  0.0000
@BOND
   1    1    7 1 
   2    1    3 1 
   3    1    2 1 
   4    3    5 1 
   5    3    4 1 
   6    4   12 1 
   7    4   11 1 
   8    4   10 1 
   9    5   14 1 
  10    5   13 1 
  11    5    6 1 
  12    6   16 1 
  13    6   15 1 
  14    6    7 1 
  15    7    9 1 
  16    7    8 1 
  17    8   19 1 
  18    8   18 1 
  19    8   17 1 
  20    9   22 1 
  21    9   21 1 
  22    9   20 1 
@SUBSTRUCTURE
   1  DUWG    1
@COMMENT
COMMENT 2-CHLORO-1,3,3-TRIMETHYL-1,3,2-DIAZAPHOSPHOLIDINIUM CHLORID
@MOLECULE
DUWKUB
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      9.5649    -2.8192     1.3687 CL       1  UNCH -0.2900
   2 CL2      7.1066    -2.9116    -0.1980 CL       1  UNCH -0.2900
   3 CL3      7.7382    -5.0424     1.7087 CL       1  UNCH -0.2900
   4 O1       7.1290     1.9940     1.8461 O.3      1  UNCH  0.2418
   5 C4       5.8950     0.2221     1.8437 C.2      1  UNCH  0.3718
   6 O9       5.4380    -2.2295     3.9999 O.3      1  UNCH -0.2170
   7 N6       7.6337    -1.2813     2.9215 N.3      1  UNCH -0.5330
   8 N5       5.8828     1.5047     1.4903 N.2      1  UNCH -0.4097
   9 N2       7.9178     1.0062     2.4159 N.2      1  UNCH -0.4097
  10 C3       7.1619    -0.0954     2.4298 C.2      1  UNCH  0.3718
  11 C7       7.0754    -2.4834     2.4786 C.2      1  UNCH  0.4390
  12 N8       5.9527    -2.9892     2.9363 N.2      1  UNCH -0.5130
  13 C11      7.8364    -3.2948     1.3762 C.3      1  UNCH  0.9310
  14 N12      4.8551    -0.6180     1.6510 N.3      1  UNCH -0.8830
  15 C10      4.4123    -2.9825     4.6405 C.3      1  UNCH  0.2800
  16 H101     4.0129    -2.3884     5.4664 H        1  UNCH  0.0000
  17 H102     4.8223    -3.9149     5.0403 H        1  UNCH  0.0000
  18 H103     3.6040    -3.1963     3.9347 H        1  UNCH  0.0000
  19 H122     4.7867    -1.4373     2.2598 H        1  UNCH  0.4000
  20 H121     3.9515    -0.1908     1.4760 H        1  UNCH  0.4000
  21 H6       8.6522    -1.2742     2.9280 H        1  UNCH  0.4000
@BOND
   1    1   13 1 
   2    2   13 1 
   3    3   13 1 
   4    4    8 1 
   5    4    9 1 
   6    5    8 2 
   7    5   10 1 
   8    5   14 am
   9    6   12 1 
  10    6   15 1 
  11    7   10 am
  12    7   11 am
  13    7   21 1 
  14    9   10 2 
  15   11   12 2 
  16   11   13 1 
  17   14   19 1 
  18   14   20 1 
  19   15   16 1 
  20   15   17 1 
  21   15   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI
@MOLECULE
DUWRIW
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0245     3.8068    10.6757 C.2      1  UNCH  0.2811
   2 N1      -0.8465     3.5879    11.8348 N.2      1  UNCH  0.8356
   3 O1      -0.3178     3.1931    12.8857 O.3      1  UNCH -0.5200
   4 O2      -2.0612     3.7991    11.7011 O.2      1  UNCH -0.5200
   5 C2       1.3060     3.4258    10.6918 C.2      1  UNCH -0.2882
   6 C3       2.1821     3.6775     9.5166 C.3      1  UNCH  0.4182
   7 O3       2.5629     2.4219     8.9693 O.3      1  UNCH -0.6800
   8 C4       1.5184     4.5779     8.4529 C.3      1  UNCH  0.2800
   9 O4       1.7606     5.9594     8.7816 O.3      1  UNCH -0.6800
  10 C5      -0.0112     4.3804     8.3721 C.3      1  UNCH  0.2800
  11 O5      -0.6712     4.3910     9.6539 O.3      1  UNCH -0.3567
  12 C6      -0.4488     3.1329     7.5854 C.3      1  UNCH  0.2800
  13 O6       0.1298     1.9342     8.1008 O.3      1  UNCH -0.6800
  14 H2       1.7511     2.9396    11.5544 H        1  UNCH  0.1500
  15 H3       3.1010     4.1577     9.8721 H        1  UNCH  0.0000
  16 H30      1.7359     1.9767     8.6803 H        1  UNCH  0.4000
  17 H4       1.9627     4.4059     7.4655 H        1  UNCH  0.0000
  18 H40      2.7221     6.1098     8.7339 H        1  UNCH  0.4000
  19 H5      -0.4327     5.2453     7.8435 H        1  UNCH  0.0000
  20 H61     -1.5375     3.0244     7.6373 H        1  UNCH  0.0000
  21 H62     -0.1500     3.2217     6.5362 H        1  UNCH  0.0000
  22 H60     -0.3673     1.1941     7.7001 H        1  UNCH  0.4000
@BOND
   1    1    2 1 
   2    1    5 2 
   3    1   11 1 
   4    2    3 1 
   5    2    4 2 
   6    5    6 1 
   7    5   14 1 
   8    6    7 1 
   9    6    8 1 
  10    6   15 1 
  11    7   16 1 
  12    8    9 1 
  13    8   10 1 
  14    8   17 1 
  15    9   18 1 
  16   10   11 1 
  17   10   12 1 
  18   10   19 1 
  19   12   13 1 
  20   12   20 1 
  21   12   21 1 
  22   13   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2-DIDEOXY-1-NITRO-D-ARABINO-HEX-1-ENOPYRANOSE (AT 130 DEG
@MOLECULE
DUXTIZ
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.2081     1.6900     4.5020 C.2      1  UNCH  0.6300
   2 N1       2.9468     1.7013     3.3492 N.3      1  UNCH -0.3945
   3 O1       2.2859     1.3914     2.1426 O.3      1  UNCH -0.4355
   4 O2       1.0371     1.3426     4.5863 O.2      1  UNCH -0.5700
   5 H1       3.8728     2.1204     3.2992 H        1  UNCH  0.3700
   6 H2       1.3690     1.1983     2.4328 H        1  UNCH  0.4000
   7 C1B      2.9785     2.1808     5.7331 C.2      1  UNCH  0.6300
   8 N1B      2.2398     2.1694     6.8860 N.3      1  UNCH -0.3945
   9 O2B      4.1495     2.5281     5.6488 O.2      1  UNCH -0.5700
  10 O1B      2.9007     2.4794     8.0925 O.3      1  UNCH -0.4355
  11 H1B      1.3138     1.7504     6.9360 H        1  UNCH  0.3700
  12 H2B      3.8177     2.6724     7.8023 H        1  UNCH  0.4000
@BOND
   1    1    2 am
   2    1    4 2 
   3    1    7 1 
   4    2    3 1 
   5    2    5 1 
   6    3    6 1 
   7    7    8 am
   8    7    9 2 
   9    8   10 1 
  10    8   11 1 
  11   10   12 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT OXALYLHYDROXAMIC ACID
@MOLECULE
DUXWUO
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       5.6196     2.4016    20.2015 S.3      1  UNCH -0.3710
   2 C2       5.0060     3.8291    19.2508 C.3      1  UNCH  0.6736
   3 N3       5.1648     3.4405    17.8513 N.3      1  UNCH -0.2981
   4 N4       5.8553     2.2688    17.5984 N.2      1  UNCH -0.5120
   5 C5       6.1637     1.6868    18.7144 C.2      1  UNCH  0.6870
   6 C6       5.7637     5.0934    19.6155 C.2      1  UNCH -0.1435
   7 C7       5.1348     6.0797    20.3941 C.2      1  UNCH -0.1500
   8 C8       5.8135     7.2456    20.7545 C.2      1  UNCH -0.1500
   9 C9       7.1306     7.4417    20.3464 C.2      1  UNCH -0.1500
  10 C10      7.7713     6.4736    19.5772 C.2      1  UNCH -0.1500
  11 C11      7.0949     5.3074    19.2141 C.2      1  UNCH -0.1500
  12 C12      4.5228     4.1357    16.8401 C.2      1  UNCH  0.5690
  13 C13      4.7783     3.6332    15.4419 C.3      1  UNCH  0.0610
  14 O14      3.7725     5.0881    17.0498 O.2      1  UNCH -0.5700
  15 S15      7.0556     0.1397    18.8486 S.2      1  UNCH  0.2105
  16 O16      8.1665     0.3778    19.8313 O.2      1  UNCH -0.5000
  17 C17      7.7784     0.1680    17.1942 C.3      1  UNCH  0.1935
  18 H2       3.9343     3.9524    19.4453 H        1  UNCH  0.0000
  19 H7       4.1051     5.9511    20.7223 H        1  UNCH  0.1500
  20 H8       5.3127     8.0022    21.3533 H        1  UNCH  0.1500
  21 H9       7.6577     8.3495    20.6278 H        1  UNCH  0.1500
  22 H10      8.8000     6.6256    19.2605 H        1  UNCH  0.1500
  23 H11      7.6198     4.5658    18.6156 H        1  UNCH  0.1500
  24 H131     4.3274     2.6458    15.3121 H        1  UNCH  0.0000
  25 H132     5.8530     3.5877    15.2448 H        1  UNCH  0.0000
  26 H133     4.3284     4.3222    14.7210 H        1  UNCH  0.0000
  27 H171     8.4588    -0.6823    17.1013 H        1  UNCH  0.0000
  28 H172     6.9911     0.0732    16.4425 H        1  UNCH  0.0000
  29 H173     8.3418     1.0921    17.0424 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 1 
   4    2    6 1 
   5    2   18 1 
   6    3    4 1 
   7    3   12 am
   8    4    5 2 
   9    5   15 1 
  10    6    7 2 
  11    6   11 1 
  12    7    8 1 
  13    7   19 1 
  14    8    9 2 
  15    8   20 1 
  16    9   10 1 
  17    9   21 1 
  18   10   11 2 
  19   10   22 1 
  20   11   23 1 
  21   12   13 1 
  22   12   14 2 
  23   13   24 1 
  24   13   25 1 
  25   13   26 1 
  26   15   16 2 
  27   15   17 1 
  28   17   27 1 
  29   17   28 1 
  30   17   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO
@MOLECULE
DUXXAV
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       9.5446    15.7067     4.1449 S.2      1  UNCH  0.2105
   2 C2      10.7383    15.9551     5.4985 C.3      1  UNCH  0.6371
   3 N3      10.0202    16.7526     6.4843 N.3      1  UNCH -0.2981
   4 N4       8.8587    17.3761     6.0951 N.2      1  UNCH -0.5120
   5 C5       8.5059    16.9726     4.9126 C.2      1  UNCH  0.6420
   6 C6      11.9988    16.6153     4.9681 C.2      1  UNCH -0.1435
   7 C7      13.1139    15.8176     4.6582 C.2      1  UNCH -0.1500
   8 C8      14.2772    16.3875     4.1379 C.2      1  UNCH -0.1500
   9 C9      14.3425    17.7604     3.9151 C.2      1  UNCH -0.1500
  10 C10     13.2461    18.5658     4.2126 C.2      1  UNCH -0.1500
  11 C11     12.0810    17.9994     4.7335 C.2      1  UNCH -0.1500
  12 C12     10.4866    16.8418     7.7865 C.2      1  UNCH  0.5690
  13 C13      9.6782    17.7149     8.7123 C.3      1  UNCH  0.0610
  14 O14     11.4864    16.2431     8.1813 O.2      1  UNCH -0.5700
  15 S15      7.0269    17.7044     4.1692 S.2      1  UNCH  0.2105
  16 O16      7.3004    17.7260     2.6924 O.2      1  UNCH -0.5000
  17 C17      5.9745    16.2730     4.5055 C.3      1  UNCH  0.1935
  18 O18      8.8056    14.4186     4.3948 O.2      1  UNCH -0.5000
  19 H2      10.9713    14.9803     5.9427 H        1  UNCH  0.0000
  20 H11     11.2435    18.6571     4.9575 H        1  UNCH  0.1500
  21 H10     13.2995    19.6381     4.0403 H        1  UNCH  0.1500
  22 H9      15.2498    18.2033     3.5121 H        1  UNCH  0.1500
  23 H8      15.1346    15.7592     3.9086 H        1  UNCH  0.1500
  24 H7      13.0890    14.7417     4.8251 H        1  UNCH  0.1500
  25 H131     9.6223    18.7333     8.3182 H        1  UNCH  0.0000
  26 H132     8.6741    17.3006     8.8369 H        1  UNCH  0.0000
  27 H133    10.1636    17.7519     9.6921 H        1  UNCH  0.0000
  28 H171     4.9605    16.5068     4.1721 H        1  UNCH  0.0000
  29 H172     6.3340    15.3990     3.9588 H        1  UNCH  0.0000
  30 H173     5.9604    16.0692     5.5789 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1   18 2 
   4    2    3 1 
   5    2    6 1 
   6    2   19 1 
   7    3    4 1 
   8    3   12 am
   9    4    5 2 
  10    5   15 1 
  11    6    7 2 
  12    6   11 1 
  13    7    8 1 
  14    7   24 1 
  15    8    9 2 
  16    8   23 1 
  17    9   10 1 
  18    9   22 1 
  19   10   11 2 
  20   10   21 1 
  21   11   20 1 
  22   12   13 1 
  23   12   14 2 
  24   13   25 1 
  25   13   26 1 
  26   13   27 1 
  27   15   16 2 
  28   15   17 1 
  29   17   28 1 
  30   17   29 1 
  31   17   30 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH
@MOLECULE
DUYNOA
   38    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.8410    10.6773     2.1527 C.3      1  UNCH  0.5500
   2 O2       1.6007    11.2104     0.8460 O.3      1  UNCH -0.5600
   3 C3       2.4721    12.3166     0.5495 C.3      1  UNCH  0.5500
   4 N4       3.9081    11.9512     0.6404 N.3      1  UNCH -0.5400
   5 C5       4.1701    11.3260     1.9743 C.3      1  UNCH  0.5400
   6 C6       3.9384    12.4367     3.0419 C.3      1  UNCH  0.0000
   7 C7       2.4927    12.9531     2.9842 C.3      1  UNCH  0.0000
   8 C8       1.5704    11.7553     3.2253 C.3      1  UNCH  0.0000
   9 N9       3.2404    10.1853     2.2613 N.3      1  UNCH -0.5400
  10 C10      2.2125    13.4586     1.5606 C.3      1  UNCH  0.0000
  11 C11      0.8173     9.5495     2.3834 C.3      1  UNCH  0.0000
  12 C31      2.0886    12.8330    -0.8469 C.3      1  UNCH  0.0000
  13 N41      4.3273    11.0942    -0.4772 N.3      1  UNCH -0.7200
  14 C51      5.6461    10.8892     2.1353 C.3      1  UNCH  0.0000
  15 C71      2.2564    14.0526     4.0183 C.3      1  UNCH  0.0000
  16 N91      3.4658     9.0451     1.3317 N.3      1  UNCH -0.7200
  17 H411     5.3243    11.2292    -0.6563 H        1  UNCH  0.3600
  18 H412     4.2528    10.1140    -0.1787 H        1  UNCH  0.3600
  19 H911     3.2091     8.1731     1.8016 H        1  UNCH  0.3600
  20 H912     2.8047     9.1277     0.5465 H        1  UNCH  0.3600
  21 H61      4.6369    13.2696     2.8777 H        1  UNCH  0.0000
  22 H62      4.1553    12.0463     4.0464 H        1  UNCH  0.0000
  23 H81      1.7208    11.3452     4.2329 H        1  UNCH  0.0000
  24 H82      0.5254    12.0891     3.1657 H        1  UNCH  0.0000
  25 H101     2.8393    14.3306     1.3301 H        1  UNCH  0.0000
  26 H102     1.1661    13.7865     1.4942 H        1  UNCH  0.0000
  27 H111     0.9790     9.0456     3.3425 H        1  UNCH  0.0000
  28 H112     0.8386     8.8005     1.5843 H        1  UNCH  0.0000
  29 H113    -0.2036     9.9505     2.3769 H        1  UNCH  0.0000
  30 H311     2.7286    13.6632    -1.1646 H        1  UNCH  0.0000
  31 H312     1.0487    13.1816    -0.8556 H        1  UNCH  0.0000
  32 H313     2.1390    12.0393    -1.6010 H        1  UNCH  0.0000
  33 H711     2.9166    14.9087     3.8417 H        1  UNCH  0.0000
  34 H712     2.4465    13.6877     5.0336 H        1  UNCH  0.0000
  35 H713     1.2230    14.4146     3.9817 H        1  UNCH  0.0000
  36 H511     6.3253    11.7332     1.9649 H        1  UNCH  0.0000
  37 H512     5.9380    10.0934     1.4419 H        1  UNCH  0.0000
  38 H513     5.8353    10.5167     3.1494 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    8 1 
   3    1    9 1 
   4    1   11 1 
   5    2    3 1 
   6    3    4 1 
   7    3   10 1 
   8    3   12 1 
   9    4    5 1 
  10    4   13 1 
  11    5    6 1 
  12    5    9 1 
  13    5   14 1 
  14    6    7 1 
  15    6   21 1 
  16    6   22 1 
  17    7    8 1 
  18    7   10 1 
  19    7   15 1 
  20    8   23 1 
  21    8   24 1 
  22    9   16 1 
  23   10   25 1 
  24   10   26 1 
  25   11   27 1 
  26   11   28 1 
  27   11   29 1 
  28   12   30 1 
  29   12   31 1 
  30   12   32 1 
  31   13   17 1 
  32   13   18 1 
  33   14   36 1 
  34   14   37 1 
  35   14   38 1 
  36   15   33 1 
  37   15   34 1 
  38   15   35 1 
  39   16   19 1 
  40   16   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4,9-DIAMINO-1,3,5,7-TETRAMETHYL-2,4,9-OXADIAZA-ADAMANTANE
@MOLECULE
DUYPES
   47    48    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O4       9.9586    -2.3766    -0.3618 O.3      1  DUYP -0.2147
   2 O5       8.7303     1.3628    -2.0850 O.2      1  DUYP -0.5700
   3 N1      12.1216    -2.9230     0.0257 N.2      1  DUYP -0.8334
   4 N2      10.8227    -1.6093     1.6043 N.3      1  DUYP -0.8334
   5 C2      12.0457    -3.6625    -1.2635 C.3      1  DUYP  0.4895
   6 C3      13.3931    -3.0318     0.7502 C.3      1  DUYP  0.4895
   7 C4      11.8507    -1.2806     2.5994 C.3      1  DUYP  0.4895
   8 C5       9.4524    -1.1381     1.9465 C.3      1  DUYP  0.4895
   9 C6      11.0181    -2.2923     0.4633 C.2      1  DUYP  0.8468
  10 C7       9.6261    -1.3458    -1.2404 C.2      1  DUYP  0.0483
  11 C8      10.3367    -0.2108    -1.3867 C.2      1  DUYP -0.1356
  12 C9       9.8687     0.9306    -2.2168 C.2      1  DUYP  0.4694
  13 C10      8.4203    -1.6654    -2.0267 C.2      1  DUYP  0.0284
  14 C11      8.4978    -1.8251    -3.4185 C.2      1  DUYP -0.1500
  15 C12      7.3609    -2.1607    -4.1566 C.2      1  DUYP -0.1500
  16 C13      6.1400    -2.3460    -3.5117 C.2      1  DUYP -0.1500
  17 C14      6.0530    -2.1959    -2.1293 C.2      1  DUYP -0.1500
  18 C15      7.1884    -1.8599    -1.3885 C.2      1  DUYP -0.1500
  19 C16     10.8494     1.5865    -3.1241 C.2      1  DUYP  0.0862
  20 C17     10.5301     2.8512    -3.6358 C.2      1  DUYP -0.1500
  21 C18     11.4137     3.5079    -4.4937 C.2      1  DUYP -0.1500
  22 C19     12.6169     2.9027    -4.8509 C.2      1  DUYP -0.1500
  23 C20     12.9371     1.6389    -4.3564 C.2      1  DUYP -0.1500
  24 C21     12.0561     0.9776    -3.4962 C.2      1  DUYP -0.1500
  25 H22     11.9635    -2.9465    -2.0861 H        1  DUYP  0.0000
  26 H23     11.1862    -4.3399    -1.2535 H        1  DUYP  0.0000
  27 H24     12.9439    -4.2660    -1.4226 H        1  DUYP  0.0000
  28 H31     13.8713    -2.0516     0.8030 H        1  DUYP  0.0000
  29 H32     14.0851    -3.7036     0.2329 H        1  DUYP  0.0000
  30 H33     13.2213    -3.4509     1.7435 H        1  DUYP  0.0000
  31 H41     12.1327    -2.1796     3.1513 H        1  DUYP  0.0000
  32 H42     11.4700    -0.5465     3.3174 H        1  DUYP  0.0000
  33 H43     12.7106    -0.8199     2.1101 H        1  DUYP  0.0000
  34 H51      9.3586    -1.0124     3.0300 H        1  DUYP  0.0000
  35 H52      9.2676    -0.1777     1.4590 H        1  DUYP  0.0000
  36 H53      8.7056    -1.8786     1.6463 H        1  DUYP  0.0000
  37 H8      11.2558    -0.0240    -0.8455 H        1  DUYP  0.1500
  38 H11      9.4371    -1.6854    -3.9470 H        1  DUYP  0.1500
  39 H12      7.4237    -2.2708    -5.2367 H        1  DUYP  0.1500
  40 H13      5.2531    -2.5992    -4.0883 H        1  DUYP  0.1500
  41 H14      5.0962    -2.3318    -1.6306 H        1  DUYP  0.1500
  42 H15      7.0913    -1.7369    -0.3141 H        1  DUYP  0.1500
  43 H17      9.5895     3.3324    -3.3712 H        1  DUYP  0.1500
  44 H18     11.1594     4.4897    -4.8875 H        1  DUYP  0.1500
  45 H19     13.3013     3.4150    -5.5241 H        1  DUYP  0.1500
  46 H20     13.8723     1.1687    -4.6522 H        1  DUYP  0.1500
  47 H21     12.3266    -0.0139    -3.1494 H        1  DUYP  0.1500
@BOND
   1    1   10 1 
   2    1    9 1 
   3    2   12 2 
   4    3    9 2 
   5    3    6 1 
   6    3    5 1 
   7    4    9 am
   8    4    8 1 
   9    4    7 1 
  10    5   27 1 
  11    5   26 1 
  12    5   25 1 
  13    6   30 1 
  14    6   29 1 
  15    6   28 1 
  16    7   33 1 
  17    7   32 1 
  18    7   31 1 
  19    8   36 1 
  20    8   35 1 
  21    8   34 1 
  22   10   13 1 
  23   10   11 2 
  24   11   37 1 
  25   11   12 1 
  26   12   19 1 
  27   13   18 1 
  28   13   14 2 
  29   14   38 1 
  30   14   15 1 
  31   15   39 1 
  32   15   16 2 
  33   16   40 1 
  34   16   17 1 
  35   17   41 1 
  36   17   18 2 
  37   18   42 1 
  38   19   24 1 
  39   19   20 2 
  40   20   43 1 
  41   20   21 1 
  42   21   44 1 
  43   21   22 2 
  44   22   45 1 
  45   22   23 1 
  46   23   46 1 
  47   23   24 2 
  48   24   47 1 
@SUBSTRUCTURE
   1  DUYP    1
@COMMENT
COMMENT N,N,N',N'-TETRAMETHYL-O-((E)-3-OXO-1,3-DIPHENYL-1-PROPENYL)
@MOLECULE
DUYRAQ
   35    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       0.4814    -0.1201    11.2351 P        1  UNCH -0.2228
   2 P2       2.5682     1.9218    10.5020 P        1  UNCH -0.2228
   3 N1       2.0776    -0.3883    11.7398 N.3      1  UNCH -0.4710
   4 H1       2.4708    -1.2240    11.2977 H        1  UNCH  0.3600
   5 N2       2.9907     0.7033    11.6026 N.3      1  UNCH -0.4710
   6 H2       3.2017     1.0941    12.5252 H        1  UNCH  0.3600
   7 C1       0.8002     1.4345    10.2922 C.3      1  UNCH  0.3338
   8 C2      -0.3399     0.4500    12.8321 C.3      1  UNCH  0.1669
   9 C3      -0.4292    -0.7604    13.7874 C.3      1  UNCH  0.0000
  10 C4       0.3762     1.5953    13.5598 C.3      1  UNCH  0.0000
  11 C5      -1.7793     0.8970    12.4979 C.3      1  UNCH  0.0000
  12 C6       3.4161     1.3321     8.9260 C.3      1  UNCH  0.1669
  13 C7       3.1150    -0.1189     8.5285 C.3      1  UNCH  0.0000
  14 C8       2.9846     2.2629     7.7724 C.3      1  UNCH  0.0000
  15 C9       4.9416     1.4847     9.1130 C.3      1  UNCH  0.0000
  16 H11      0.1571     2.2476    10.6385 H        1  UNCH  0.0000
  17 H12      0.5544     1.2760     9.2391 H        1  UNCH  0.0000
  18 H31     -0.9644    -1.6019    13.3309 H        1  UNCH  0.0000
  19 H32     -0.9641    -0.4948    14.7070 H        1  UNCH  0.0000
  20 H33      0.5633    -1.1204    14.0829 H        1  UNCH  0.0000
  21 H41      0.4661     2.4925    12.9399 H        1  UNCH  0.0000
  22 H42      1.3786     1.3100    13.8941 H        1  UNCH  0.0000
  23 H43     -0.1796     1.8886    14.4590 H        1  UNCH  0.0000
  24 H51     -1.7941     1.7718    11.8382 H        1  UNCH  0.0000
  25 H52     -2.3258     1.1702    13.4085 H        1  UNCH  0.0000
  26 H53     -2.3493     0.1008    12.0037 H        1  UNCH  0.0000
  27 H71      2.0468    -0.2955     8.3704 H        1  UNCH  0.0000
  28 H72      3.4721    -0.8348     9.2754 H        1  UNCH  0.0000
  29 H73      3.6187    -0.3737     7.5878 H        1  UNCH  0.0000
  30 H81      3.2082     3.3142     7.9912 H        1  UNCH  0.0000
  31 H82      1.9109     2.1897     7.5664 H        1  UNCH  0.0000
  32 H83      3.5095     2.0056     6.8446 H        1  UNCH  0.0000
  33 H91      5.2207     2.5149     9.3658 H        1  UNCH  0.0000
  34 H92      5.4773     1.2186     8.1939 H        1  UNCH  0.0000
  35 H93      5.3218     0.8339     9.9091 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    7 1 
   3    1    8 1 
   4    2    5 1 
   5    2    7 1 
   6    2   12 1 
   7    3    4 1 
   8    3    5 1 
   9    5    6 1 
  10    7   16 1 
  11    7   17 1 
  12    8    9 1 
  13    8   10 1 
  14    8   11 1 
  15    9   18 1 
  16    9   19 1 
  17    9   20 1 
  18   10   21 1 
  19   10   22 1 
  20   10   23 1 
  21   11   24 1 
  22   11   25 1 
  23   11   26 1 
  24   12   13 1 
  25   12   14 1 
  26   12   15 1 
  27   13   27 1 
  28   13   28 1 
  29   13   29 1 
  30   14   30 1 
  31   14   31 1 
  32   14   32 1 
  33   15   33 1 
  34   15   34 1 
  35   15   35 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRANS-3,5-DI-T-BUTYL-1,2,3,5-DIAZADIPHOSPHOLANE
@MOLECULE
FACMIF
   27    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       6.6635     2.2234     1.7274 P        1  UNCH -0.2318
   2 O1       6.4394     0.2907     4.0968 O.2      1  UNCH -0.5700
   3 N1       5.7762     2.3575     3.2399 N.3      1  UNCH -0.1000
   4 N2       4.9938     3.4901     3.4134 N.2      1  UNCH -0.5120
   5 C1       5.8281     1.3553     4.2109 C.2      1  UNCH  0.5690
   6 C2       5.0370     1.6516     5.4623 C.3      1  UNCH  0.0610
   7 C3       4.9655     4.2430     2.3481 C.2      1  UNCH  0.3280
   8 C4       4.1864     5.5223     2.3291 C.3      1  UNCH  0.0610
   9 C5       5.7000     3.8017     1.0866 C.3      1  UNCH  0.2279
  10 C6       4.7706     3.2193    -0.0064 C.3      1  UNCH  0.1382
  11 C7       4.2328     1.8856     0.5418 C.3      1  UNCH  0.0000
  12 C8       5.5706     1.1496     0.6446 C.3      1  UNCH  0.3051
  13 C9       6.1470     1.5086    -0.7067 C.2      1  UNCH -0.2882
  14 C10      5.6343     2.6800    -1.1269 C.2      1  UNCH -0.2882
  15 H21      3.9716     1.7190     5.2257 H        1  UNCH  0.0000
  16 H22      5.1815     0.8415     6.1834 H        1  UNCH  0.0000
  17 H23      5.3850     2.5818     5.9197 H        1  UNCH  0.0000
  18 H41      3.3330     5.4173     1.6544 H        1  UNCH  0.0000
  19 H42      3.8231     5.7641     3.3314 H        1  UNCH  0.0000
  20 H43      4.8278     6.3333     1.9746 H        1  UNCH  0.0000
  21 H5       6.4016     4.5640     0.7381 H        1  UNCH  0.0000
  22 H6       3.9805     3.8934    -0.3436 H        1  UNCH  0.0000
  23 H71      3.6964     1.9806     1.4908 H        1  UNCH  0.0000
  24 H72      3.5542     1.3967    -0.1711 H        1  UNCH  0.0000
  25 H8       5.5138     0.0846     0.8675 H        1  UNCH  0.0000
  26 H9       6.8518     0.8946    -1.2508 H        1  UNCH  0.1500
  27 H10      5.8759     3.1919    -2.0466 H        1  UNCH  0.1500
@BOND
   1    1    3 1 
   2    1    9 1 
   3    1   12 1 
   4    2    5 2 
   5    3    4 1 
   6    3    5 am
   7    4    7 2 
   8    5    6 1 
   9    6   15 1 
  10    6   16 1 
  11    6   17 1 
  12    7    8 1 
  13    7    9 1 
  14    8   18 1 
  15    8   19 1 
  16    8   20 1 
  17    9   10 1 
  18    9   21 1 
  19   10   11 1 
  20   10   14 1 
  21   10   22 1 
  22   11   12 1 
  23   11   23 1 
  24   11   24 1 
  25   12   13 1 
  26   12   25 1 
  27   13   14 2 
  28   13   26 1 
  29   14   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2,
@MOLECULE
FACREG
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.8669     4.8748     6.7446 C.3      1  UNCH  0.5202
   2 N1       2.0481     5.9749     7.3896 N.2      1  UNCH  0.7998
   3 O10      0.8285     5.9999     7.1696 O.3      1  UNCH -0.5200
   4 O20      2.6543     6.7444     8.1480 O.2      1  UNCH -0.5200
   5 C2       2.5010     3.5550     7.4113 C.3      1  UNCH  0.2800
   6 O2       3.6188     2.6395     7.4261 O.3      1  UNCH -0.6800
   7 C3       1.4552     2.9959     6.4559 C.3      1  UNCH  0.2800
   8 O3       1.3656     1.5802     6.5390 O.3      1  UNCH -0.6800
   9 C4       1.9709     3.4796     5.1041 C.3      1  UNCH  0.2800
  10 O4       2.5326     4.7909     5.3414 O.3      1  UNCH -0.5600
  11 C5       0.8673     3.5518     4.0496 C.3      1  UNCH  0.2800
  12 H1       3.9236     5.1421     6.8442 H        1  UNCH  0.0000
  13 H2       2.1353     3.6298     8.4404 H        1  UNCH  0.0000
  14 H20      4.2372     2.9297     8.1227 H        1  UNCH  0.4000
  15 H3       0.4694     3.4216     6.6725 H        1  UNCH  0.0000
  16 H30      2.2782     1.2659     6.7112 H        1  UNCH  0.4000
  17 H4       2.7828     2.8399     4.7352 H        1  UNCH  0.0000
  18 H51      0.1712     4.3672     4.2722 H        1  UNCH  0.0000
  19 H52      0.3182     2.6072     3.9898 H        1  UNCH  0.0000
  20 H50      0.7015     3.9533     2.1508 H        1  UNCH  0.4000
  21 O5       1.4396     3.8070     2.7669 O.3      1  UNCH -0.6800
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1   10 1 
   4    1   12 1 
   5    2    3 1 
   6    2    4 2 
   7    5    6 1 
   8    5    7 1 
   9    5   13 1 
  10    6   14 1 
  11    7    8 1 
  12    7    9 1 
  13    7   15 1 
  14    8   16 1 
  15    9   10 1 
  16    9   11 1 
  17    9   17 1 
  18   11   18 1 
  19   11   19 1 
  20   11   21 1 
  21   20   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-DEOXY-1-NITRO-BETA-D-RIBOFURANOSE (AT 130 DEG.K)
@MOLECULE
FACYAJ
   19    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C11      6.0344     1.9552     7.8684 C.2      1  UNCH  0.1600
   2 O21      6.0198     0.8229     8.6450 O.3      1  UNCH -0.2800
   3 C31      6.0916    -0.2591     7.8067 C.2      1  UNCH -0.0100
   4 C311     6.1516     0.1726     6.5085 C.2      1  UNCH  0.0000
   5 C41      6.2328    -0.6172     5.3677 C.2      1  UNCH -0.1500
   6 C51      6.2725     0.2327     4.2554 C.2      1  UNCH  0.0825
   7 C61      6.2364     1.6504     4.2859 C.2      1  UNCH  0.0825
   8 C71      6.1547     2.4495     5.4334 C.2      1  UNCH -0.1500
   9 C711     6.1148     1.6087     6.5440 C.2      1  UNCH  0.0000
  10 C81      5.9678     3.2043     8.5363 C.1      1  UNCH  0.5371
  11 N91      5.9141     4.2380     9.0627 N.1      1  UNCH -0.5571
  12 O101     6.3537    -0.2358     2.9710 O.3      1  UNCH -0.3625
  13 O111     6.2922     2.1772     3.0230 O.3      1  UNCH -0.3625
  14 C121     6.3651     0.9887     2.2129 C.3      1  UNCH  0.5600
  15 H31      6.0887    -1.2254     8.2923 H        1  UNCH  0.1500
  16 H41      6.2618    -1.6939     5.3155 H        1  UNCH  0.1500
  17 H71      6.1291     3.5284     5.4220 H        1  UNCH  0.1500
  18 H211     5.5112     0.9817     1.5258 H        1  UNCH  0.0000
  19 H221     7.2876     1.0249     1.6223 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    9 2 
   3    1   10 1 
   4    2    3 1 
   5    3    4 2 
   6    3   15 1 
   7    4    5 1 
   8    4    9 1 
   9    5    6 2 
  10    5   16 1 
  11    6    7 1 
  12    6   12 1 
  13    7    8 2 
  14    7   13 1 
  15    8    9 1 
  16    8   17 1 
  17   10   11 3 
  18   12   14 1 
  19   13   14 1 
  20   14   18 1 
  21   14   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-CYANO-5,6-(METHYLENEDIOXY)BENZO(C)FURAN
@MOLECULE
FADMIG
   16    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -1.9713     2.3642    -0.2775 N.3      1  FADM -0.5200
   2 N2      -1.0467     1.3182     0.0347 N.3      1  FADM -0.4100
   3 C3      -0.1698     1.6876     1.0442 C.2      1  FADM  0.5438
   4 C31     -0.6709     2.9483     1.5755 C.2      1  FADM  0.0862
   5 C4      -0.2414     3.7155     2.6400 C.2      1  FADM -0.1500
   6 C5      -0.9500     4.8897     2.8971 C.2      1  FADM -0.1500
   7 C6      -2.0455     5.2566     2.0905 C.2      1  FADM -0.1500
   8 C7      -2.4506     4.4564     1.0129 C.2      1  FADM -0.1500
   9 C71     -1.7495     3.2923     0.7665 C.2      1  FADM  0.1000
  10 O9       0.8365     1.1100     1.4058 O.2      1  FADM -0.5700
  11 H1      -2.9419     2.0422    -0.2513 H        1  FADM  0.4000
  12 H2      -0.7043     0.7299    -0.7182 H        1  FADM  0.3700
  13 H4       0.6070     3.4124     3.2431 H        1  FADM  0.1500
  14 H5      -0.6526     5.5305     3.7246 H        1  FADM  0.1500
  15 H6      -2.5798     6.1805     2.3040 H        1  FADM  0.1500
  16 H7      -3.2839     4.7552     0.3863 H        1  FADM  0.1500
@BOND
   1    1   11 1 
   2    1    9 1 
   3    1    2 1 
   4    2   12 1 
   5    2    3 am
   6    3   10 2 
   7    3    4 1 
   8    4    9 2 
   9    4    5 1 
  10    5   13 1 
  11    5    6 2 
  12    6   14 1 
  13    6    7 1 
  14    7   15 1 
  15    7    8 2 
  16    8   16 1 
  17    8    9 1 
@SUBSTRUCTURE
   1  FADM    1
@COMMENT
COMMENT INDAZOLINONE
@MOLECULE
FADVEL
   23    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       8.3416     2.0330     2.3158 S.3      1  UNCH  1.3328
   2 S2      11.2444     1.1394     0.5689 S.3      1  UNCH  1.3785
   3 S3       9.3545     4.3531     0.8446 S.3      1  UNCH  1.3328
   4 O1       8.2623     2.8763     3.4902 O.3      1  UNCH -0.6500
   5 O2       8.7224     0.6424     2.4595 O.3      1  UNCH -0.6500
   6 O3      10.7157     2.3614     1.5371 O.3      1  UNCH -0.1007
   7 O4      11.8599     0.1261     1.4003 O.3      1  UNCH -0.6500
   8 O5      10.2366     0.8141    -0.4223 O.3      1  UNCH -0.6500
   9 O6      10.4810     4.5916    -0.0408 O.3      1  UNCH -0.6500
  10 O7       8.0212     4.7342     0.4284 O.3      1  UNCH -0.6500
  11 N1       9.3580     2.7405     1.2112 N.3      1  UNCH -0.3590
  12 C1       6.7674     2.0658     1.4850 C.3      1  UNCH  0.1052
  13 C2       9.7201     5.1922     2.3771 C.3      1  UNCH  0.1052
  14 C3      12.5511     2.0295    -0.2403 C.3      1  UNCH  0.1052
  15 H1       6.8814     1.6287     0.4914 H        1  UNCH  0.0000
  16 H2       6.0708     1.4623     2.0720 H        1  UNCH  0.0000
  17 H3       6.3978     3.0892     1.4323 H        1  UNCH  0.0000
  18 H4      10.5771     4.7181     2.8575 H        1  UNCH  0.0000
  19 H5       9.9734     6.2264     2.1294 H        1  UNCH  0.0000
  20 H6       8.8411     5.1921     3.0204 H        1  UNCH  0.0000
  21 H7      12.1229     2.7989    -0.8819 H        1  UNCH  0.0000
  22 H8      13.1138     1.3186    -0.8496 H        1  UNCH  0.0000
  23 H9      13.2049     2.4664     0.5167 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1    5 1 
   3    1   11 1 
   4    1   12 1 
   5    2    6 1 
   6    2    7 1 
   7    2    8 1 
   8    2   14 1 
   9    3    9 1 
  10    3   10 1 
  11    3   11 1 
  12    3   13 1 
  13    6   11 1 
  14   12   15 1 
  15   12   16 1 
  16   12   17 1 
  17   13   18 1 
  18   13   19 1 
  19   13   20 1 
  20   14   21 1 
  21   14   22 1 
  22   14   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRIMESYLHYDROXYLAMINE (AT 120 DEG.K)
@MOLECULE
FADVUB
   23    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       3.6430     9.3364    15.9668 S.3      1  FADV  1.0291
   2 O1       2.5018    10.2318    15.9341 O.3      1  FADV -0.6500
   3 N1       3.6326     7.9472    15.2961 N.3      1  FADV -0.9895
   4 C1       5.0525    10.2191    15.3273 C.3      1  FADV  0.1052
   5 C2       4.0636     9.0822    17.6871 C.3      1  FADV  0.1052
   6 C3       3.8229    10.3355    18.5335 C.3      1  FADV  0.0000
   7 C4       4.7014    10.3639    19.7737 C.3      1  FADV  0.3970
   8 N2       4.1033    11.3322    20.7816 N.3      1  FADV -0.8530
   9 C5       6.1611    10.8340    19.4749 C.2      1  FADV  0.9060
  10 O2       6.6676    10.4904    18.3864 O.2      1  FADV -0.9000
  11 O3       6.5565    11.5892    20.4214 O.3      1  FADV -0.9000
  12 H1       2.8042     7.4109    15.5588 H        1  FADV  0.4000
  13 H2       5.9488     9.6113    15.4640 H        1  FADV  0.0000
  14 H3       5.1488    11.1682    15.8569 H        1  FADV  0.0000
  15 H4       4.8824    10.4096    14.2653 H        1  FADV  0.0000
  16 H5       5.0946     8.7211    17.7138 H        1  FADV  0.0000
  17 H6       3.4242     8.2717    18.0553 H        1  FADV  0.0000
  18 H7       4.0058    11.2431    17.9454 H        1  FADV  0.0000
  19 H8       2.7619    10.3616    18.8134 H        1  FADV  0.0000
  20 H9       4.7345     9.3951    20.2832 H        1  FADV  0.0000
  21 H10      4.9808    11.7054    21.2274 H        1  FADV  0.4500
  22 H11      3.5150    10.9125    21.4995 H        1  FADV  0.4500
  23 H12      3.6864    12.1537    20.3367 H        1  FADV  0.4500
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    3   12 1 
   6    4   15 1 
   7    4   14 1 
   8    4   13 1 
   9    5   17 1 
  10    5   16 1 
  11    5    6 1 
  12    6   19 1 
  13    6   18 1 
  14    6    7 1 
  15    7   20 1 
  16    7    9 1 
  17    7    8 1 
  18    8   23 1 
  19    8   22 1 
  20    8   21 1 
  21    9   11 1 
  22    9   10 2 
@SUBSTRUCTURE
   1  FADV    1
@COMMENT
COMMENT (2S,SS)-2-AMINO-4-(S-METHYLSULFONIMIDOYL)-BUTANOIC ACID (AB
@MOLECULE
FAGBUK
   41    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       5.0264     6.1955     7.5994 P        1  FAGB  1.1340
   2 O1       4.1427     5.4462     8.5801 O.3      1  FAGB -0.9500
   3 N1       5.4511     8.1876     9.5963 N.2      1  FAGB -0.8334
   4 N2       7.4582     7.2747     8.5851 N.3      1  FAGB -0.8334
   5 C1       6.0947     7.3653     8.7070 C.2      1  FAGB  0.5918
   6 C2       3.9792     8.1111     9.7466 C.3      1  FAGB  0.4895
   7 C3       6.1194     8.9271    10.6804 C.3      1  FAGB  0.4895
   8 C4       8.0606     6.0533     7.9757 C.3      1  FAGB  0.4895
   9 C5       8.4490     8.2557     9.0437 C.3      1  FAGB  0.4895
  10 H21      3.6183     8.9512    10.3498 H        1  FAGB  0.0000
  11 H22      3.7057     7.1849    10.2557 H        1  FAGB  0.0000
  12 H23      3.4941     8.2105     8.7816 H        1  FAGB  0.0000
  13 H31      5.4068     9.1896    11.4696 H        1  FAGB  0.0000
  14 H32      6.5375     9.8571    10.2905 H        1  FAGB  0.0000
  15 H33      6.8786     8.3000    11.1513 H        1  FAGB  0.0000
  16 H41      9.0803     5.9281     8.3583 H        1  FAGB  0.0000
  17 H42      8.1271     6.1758     6.8929 H        1  FAGB  0.0000
  18 H43      7.5135     5.1618     8.2916 H        1  FAGB  0.0000
  19 H51      8.0631     9.2692     8.9207 H        1  FAGB  0.0000
  20 H52      9.3478     8.1924     8.4201 H        1  FAGB  0.0000
  21 H53      8.7337     8.0494    10.0775 H        1  FAGB  0.0000
  22 O1A      5.9102     5.4466     6.6184 O.3      1  FAGB -0.9500
  23 C1A      3.9581     7.3656     6.4921 C.2      1  FAGB  0.5918
  24 N1A      4.6016     8.1882     5.6031 N.2      1  FAGB -0.8334
  25 N2A      2.5946     7.2748     6.6140 N.3      1  FAGB -0.8334
  26 C2A      6.0735     8.1118     5.4527 C.3      1  FAGB  0.4895
  27 C3A      3.9333     8.9280     4.5192 C.3      1  FAGB  0.4895
  28 C4A      1.9923     6.0532     7.2230 C.3      1  FAGB  0.4895
  29 C5A      1.6037     8.2560     6.1557 C.3      1  FAGB  0.4895
  30 H21A     6.4344     8.9522     4.8498 H        1  FAGB  0.0000
  31 H22A     6.3471     7.1859     4.9434 H        1  FAGB  0.0000
  32 H23A     6.5586     8.2110     6.4177 H        1  FAGB  0.0000
  33 H31A     4.6459     9.1908     3.7301 H        1  FAGB  0.0000
  34 H32A     3.5151     9.8579     4.9094 H        1  FAGB  0.0000
  35 H33A     3.1741     8.3010     4.0481 H        1  FAGB  0.0000
  36 H41A     0.9726     5.9281     6.8403 H        1  FAGB  0.0000
  37 H42A     1.9257     6.1753     8.3059 H        1  FAGB  0.0000
  38 H43A     2.5394     5.1619     6.9068 H        1  FAGB  0.0000
  39 H51A     1.9896     9.2694     6.2790 H        1  FAGB  0.0000
  40 H52A     0.7050     8.1924     6.7792 H        1  FAGB  0.0000
  41 H53A     1.3190     8.0499     5.1218 H        1  FAGB  0.0000
@BOND
   1    1   23 1 
   2    1   22 1 
   3    1    5 1 
   4    1    2 1 
   5    3    7 1 
   6    3    6 1 
   7    3    5 2 
   8    4    9 1 
   9    4    8 1 
  10    4    5 am
  11    6   12 1 
  12    6   11 1 
  13    6   10 1 
  14    7   15 1 
  15    7   14 1 
  16    7   13 1 
  17    8   18 1 
  18    8   17 1 
  19    8   16 1 
  20    9   21 1 
  21    9   20 1 
  22    9   19 1 
  23   23   25 am
  24   23   24 2 
  25   24   27 1 
  26   24   26 1 
  27   25   29 1 
  28   25   28 1 
  29   26   32 1 
  30   26   31 1 
  31   26   30 1 
  32   27   35 1 
  33   27   34 1 
  34   27   33 1 
  35   28   38 1 
  36   28   37 1 
  37   28   36 1 
  38   29   41 1 
  39   29   40 1 
  40   29   39 1 
@SUBSTRUCTURE
   1  FAGB    1
@COMMENT
COMMENT BIS(AMIDINO)PHOSPHINYL PERCHLORATE
@MOLECULE
FAGCOF
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       3.1858     4.8637     1.6881 S.3      1  UNCH  1.3328
   2 O1       3.4103     2.9974     4.2203 O.2      1  UNCH -0.5700
   3 O2       1.8899     5.1916     2.2429 O.3      1  UNCH -0.6500
   4 O3       3.7748     5.6945     0.6580 O.3      1  UNCH -0.6500
   5 N1       4.2779     4.7827     2.9435 N.3      1  UNCH -0.6813
   6 C2       4.0189     4.0336     4.0988 C.2      1  UNCH  0.7533
   7 C3       4.7612     5.0485     4.9954 C.3      1  UNCH  0.0530
   8 C4       4.7826     5.9476     3.7339 C.3      1  UNCH  0.4150
   9 C5       6.1837     6.5758     3.3317 C.2      1  UNCH -0.1080
  10 C6       6.8377     7.4897     4.1866 C.2      1  UNCH -0.1500
  11 C7       8.0749     8.0572     3.8666 C.2      1  UNCH -0.1500
  12 C8       8.6998     7.7288     2.6698 C.2      1  UNCH -0.1500
  13 C9       8.0856     6.8385     1.7972 C.2      1  UNCH -0.1500
  14 C10      6.8487     6.2747     2.1263 C.2      1  UNCH -0.1500
  15 C12      3.1554     3.1915     1.0743 C.3      1  UNCH  0.1052
  16 H31      5.7272     4.6802     5.3516 H        1  UNCH  0.0000
  17 H32      4.1686     5.4308     5.8295 H        1  UNCH  0.0000
  18 H4       4.0096     6.7296     3.7856 H        1  UNCH  0.0000
  19 H6       6.3679     7.7708     5.1281 H        1  UNCH  0.1500
  20 H7       8.5455     8.7584     4.5511 H        1  UNCH  0.1500
  21 H8       9.6590     8.1704     2.4136 H        1  UNCH  0.1500
  22 H9       8.5616     6.5837     0.8535 H        1  UNCH  0.1500
  23 H10      6.3903     5.5907     1.4139 H        1  UNCH  0.1500
  24 H121     2.5498     3.1832     0.1650 H        1  UNCH  0.0000
  25 H122     2.7031     2.5335     1.8162 H        1  UNCH  0.0000
  26 H123     4.1756     2.8832     0.8382 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    5 1 
   4    1   15 1 
   5    2    6 2 
   6    5    6 am
   7    5    8 1 
   8    6    7 1 
   9    7    8 1 
  10    7   16 1 
  11    7   17 1 
  12    8    9 1 
  13    8   18 1 
  14    9   10 2 
  15    9   14 1 
  16   10   11 1 
  17   10   19 1 
  18   11   12 2 
  19   11   20 1 
  20   12   13 1 
  21   12   21 1 
  22   13   14 2 
  23   13   22 1 
  24   14   23 1 
  25   15   24 1 
  26   15   25 1 
  27   15   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-METHYLSULFONYL-4-PHENYL-2-AZETIDINONE
@MOLECULE
FAGLII
   14    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      2.4279     1.7606    -0.1582 CL       1  UNCH -0.2112
   2 P1       1.2704     3.3330    -0.9414 P        1  UNCH  0.4132
   3 O1      -0.0526     3.1889     0.0214 O.3      1  UNCH -0.1835
   4 O2       1.9312     4.5847    -0.1080 O.3      1  UNCH -0.1835
   5 C1      -0.0164     4.1353     1.0073 C.2      1  UNCH  0.0825
   6 C2      -0.9681     4.3169     1.9884 C.2      1  UNCH -0.1500
   7 C3      -0.7535     5.3413     2.9152 C.2      1  UNCH -0.1500
   8 C4       0.3966     6.1505     2.8403 C.2      1  UNCH -0.1500
   9 C5       1.3492     5.9475     1.8373 C.2      1  UNCH -0.1500
  10 C6       1.1165     4.9325     0.9335 C.2      1  UNCH  0.0825
  11 H2      -1.8484     3.6864     2.0399 H        1  UNCH  0.1500
  12 H3      -1.4809     5.5147     3.7055 H        1  UNCH  0.1500
  13 H4       0.5454     6.9405     3.5734 H        1  UNCH  0.1500
  14 H5       2.2393     6.5627     1.7734 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    3    5 1 
   5    4   10 1 
   6    5    6 2 
   7    5   10 1 
   8    6    7 1 
   9    6   11 1 
  10    7    8 2 
  11    7   12 1 
  12    8    9 1 
  13    8   13 1 
  14    9   10 2 
  15    9   14 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2-PHENYLENEPHOSPHORO-CHLORIDITE
@MOLECULE
FAGVEO
    8     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       6.0933     6.5433     3.3227 O.2      1  CHGB -0.5700
   2 O2       5.5482     6.7901     6.4543 O.2      1  CHGB -0.5700
   3 O3       4.5555     3.7611     6.5202 O.2      1  CHGB -0.5700
   4 O4       5.1006     3.5143     3.3887 O.2      1  CHGB -0.5700
   5 C1       5.6878     5.8097     4.1658 C.2      1  CHGB  0.5700
   6 C2       5.4302     5.9264     5.6459 C.2      1  CHGB  0.5700
   7 C3       4.9610     4.4947     5.6771 C.2      1  CHGB  0.5700
   8 C4       5.2186     4.3781     4.1970 C.2      1  CHGB  0.5700
@BOND
   1    1    5 2 
   2    2    6 2 
   3    3    7 2 
   4    4    8 2 
   5    5    6 1 
   6    5    8 1 
   7    6    7 1 
   8    7    8 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT STRONTIUM SQUARATE TRIHYDRATE (TYPE I)
@MOLECULE
FAGZOC
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1     -0.3796     1.3470     5.6882 BR       1  FAGZ -0.1100
   2 O1       1.3542     1.2816     8.4428 O.3      1  FAGZ -0.8500
   3 O2      -2.9387     0.1357     6.8407 O.2      1  FAGZ -0.5700
   4 C1       0.1063     1.0327     8.4816 C.2      1  FAGZ -0.1356
   5 C2      -2.2701     0.6630     7.7364 C.2      1  FAGZ  0.5412
   6 C3      -0.8250     1.0015     7.5003 C.2      1  FAGZ  0.1244
   7 C2M     -0.4805     0.6633     9.8435 C.2      1  FAGZ  0.5412
   8 C1M     -2.8569     1.0326     9.0981 C.2      1  FAGZ -0.1356
   9 O2M      0.1882     0.1363    10.7393 O.2      1  FAGZ -0.5700
  10 C3M     -1.9256     1.0017    10.0795 C.2      1  FAGZ  0.1244
  11 O1M     -4.1049     1.2814     9.1369 O.3      1  FAGZ -0.8500
  12 BR1M    -2.3710     1.3477    11.8915 BR       1  FAGZ -0.1100
@BOND
   1    1    6 1 
   2    2    4 1 
   3    3    5 2 
   4    4    6 2 
   5    4    7 1 
   6    5    6 1 
   7    5    8 1 
   8    7    9 2 
   9    7   10 1 
  10    8   10 2 
  11    8   11 1 
  12   10   12 1 
@SUBSTRUCTURE
   1  FAGZ    1
@COMMENT
COMMENT BARIUM 3,6-DIBROMO-2,5-DIHYDROXY-P-BENZOQUINONE TRIHYDRATE
@MOLECULE
FAHPUZ
   29    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.2578     2.4075    12.7284 S.3      1  FAHN  1.3328
   2 O1       5.4010     3.1492    12.2398 O.3      1  FAHN -0.6500
   3 O2       4.4349     1.0573    13.2347 O.3      1  FAHN -0.6500
   4 N1       3.0375     2.3518    11.5748 N.3      1  FAHN -0.6927
   5 C1       2.8889     3.4227    10.6421 C.2      1  FAHN  0.1990
   6 C2       3.8457     3.9213     9.7765 C.2      1  FAHN -0.1500
   7 C3       3.4686     4.9210     8.8761 C.2      1  FAHN -0.1500
   8 C4       2.1473     5.3920     8.8437 C.2      1  FAHN -0.1500
   9 C5       1.1856     4.8696     9.7109 C.2      1  FAHN -0.1500
  10 C6       1.5711     3.8775    10.6022 C.2      1  FAHN -0.1435
  11 C7       0.7409     3.2071    11.6603 C.3      1  FAHN  0.2817
  12 C8       1.6775     2.0006    12.0683 C.3      1  FAHN  0.6257
  13 C9       0.4621     4.1590    12.8057 C.2      1  FAHN -0.2882
  14 C10      1.0696     4.0087    13.9948 C.2      1  FAHN -0.2882
  15 C11      2.0382     2.8773    14.2611 C.3      1  FAHN  0.4082
  16 N2       1.6198     1.6985    13.4948 N.3      1  FAHN -0.9000
  17 C12      3.4805     3.3401    14.0285 C.3      1  FAHN  0.1052
  18 H2       4.8625     3.5416     9.7777 H        1  FAHN  0.1500
  19 H3       4.2054     5.3310     8.1890 H        1  FAHN  0.1500
  20 H4       1.8721     6.1704     8.1353 H        1  FAHN  0.1500
  21 H5       0.1654     5.2398     9.6881 H        1  FAHN  0.1500
  22 H7      -0.2036     2.8222    11.2599 H        1  FAHN  0.0000
  23 H8       1.3579     1.1076    11.5145 H        1  FAHN  0.0000
  24 H9      -0.2310     4.9782    12.6397 H        1  FAHN  0.1500
  25 H10      0.8815     4.7180    14.7968 H        1  FAHN  0.1500
  26 H11      1.9269     2.6218    15.3223 H        1  FAHN  0.0000
  27 H121     3.5545     4.3985    13.7563 H        1  FAHN  0.0000
  28 H122     4.0885     3.1716    14.9242 H        1  FAHN  0.0000
  29 H13      2.2483     0.9111    13.6800 H        1  FAHN  0.3600
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1   17 1 
   5    4    5 1 
   6    4   12 1 
   7    5    6 2 
   8    5   10 1 
   9    6    7 1 
  10    6   18 1 
  11    7    8 2 
  12    7   19 1 
  13    8    9 1 
  14    8   20 1 
  15    9   10 2 
  16    9   21 1 
  17   10   11 1 
  18   11   12 1 
  19   11   13 1 
  20   11   22 1 
  21   12   16 1 
  22   12   23 1 
  23   13   14 2 
  24   13   24 1 
  25   14   15 1 
  26   14   25 1 
  27   15   16 1 
  28   15   17 1 
  29   15   26 1 
  30   16   29 1 
  31   17   27 1 
  32   17   28 1 
@SUBSTRUCTURE
   1  FAHN    1
@COMMENT
COMMENT 2,3-BENZO-9,1,11-THIADIAZATRICYCLO(5.2.2.0-4,10-)UNDEC-5-EN
@MOLECULE
FAHSUC
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       1.6580     4.1935     0.0029 N.2      1  FAHS -0.6200
   2 C2       1.2945     5.4990     0.0031 C.2      1  FAHS  0.5210
   3 N3       2.1407     6.5498     0.0159 N.2      1  FAHS -0.2100
   4 C4       3.4538     6.2659     0.0220 C.2      1  FAHS  0.4780
   5 C5       3.8735     4.9336     0.0222 C.2      1  FAHS  0.1170
   6 C6       2.9684     3.8976     0.0223 C.2      1  FAHS  0.4100
   7 N7       5.2641     4.8951     0.0011 N.3      1  FAHS -0.5470
   8 C8       5.7483     6.2025    -0.0143 C.2      1  FAHS  0.6900
   9 N9       4.6210     7.0533     0.0138 N.3      1  FAHS -0.4771
  10 O10      6.9191     6.5279    -0.0503 O.2      1  FAHS -0.5700
  11 C11      4.7208     8.4829    -0.0143 C.3      1  FAHS  0.3001
  12 C12      1.6181     7.9103     0.0108 C.3      1  FAHS  0.4880
  13 N13      3.4145     2.5770    -0.0320 N.3      1  FAHS -0.8691
  14 C14      2.3790     1.5523    -0.0146 C.3      1  FAHS  0.3691
  15 H1       1.9692     8.4159     0.9127 H        1  FAHS  0.0000
  16 H2       2.8510     0.5669    -0.0794 H        1  FAHS  0.0000
  17 H3       0.5250     7.8933     0.0139 H        1  FAHS  0.0000
  18 H4       1.8004     1.5867     0.9148 H        1  FAHS  0.0000
  19 H5       4.2319     8.8999     0.8696 H        1  FAHS  0.0000
  20 H6       5.8512     4.0740    -0.0624 H        1  FAHS  0.3700
  21 H7       0.2244     5.6939    -0.0111 H        1  FAHS  0.1500
  22 H8       5.7687     8.7966    -0.0107 H        1  FAHS  0.0000
  23 H9       4.1279     2.3952     0.6709 H        1  FAHS  0.4000
  24 H5L      4.2498     8.8621    -0.9247 H        1  FAHS  0.0000
  25 H1L      1.9657     8.4082    -0.8968 H        1  FAHS  0.0000
  26 H4L      1.7046     1.6517    -0.8719 H        1  FAHS  0.0000
@BOND
   1    1    6 2 
   2    1    2 am
   3    2   21 1 
   4    2    3 2 
   5    3   12 1 
   6    3    4 1 
   7    4    9 1 
   8    4    5 2 
   9    5    7 1 
  10    5    6 1 
  11    6   13 am
  12    7   20 1 
  13    7    8 am
  14    8   10 2 
  15    8    9 am
  16    9   11 1 
  17   11   24 1 
  18   11   22 1 
  19   11   19 1 
  20   12   25 1 
  21   12   17 1 
  22   12   15 1 
  23   13   23 1 
  24   13   14 1 
  25   14   26 1 
  26   14   18 1 
  27   14   16 1 
@SUBSTRUCTURE
   1  FAHS    1
@COMMENT
COMMENT 3,9-DIMETHYL-6-METHYLIMINO-8-OXO-3,6,8,9-TETRAHYDROPURINE H
@MOLECULE
FAHYUI
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.6985     3.3140     6.0300 S.3      1  FAHY -0.3710
   2 O1       1.0274     2.5602     8.1887 O.3      1  FAHY -0.6330
   3 N1       1.5458     3.7223     8.3352 N.2      1  FAHY  0.5300
   4 C1       2.9130     5.6161     7.5404 C.2      1  FAHY  0.0862
   5 C2       4.2883     5.7481     7.7456 C.2      1  FAHY -0.1500
   6 C3       4.8460     7.0214     7.8588 C.2      1  FAHY -0.1500
   7 C4       4.0326     8.1517     7.7613 C.2      1  FAHY -0.1500
   8 C5       2.6602     8.0139     7.5451 C.2      1  FAHY -0.1500
   9 C6       2.0953     6.7437     7.4310 C.2      1  FAHY -0.1500
  10 C7       2.3276     4.2839     7.4281 C.2      1  FAHY  0.0588
  11 C8       1.1442     3.4706     5.1213 C.3      1  FAHY  0.2300
  12 C9       1.2087     4.4113     9.6023 C.3      1  FAHY  0.0990
  13 H2       4.9272     4.8708     7.8156 H        1  FAHY  0.1500
  14 H3       5.9158     7.1337     8.0178 H        1  FAHY  0.1500
  15 H4       4.4715     9.1433     7.8459 H        1  FAHY  0.1500
  16 H5       2.0341     8.8989     7.4590 H        1  FAHY  0.1500
  17 H6       1.0288     6.6463     7.2466 H        1  FAHY  0.1500
  18 H81      0.9164     4.5242     4.9379 H        1  FAHY  0.0000
  19 H82      0.3165     3.0149     5.6698 H        1  FAHY  0.0000
  20 H83      1.2394     2.9636     4.1573 H        1  FAHY  0.0000
  21 H91      0.7293     3.6976    10.2784 H        1  FAHY  0.0000
  22 H92      0.5144     5.2249     9.3820 H        1  FAHY  0.0000
  23 H93      2.1252     4.7808    10.0680 H        1  FAHY  0.0000
@BOND
   1    1   11 1 
   2    1   10 1 
   3    2    3 1 
   4    3   12 1 
   5    3   10 2 
   6    4   10 1 
   7    4    9 1 
   8    4    5 2 
   9    5   13 1 
  10    5    6 1 
  11    6   14 1 
  12    6    7 2 
  13    7   15 1 
  14    7    8 1 
  15    8   16 1 
  16    8    9 2 
  17    9   17 1 
  18   11   20 1 
  19   11   19 1 
  20   11   18 1 
  21   12   23 1 
  22   12   22 1 
  23   12   21 1 
@SUBSTRUCTURE
   1  FAHY    1
@COMMENT
COMMENT S-METHYL N-METHYLTHIOBENZIMIDATE N-OXIDE
@MOLECULE
FAHZET
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       3.7770     1.4174    10.0427 S.3      1  UNCH  1.6217
   2 O1       3.9114     0.3255     8.8532 O.3      1  UNCH -0.2604
   3 O2       3.1071    -1.2955    12.5644 O.2      1  UNCH -0.5700
   4 O3       2.4569     2.0053     9.9818 O.3      1  UNCH -0.6500
   5 O4       4.9621     2.2450    10.0500 O.3      1  UNCH -0.6500
   6 N1       3.8296     0.5064    11.4114 N.3      1  UNCH -0.7943
   7 C1       3.4169    -0.9503     9.0121 C.2      1  UNCH  0.0483
   8 C2       3.1028    -1.5155    10.1957 C.2      1  UNCH -0.1238
   9 C3       3.3258    -0.7844    11.4768 C.2      1  UNCH  0.7919
  10 C4       2.5290    -2.8946    10.3795 C.3      1  UNCH  0.1382
  11 C5       3.2718    -1.6482     7.7285 C.2      1  UNCH  0.0284
  12 C6       2.1915    -1.3486     6.8890 C.2      1  UNCH -0.1500
  13 C7       2.0471    -2.0090     5.6676 C.2      1  UNCH -0.1500
  14 C8       2.9817    -2.9672     5.2773 C.2      1  UNCH -0.1500
  15 C9       4.0638    -3.2651     6.1047 C.2      1  UNCH -0.1500
  16 C10      4.2112    -2.6066     7.3268 C.2      1  UNCH -0.1500
  17 H1       1.4576    -0.5994     7.1786 H        1  UNCH  0.1500
  18 H2       1.2071    -1.7732     5.0188 H        1  UNCH  0.1500
  19 H3       2.8692    -3.4788     4.3244 H        1  UNCH  0.1500
  20 H4       4.7951    -4.0077     5.7954 H        1  UNCH  0.1500
  21 H5       5.0645    -2.8437     7.9580 H        1  UNCH  0.1500
  22 H6       3.9060     1.0258    12.2782 H        1  UNCH  0.4200
  23 H7       2.2815    -3.3917     9.4378 H        1  UNCH  0.0000
  24 H8       3.2411    -3.5334    10.9128 H        1  UNCH  0.0000
  25 H9       1.6022    -2.8464    10.9619 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    5 1 
   4    1    6 1 
   5    2    7 1 
   6    3    9 2 
   7    6    9 am
   8    6   22 1 
   9    7    8 2 
  10    7   11 1 
  11    8    9 1 
  12    8   10 1 
  13   10   23 1 
  14   10   24 1 
  15   10   25 1 
  16   11   12 2 
  17   11   16 1 
  18   12   13 1 
  19   12   17 1 
  20   13   14 2 
  21   13   18 1 
  22   14   15 1 
  23   14   19 1 
  24   15   16 2 
  25   15   20 1 
  26   16   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-ONE 2,2-DIOXIDE
@MOLECULE
FAJWIW
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.8249     5.8257     5.0553 O.3      1  UNCH -0.4300
   2 O2       7.1067     5.3821     3.4829 O.2      1  UNCH -0.5700
   3 O3       4.1764     2.0795     2.8328 O.3      1  UNCH -0.4300
   4 N1       5.6099     3.7591     3.1814 N.3      1  UNCH -0.4900
   5 N3       5.0138     5.7055     4.3025 N.2      1  UNCH -0.6610
   6 N5       3.4517     3.9753     3.9705 N.2      1  UNCH -0.6610
   7 C1       3.1183     7.1220     5.5826 C.3      1  UNCH  0.2800
   8 C2       5.9608     4.9779     3.6534 C.2      1  UNCH  0.8410
   9 C3       2.8649     1.5230     2.9830 C.3      1  UNCH  0.2800
  10 C4       3.8440     5.1908     4.4277 C.2      1  UNCH  0.8110
  11 C6       4.3604     3.3095     3.3631 C.2      1  UNCH  0.6600
  12 H1       6.2990     3.2081     2.6988 H        1  UNCH  0.3700
  13 H11      3.9026     7.0587     6.3433 H        1  UNCH  0.0000
  14 H12      3.4058     7.8074     4.7793 H        1  UNCH  0.0000
  15 H13      2.2103     7.5067     6.0552 H        1  UNCH  0.0000
  16 H31      2.8622     0.5364     2.5116 H        1  UNCH  0.0000
  17 H32      2.6199     1.4012     4.0427 H        1  UNCH  0.0000
  18 H33      2.1231     2.1499     2.4786 H        1  UNCH  0.0000
@BOND
   1    1    7 1 
   2    1   10 1 
   3    2    8 2 
   4    3    9 1 
   5    3   11 1 
   6    4    8 am
   7    4   11 am
   8    4   12 1 
   9    5    8 am
  10    5   10 2 
  11    6   10 am
  12    6   11 2 
  13    7   13 1 
  14    7   14 1 
  15    7   15 1 
  16    9   16 1 
  17    9   17 1 
  18    9   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4,6-DIMETHOXY-1,3,5-TRIAZIN-2(1H)-ONE
@MOLECULE
FAMHAC
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -2.7475    -1.5510    10.6881 S.3      1  UNCH -0.6773
   2 P1      -1.8871    -0.5754     9.2350 P        1  UNCH  1.3554
   3 O1      -0.2786    -0.4031     9.5084 O.3      1  UNCH -0.5512
   4 N1      -1.9444    -1.2311     7.6992 N.3      1  UNCH -0.8079
   5 C1      -1.3169    -0.4885     6.6063 C.3      1  UNCH  0.2700
   6 C2      -1.5520    -2.6381     7.5874 C.3      1  UNCH  0.2700
   7 C3       0.1296     0.9658     9.7089 C.3      1  UNCH  0.4235
   8 C4      -1.0431     1.8582     9.3861 C.2      1  UNCH -0.1435
   9 C5      -2.2169     1.1498     9.1037 C.2      1  UNCH -0.1390
  10 C6      -3.3994     1.8034     8.7891 C.2      1  UNCH -0.1500
  11 C7      -3.3986     3.1974     8.7502 C.2      1  UNCH -0.1500
  12 C8      -2.2258     3.9145     9.0251 C.2      1  UNCH -0.1500
  13 C9      -1.0405     3.2471     9.3448 C.2      1  UNCH -0.1500
  14 C10      0.6118     1.1196    11.1425 C.3      1  UNCH  0.0000
  15 H11     -0.2318    -0.4212     6.7372 H        1  UNCH  0.0000
  16 H12     -1.7178     0.5264     6.5370 H        1  UNCH  0.0000
  17 H13     -1.5218    -0.9573     5.6371 H        1  UNCH  0.0000
  18 H21     -1.7329    -3.0252     6.5783 H        1  UNCH  0.0000
  19 H22     -0.4931    -2.7762     7.8309 H        1  UNCH  0.0000
  20 H23     -2.1434    -3.2652     8.2606 H        1  UNCH  0.0000
  21 H3       0.9437     1.1653     9.0042 H        1  UNCH  0.0000
  22 H6      -4.3050     1.2409     8.5805 H        1  UNCH  0.1500
  23 H7      -4.3140     3.7329     8.5083 H        1  UNCH  0.1500
  24 H8      -2.2418     5.0018     8.9926 H        1  UNCH  0.1500
  25 H9      -0.1385     3.8139     9.5582 H        1  UNCH  0.1500
  26 H101     0.9696     2.1346    11.3423 H        1  UNCH  0.0000
  27 H102    -0.1881     0.8916    11.8564 H        1  UNCH  0.0000
  28 H103     1.4263     0.4166    11.3477 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    2    9 1 
   5    3    7 1 
   6    4    5 1 
   7    4    6 1 
   8    5   15 1 
   9    5   16 1 
  10    5   17 1 
  11    6   18 1 
  12    6   19 1 
  13    6   20 1 
  14    7    8 1 
  15    7   14 1 
  16    7   21 1 
  17    8    9 2 
  18    8   13 1 
  19    9   10 1 
  20   10   11 2 
  21   10   22 1 
  22   11   12 1 
  23   11   23 1 
  24   12   13 2 
  25   12   24 1 
  26   13   25 1 
  27   14   26 1 
  28   14   27 1 
  29   14   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-DIMETHYLAMINO-3-METHYL-3H-2,1LAMBDA-5--BENZOXAPHOSPHOLE 1
@MOLECULE
FAMYUN
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1     -0.0295     2.1529     5.7552 BR       1  FAMY  0.0060
   2 N1       0.0456     3.5520     6.9901 N.3      1  FAMY -0.1260
   3 C2       0.9251     3.5819     8.0345 C.2      1  FAMY  0.5690
   4 O2       1.7707     2.7510     8.3334 O.2      1  FAMY -0.5700
   5 C3       0.6980     4.8466     8.8087 C.3      1  FAMY  0.0610
   6 C4      -0.4300     5.5514     8.0789 C.3      1  FAMY  0.0610
   7 C5      -0.7738     4.6433     6.9353 C.2      1  FAMY  0.5690
   8 O5      -1.6508     4.8887     6.1196 O.2      1  FAMY -0.5700
   9 H31      0.4172     4.6061     9.8383 H        1  FAMY  0.0000
  10 H32      1.6103     5.4502     8.8094 H        1  FAMY  0.0000
  11 H41     -1.3030     5.6809     8.7252 H        1  FAMY  0.0000
  12 H42     -0.1099     6.5250     7.6963 H        1  FAMY  0.0000
@BOND
   1    1    2 1 
   2    2    3 am
   3    2    7 am
   4    3    4 2 
   5    3    5 1 
   6    5    6 1 
   7    5    9 1 
   8    5   10 1 
   9    6    7 1 
  10    6   11 1 
  11    6   12 1 
  12    7    8 2 
@SUBSTRUCTURE
   1  FAMY    1
@COMMENT
COMMENT CESIUM TRIS(N-BROMOSUCCINIMIDE) BROMATE
@MOLECULE
FAPLUD
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       3.2257     1.0604     2.1492 P        1  FAPL  1.8893
   2 N1       2.9682     0.6355     0.5558 N.3      1  FAPL -0.6860
   3 N2       2.7017     2.6418     2.0460 N.3      1  FAPL -0.6860
   4 N3       1.1611     2.0600     0.4343 N.3      1  FAPL -0.4900
   5 C1       1.6481     2.9868     1.2961 C.2      1  FAPL  0.6900
   6 C2       1.9024     1.0723    -0.1259 C.2      1  FAPL  0.6900
   7 S1       5.1225     0.9961     2.5751 S.3      1  FAPL -0.6773
   8 O1       2.2595     0.2921     3.0109 O.3      1  FAPL -0.7000
   9 O2       1.1728     4.1157     1.3589 O.2      1  FAPL -0.5700
  10 O3       1.6368     0.6226    -1.2357 O.2      1  FAPL -0.5700
  11 H1       3.4701    -0.1463     0.1727 H        1  FAPL  0.3700
  12 H2       3.0118     3.3039     2.7354 H        1  FAPL  0.3700
  13 H3       0.4232     2.4076    -0.1656 H        1  FAPL  0.3700
@BOND
   1    1    8 1 
   2    1    7 1 
   3    1    3 1 
   4    1    2 1 
   5    2   11 1 
   6    2    6 am
   7    3   12 1 
   8    3    5 am
   9    4   13 1 
  10    4    6 am
  11    4    5 am
  12    5    9 2 
  13    6   10 2 
@SUBSTRUCTURE
   1  FAPL    1
@COMMENT
COMMENT POTASSIUM 4,6-DIOXO-2-THIOXO-1,3,5,2LAMBDA-5--TRIAZAPHOSPHI
@MOLECULE
FARMAM
   24    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       7.8578     6.7425     2.1770 C.2      1  UNCH -0.1810
   2 C2       7.4655     6.8135     3.4607 C.2      1  UNCH -0.1500
   3 C3       7.4134     5.5935     4.2533 C.2      1  UNCH -0.1500
   4 C4       7.7483     4.3968     3.7322 C.2      1  UNCH -0.1050
   5 C41      8.1655     4.3087     2.3733 C.2      1  UNCH  0.1415
   6 N5       8.5392     3.2732     1.6405 N.2      1  UNCH -0.5653
   7 C51      8.8206     3.8069     0.4238 C.2      1  UNCH  0.4544
   8 N6       9.2479     3.3438    -0.7792 N.2      1  UNCH -0.5653
   9 C61      9.3121     4.4229    -1.5409 C.2      1  UNCH  0.1415
  10 C7       9.6919     4.5904    -2.9033 C.2      1  UNCH -0.1050
  11 C8       9.6720     5.8185    -3.4576 C.2      1  UNCH -0.1500
  12 C9       9.2694     6.9932    -2.6978 C.2      1  UNCH -0.1500
  13 C10      8.9089     6.8472    -1.4111 C.2      1  UNCH -0.1810
  14 N11      8.9309     5.5772    -0.8429 N.3      1  UNCH  0.3342
  15 C111     8.6243     5.1481     0.4055 C.2      1  UNCH -0.3032
  16 N12      8.2028     5.5047     1.6431 N.3      1  UNCH  0.3342
  17 H1       7.9190     7.6086     1.5332 H        1  UNCH  0.1500
  18 H2       7.1859     7.7529     3.9260 H        1  UNCH  0.1500
  19 H3       7.0935     5.6744     5.2882 H        1  UNCH  0.1500
  20 H4       7.7101     3.4871     4.3207 H        1  UNCH  0.1500
  21 H7       9.9914     3.7143    -3.4674 H        1  UNCH  0.1500
  22 H8       9.9593     5.9599    -4.4955 H        1  UNCH  0.1500
  23 H9       9.2700     7.9605    -3.1891 H        1  UNCH  0.1500
  24 H10      8.5996     7.6764    -0.7905 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1   16 1 
   3    1   17 1 
   4    2    3 1 
   5    2   18 1 
   6    3    4 2 
   7    3   19 1 
   8    4    5 1 
   9    4   20 1 
  10    5    6 2 
  11    5   16 am
  12    6    7 1 
  13    7    8 1 
  14    7   15 2 
  15    8    9 2 
  16    9   10 1 
  17    9   14 am
  18   10   11 2 
  19   10   21 1 
  20   11   12 1 
  21   11   22 1 
  22   12   13 2 
  23   12   23 1 
  24   13   14 1 
  25   13   24 1 
  26   14   15 1 
  27   15   16 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT PYRIDO(1'',2''.1',2')IMIDAZO(4',5'.4,5)IMIDAZO(1,2-A)PYRIDI
@MOLECULE
FARSOG
   22    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       3.0495     6.2166     2.6180 S.3      1  FARS  0.4414
   2 N1       3.5017     4.9517     1.6328 N.2      1  FARS -0.5095
   3 C1       3.9948     5.5014     0.5198 C.2      1  FARS  0.2428
   4 C2       4.0018     6.9660     0.5350 C.2      1  FARS  0.2428
   5 N2       3.5138     7.4973     1.6592 N.2      1  FARS -0.5095
   6 C3       4.5309     4.7412    -0.6045 C.2      1  FARS  0.0920
   7 C4       4.5452     7.7441    -0.5735 C.2      1  FARS  0.0920
   8 C5       4.1708     3.4612    -0.8952 C.2      1  FARS  0.1300
   9 C6       4.1974     9.0332    -0.8376 C.2      1  FARS  0.1300
  10 C7       3.1958     2.7426    -0.1396 C.1      1  FARS  0.4921
  11 C8       3.2291     9.7452    -0.0672 C.1      1  FARS  0.4921
  12 N3       2.3866     2.1392     0.4328 N.1      1  FARS -0.5571
  13 N4       2.4257    10.3444     0.5176 N.1      1  FARS -0.5571
  14 C1B      5.4897     5.5140    -1.3874 C.2      1  FARS  0.2428
  15 C2B      5.4966     6.9786    -1.3723 C.2      1  FARS  0.2428
  16 C7B      4.6761     2.7551    -2.0284 C.1      1  FARS  0.4921
  17 C8B      4.7095     9.7577    -1.9560 C.1      1  FARS  0.4921
  18 N1B      6.4561     4.9765    -2.1367 N.2      1  FARS -0.5095
  19 N2B      6.4682     7.5221    -2.1104 N.2      1  FARS -0.5095
  20 N3B      5.0424     2.1615    -2.9557 N.1      1  FARS -0.5571
  21 N4B      5.0815    10.3668    -2.8709 N.1      1  FARS -0.5571
  22 S1B      7.2965     6.2524    -2.8008 S.3      1  FARS  0.4414
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    3    4 1 
   5    3    6 1 
   6    4    5 2 
   7    4    7 1 
   8    6    8 2 
   9    6   14 1 
  10    7    9 2 
  11    7   15 1 
  12    8   10 1 
  13    8   16 1 
  14    9   11 1 
  15    9   17 1 
  16   10   12 3 
  17   11   13 3 
  18   14   15 1 
  19   14   18 2 
  20   15   19 2 
  21   16   20 3 
  22   17   21 3 
  23   18   22 1 
  24   19   22 1 
@SUBSTRUCTURE
   1  FARS    1
@COMMENT
COMMENT BIS(1,2,5-THIADIAZOLO)-7,7,8,8-TETRACYANOQUINODIMETHANE
@MOLECULE
FARWEA
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.6568     0.7261    12.3616 S.2      1  CHGB -0.7500
   2 S2       1.2433     2.2362     9.8336 S.3      1  CHGB -0.7500
   3 N1       0.2750     3.2697    12.1483 N.2      1  CHGB -0.8080
   4 N2       1.4038     5.0238    10.9888 N.3      1  CHGB -0.8500
   5 C1       0.7356     2.1515    11.4513 C.2      1  CHGB  0.8580
   6 C2       0.5498     4.5080    11.9262 C.2      1  CHGB  0.4390
   7 C3      -0.1653     5.5203    12.7953 C.3      1  CHGB  0.0610
   8 H1       1.0645     5.8511    10.5188 H        1  CHGB  0.4000
   9 H2       1.6442     4.2932    10.3077 H        1  CHGB  0.4000
  10 H3      -0.5763     5.0421    13.6889 H        1  CHGB  0.0000
  11 H4      -0.9820     5.9683    12.2219 H        1  CHGB  0.0000
  12 H5       0.5303     6.3071    13.1009 H        1  CHGB  0.0000
@BOND
   1    1    5 2 
   2    2    5 1 
   3    3    5 1 
   4    3    6 2 
   5    4    6 am
   6    4    8 1 
   7    4    9 1 
   8    6    7 1 
   9    7   10 1 
  10    7   11 1 
  11    7   12 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT ACETAMIDINIUM N-ACETIMIDOYL DITHIOCARBAMATE
@MOLECULE
FASGUB
   15    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.5463     0.3289     0.5404 C.2      1  UNCH  0.5500
   2 N1       1.5434     1.3597    -0.2700 N.2      1  UNCH -0.5030
   3 N2       2.0919     1.1234    -1.4964 N.3      1  UNCH -0.6670
   4 N3       2.0938    -0.8999     0.2026 N.3      1  UNCH -0.4610
   5 N4       2.5573    -1.7386     1.2500 N.3      1  UNCH -0.7090
   6 N5       1.0120     0.3629     1.8160 N.3      1  UNCH -0.4610
   7 N6       0.0305     1.3508     2.0810 N.3      1  UNCH -0.7090
   8 H1       2.3265     2.0271    -1.9187 H        1  UNCH  0.3600
   9 H2       1.3632     0.7533    -2.1153 H        1  UNCH  0.3600
  10 H3       2.6813    -0.7668    -0.6259 H        1  UNCH  0.4000
  11 H4       2.9078    -2.6179     0.8635 H        1  UNCH  0.3600
  12 H5       3.3553    -1.2925     1.7139 H        1  UNCH  0.3600
  13 H6       0.8596    -0.5827     2.1719 H        1  UNCH  0.4000
  14 H7       0.4372     2.2579     1.8241 H        1  UNCH  0.3600
  15 H8      -0.7369     1.2381     1.4124 H        1  UNCH  0.3600
@BOND
   1    1    2 2 
   2    1    4 am
   3    1    6 am
   4    2    3 1 
   5    3    8 1 
   6    3    9 1 
   7    4    5 1 
   8    4   10 1 
   9    5   11 1 
  10    5   12 1 
  11    6    7 1 
  12    6   13 1 
  13    7   14 1 
  14    7   15 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,2,3-TRIAMINOGUANIDINE (AT 168 DEG.K)
@MOLECULE
FASJIS
   39    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       0.6425     2.5491     8.9461 P        1  FASG  1.4843
   2 P2      -2.2869     3.9878     8.5526 P        1  FASG  1.5037
   3 S1       2.1081     3.8007     8.5873 S.3      1  FASG -0.6773
   4 O1       1.1139     1.1041     9.5138 O.3      1  FASG -0.3537
   5 O2      -2.1149     5.0672     7.5255 O.3      1  FASG -0.7000
   6 N1      -0.4520     2.1931     7.7057 N.3      1  FASG -0.5379
   7 N2      -1.9143     2.4610     7.9884 N.3      1  FASG -0.6279
   8 N3      -1.2724     4.2355     9.8558 N.3      1  FASG -0.6279
   9 N4      -0.3858     3.0699    10.2002 N.3      1  FASG -0.5379
  10 N5      -3.8036     3.8335     9.1728 N.3      1  FASG -0.8079
  11 C1       1.7312     0.0980     8.8296 C.2      1  FASG  0.0825
  12 C2       1.6539    -1.1639     9.4243 C.2      1  FASG -0.1500
  13 C3       2.2494    -2.2701     8.8172 C.2      1  FASG -0.1500
  14 C4       2.9323    -2.1155     7.6137 C.2      1  FASG -0.1500
  15 C5       3.0216    -0.8553     7.0248 C.2      1  FASG -0.1500
  16 C6       2.4240     0.2525     7.6335 C.2      1  FASG -0.1500
  17 C7      -0.1819     2.6468     6.3441 C.3      1  FASG  0.2700
  18 C8       0.1957     3.3140    11.5155 C.3      1  FASG  0.2700
  19 C9      -3.9949     3.1638    10.4542 C.3      1  FASG  0.2700
  20 C10     -4.6368     5.0315     9.1219 C.3      1  FASG  0.2700
  21 H1      -2.2294     1.7819     8.6753 H        1  FASG  0.3600
  22 H2       1.1236    -1.2901    10.3647 H        1  FASG  0.1500
  23 H3       2.1816    -3.2493     9.2837 H        1  FASG  0.1500
  24 H4       3.4000    -2.9735     7.1377 H        1  FASG  0.1500
  25 H5       3.5649    -0.7314     6.0910 H        1  FASG  0.1500
  26 H6       2.5389     1.2158     7.1517 H        1  FASG  0.1500
  27 H7      -0.6908     5.0442     9.6239 H        1  FASG  0.3600
  28 H8      -0.1945     3.7378     6.2625 H        1  FASG  0.0000
  29 H9      -0.9155     2.2381     5.6396 H        1  FASG  0.0000
  30 H10      0.7967     2.2935     6.0080 H        1  FASG  0.0000
  31 H11      0.8461     4.1948    11.5221 H        1  FASG  0.0000
  32 H12     -0.5894     3.4589    12.2661 H        1  FASG  0.0000
  33 H13      0.7866     2.4506    11.8371 H        1  FASG  0.0000
  34 H14     -3.4547     2.2125    10.4835 H        1  FASG  0.0000
  35 H15     -5.0512     2.9232    10.6189 H        1  FASG  0.0000
  36 H16     -3.6459     3.7789    11.2905 H        1  FASG  0.0000
  37 H17     -4.6661     5.4354     8.1046 H        1  FASG  0.0000
  38 H18     -4.2531     5.8107     9.7890 H        1  FASG  0.0000
  39 H19     -5.6746     4.8120     9.3966 H        1  FASG  0.0000
@BOND
   1    1    3 1 
   2    1    4 1 
   3    1    6 1 
   4    1    9 1 
   5    2    5 1 
   6    2    7 1 
   7    2    8 1 
   8    2   10 1 
   9    4   11 1 
  10    6    7 1 
  11    6   17 1 
  12    7   21 1 
  13    8    9 1 
  14    8   27 1 
  15    9   18 1 
  16   10   19 1 
  17   10   20 1 
  18   11   12 2 
  19   11   16 1 
  20   12   13 1 
  21   12   22 1 
  22   13   14 2 
  23   13   23 1 
  24   14   15 1 
  25   14   24 1 
  26   15   16 2 
  27   15   25 1 
  28   16   26 1 
  29   17   28 1 
  30   17   29 1 
  31   17   30 1 
  32   18   31 1 
  33   18   32 1 
  34   18   33 1 
  35   19   34 1 
  36   19   35 1 
  37   19   36 1 
  38   20   37 1 
  39   20   38 1 
  40   20   39 1 
@SUBSTRUCTURE
   1  FASG    1
@COMMENT
COMMENT 1,5-DIMETHYL-3-DIMETHYLAMINO-3-OXO-6-PHENOXY-1,2,4,5-TETRA-
@MOLECULE
FATLIV
   35    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -1.8004    -1.7399     9.7905 P        1  FASJ  1.4918
   2 O1      -1.1418    -2.1315    11.0846 O.3      1  FASJ -0.7000
   3 O2      -0.7659     1.0073    10.4502 O.2      1  FASJ -0.5700
   4 O3       0.7599     5.0187     7.6046 O.3      1  FASJ -0.3625
   5 N1      -0.8759    -0.6647     8.8871 N.3      1  FASJ -0.6860
   6 N2      -3.3191    -1.0947     9.8875 N.3      1  FASJ -0.5839
   7 N3      -1.9614    -2.9980     8.7136 N.3      1  FASJ -0.5839
   8 C1      -0.5032     0.5654     9.3393 C.2      1  FASJ  0.5438
   9 C2       0.2370     1.4180     8.3678 C.2      1  FASJ  0.0862
  10 C3       1.0504     0.8669     7.3692 C.2      1  FASJ -0.1500
  11 C4       1.7211     1.7064     6.4808 C.2      1  FASJ -0.1500
  12 C5       1.5865     3.0906     6.5958 C.2      1  FASJ -0.1500
  13 C6       0.7939     3.6515     7.6009 C.2      1  FASJ  0.0825
  14 C7       0.1213     2.8118     8.4886 C.2      1  FASJ -0.1500
  15 C8      -4.2218    -1.5835    10.9245 C.3      1  FASJ -0.0420
  16 C9      -3.6245    -0.2060    11.0052 C.3      1  FASJ -0.0420
  17 C10     -0.9533    -4.0535     8.7192 C.3      1  FASJ -0.0420
  18 C11     -2.3443    -4.3069     9.2346 C.3      1  FASJ -0.0420
  19 C12      0.0213     5.6403     8.6499 C.3      1  FASJ  0.2800
  20 H1      -0.8212    -0.8958     7.9117 H        1  FASJ  0.3700
  21 H2       1.1959    -0.2061     7.2858 H        1  FASJ  0.1500
  22 H3       2.3573     1.2879     5.7049 H        1  FASJ  0.1500
  23 H4       2.1137     3.7426     5.9025 H        1  FASJ  0.1500
  24 H5      -0.5034     3.2106     9.2824 H        1  FASJ  0.1500
  25 H6      -5.2619    -1.6745    10.6414 H        1  FASJ  0.1000
  26 H7      -3.8480    -2.3406    11.6028 H        1  FASJ  0.1000
  27 H8      -2.8413    -0.0264    11.7330 H        1  FASJ  0.1000
  28 H9      -4.2491     0.6457    10.7722 H        1  FASJ  0.1000
  29 H10     -0.1465    -3.9777     9.4389 H        1  FASJ  0.1000
  30 H11     -0.6856    -4.4623     7.7538 H        1  FASJ  0.1000
  31 H12     -2.4841    -4.4019    10.3047 H        1  FASJ  0.1000
  32 H13     -3.0256    -4.8787     8.6184 H        1  FASJ  0.1000
  33 H14      0.1184     6.7235     8.5288 H        1  FASJ  0.0000
  34 H15     -1.0429     5.3918     8.5814 H        1  FASJ  0.0000
  35 H16      0.4277     5.3773     9.6322 H        1  FASJ  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    3    8 2 
   6    4   13 1 
   7    4   19 1 
   8    5    8 am
   9    5   20 1 
  10    6   15 1 
  11    6   16 1 
  12    7   17 1 
  13    7   18 1 
  14    8    9 1 
  15    9   10 2 
  16    9   14 1 
  17   10   11 1 
  18   10   21 1 
  19   11   12 2 
  20   11   22 1 
  21   12   13 1 
  22   12   23 1 
  23   13   14 2 
  24   14   24 1 
  25   15   16 1 
  26   15   25 1 
  27   15   26 1 
  28   16   27 1 
  29   16   28 1 
  30   17   18 1 
  31   17   29 1 
  32   17   30 1 
  33   18   31 1 
  34   18   32 1 
  35   19   33 1 
  36   19   34 1 
  37   19   35 1 
@SUBSTRUCTURE
   1  FASJ    1
@COMMENT
COMMENT N-(M-METHOXYBENZOYL-N',N',N'',N'')-DIETHYLENE-TRIAMIDO-PHOS
@MOLECULE
FAXFUF10
   15    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O6       6.7532     1.6440     2.9665 O.2      1  FAXF -0.5700
   2 N1       6.4663     1.6440     5.2362 N.3      1  FAXF -0.6854
   3 N3       8.2142     1.6440     6.7655 N.2      1  FAXF -0.5994
   4 N8      10.8489     1.6440     4.5416 N.3      1  FAXF  0.2996
   5 N9      10.4287     1.6440     5.8284 N.2      1  FAXF -0.7068
   6 C2       6.9287     1.6440     6.4758 C.2      1  FAXF  0.5588
   7 C4       9.1100     1.6440     5.7180 C.2      1  FAXF  0.5838
   8 C5       8.6643     1.6440     4.3983 C.2      1  FAXF -0.0860
   9 C6       7.2794     1.6440     4.0617 C.2      1  FAXF  1.0370
  10 C7       9.8129     1.6440     3.6404 C.2      1  FAXF -0.3016
  11 H1       5.4648     1.6440     5.0784 H        1  FAXF  0.4500
  12 H2       6.2182     1.6440     7.2931 H        1  FAXF  0.1500
  13 H3       8.5931     1.6440     7.7060 H        1  FAXF  0.4500
  14 H7       9.9927     1.6440     2.5722 H        1  FAXF  0.1500
  15 H8      11.8505     1.6440     4.3527 H        1  FAXF  0.2700
@BOND
   1    1    9 2 
   2    2   11 1 
   3    2    9 am
   4    2    6 am
   5    3   13 1 
   6    3    7 am
   7    3    6 2 
   8    4   15 1 
   9    4   10 1 
  10    4    5 1 
  11    5    7 2 
  12    6   12 1 
  13    7    8 1 
  14    8   10 2 
  15    8    9 1 
  16   10   14 1 
@SUBSTRUCTURE
   1  FAXF    1
@COMMENT
COMMENT ALLOPURINOL HYDROCHLORIDE (ANTI-HYPERURICEMIA DRUG) PYRAZOL
@MOLECULE
FAXVAB
   22    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.9770     6.5910    -2.4777 S.3      1  FAXV  1.5760
   2 O1       4.0807     6.1929    -3.3175 O.3      1  FAXV -0.6500
   3 O2       2.8997     7.9200    -1.9195 O.3      1  FAXV -0.6500
   4 O3       1.3882     4.8371     0.4920 O.2      1  FAXV -0.5700
   5 N1       1.5830     6.3184    -3.3615 N.3      1  FAXV -0.7570
   6 N2       2.7566     5.4839    -1.2508 N.3      1  FAXV -0.7300
   7 C1       0.3742     6.3823    -2.6108 C.2      1  FAXV  0.1990
   8 C2      -0.7916     6.7898    -3.2667 C.2      1  FAXV -0.1500
   9 C3      -2.0158     6.7800    -2.5952 C.2      1  FAXV -0.1500
  10 C4      -2.0856     6.3331    -1.2776 C.2      1  FAXV -0.1500
  11 C5      -0.9321     5.8828    -0.6344 C.2      1  FAXV -0.1500
  12 C6       0.3011     5.8921    -1.3045 C.2      1  FAXV  0.0862
  13 C7       1.5004     5.3713    -0.6053 C.2      1  FAXV  0.7201
  14 C8       3.9879     5.1267    -0.5217 C.3      1  FAXV  0.3557
  15 H1       1.6035     6.8718    -4.2174 H        1  FAXV  0.4200
  16 H2      -0.7615     7.1217    -4.3014 H        1  FAXV  0.1500
  17 H3      -2.9179     7.1132    -3.1039 H        1  FAXV  0.1500
  18 H4      -3.0395     6.3218    -0.7545 H        1  FAXV  0.1500
  19 H5      -1.0000     5.5158     0.3886 H        1  FAXV  0.1500
  20 H6       4.2162     5.8888     0.2293 H        1  FAXV  0.0000
  21 H7       3.8582     4.1633    -0.0178 H        1  FAXV  0.0000
  22 H8       4.8425     5.0137    -1.1943 H        1  FAXV  0.0000
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    3 1 
   4    1    2 1 
   5    4   13 2 
   6    5   15 1 
   7    5    7 1 
   8    6   14 1 
   9    6   13 am
  10    7   12 1 
  11    7    8 2 
  12    8   16 1 
  13    8    9 1 
  14    9   17 1 
  15    9   10 2 
  16   10   18 1 
  17   10   11 1 
  18   11   19 1 
  19   11   12 2 
  20   12   13 1 
  21   14   22 1 
  22   14   21 1 
  23   14   20 1 
@SUBSTRUCTURE
   1  FAXV    1
@COMMENT
COMMENT 3-ISOPROPYL-1H-2,1,3-BENZOTHIADIAZIN-4(3H)-ONE 2,2-DIOXIDE
@MOLECULE
FAXVEF
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       4.8391     5.3111     8.1200 N.2      1  FAXV -0.2100
   2 C2       4.7012     4.6073     9.2693 C.2      1  FAXV  0.2110
   3 C3       3.4724     4.5369     9.9146 C.2      1  FAXV -0.1500
   4 C4       2.3803     5.2027     9.3744 C.2      1  FAXV -0.1500
   5 C5       2.5373     5.9284     8.2012 C.2      1  FAXV -0.1500
   6 C6       3.7840     5.9727     7.5879 C.2      1  FAXV  0.2110
   7 C7       6.1661     5.3847     7.4610 C.3      1  FAXV  0.4880
   8 C8       6.4663     4.0998     6.6942 C.3      1  FAXV  0.0000
   9 C9       5.5524     3.8947     5.4851 C.3      1  FAXV  0.0000
  10 C10      5.9522     2.6609     4.6904 C.3      1  FAXV  0.0000
  11 H2       5.5809     4.1041     9.6607 H        1  FAXV  0.1500
  12 H3       3.3664     3.9670    10.8353 H        1  FAXV  0.1500
  13 H4       1.4100     5.1580     9.8677 H        1  FAXV  0.1500
  14 H5       1.6916     6.4576     7.7668 H        1  FAXV  0.1500
  15 H6       3.9457     6.5288     6.6688 H        1  FAXV  0.1500
  16 H71      6.9054     5.5475     8.2540 H        1  FAXV  0.0000
  17 H72      6.1852     6.2618     6.8052 H        1  FAXV  0.0000
  18 H81      6.3889     3.2332     7.3613 H        1  FAXV  0.0000
  19 H82      7.5073     4.1433     6.3509 H        1  FAXV  0.0000
  20 H91      5.5959     4.7729     4.8307 H        1  FAXV  0.0000
  21 H92      4.5130     3.7799     5.8105 H        1  FAXV  0.0000
  22 H101     5.2850     2.5300     3.8328 H        1  FAXV  0.0000
  23 H102     6.9759     2.7514     4.3133 H        1  FAXV  0.0000
  24 H103     5.8917     1.7597     5.3089 H        1  FAXV  0.0000
@BOND
   1    1    7 1 
   2    1    6 2 
   3    1    2 1 
   4    2   11 1 
   5    2    3 2 
   6    3   12 1 
   7    3    4 1 
   8    4   13 1 
   9    4    5 2 
  10    5   14 1 
  11    5    6 1 
  12    6   15 1 
  13    7   17 1 
  14    7   16 1 
  15    7    8 1 
  16    8   19 1 
  17    8   18 1 
  18    8    9 1 
  19    9   21 1 
  20    9   20 1 
  21    9   10 1 
  22   10   24 1 
  23   10   23 1 
  24   10   22 1 
@SUBSTRUCTURE
   1  FAXV    1
@COMMENT
COMMENT N-N-BUTYLPYRIDINIUM CHLORIDE
@MOLECULE
FAXVIJ
   26    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.8032     3.2932     4.3071 C.2      1  FAXV -0.1810
   2 C2       2.3093     2.1545     3.7916 C.2      1  FAXV -0.1500
   3 C3       1.1880     1.5082     4.4482 C.2      1  FAXV -0.1500
   4 C4       0.6280     2.0337     5.5531 C.2      1  FAXV -0.1050
   5 C41      1.1377     3.2458     6.0996 C.2      1  FAXV  0.1415
   6 N5       0.7329     3.9468     7.1340 N.2      1  FAXV -0.5653
   7 C51      1.5771     5.0185     7.1971 C.2      1  FAXV  0.2272
   8 C6       1.5589     6.0790     8.1198 C.2      1  FAXV -0.1500
   9 C7       2.5171     7.1032     8.0350 C.2      1  FAXV -0.1435
  10 C71      2.4795     8.2585     9.0067 C.3      1  FAXV  1.1635
  11 F1       1.9770     7.9187    10.2244 F        1  FAXV -0.3400
  12 F2       3.7127     8.7843     9.2450 F        1  FAXV -0.3400
  13 F3       1.7137     9.2861     8.5524 F        1  FAXV -0.3400
  14 C8       3.4827     7.0528     7.0203 C.2      1  FAXV -0.1500
  15 C9       3.5157     5.9889     6.0965 C.2      1  FAXV  0.1330
  16 N9       4.5840     6.0081     5.1176 N.2      1  FAXV  0.9070
  17 O91      4.6373     6.9858     4.3620 O.3      1  FAXV -0.5200
  18 O92      5.3654     5.0496     5.1204 O.2      1  FAXV -0.5200
  19 C91      2.5425     4.9786     6.1890 C.2      1  FAXV -0.1516
  20 N10      2.2333     3.8369     5.4635 N.3      1  FAXV  0.3342
  21 H1       3.6342     3.8028     3.8412 H        1  FAXV  0.1500
  22 H2       2.7254     1.7034     2.8964 H        1  FAXV  0.1500
  23 H3       0.8094     0.5848     4.0197 H        1  FAXV  0.1500
  24 H4      -0.2124     1.5571     6.0454 H        1  FAXV  0.1500
  25 H6       0.7927     6.0898     8.8924 H        1  FAXV  0.1500
  26 H8       4.2266     7.8496     6.9515 H        1  FAXV  0.1500
@BOND
   1    1   21 1 
   2    1   20 1 
   3    1    2 2 
   4    2   22 1 
   5    2    3 1 
   6    3   23 1 
   7    3    4 2 
   8    4   24 1 
   9    4    5 1 
  10    5   20 am
  11    5    6 2 
  12    6    7 1 
  13    7   19 2 
  14    7    8 1 
  15    8   25 1 
  16    8    9 2 
  17    9   14 1 
  18    9   10 1 
  19   10   13 1 
  20   10   12 1 
  21   10   11 1 
  22   14   26 1 
  23   14   15 2 
  24   15   19 1 
  25   15   16 1 
  26   16   18 2 
  27   16   17 1 
  28   19   20 1 
@SUBSTRUCTURE
   1  FAXV    1
@COMMENT
COMMENT 9-NITRO-7-TRIFLUOROMETHYLPYRIDO(1,2-A)BENZIMIDAZOLE (AT 123
@MOLECULE
FAZBAJ
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.8179    10.7797     1.4769 S.3      1  FAZB -0.3310
   2 O1       0.5692     8.6464     3.0858 O.3      1  FAZB -0.8500
   3 C1       0.3748     9.8957     3.0041 C.2      1  FAZB -0.0490
   4 C2      -0.1561    10.6940     3.9810 C.2      1  FAZB  0.1300
   5 C3      -0.3625    12.1034     3.8564 C.1      1  FAZB  0.4921
   6 C4      -0.5538    10.1397     5.2421 C.1      1  FAZB  0.4921
   7 N3      -0.5541    13.2512     3.8141 N.1      1  FAZB -0.5571
   8 N4      -0.9074     9.7925     6.2963 N.1      1  FAZB -0.5571
   9 C5       1.4685     9.4448     0.4433 C.3      1  FAZB  0.2300
  10 H1       2.3486     8.9841     0.9009 H        1  FAZB  0.0000
  11 H2       0.7048     8.6859     0.2514 H        1  FAZB  0.0000
  12 H3       1.7727     9.8655    -0.5195 H        1  FAZB  0.0000
@BOND
   1    1    3 1 
   2    1    9 1 
   3    2    3 1 
   4    3    4 2 
   5    4    5 1 
   6    4    6 1 
   7    5    7 3 
   8    6    8 3 
   9    9   10 1 
  10    9   11 1 
  11    9   12 1 
@SUBSTRUCTURE
   1  FAZB    1
@COMMENT
COMMENT POTASSIUM 1,1-DICYANO-3-THIA-BUT-1-EN-2-OLATE
@MOLECULE
FAZKUM
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      5.3681     0.2721     3.2548 CL       1  UNCH -0.1400
   2 CL2      5.2602     0.0678    -1.2213 CL       1  UNCH -0.3701
   3 CL3      6.7938     2.8342    -0.1351 CL       1  UNCH -0.3701
   4 CL4      3.7611     2.0841     0.9086 CL       1  UNCH -0.3701
   5 SI1      5.5554     1.3045     0.3608 SI       1  UNCH  1.3393
   6 C1       6.3370     0.3246     1.7529 C.2      1  UNCH -0.0890
   7 C1B      7.5380    -0.3246     1.7108 C.2      1  UNCH -0.0890
   8 CL1B     8.5069    -0.2721     0.2089 CL       1  UNCH -0.1400
   9 SI1B     8.3196    -1.3045     3.1029 SI       1  UNCH  1.3393
  10 CL2B     8.6148    -0.0678     4.6850 CL       1  UNCH -0.3701
  11 CL3B     7.0812    -2.8342     3.5988 CL       1  UNCH -0.3701
  12 CL4B    10.1139    -2.0841     2.5551 CL       1  UNCH -0.3701
@BOND
   1    1    6 1 
   2    2    5 1 
   3    3    5 1 
   4    4    5 1 
   5    5    6 1 
   6    6    7 2 
   7    7    8 1 
   8    7    9 1 
   9    9   10 1 
  10    9   11 1 
  11    9   12 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRANS-1,2-DICHLORO-1,2-BIS(TRICHLOROSILYL)-ETHENE (AT -40 D
@MOLECULE
FBATNB
   32    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       3.2215     1.3527     1.6488 C.2      1  FBAT  0.1000
   2 C2       4.9208     1.7541    -1.0093 C.3      1  FBAT  0.0000
   3 C3       4.1922     0.5252     2.2571 C.2      1  FBAT  0.1330
   4 C4       3.8797    -0.6462     2.9825 C.2      1  FBAT -0.1500
   5 C5       2.5452    -1.0131     3.1483 C.2      1  FBAT  0.1330
   6 C6       1.5340    -0.2123     2.6236 C.2      1  FBAT -0.1500
   7 C7       1.8866     0.9506     1.9084 C.2      1  FBAT  0.1330
   8 C8       3.6619     2.5134    -0.5784 C.3      1  FBAT  0.3691
   9 C9       2.4510     1.9236    -1.3163 C.3      1  FBAT  0.0000
  10 C10      3.8004     3.9877    -1.0127 C.3      1  FBAT  0.0000
  11 F1       4.6520     3.0953     1.4545 F        1  FBAT -0.0530
  12 H1       4.6826    -1.2451     3.4152 H        1  FBAT  0.1500
  13 H2       5.8159     2.1430    -0.5132 H        1  FBAT  0.0000
  14 H3       5.0849     1.8456    -2.0895 H        1  FBAT  0.0000
  15 H4       0.4832    -0.4624     2.7744 H        1  FBAT  0.1500
  16 H5       1.5389     2.4898    -1.1026 H        1  FBAT  0.0000
  17 H6       2.5996     1.9542    -2.4023 H        1  FBAT  0.0000
  18 H7       2.2789     0.8767    -1.0452 H        1  FBAT  0.0000
  19 H8       4.6806     4.4582    -0.5598 H        1  FBAT  0.0000
  20 H9       2.9249     4.5724    -0.7066 H        1  FBAT  0.0000
  21 H10      3.9009     4.0761    -2.1004 H        1  FBAT  0.0000
  22 H11      4.8366     0.6852    -0.7895 H        1  FBAT  0.0000
  23 N1       3.4633     2.5102     0.8981 N.3      1  FBAT -0.4161
  24 N2       5.6089     0.8285     2.2125 N.2      1  FBAT  0.9070
  25 N3       2.2053    -2.2277     3.9006 N.2      1  FBAT  0.9070
  26 N4       0.7710     1.7883     1.4929 N.2      1  FBAT  0.9070
  27 O1       6.2725     0.2500     1.3439 O.3      1  FBAT -0.5200
  28 O2       6.0536     1.5556     3.1082 O.2      1  FBAT -0.5200
  29 O3       3.1416    -2.9230     4.3137 O.3      1  FBAT -0.5200
  30 O4       1.0054    -2.4771     4.0691 O.2      1  FBAT -0.5200
  31 O5      -0.0655     1.2610     0.7477 O.3      1  FBAT -0.5200
  32 O6       0.7141     2.9350     1.9502 O.2      1  FBAT -0.5200
@BOND
   1    1   23 1 
   2    1    7 2 
   3    1    3 1 
   4    2   22 1 
   5    2   14 1 
   6    2   13 1 
   7    2    8 1 
   8    3   24 1 
   9    3    4 2 
  10    4   12 1 
  11    4    5 1 
  12    5   25 1 
  13    5    6 2 
  14    6   15 1 
  15    6    7 1 
  16    7   26 1 
  17    8   23 1 
  18    8   10 1 
  19    8    9 1 
  20    9   18 1 
  21    9   17 1 
  22    9   16 1 
  23   10   21 1 
  24   10   20 1 
  25   10   19 1 
  26   11   23 1 
  27   24   28 2 
  28   24   27 1 
  29   25   30 2 
  30   25   29 1 
  31   26   32 2 
  32   26   31 1 
@SUBSTRUCTURE
   1  FBAT    1
@COMMENT
COMMENT 1-(N-FLUORO-N-T-BUTYL)AMINO-2,4,6-TRINITROBENZENE
@MOLECULE
FECXEQ
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       4.8289     2.9791     4.2466 C.2      1  UNCH  0.3900
   2 C2       3.3497     2.8789     4.4137 C.2      1  UNCH  0.5556
   3 C3       2.7895     1.5119     4.6520 C.2      1  UNCH  0.0144
   4 C4       3.3529     0.7588     5.7589 C.2      1  UNCH -0.1500
   5 C5       4.4360     1.0991     6.4707 C.2      1  UNCH -0.0500
   6 C6       1.7527     1.0941     3.8800 C.2      1  UNCH -0.2764
   7 C7       1.1958     1.8918     2.7171 C.3      1  UNCH  0.1382
   8 C8       1.0180    -0.2176     4.0432 C.3      1  UNCH  0.1382
   9 C9       6.4016     2.3033     7.3407 C.3      1  UNCH  0.3691
  10 N1       5.3413     2.1418     6.3326 N.3      1  UNCH -0.4271
  11 N2       5.7273     2.6465     5.1183 N.2      1  UNCH -0.4920
  12 O1       2.6804     3.8957     4.2808 O.2      1  UNCH -0.5700
  13 H1       5.1412     3.3923     3.2755 H        1  UNCH  0.0600
  14 H4       2.8277    -0.1303     6.0894 H        1  UNCH  0.1500
  15 H5       4.6782     0.4766     7.3316 H        1  UNCH  0.1500
  16 H71      1.8994     2.6239     2.3128 H        1  UNCH  0.0000
  17 H72      0.2798     2.4085     3.0204 H        1  UNCH  0.0000
  18 H73      0.9510     1.2260     1.8815 H        1  UNCH  0.0000
  19 H81      1.3611    -0.8328     4.8755 H        1  UNCH  0.0000
  20 H82      1.1253    -0.8219     3.1357 H        1  UNCH  0.0000
  21 H83     -0.0488    -0.0271     4.2043 H        1  UNCH  0.0000
  22 H91      5.9926     2.2094     8.3527 H        1  UNCH  0.0000
  23 H92      6.8601     3.2955     7.2630 H        1  UNCH  0.0000
  24 H93      7.1800     1.5454     7.2015 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   11 2 
   3    1   13 1 
   4    2    3 1 
   5    2   12 2 
   6    3    4 1 
   7    3    6 2 
   8    4    5 2 
   9    4   14 1 
  10    5   10 1 
  11    5   15 1 
  12    6    7 1 
  13    6    8 1 
  14    7   16 1 
  15    7   17 1 
  16    7   18 1 
  17    8   19 1 
  18    8   20 1 
  19    8   21 1 
  20    9   10 1 
  21    9   22 1 
  22    9   23 1 
  23    9   24 1 
  24   10   11 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4,5-DIHYDRO-5-ISOPROPYLIDENE-1-METHYL-1H-1,2-DIAZEPIN-4-ONE
@MOLECULE
FEGSEP
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -0.6778     1.1572     7.7803 P        1  UNCH  1.2424
   2 O1       0.8565     1.0196     7.3344 O.3      1  UNCH -0.7712
   3 O2      -1.3885     0.4641     6.5190 O.3      1  UNCH -0.7712
   4 O3      -1.1233     2.5660     7.9788 O.3      1  UNCH -0.7000
   5 O4      -4.0773     0.6985    10.4562 O.2      1  UNCH -0.5700
   6 N1      -2.3158    -0.2762     9.3364 N.3      1  UNCH -0.7301
   7 C1      -0.9130     0.0127     9.1530 C.3      1  UNCH  0.3001
   8 C2      -0.5140     0.5767    10.5059 C.3      1  UNCH  0.0000
   9 C3      -1.7732     1.2971    10.9875 C.3      1  UNCH  0.0610
  10 C4      -2.8813     0.5653    10.2730 C.2      1  UNCH  0.5690
  11 H1       1.2606     0.1392     7.4410 H        1  UNCH  0.5000
  12 H2      -1.4370     1.0897     5.7685 H        1  UNCH  0.5000
  13 H3      -0.3965    -0.9268     8.9350 H        1  UNCH  0.0000
  14 H4      -2.9161    -0.6526     8.6095 H        1  UNCH  0.3700
  15 H5       0.3545     1.2395    10.4595 H        1  UNCH  0.0000
  16 H6      -0.2834    -0.2423    11.1987 H        1  UNCH  0.0000
  17 H7      -1.7808     2.3462    10.6789 H        1  UNCH  0.0000
  18 H8      -1.8908     1.2218    12.0712 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    7 1 
   5    2   11 1 
   6    3   12 1 
   7    5   10 2 
   8    6    7 1 
   9    6   10 am
  10    6   14 1 
  11    7    8 1 
  12    7   13 1 
  13    8    9 1 
  14    8   15 1 
  15    8   16 1 
  16    9   10 1 
  17    9   17 1 
  18    9   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-OXO-2-PYRROLIDINYL-PHOSPHONIC ACID
@MOLECULE
FEHDAX
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.6760     2.6762     0.8913 C.2      1  UNCH -0.0800
   2 C2       0.1919     3.4858     1.9428 C.3      1  UNCH -0.0600
   3 C3       1.6972     3.0280     1.7919 C.3      1  UNCH -0.1600
   4 C4       0.3926     2.0279    -0.2173 C.2      1  UNCH -0.3000
   5 C5      -0.6235     2.8634     3.0037 C.2      1  UNCH  0.6300
   6 O1      -0.2448     2.8231     4.1656 O.2      1  UNCH -0.5700
   7 N1      -1.8306     2.3699     2.6100 N.3      1  UNCH -0.8000
   8 H1      -0.0244     4.5234     1.7240 H        1  UNCH  0.1000
   9 H2       2.0638     2.2595     2.4595 H        1  UNCH  0.1000
  10 H3       2.4176     3.7661     1.4689 H        1  UNCH  0.1000
  11 H4      -0.6117     2.0134    -0.6241 H        1  UNCH  0.1500
  12 H5       1.1658     1.4921    -0.7581 H        1  UNCH  0.1500
  13 H6      -2.0780     2.2895     1.6349 H        1  UNCH  0.3700
  14 H7      -2.3713     1.8631     3.2972 H        1  UNCH  0.3700
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 2 
   4    2    3 1 
   5    2    5 1 
   6    2    8 1 
   7    3    9 1 
   8    3   10 1 
   9    4   11 1 
  10    4   12 1 
  11    5    6 2 
  12    5    7 am
  13    7   13 1 
  14    7   14 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT METHYLENECYCLOPROPANE-2-CARBOXAMIDE
@MOLECULE
FEJJEJ
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.9647     5.8810     0.4171 O.2      1  UNCH -0.5700
   2 C1       0.7759     5.4481    -0.6979 C.2      1  UNCH  0.7010
   3 C2       1.1305     4.2360    -1.4336 C.2      1  UNCH -0.1750
   4 C3       0.0653     4.6405    -2.4446 C.3      1  UNCH  0.3630
   5 N1       0.0453     5.9224    -1.7367 N.3      1  UNCH -0.6550
   6 C4       1.8721     3.2087    -1.2183 C.1      1  UNCH -0.0990
   7 C5       2.6220     2.1735    -0.9951 C.2      1  UNCH -0.2350
   8 C6      -1.2591     3.8766    -2.3668 C.3      1  UNCH  0.1435
   9 C7      -2.3364     4.5922    -3.1478 C.2      1  UNCH -0.1435
  10 C8      -2.3566     4.5382    -4.5484 C.2      1  UNCH -0.1500
  11 C9      -3.3424     5.2152    -5.2678 C.2      1  UNCH -0.1500
  12 C10     -4.3167     5.9507    -4.5958 C.2      1  UNCH -0.1500
  13 C11     -4.3079     6.0085    -3.2037 C.2      1  UNCH -0.1500
  14 C12     -3.3231     5.3327    -2.4817 C.2      1  UNCH -0.1500
  15 H1      -0.7502     6.5012    -1.5110 H        1  UNCH  0.3700
  16 H2       0.4332     4.7590    -3.4718 H        1  UNCH  0.0000
  17 H3       2.9196     1.5171    -1.8045 H        1  UNCH  0.1500
  18 H4       2.9827     1.9610     0.0053 H        1  UNCH  0.1500
  19 H5      -1.5835     3.7406    -1.3266 H        1  UNCH  0.0000
  20 H6      -1.1345     2.8669    -2.7785 H        1  UNCH  0.0000
  21 H7      -1.6057     3.9673    -5.0902 H        1  UNCH  0.1500
  22 H8      -3.3514     5.1681    -6.3538 H        1  UNCH  0.1500
  23 H9      -5.0847     6.4764    -5.1572 H        1  UNCH  0.1500
  24 H10     -5.0711     6.5785    -2.6798 H        1  UNCH  0.1500
  25 H11     -3.3369     5.3849    -1.3950 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2    5 am
   4    3    4 1 
   5    3    6 2 
   6    4    5 1 
   7    4    8 1 
   8    4   16 1 
   9    5   15 1 
  10    6    7 2 
  11    7   17 1 
  12    7   18 1 
  13    8    9 1 
  14    8   19 1 
  15    8   20 1 
  16    9   10 2 
  17    9   14 1 
  18   10   11 1 
  19   10   21 1 
  20   11   12 2 
  21   11   22 1 
  22   12   13 1 
  23   12   23 1 
  24   13   14 2 
  25   13   24 1 
  26   14   25 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4-BENZYL-3-VINYLIDENE-AZETIDIN-2-ONE
@MOLECULE
FEJKIO
   38    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0324     0.7694     8.3422 N.3      1  CHGB -0.9590
   2 C1      -0.3043     1.2439     9.7525 C.3      1  CHGB  0.5030
   3 C2      -1.0858     1.0713     7.3484 C.3      1  CHGB  0.5030
   4 C3       1.3602     1.3361     7.8453 C.3      1  CHGB  0.5980
   5 C4       2.5450     0.8759     8.6298 C.3      1  CHGB -0.1950
   6 C5       3.0877     1.6768     9.7889 C.3      1  CHGB -0.2000
   7 C6       3.8540     1.6127     8.4975 C.3      1  CHGB -0.2000
   8 H1       0.1835    -0.2506     8.3655 H        1  CHGB  0.4500
   9 H2       0.4894     0.8973    10.4194 H        1  CHGB  0.0000
  10 H3      -0.3239     2.3388     9.7284 H        1  CHGB  0.0000
  11 H4      -0.8028     0.6200     6.3922 H        1  CHGB  0.0000
  12 H5      -1.1351     2.1609     7.2436 H        1  CHGB  0.0000
  13 H6       1.2602     2.4279     7.8446 H        1  CHGB  0.0000
  14 H7       1.4693     0.9963     6.8093 H        1  CHGB  0.0000
  15 H8       2.6225    -0.2063     8.6700 H        1  CHGB  0.1000
  16 H9       3.5113     1.1459    10.6372 H        1  CHGB  0.1000
  17 H10      2.6552     2.6367    10.0495 H        1  CHGB  0.1000
  18 H11      4.7745     1.0346     8.4862 H        1  CHGB  0.1000
  19 H12      3.9103     2.5151     7.8968 H        1  CHGB  0.1000
  20 C2B     -1.6648     0.6800    10.2314 C.3      1  CHGB  0.5030
  21 C1B     -2.4462     0.5075     7.8273 C.3      1  CHGB  0.5030
  22 N1B     -2.7829     0.9820     9.2376 N.3      1  CHGB -0.9590
  23 H4B     -1.9478     1.1314    11.1876 H        1  CHGB  0.0000
  24 H5B     -1.6154    -0.4095    10.3362 H        1  CHGB  0.0000
  25 H2B     -3.2399     0.8541     7.1604 H        1  CHGB  0.0000
  26 H3B     -2.4266    -0.5874     7.8514 H        1  CHGB  0.0000
  27 C3B     -4.1107     0.4153     9.7345 C.3      1  CHGB  0.5980
  28 H1B     -2.9340     2.0020     9.2144 H        1  CHGB  0.4500
  29 C4B     -5.2955     0.8755     8.9500 C.3      1  CHGB -0.1950
  30 H6B     -4.0107    -0.6765     9.7352 H        1  CHGB  0.0000
  31 H7B     -4.2199     0.7551    10.7705 H        1  CHGB  0.0000
  32 C5B     -5.8383     0.0746     7.7909 C.3      1  CHGB -0.2000
  33 C6B     -6.6045     0.1387     9.0823 C.3      1  CHGB -0.2000
  34 H8B     -5.3730     1.9577     8.9098 H        1  CHGB  0.1000
  35 H9B     -6.2618     0.6054     6.9426 H        1  CHGB  0.1000
  36 H10B    -5.4057    -0.8853     7.5303 H        1  CHGB  0.1000
  37 H11B    -7.5250     0.7168     9.0936 H        1  CHGB  0.1000
  38 H12B    -6.6609    -0.7637     9.6830 H        1  CHGB  0.1000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    8 1 
   5    2    9 1 
   6    2   10 1 
   7    2   20 1 
   8    3   11 1 
   9    3   12 1 
  10    3   21 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5    7 1 
  16    5   15 1 
  17    6    7 1 
  18    6   16 1 
  19    6   17 1 
  20    7   18 1 
  21    7   19 1 
  22   20   22 1 
  23   20   23 1 
  24   20   24 1 
  25   21   22 1 
  26   21   25 1 
  27   21   26 1 
  28   22   27 1 
  29   22   28 1 
  30   27   29 1 
  31   27   30 1 
  32   27   31 1 
  33   29   32 1 
  34   29   33 1 
  35   29   34 1 
  36   32   33 1 
  37   32   35 1 
  38   32   36 1 
  39   33   37 1 
  40   33   38 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT 1,4-BIS(CYCLOPROPYLMETHYL)PIPERAZINE DIHYDROCHLORIDE (INOTR
@MOLECULE
FELYIE
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.2716     1.8212     2.5900 S.2      1  UNCH -0.3800
   2 O1       5.9487     1.2800     1.2276 O.3      1  UNCH -0.2800
   3 O2       2.5553     1.0620    -2.0254 O.3      1  UNCH -0.6800
   4 N1       3.5092     0.4159     0.6220 N.3      1  UNCH -0.7301
   5 C1       3.5774     1.2814     1.6954 C.2      1  UNCH  0.5250
   6 C2       4.9180     1.7295     2.0230 C.2      1  UNCH  0.0550
   7 C3       5.4472     2.5555     3.0026 C.2      1  UNCH -0.1500
   8 C4       6.8471     2.6078     2.7954 C.2      1  UNCH -0.1500
   9 C5       7.1003     1.8149     1.7040 C.2      1  UNCH -0.0100
  10 C6       2.3163    -0.1906     0.0349 C.3      1  UNCH  0.3001
  11 C7       1.6421     0.7334    -0.9794 C.3      1  UNCH  0.2800
  12 H1       4.8886     3.0621     3.7785 H        1  UNCH  0.1500
  13 H2       7.5792     3.1560     3.3718 H        1  UNCH  0.1500
  14 H3       8.0001     1.5426     1.1696 H        1  UNCH  0.1500
  15 H4       4.4013     0.1782     0.1953 H        1  UNCH  0.3700
  16 H5       3.2885     1.5422    -1.6001 H        1  UNCH  0.4000
  17 H6       1.6153    -0.4737     0.8253 H        1  UNCH  0.0000
  18 H7       2.6596    -1.1020    -0.4662 H        1  UNCH  0.0000
  19 H8       1.2988     1.6656    -0.5213 H        1  UNCH  0.0000
  20 H9       0.7791     0.2336    -1.4292 H        1  UNCH  0.0000
@BOND
   1    1    5 2 
   2    2    6 1 
   3    2    9 1 
   4    3   11 1 
   5    3   16 1 
   6    4    5 1 
   7    4   10 1 
   8    4   15 1 
   9    5    6 1 
  10    6    7 2 
  11    7    8 1 
  12    7   12 1 
  13    8    9 2 
  14    8   13 1 
  15    9   14 1 
  16   10   11 1 
  17   10   17 1 
  18   10   18 1 
  19   11   19 1 
  20   11   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-(2-HYDROXYETHYL)-2-THIOFURAMIDE
@MOLECULE
FELYUQ
   25    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       6.7197     3.6128     2.7664 C.2      1  FELY  0.1170
   2 C2       5.8908     2.6922     3.4209 C.2      1  FELY -0.1500
   3 C3       4.4918     2.7927     3.3581 C.2      1  FELY -0.1500
   4 C4       3.8900     3.8233     2.6338 C.2      1  FELY  0.0862
   5 C5       4.7036     4.7487     1.9745 C.2      1  FELY -0.1500
   6 C6       6.0989     4.6435     2.0416 C.2      1  FELY -0.1500
   7 C7       2.4082     3.9742     2.5343 C.2      1  FELY  0.4228
   8 O1       1.9301     4.8629     1.8322 O.2      1  FELY -0.5700
   9 C8       1.5245     3.0239     3.2991 C.3      1  FELY  0.0610
  10 N1       8.1392     3.5274     2.8062 N.3      1  FELY -0.1415
  11 O2       8.8250     4.5325     2.0812 O.3      1  FELY -0.4355
  12 C9       8.9251     2.6838     3.5832 C.2      1  FELY  0.5690
  13 O3       8.5161     1.7743     4.3051 O.2      1  FELY -0.5700
  14 C10     10.4126     2.9389     3.4868 C.3      1  FELY  0.0610
  15 H1       6.3006     1.8654     3.9943 H        1  FELY  0.1500
  16 H2       3.9042     2.0465     3.8856 H        1  FELY  0.1500
  17 H3       4.2586     5.5646     1.4068 H        1  FELY  0.1500
  18 H4       6.6867     5.3990     1.5255 H        1  FELY  0.1500
  19 H5       1.7463     3.0752     4.3682 H        1  FELY  0.0000
  20 H6       0.4786     3.3142     3.1584 H        1  FELY  0.0000
  21 H7       1.6496     2.0056     2.9221 H        1  FELY  0.0000
  22 H8       8.8596     4.1278     1.1945 H        1  FELY  0.4000
  23 H9      10.7526     2.8084     2.4558 H        1  FELY  0.0000
  24 H10     10.6465     3.9463     3.8417 H        1  FELY  0.0000
  25 H11     10.9464     2.2210     4.1171 H        1  FELY  0.0000
@BOND
   1    1   10 1 
   2    1    6 2 
   3    1    2 1 
   4    2   15 1 
   5    2    3 2 
   6    3   16 1 
   7    3    4 1 
   8    4    7 1 
   9    4    5 2 
  10    5   17 1 
  11    5    6 1 
  12    6   18 1 
  13    7    9 1 
  14    7    8 2 
  15    9   21 1 
  16    9   20 1 
  17    9   19 1 
  18   10   12 am
  19   10   11 1 
  20   11   22 1 
  21   12   14 1 
  22   12   13 2 
  23   14   25 1 
  24   14   24 1 
  25   14   23 1 
@SUBSTRUCTURE
   1  FELY    1
@COMMENT
COMMENT N-(4-ACETYLPHENYL)ACETOHYDROXAMIC ACID (AT 138 DEG.K, THERA
@MOLECULE
FEMGEJ
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       5.5549     2.6346     4.2753 O.2      1  FEMG -0.9000
   2 O2       6.8598     1.5739     5.7802 O.3      1  FEMG -0.9000
   3 C1       4.1703     0.7944     6.9392 C.3      1  FEMG -0.0600
   4 C2       3.9052    -0.5377     7.4930 C.2      1  FEMG -0.1900
   5 C3       2.7924    -1.0586     8.0338 C.2      1  FEMG -0.2882
   6 C4       1.4281    -0.4701     8.2626 C.3      1  FEMG  0.1382
   7 C5       1.1252     0.9718     7.8530 C.3      1  FEMG  0.0000
   8 C6       0.8762     1.1827     6.3546 C.3      1  FEMG  0.0000
   9 C7       2.0331     0.8003     5.4341 C.3      1  FEMG  0.0950
  10 C8       3.3111     1.4295     5.8808 C.3      1  FEMG -0.1950
  11 C9       4.6497     0.8383     5.4901 C.3      1  FEMG -0.2470
  12 C10      5.7627     1.7481     5.1623 C.2      1  FEMG  0.9470
  13 H4       4.6717     1.4649     7.6333 H        1  FEMG  0.1000
  14 H5       4.7768    -1.1931     7.4550 H        1  FEMG  0.1500
  15 H6       2.8737    -2.0909     8.3746 H        1  FEMG  0.1500
  16 H7       1.2427    -0.5444     9.3426 H        1  FEMG  0.0000
  17 H8       0.6929    -1.1320     7.7873 H        1  FEMG  0.0000
  18 H9       0.2070     1.2772     8.3727 H        1  FEMG  0.0000
  19 H10      1.9032     1.6505     8.2203 H        1  FEMG  0.0000
  20 H11      0.6408     2.2441     6.2022 H        1  FEMG  0.0000
  21 H12     -0.0170     0.6236     6.0501 H        1  FEMG  0.0000
  22 H13      2.1157    -0.2901     5.3633 H        1  FEMG  0.0000
  23 H14      1.8056     1.1483     4.4191 H        1  FEMG  0.0000
  24 H15      3.2460     2.5144     5.8684 H        1  FEMG  0.1000
  25 H16      4.6228    -0.0869     4.9259 H        1  FEMG  0.1000
@BOND
   1    1   12 2 
   2    2   12 1 
   3    3    4 1 
   4    3   10 1 
   5    3   11 1 
   6    3   13 1 
   7    4    5 2 
   8    4   14 1 
   9    5    6 1 
  10    5   15 1 
  11    6    7 1 
  12    6   16 1 
  13    6   17 1 
  14    7    8 1 
  15    7   18 1 
  16    7   19 1 
  17    8    9 1 
  18    8   20 1 
  19    8   21 1 
  20    9   10 1 
  21    9   22 1 
  22    9   23 1 
  23   10   11 1 
  24   10   24 1 
  25   11   12 1 
  26   11   25 1 
@SUBSTRUCTURE
   1  FEMG    1
@COMMENT
COMMENT (+)-(R)-ALPHA-METHYLBENZYLAMMONIUM (+)-(1R,8S,9R)-BICYCLO(6
@MOLECULE
FENCOQ
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       1.6215     6.9878     4.2337 O.3      1  FENC -0.1171
   2 O2       1.6215     7.6778     2.0555 O.3      1  FENC -0.6330
   3 O3       1.6215     1.2104     3.8906 O.3      1  FENC -0.3370
   4 N1       1.6215     6.6985     2.8334 N.2      1  FENC  0.9530
   5 N2       1.6215     5.7778     4.9151 N.2      1  FENC -0.4097
   6 N3       1.6215     2.5255     3.4082 N.2      1  FENC -0.5130
   7 C1       1.6215     5.3735     2.6879 C.2      1  FENC -0.2630
   8 C2       1.6215     4.8076     3.9893 C.2      1  FENC  0.2028
   9 C3       1.6215     4.7702     1.3478 C.3      1  FENC  0.1810
  10 C4       1.6215     3.3948     4.3800 C.2      1  FENC  0.4750
  11 C5       1.6215     2.9969     5.8406 C.3      1  FENC  0.0610
  12 H1       1.6215     0.6800     3.0711 H        1  FENC  0.4000
  13 H2       1.6215     5.5197     0.5500 H        1  FENC  0.0000
  14 H3       2.5091     4.1446     1.2089 H        1  FENC  0.0000
  15 H4       1.6215     3.8579     6.5116 H        1  FENC  0.0000
  16 H5       2.5122     2.3974     6.0521 H        1  FENC  0.0000
  17 H3A      0.7339     4.1446     1.2089 H        1  FENC  0.0000
  18 H5A      0.7308     2.3974     6.0521 H        1  FENC  0.0000
@BOND
   1    1    5 1 
   2    1    4 1 
   3    2    4 1 
   4    3   12 1 
   5    3    6 1 
   6    4    7 2 
   7    5    8 2 
   8    6   10 2 
   9    7    9 1 
  10    7    8 1 
  11    8   10 1 
  12    9   17 1 
  13    9   14 1 
  14    9   13 1 
  15   10   11 1 
  16   11   18 1 
  17   11   16 1 
  18   11   15 1 
@SUBSTRUCTURE
   1  FENC    1
@COMMENT
COMMENT (E)-4-ACETYL-3-METHYLFUROXAN OXIME
@MOLECULE
FENHAH
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -1.6606     0.8554     0.5766 C.2      1  UNCH  0.4300
   2 N2      -1.2257    -0.3206     1.1587 N.2      1  UNCH -0.5653
   3 C3      -2.0902    -1.1979     0.7096 C.2      1  UNCH  0.2981
   4 O4      -3.0331    -0.6585    -0.1130 O.3      1  UNCH -0.0191
   5 N5      -2.7502     0.7040    -0.2048 N.2      1  UNCH -0.4097
   6 C6      -1.0073     2.1624     0.7701 C.2      1  UNCH  0.7160
   7 O7       0.0026     2.3183     1.4525 O.2      1  UNCH -0.5700
   8 N8      -1.6243     3.2092     0.1036 N.3      1  UNCH -0.7301
   9 C9      -1.0594     4.5309     0.0787 C.3      1  UNCH  0.3001
  10 C10     -2.1815    -2.6458     0.9627 C.3      1  UNCH  0.1800
  11 H8      -2.3870     2.9709    -0.5222 H        1  UNCH  0.3700
  12 H91     -1.8451     5.2403    -0.1909 H        1  UNCH  0.0000
  13 H92     -0.2649     4.5566    -0.6716 H        1  UNCH  0.0000
  14 H93     -0.6443     4.7875     1.0569 H        1  UNCH  0.0000
  15 H101    -1.3807    -2.9724     1.6327 H        1  UNCH  0.0000
  16 H102    -2.0940    -3.2052     0.0266 H        1  UNCH  0.0000
  17 H103    -3.1398    -2.8942     1.4283 H        1  UNCH  0.0000
@BOND
   1    1    2 am
   2    1    5 2 
   3    1    6 1 
   4    2    3 2 
   5    3    4 1 
   6    3   10 1 
   7    4    5 1 
   8    6    7 2 
   9    6    8 am
  10    8    9 1 
  11    8   11 1 
  12    9   12 1 
  13    9   13 1 
  14    9   14 1 
  15   10   15 1 
  16   10   16 1 
  17   10   17 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N,5-DIMETHYL-1,2,4-OXADIAZOLE-3-CARBOXAMIDE (AT 173 DEG.K)
@MOLECULE
FENJIR
   31    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.2210     3.3626     5.2058 S.3      1  UNCH -0.4600
   2 C2       1.3296     4.9193     5.4966 C.3      1  UNCH  0.2300
   3 C3       1.9368     5.9071     4.5152 C.3      1  UNCH  0.3001
   4 N4       2.2638     5.1536     3.3117 N.3      1  UNCH -0.6602
   5 C5       1.2636     4.8633     2.3620 C.2      1  UNCH  0.5000
   6 S5       0.0247     5.8268     1.8317 S.2      1  UNCH -0.3800
   7 N6       1.4405     3.5735     1.8919 N.3      1  UNCH -0.7301
   8 C7       2.7214     3.0247     2.3252 C.3      1  UNCH  0.3001
   9 C71      3.0523     3.9455     3.5800 C.3      1  UNCH  0.8001
  10 N71      4.4284     4.3082     3.9549 N.3      1  UNCH -0.8100
  11 C8       3.6772     3.2030     1.1304 C.3      1  UNCH  0.0000
  12 C9       2.5913     1.5269     2.6195 C.3      1  UNCH  0.0000
  13 C10      5.1065     5.2815     3.1055 C.3      1  UNCH  0.2700
  14 C11      5.3042     3.1689     4.2185 C.3      1  UNCH  0.2700
  15 H21      1.4312     5.2531     6.5325 H        1  UNCH  0.0000
  16 H22      0.2693     4.7507     5.2842 H        1  UNCH  0.0000
  17 H31      2.8604     6.3409     4.9159 H        1  UNCH  0.0000
  18 H32      1.2514     6.7335     4.3083 H        1  UNCH  0.0000
  19 H6       0.9029     3.2396     1.1005 H        1  UNCH  0.3700
  20 H81      3.7601     4.2521     0.8266 H        1  UNCH  0.0000
  21 H82      3.3008     2.6641     0.2513 H        1  UNCH  0.0000
  22 H83      4.6763     2.8120     1.3356 H        1  UNCH  0.0000
  23 H91      3.5130     1.1218     3.0481 H        1  UNCH  0.0000
  24 H92      2.3779     0.9657     1.7015 H        1  UNCH  0.0000
  25 H93      1.7633     1.3067     3.3007 H        1  UNCH  0.0000
  26 H101     4.4921     6.1610     2.8902 H        1  UNCH  0.0000
  27 H102     5.4539     4.8618     2.1585 H        1  UNCH  0.0000
  28 H103     5.9922     5.6658     3.6260 H        1  UNCH  0.0000
  29 H111     6.2453     3.5130     4.6640 H        1  UNCH  0.0000
  30 H112     5.5553     2.6080     3.3144 H        1  UNCH  0.0000
  31 H113     4.8756     2.4679     4.9410 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    9 1 
   3    2    3 1 
   4    2   15 1 
   5    2   16 1 
   6    3    4 1 
   7    3   17 1 
   8    3   18 1 
   9    4    5 1 
  10    4    9 1 
  11    5    6 2 
  12    5    7 1 
  13    7    8 1 
  14    7   19 1 
  15    8    9 1 
  16    8   11 1 
  17    8   12 1 
  18    9   10 1 
  19   10   13 1 
  20   10   14 1 
  21   11   20 1 
  22   11   21 1 
  23   11   22 1 
  24   12   23 1 
  25   12   24 1 
  26   12   25 1 
  27   13   26 1 
  28   13   27 1 
  29   13   28 1 
  30   14   29 1 
  31   14   30 1 
  32   14   31 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT PERHYDRO-7A-(DIMETHYLAMINO)-7,7-DIMETHYLIMIDAZO(4,3-B)THIAZ
@MOLECULE
FENJOX
   34    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       8.0972     3.6326     1.7792 S.3      1  FENJ -0.3710
   2 C2       6.4949     2.9605     1.5404 C.2      1  FENJ  0.5300
   3 N3       6.1573     2.6735     0.3165 N.2      1  FENJ -0.6960
   4 C4       7.2979     2.9362    -0.5851 C.3      1  FENJ  0.2460
   5 C5       8.2070     3.9913     0.0196 C.3      1  FENJ  0.2300
   6 C6       5.5395     2.7228     2.7417 C.3      1  FENJ  0.3611
   7 C7       6.1420     1.6440     3.6723 C.3      1  FENJ  0.0000
   8 C8       6.3115     0.2726     3.0244 C.3      1  FENJ  0.0000
   9 C9       5.3444     4.0559     3.4820 C.3      1  FENJ  0.0000
  10 N10      4.2626     2.2941     2.0977 N.3      1  FENJ -0.7301
  11 C11      3.0273     1.9349     2.5864 C.2      1  FENJ  0.5000
  12 S11      2.6480     1.8214     4.2165 S.2      1  FENJ -0.3800
  13 N12      2.1014     1.6730     1.5612 N.3      1  FENJ -0.6602
  14 C13      0.8662     0.9274     1.7971 C.3      1  FENJ  0.3001
  15 C14      2.1904     2.2931     0.2401 C.3      1  FENJ  0.3001
  16 H41      6.9251     3.2754    -1.5575 H        1  FENJ  0.0000
  17 H51      7.8163     4.9968    -0.1649 H        1  FENJ  0.0000
  18 H52      9.2310     3.9264    -0.3564 H        1  FENJ  0.0000
  19 H71      5.5292     1.5242     4.5710 H        1  FENJ  0.0000
  20 H72      7.1240     1.9699     4.0373 H        1  FENJ  0.0000
  21 H81      5.3528    -0.1408     2.6980 H        1  FENJ  0.0000
  22 H82      6.9822     0.3146     2.1612 H        1  FENJ  0.0000
  23 H83      6.7450    -0.4275     3.7462 H        1  FENJ  0.0000
  24 H91      6.2801     4.4206     3.9190 H        1  FENJ  0.0000
  25 H92      4.9747     4.8316     2.8008 H        1  FENJ  0.0000
  26 H93      4.6297     3.9763     4.3045 H        1  FENJ  0.0000
  27 H10      4.4104     2.0473     1.1232 H        1  FENJ  0.3700
  28 H131     0.9723     0.2165     2.6199 H        1  FENJ  0.0000
  29 H132     0.0644     1.6370     2.0219 H        1  FENJ  0.0000
  30 H133     0.6116     0.3622     0.8948 H        1  FENJ  0.0000
  31 H141     2.5034     1.5311    -0.4791 H        1  FENJ  0.0000
  32 H142     2.8907     3.1319     0.2224 H        1  FENJ  0.0000
  33 H143     1.2052     2.6777    -0.0428 H        1  FENJ  0.0000
  34 H1       7.8392     1.9972    -0.7557 H        1  FENJ  0.0000
@BOND
   1    1    5 1 
   2    1    2 1 
   3    2    6 1 
   4    2    3 2 
   5    3    4 1 
   6    4   34 1 
   7    4   16 1 
   8    4    5 1 
   9    5   18 1 
  10    5   17 1 
  11    6   10 1 
  12    6    9 1 
  13    6    7 1 
  14    7   20 1 
  15    7   19 1 
  16    7    8 1 
  17    8   23 1 
  18    8   22 1 
  19    8   21 1 
  20    9   26 1 
  21    9   25 1 
  22    9   24 1 
  23   10   27 1 
  24   10   11 1 
  25   11   13 1 
  26   11   12 2 
  27   13   15 1 
  28   13   14 1 
  29   14   30 1 
  30   14   29 1 
  31   14   28 1 
  32   15   33 1 
  33   15   32 1 
  34   15   31 1 
@SUBSTRUCTURE
   1  FENJ    1
@COMMENT
COMMENT N,N-DIMETHYL-N'-(1-METHYL-1-(4,5-DIHYDRO-1,3-THIAZOL-2-YL)P
@MOLECULE
FENJUD
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       2.3512     4.9963     0.0384 N.3      1  UNCH -0.7301
   2 C2       2.4126     3.8885     0.8546 C.2      1  UNCH  0.5000
   3 S2       3.2425     2.5258     0.4127 S.2      1  UNCH -0.3800
   4 N3       1.7011     4.1417     1.9929 N.3      1  UNCH -0.4201
   5 C4       1.1274     5.3907     1.9229 C.2      1  UNCH  0.5690
   6 O4       0.3788     5.8849     2.7559 O.2      1  UNCH -0.5700
   7 C5       1.5751     6.0657     0.6157 C.3      1  UNCH  0.3611
   8 C6       0.3855     6.4722    -0.2546 C.3      1  UNCH  0.0000
   9 C7       0.2834     7.9795    -0.0628 C.3      1  UNCH  0.0000
  10 C8       1.7357     8.4161     0.0317 C.3      1  UNCH  0.0000
  11 C9       2.3969     7.3320     0.8788 C.3      1  UNCH  0.0000
  12 C10      1.4459     3.2365     3.1103 C.3      1  UNCH  0.3001
  13 C11      0.1521     2.4479     2.9055 C.3      1  UNCH  0.2300
  14 S11     -0.1912     1.3693     4.3275 S.3      1  UNCH -0.4100
  15 H1       2.8235     5.0306    -0.8581 H        1  UNCH  0.3700
  16 H61      0.5829     6.2536    -1.3117 H        1  UNCH  0.0000
  17 H62     -0.5488     5.9710     0.0190 H        1  UNCH  0.0000
  18 H71     -0.2449     8.2100     0.8698 H        1  UNCH  0.0000
  19 H72     -0.2452     8.4674    -0.8866 H        1  UNCH  0.0000
  20 H81      2.1877     8.4367    -0.9672 H        1  UNCH  0.0000
  21 H82      1.8446     9.4107     0.4737 H        1  UNCH  0.0000
  22 H91      3.4531     7.2245     0.6085 H        1  UNCH  0.0000
  23 H92      2.3573     7.6213     1.9358 H        1  UNCH  0.0000
  24 H101     2.2979     2.5577     3.2235 H        1  UNCH  0.0000
  25 H102     1.3762     3.8427     4.0217 H        1  UNCH  0.0000
  26 H111    -0.6984     3.1243     2.7713 H        1  UNCH  0.0000
  27 H112     0.2201     1.8256     2.0074 H        1  UNCH  0.0000
  28 H113    -0.4166     2.3497     5.2158 H        1  UNCH  0.1800
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1   15 1 
   4    2    3 2 
   5    2    4 1 
   6    4    5 am
   7    4   12 1 
   8    5    6 2 
   9    5    7 1 
  10    7    8 1 
  11    7   11 1 
  12    8    9 1 
  13    8   16 1 
  14    8   17 1 
  15    9   10 1 
  16    9   18 1 
  17    9   19 1 
  18   10   11 1 
  19   10   20 1 
  20   10   21 1 
  21   11   22 1 
  22   11   23 1 
  23   12   13 1 
  24   12   24 1 
  25   12   25 1 
  26   13   14 1 
  27   13   26 1 
  28   13   27 1 
  29   14   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3'-(2-MERCAPTOETHYL)-2'-THIOXOSPIRO-1,5'-(CYCLOPENTANE)IMID
@MOLECULE
FENNUH
   21    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -0.2065     5.5628     8.1599 P        1  FENN -0.3432
   2 N1       0.1145     7.6833     9.8972 N.3      1  FENN -0.7882
   3 N2       1.3585     7.7711     7.9213 N.3      1  FENN -0.7882
   4 C1       0.4515     7.0682     8.6974 C.2      1  FENN  0.3474
   5 C2       0.9662     8.7359    10.4548 C.3      1  FENN  0.3691
   6 C3      -0.7691     7.0488    10.8772 C.3      1  FENN  0.3691
   7 C4       0.8149     8.7110     6.9382 C.3      1  FENN  0.3691
   8 C5       2.6100     7.1416     7.4998 C.3      1  FENN  0.3691
   9 H1       0.4847     5.5242     6.9210 H        1  FENN  0.0958
  10 H21      0.5368     9.1712    11.3636 H        1  FENN  0.0000
  11 H22      1.0915     9.5623     9.7478 H        1  FENN  0.0000
  12 H23      1.9514     8.3311    10.7099 H        1  FENN  0.0000
  13 H31     -1.0627     7.7496    11.6667 H        1  FENN  0.0000
  14 H32     -0.2683     6.1984    11.3517 H        1  FENN  0.0000
  15 H33     -1.7015     6.7105    10.4136 H        1  FENN  0.0000
  16 H41      0.4701     8.1821     6.0434 H        1  FENN  0.0000
  17 H42     -0.0276     9.2717     7.3572 H        1  FENN  0.0000
  18 H43      1.5786     9.4376     6.6413 H        1  FENN  0.0000
  19 H51      3.3613     7.9088     7.2840 H        1  FENN  0.0000
  20 H52      2.4720     6.5362     6.5980 H        1  FENN  0.0000
  21 H53      3.0136     6.5071     8.2962 H        1  FENN  0.0000
@BOND
   1    1    9 1 
   2    1    4 2 
   3    2    6 1 
   4    2    5 1 
   5    2    4 1 
   6    3    8 1 
   7    3    7 1 
   8    3    4 1 
   9    5   12 1 
  10    5   11 1 
  11    5   10 1 
  12    6   15 1 
  13    6   14 1 
  14    6   13 1 
  15    7   18 1 
  16    7   17 1 
  17    7   16 1 
  18    8   21 1 
  19    8   20 1 
  20    8   19 1 
@SUBSTRUCTURE
   1  FENN    1
@COMMENT
COMMENT C,C-BIS(DIMETHYLAMINO)METHYLENE-PHOSPHINE (AT -110 DEG.C)
@MOLECULE
FENYIG
   36    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       3.0865     8.0307     2.9270 C.2      1  FENY  0.6300
   2 O1       3.7388     8.9262     3.4061 O.2      1  FENY -0.5700
   3 C2       2.7394     7.9018     1.5042 C.2      1  FENY  0.0134
   4 C3       1.7639     6.8303     1.2602 C.2      1  FENY  0.6300
   5 O2       1.3697     6.4646     0.1802 O.2      1  FENY -0.5700
   6 N1       1.5078     6.3764     2.5379 N.3      1  FENY -0.3601
   7 C4       0.9991     5.0451     2.8375 C.3      1  FENY  0.3611
   8 C5       0.4876     4.9796     4.2822 C.3      1  FENY  0.0000
   9 C6       1.5150     5.5366     5.2741 C.3      1  FENY  0.0000
  10 C7       1.9652     6.9374     4.8701 C.3      1  FENY  0.3001
  11 N2       2.4048     6.9675     3.4923 N.3      1  FENY -0.3601
  12 N3       3.2368     8.6524     0.5678 N.1      1  FENY  0.3566
  13 N4       3.6695     9.3139    -0.2552 N.2      1  FENY -0.3700
  14 C8       2.0667     3.9734     2.5732 C.2      1  FENY  0.6590
  15 O3       3.2598     4.1948     2.4187 O.2      1  FENY -0.5700
  16 O4       1.4795     2.7435     2.5552 O.3      1  FENY -0.4300
  17 C9       2.2676     1.5469     2.3215 C.3      1  FENY  0.2800
  18 C10      3.2995     1.3369     3.4349 C.3      1  FENY  0.0000
  19 C11      1.2513     0.3960     2.3706 C.3      1  FENY  0.0000
  20 C12      2.9160     1.5695     0.9332 C.3      1  FENY  0.0000
  21 H1       0.1792     4.8533     2.1339 H        1  FENY  0.0000
  22 H2       0.2272     3.9528     4.5627 H        1  FENY  0.0000
  23 H3      -0.4303     5.5763     4.3613 H        1  FENY  0.0000
  24 H4       1.0869     5.5594     6.2822 H        1  FENY  0.0000
  25 H5       2.3843     4.8684     5.3083 H        1  FENY  0.0000
  26 H6       2.7878     7.2786     5.5079 H        1  FENY  0.0000
  27 H7       1.1479     7.6604     4.9790 H        1  FENY  0.0000
  28 H8       3.7787     0.3552     3.3540 H        1  FENY  0.0000
  29 H9       2.8283     1.4149     4.4211 H        1  FENY  0.0000
  30 H10      4.0921     2.0906     3.4060 H        1  FENY  0.0000
  31 H11      1.7286    -0.5759     2.2069 H        1  FENY  0.0000
  32 H12      0.4723     0.5315     1.6112 H        1  FENY  0.0000
  33 H13      0.7376     0.3709     3.3387 H        1  FENY  0.0000
  34 H14      3.3713     0.6033     0.6905 H        1  FENY  0.0000
  35 H15      3.7012     2.3280     0.8603 H        1  FENY  0.0000
  36 H16      2.1753     1.8094     0.1621 H        1  FENY  0.0000
@BOND
   1    1   11 am
   2    1    3 1 
   3    1    2 2 
   4    3   12 2 
   5    3    4 1 
   6    4    6 am
   7    4    5 2 
   8    6   11 1 
   9    6    7 1 
  10    7   21 1 
  11    7   14 1 
  12    7    8 1 
  13    8   23 1 
  14    8   22 1 
  15    8    9 1 
  16    9   25 1 
  17    9   24 1 
  18    9   10 1 
  19   10   27 1 
  20   10   26 1 
  21   10   11 1 
  22   12   13 2 
  23   14   16 1 
  24   14   15 2 
  25   16   17 1 
  26   17   20 1 
  27   17   19 1 
  28   17   18 1 
  29   18   30 1 
  30   18   29 1 
  31   18   28 1 
  32   19   33 1 
  33   19   32 1 
  34   19   31 1 
  35   20   36 1 
  36   20   35 1 
  37   20   34 1 
@SUBSTRUCTURE
   1  FENY    1
@COMMENT
COMMENT T-BUTYL 2-DIAZO-1,3-DIOXO-HEXAHYDRO-1H-PYRAZOLO(1,2-A)-PYRI
@MOLECULE
FEPWAY
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.0919     3.1291     9.7190 S.2      1  FEPW -0.7500
   2 S2       5.4224     1.1211     7.9273 S.3      1  FEPW -0.7500
   3 N1       3.3535     0.6616     9.6280 N.3      1  FEPW -0.8324
   4 N2       3.8847    -1.3398     8.5492 N.2      1  FEPW -0.7544
   5 C1       4.2757     1.5766     9.0851 C.2      1  FEPW  1.0280
   6 C2       3.1782    -0.6240     9.3945 C.2      1  FEPW  0.6038
   7 C3       2.1019    -1.3094    10.1440 C.3      1  FEPW  0.1050
   8 H1       2.7160     1.0530    10.3136 H        1  FEPW  0.4500
   9 H2       4.6295    -0.8601     8.0321 H        1  FEPW  0.4500
  10 H3       3.7337    -2.3233     8.3855 H        1  FEPW  0.4500
  11 H4       2.0346    -2.3701     9.8824 H        1  FEPW  0.0000
  12 H5       1.1341    -0.8465     9.9258 H        1  FEPW  0.0000
  13 H6       2.2859    -1.2389    11.2208 H        1  FEPW  0.0000
@BOND
   1    1    5 2 
   2    2    5 1 
   3    3    5 1 
   4    3    6 am
   5    3    8 1 
   6    4    6 2 
   7    4    9 1 
   8    4   10 1 
   9    6    7 1 
  10    7   11 1 
  11    7   12 1 
  12    7   13 1 
@SUBSTRUCTURE
   1  FEPW    1
@COMMENT
COMMENT N-ACETIMIDOYL DITHIOCARBAMIC ACID
@MOLECULE
FEPWOM
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.0029     1.5407     4.4128 S.3      1  UNCH -0.2660
   2 F1       1.8742     1.6889     5.8575 F        1  UNCH -0.3400
   3 F2       1.6979     2.6681     3.9350 F        1  UNCH -0.3400
   4 N1       4.5700     3.1387     2.1323 N.1      1  UNCH -0.5571
   5 C1       2.5548     2.4811     4.9790 C.3      1  UNCH  0.9100
   6 C2       4.3403     2.4833     3.0595 C.1      1  UNCH  0.5931
   7 C1B      2.8982     3.8369     5.6515 C.3      1  UNCH  0.9100
   8 S1B      1.4501     4.7773     6.2177 S.3      1  UNCH -0.2660
   9 F1B      3.5788     4.6291     4.7730 F        1  UNCH -0.3400
  10 F2B      3.7551     3.6499     6.6954 F        1  UNCH -0.3400
  11 C2B      1.1127     3.8347     7.5710 C.1      1  UNCH  0.5931
  12 N1B      0.8830     3.1794     8.4981 N.1      1  UNCH -0.5571
@BOND
   1    1    5 1 
   2    1    6 1 
   3    2    5 1 
   4    3    5 1 
   5    4    6 3 
   6    5    7 1 
   7    7    8 1 
   8    7    9 1 
   9    7   10 1 
  10    8   11 1 
  11   11   12 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,1,2,2-TETRAFLUORO-1,2-DITHIOCYANATO-ETHANE (AT -130 DEG.C
@MOLECULE
FESCAH
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       3.8514     0.0000     1.4153 N.3      1  UNCH -0.1800
   2 C1       4.6982    -1.0825     1.4153 C.2      1  UNCH  0.5700
   3 O1       5.9246    -1.0364     1.4153 O.2      1  UNCH -0.5700
   4 H1       4.1734    -2.0529     1.4153 H        1  UNCH  0.0600
   5 C1A      4.3655     1.2746     1.4153 C.2      1  UNCH  0.5700
   6 C1B      2.4905    -0.1921     1.4153 C.2      1  UNCH  0.5700
   7 O1A      3.7123     2.3137     1.4153 O.2      1  UNCH -0.5700
   8 H1A      5.4683     1.3053     1.4153 H        1  UNCH  0.0600
   9 O1B      1.9172    -1.2773     1.4153 O.2      1  UNCH -0.5700
  10 H1B      1.9125     0.7476     1.4153 H        1  UNCH  0.0600
@BOND
   1    1    2 am
   2    1    5 am
   3    1    6 am
   4    2    3 2 
   5    2    4 1 
   6    5    7 2 
   7    5    8 1 
   8    6    9 2 
   9    6   10 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRIFORMAMIDE
@MOLECULE
FESMIZ
   25    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      1.7331     7.5804     1.2079 CL       1  UNCH -0.2900
   2 CL2      1.6268     4.6907     0.9285 CL       1  UNCH -0.2900
   3 CL3      1.0929     5.9277     3.5178 CL       1  UNCH -0.2900
   4 C1       2.1105     6.0224     2.0386 C.3      1  UNCH  0.8700
   5 C2       3.6261     5.9419     2.3704 C.3      1  UNCH  0.5600
   6 C3       5.7625     7.7894     4.3998 C.2      1  UNCH  0.4138
   7 C4       7.1997     7.8135     4.8194 C.2      1  UNCH  0.0862
   8 C5       8.1782     7.2407     3.9972 C.2      1  UNCH -0.1500
   9 C6       9.5204     7.2668     4.3815 C.2      1  UNCH -0.1500
  10 C7       9.8895     7.8596     5.5885 C.2      1  UNCH -0.1500
  11 C8       8.9187     8.4239     6.4155 C.2      1  UNCH -0.1500
  12 C9       7.5751     8.4012     6.0342 C.2      1  UNCH -0.1500
  13 N1       5.3903     6.9040     3.5182 N.2      1  UNCH -0.5130
  14 N2       4.8916     8.7013     4.9500 N.3      1  UNCH -0.8500
  15 O1       3.9982     4.7168     3.0127 O.3      1  UNCH -0.6800
  16 O2       4.0141     7.0343     3.2218 O.3      1  UNCH -0.2170
  17 H1       4.2067     6.0139     1.4413 H        1  UNCH  0.0000
  18 H2       7.9043     6.7774     3.0527 H        1  UNCH  0.1500
  19 H3      10.2773     6.8227     3.7397 H        1  UNCH  0.1500
  20 H4      10.9347     7.8757     5.8881 H        1  UNCH  0.1500
  21 H5       9.2074     8.8743     7.3621 H        1  UNCH  0.1500
  22 H6       6.8299     8.8221     6.7036 H        1  UNCH  0.1500
  23 H7       4.0099     8.7245     4.4464 H        1  UNCH  0.4000
  24 H8       5.2689     9.6305     5.0984 H        1  UNCH  0.4000
  25 H9       4.8616     4.9620     3.4045 H        1  UNCH  0.4000
@BOND
   1    1    4 1 
   2    2    4 1 
   3    3    4 1 
   4    4    5 1 
   5    5   15 1 
   6    5   16 1 
   7    5   17 1 
   8    6    7 1 
   9    6   13 2 
  10    6   14 am
  11    7    8 2 
  12    7   12 1 
  13    8    9 1 
  14    8   18 1 
  15    9   10 2 
  16    9   19 1 
  17   10   11 1 
  18   10   20 1 
  19   11   12 2 
  20   11   21 1 
  21   12   22 1 
  22   13   16 1 
  23   14   23 1 
  24   14   24 1 
  25   15   25 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT O-(2,2,2-TRICHLORO-1-HYDROXYETHYL)-BENZAMIDOXIME (AT 173 DE
@MOLECULE
FETRUR
   23    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     5.9725 N.3      1  FETR -0.9590
   2 C1       0.6912     1.1974     5.4676 C.3      1  FETR  0.7730
   3 N2       0.6871     1.1902     4.0265 N.3      1  FETR -0.8100
   4 C2       1.3713     0.0001     3.5378 C.3      1  FETR  0.5400
   5 H1       0.0000     0.0000     6.9944 H        1  FETR  0.4500
   6 H2       1.7091     1.2042     5.8791 H        1  FETR  0.0000
   7 H3       1.4143     0.0001     2.4402 H        1  FETR  0.0000
   8 H4       2.4223     0.0002     3.8574 H        1  FETR  0.0000
   9 C1C     -1.3826    -0.0001     5.4676 C.3      1  FETR  0.7730
  10 C1D      0.6914    -1.1973     5.4675 C.3      1  FETR  0.7730
  11 H2L      0.1880     2.0823     5.8791 H        1  FETR  0.0000
  12 C2C     -0.6858     1.1876     3.5378 C.3      1  FETR  0.5400
  13 N2D      0.6872    -1.1901     4.0265 N.3      1  FETR -0.8100
  14 N2C     -1.3743    -0.0001     4.0265 N.3      1  FETR -0.8100
  15 H2C     -1.8974     0.8781     5.8791 H        1  FETR  0.0000
  16 H2I     -1.8973    -0.8783     5.8791 H        1  FETR  0.0000
  17 H2D      0.1883    -2.0822     5.8791 H        1  FETR  0.0000
  18 H2M      1.7093    -1.2039     5.8791 H        1  FETR  0.0000
  19 H3C     -0.7072     1.2248     2.4402 H        1  FETR  0.0000
  20 H4C     -1.2113     2.0977     3.8574 H        1  FETR  0.0000
  21 C2D     -0.6856    -1.1876     3.5378 C.3      1  FETR  0.5400
  22 H3D     -0.7071    -1.2248     2.4402 H        1  FETR  0.0000
  23 H4D     -1.2110    -2.0978     3.8574 H        1  FETR  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    9 1 
   4    1   10 1 
   5    2    3 1 
   6    2    6 1 
   7    2   11 1 
   8    3    4 1 
   9    3   12 1 
  10    4    7 1 
  11    4    8 1 
  12    4   13 1 
  13    9   14 1 
  14    9   15 1 
  15    9   16 1 
  16   10   13 1 
  17   10   17 1 
  18   10   18 1 
  19   12   14 1 
  20   12   19 1 
  21   12   20 1 
  22   13   21 1 
  23   14   21 1 
  24   21   22 1 
  25   21   23 1 
@SUBSTRUCTURE
   1  FETR    1
@COMMENT
COMMENT HEXAMETHYLENETETRAMINE MONOHYDROCHLORIDE 3,5,7-TRIAZA-1-AZO
@MOLECULE
FETWOQ
   30    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.7967     1.5822     3.6475 C.3      1  FETS  0.0530
   2 C2       3.5437     1.4443     2.3348 C.3      1  FETS  0.0000
   3 C3       4.4025     2.6986     2.2575 C.3      1  FETS  0.2800
   4 C4       3.5269     3.7935     2.8921 C.3      1  FETS  0.2800
   5 C5       2.6627     3.1066     3.9526 C.3      1  FETS  0.0000
   6 C6       3.1163     2.8551     5.4283 C.3      1  FETS  0.2780
   7 C7       3.6351     1.4849     4.9486 C.2      1  FETS  0.4640
   8 C8       5.3891     3.9099     5.7801 C.2      1  FETS  0.5690
   9 C9       5.9982     4.9427     6.6787 C.3      1  FETS  0.0610
  10 C10      4.8149     5.5805     7.3733 C.3      1  FETS  0.0610
  11 C11      3.6457     4.7460     6.9500 C.2      1  FETS  0.5690
  12 N1       4.0486     3.8254     6.0223 N.3      1  FETS -0.3450
  13 O1       2.6476     4.3225     1.8923 O.3      1  FETS -0.6800
  14 O2       4.6859     3.0345     0.9020 O.3      1  FETS -0.6800
  15 O3       4.3742     0.6436     5.4122 O.2      1  FETS -0.5700
  16 O4       6.0233     3.2719     4.9550 O.2      1  FETS -0.5700
  17 O5       2.5087     4.8980     7.3718 O.2      1  FETS -0.5700
  18 H1       1.8669     1.0072     3.7098 H        1  FETS  0.0000
  19 H2       4.1503     0.5340     2.2907 H        1  FETS  0.0000
  20 H3       2.8412     1.4031     1.4935 H        1  FETS  0.0000
  21 H4       5.3392     2.5603     2.8001 H        1  FETS  0.0000
  22 H5       4.1148     4.6298     3.2782 H        1  FETS  0.0000
  23 H6       1.6280     3.4749     3.9233 H        1  FETS  0.0000
  24 H7       2.2558     2.6933     6.0951 H        1  FETS  0.0000
  25 H8       6.6674     4.4543     7.3933 H        1  FETS  0.0000
  26 H9       6.5593     5.6746     6.0911 H        1  FETS  0.0000
  27 H10      4.9263     5.5562     8.4607 H        1  FETS  0.0000
  28 H11      4.6649     6.6122     7.0414 H        1  FETS  0.0000
  29 H12      3.1606     4.2666     1.0568 H        1  FETS  0.4000
  30 H13      5.2646     2.3319     0.5533 H        1  FETS  0.4000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    7 1 
   4    1   18 1 
   5    2    3 1 
   6    2   19 1 
   7    2   20 1 
   8    3    4 1 
   9    3   14 1 
  10    3   21 1 
  11    4    5 1 
  12    4   13 1 
  13    4   22 1 
  14    5    6 1 
  15    5   23 1 
  16    6    7 1 
  17    6   12 1 
  18    6   24 1 
  19    7   15 2 
  20    8    9 1 
  21    8   12 am
  22    8   16 2 
  23    9   10 1 
  24    9   25 1 
  25    9   26 1 
  26   10   11 1 
  27   10   27 1 
  28   10   28 1 
  29   11   12 am
  30   11   17 2 
  31   13   29 1 
  32   14   30 1 
@SUBSTRUCTURE
   1  FETS    1
@COMMENT
COMMENT N-(3,4-DIHYDROXY-7-OXOBICYCLO(3.2.0)HEPT-6-YL)SUCCINIMIDE
@MOLECULE
FEVNUP
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      9.6296     7.8575     1.2313 CL       1  UNCH  0.0020
   2 CL2      9.4047     5.5899     5.3174 CL       1  UNCH -0.2900
   3 CL3      8.1529     3.8168     3.3650 CL       1  UNCH -0.2900
   4 N1      11.2700     3.2740     2.5608 N.3      1  UNCH -0.6602
   5 C1      12.0460     2.0481     2.5539 C.3      1  UNCH  0.3001
   6 C2      11.3067     4.0951     1.4565 C.2      1  UNCH  0.6900
   7 O1      11.8433     3.8029     0.3926 O.2      1  UNCH -0.5700
   8 N2      10.6682     5.3027     1.5865 N.3      1  UNCH -0.4900
   9 C3       9.8593     5.7396     2.6191 C.2      1  UNCH  0.4490
  10 N3       9.2629     6.8953     2.6285 N.2      1  UNCH -0.4520
  11 C4       9.6402     4.7448     3.7536 C.3      1  UNCH  0.6410
  12 C5      10.8660     3.8104     3.8453 C.3      1  UNCH  0.5801
  13 O2      12.0202     4.4491     4.3941 O.3      1  UNCH -0.6800
  14 H1      12.1765     1.6700     1.5359 H        1  UNCH  0.0000
  15 H2      13.0313     2.2483     2.9850 H        1  UNCH  0.0000
  16 H3      11.5284     1.2891     3.1473 H        1  UNCH  0.0000
  17 H4      10.7563     5.9074     0.7808 H        1  UNCH  0.3700
  18 H5      10.6274     2.9654     4.5038 H        1  UNCH  0.0000
  19 H6      11.7710     4.7918     5.2727 H        1  UNCH  0.4000
@BOND
   1    1   10 1 
   2    2   11 1 
   3    3   11 1 
   4    4    5 1 
   5    4    6 am
   6    4   12 1 
   7    5   14 1 
   8    5   15 1 
   9    5   16 1 
  10    6    7 2 
  11    6    8 am
  12    8    9 am
  13    8   17 1 
  14    9   10 2 
  15    9   11 1 
  16   11   12 1 
  17   12   13 1 
  18   12   18 1 
  19   13   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5,5-DICHLORO-4-CHLOROIMINO-6-HYDROXY-5,6-DIHYDRO-1-METHYLPY
@MOLECULE
FEYLUQ
   19    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       7.5405     1.2512     5.0629 O.3      1  UNCH  0.2418
   2 O2       4.6392     1.7530     0.6991 O.3      1  UNCH -0.5200
   3 O3       5.8790     3.2165     1.7743 O.2      1  UNCH -0.5200
   4 O4       9.4422    -2.6640     2.1021 O.3      1  UNCH -0.5200
   5 O5       8.6279    -2.6746     4.1446 O.2      1  UNCH -0.5200
   6 N1       6.8943     1.8593     4.0000 N.2      1  UNCH -0.4097
   7 N2       7.9950    -0.0113     4.7216 N.2      1  UNCH -0.4097
   8 N3       6.4848     1.0731     1.7094 N.3      1  UNCH -0.4561
   9 N4       7.8054    -1.2711     2.6217 N.3      1  UNCH -0.4561
  10 N5       5.6034     2.0752     1.4012 N.2      1  UNCH  1.0440
  11 N6       8.6953    -2.2442     2.9922 N.2      1  UNCH  1.0440
  12 C1       6.3762    -0.1693     0.9419 C.3      1  UNCH  0.3691
  13 C2       7.6134    -1.0555     1.1861 C.3      1  UNCH  0.3691
  14 C3       6.9493     0.9848     2.9954 C.2      1  UNCH  0.3718
  15 C4       7.6299    -0.1962     3.4529 C.2      1  UNCH  0.3718
  16 H1       6.3132     0.0374    -0.1340 H        1  UNCH  0.0000
  17 H2       5.4711    -0.7170     1.2381 H        1  UNCH  0.0000
  18 H3       7.4581    -2.0075     0.6627 H        1  UNCH  0.0000
  19 H4       8.5003    -0.5700     0.7563 H        1  UNCH  0.0000
@BOND
   1    1    6 1 
   2    1    7 1 
   3    2   10 1 
   4    3   10 2 
   5    4   11 1 
   6    5   11 2 
   7    6   14 2 
   8    7   15 2 
   9    8   10 1 
  10    8   12 1 
  11    8   14 am
  12    9   11 1 
  13    9   13 1 
  14    9   15 am
  15   12   13 1 
  16   12   16 1 
  17   12   17 1 
  18   13   18 1 
  19   13   19 1 
  20   14   15 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,4-DINITROFURAZANO(3,4-B)PIPERAZINE (POLYMORPH I)
@MOLECULE
FEZPOP
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -3.7763     1.0237     6.6009 S.2      1  CHGB -0.3800
   2 O1      -3.7745     0.8249     9.1898 O.3      1  CHGB -0.8610
   3 N1      -1.7240     0.6837     8.1848 N.3      1  CHGB -0.4300
   4 C1      -3.0997     0.8354     8.1415 C.2      1  CHGB  0.3010
   5 H1      -1.1295     0.7916     7.3704 H        1  CHGB  0.3700
   6 N1B     -1.0254     0.6787     9.3937 N.3      1  CHGB -0.4300
   7 C1B      0.3499     0.8345     9.4386 C.2      1  CHGB  0.3010
   8 H1B     -1.6202     0.7765    10.2092 H        1  CHGB  0.3700
   9 S1B      1.0259     1.0095    10.9810 S.2      1  CHGB -0.3800
  10 O1B      1.0247     0.8368     8.3903 O.3      1  CHGB -0.8610
@BOND
   1    1    4 2 
   2    2    4 1 
   3    3    4 1 
   4    3    5 1 
   5    3    6 1 
   6    6    7 1 
   7    6    8 1 
   8    7    9 2 
   9    7   10 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT DIPOTASSIUM 1,2-HYDRAZINE-BIS(MONOTHIOCARBOXYLATE) DIHYDRAT
@MOLECULE
FEZRUX
   29    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.1730     2.8064     0.0385 O.2      1  UNCH -0.5700
   2 N1       0.1502     2.1448    -2.1488 N.3      1  UNCH -0.1000
   3 N2       1.4433     2.6953    -2.1734 N.3      1  UNCH -0.4700
   4 N3       1.8842     1.6712    -4.2905 N.2      1  UNCH -0.4920
   5 N4       0.5426     1.4038    -4.3423 N.3      1  UNCH -0.4080
   6 N5      -1.5388     1.0439    -3.3459 N.2      1  UNCH -0.6210
   7 C1       3.7377     2.5831    -3.0543 C.3      1  UNCH  0.0610
   8 C2       2.2651     2.2853    -3.2050 C.2      1  UNCH  0.4390
   9 C3      -0.3297     1.5182    -3.2846 C.2      1  UNCH  0.5600
  10 C4      -0.5866     2.2932    -0.9989 C.2      1  UNCH  0.6156
  11 C5      -1.9548     1.7624    -1.0897 C.2      1  UNCH -0.1356
  12 C6      -2.3407     1.1746    -2.2329 C.2      1  UNCH  0.1426
  13 C7      -3.7257     0.6539    -2.3373 C.2      1  UNCH  0.0284
  14 C8      -4.4795     0.9139    -3.4921 C.2      1  UNCH -0.1500
  15 C9      -5.7847     0.4319    -3.6191 C.2      1  UNCH -0.1500
  16 C10     -6.3506    -0.3250    -2.5959 C.2      1  UNCH -0.1500
  17 C11     -5.6111    -0.6056    -1.4491 C.2      1  UNCH -0.1500
  18 C12     -4.3054    -0.1231    -1.3215 C.2      1  UNCH -0.1500
  19 H1       1.8362     2.8649    -1.2496 H        1  UNCH  0.4000
  20 H2       0.1980     0.8661    -5.1324 H        1  UNCH  0.4000
  21 H3       4.2870     2.2956    -3.9550 H        1  UNCH  0.0000
  22 H4       3.8770     3.6532    -2.8763 H        1  UNCH  0.0000
  23 H5       4.1326     2.0249    -2.2006 H        1  UNCH  0.0000
  24 H6      -2.5872     1.8890    -0.2218 H        1  UNCH  0.1500
  25 H7      -4.0487     1.4979    -4.3031 H        1  UNCH  0.1500
  26 H8      -6.3551     0.6449    -4.5194 H        1  UNCH  0.1500
  27 H9      -7.3648    -0.7028    -2.6962 H        1  UNCH  0.1500
  28 H10     -6.0475    -1.2070    -0.6556 H        1  UNCH  0.1500
  29 H11     -3.7425    -0.3751    -0.4260 H        1  UNCH  0.1500
@BOND
   1    1   10 2 
   2    2    3 1 
   3    2    9 am
   4    2   10 am
   5    3    8 am
   6    3   19 1 
   7    4    5 1 
   8    4    8 2 
   9    5    9 am
  10    5   20 1 
  11    6    9 2 
  12    6   12 1 
  13    7    8 1 
  14    7   21 1 
  15    7   22 1 
  16    7   23 1 
  17   10   11 1 
  18   11   12 2 
  19   11   24 1 
  20   12   13 1 
  21   13   14 2 
  22   13   18 1 
  23   14   15 1 
  24   14   25 1 
  25   15   16 2 
  26   15   26 1 
  27   16   17 1 
  28   16   27 1 
  29   17   18 2 
  30   17   28 1 
  31   18   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-METHYL-8-PHENYL-1,4-DIHYDRO-6H-PYRIMIDO(1,2-B)-1,2,4,5-TE
@MOLECULE
FIBLIL
   29    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       6.9055     0.3318    15.5601 N.3      1  UNCH -0.3246
   2 O1       5.8616     1.2981    15.4159 O.3      1  UNCH -0.3155
   3 C1       4.8659     0.7615    14.5365 C.3      1  UNCH  0.2800
   4 C2       5.4575     0.6096    13.1389 C.3      1  UNCH  0.0000
   5 C3       6.7248    -0.2428    13.1910 C.3      1  UNCH  0.0000
   6 C4       7.6472     0.2334    14.3083 C.3      1  UNCH  0.3001
   7 C5       7.6276     0.5006    16.7430 C.2      1  UNCH  0.5438
   8 O2       8.8362     0.2880    16.8347 O.2      1  UNCH -0.5700
   9 C6       6.8893     0.9020    17.9741 C.2      1  UNCH  0.0862
  10 C7       5.5850     0.4578    18.2326 C.2      1  UNCH -0.1500
  11 C8       4.9339     0.8338    19.4120 C.2      1  UNCH -0.1500
  12 C9       5.5987     1.6472    20.3406 C.2      1  UNCH  0.1330
  13 C10      6.9098     2.0794    20.1003 C.2      1  UNCH -0.1500
  14 C11      7.5532     1.6988    18.9187 C.2      1  UNCH -0.1500
  15 N2       4.9165     2.0440    21.5794 N.2      1  UNCH  0.9070
  16 O3       5.5350     2.7681    22.3722 O.3      1  UNCH -0.5200
  17 O4       3.7613     1.6319    21.7578 O.2      1  UNCH -0.5200
  18 H1       5.0725    -0.1888    17.5249 H        1  UNCH  0.1500
  19 H2       3.9195     0.4827    19.5918 H        1  UNCH  0.1500
  20 H3       7.4424     2.7029    20.8157 H        1  UNCH  0.1500
  21 H4       8.5756     2.0249    18.7325 H        1  UNCH  0.1500
  22 H5       4.0244     1.4608    14.5161 H        1  UNCH  0.0000
  23 H6       4.5001    -0.1949    14.9289 H        1  UNCH  0.0000
  24 H7       4.7250     0.1682    12.4555 H        1  UNCH  0.0000
  25 H8       5.7213     1.6014    12.7516 H        1  UNCH  0.0000
  26 H9       7.2448    -0.2137    12.2276 H        1  UNCH  0.0000
  27 H10      6.4416    -1.2865    13.3770 H        1  UNCH  0.0000
  28 H11      8.4787    -0.4688    14.4333 H        1  UNCH  0.0000
  29 H12      8.0709     1.2187    14.0792 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 am
   4    2    3 1 
   5    3    4 1 
   6    3   22 1 
   7    3   23 1 
   8    4    5 1 
   9    4   24 1 
  10    4   25 1 
  11    5    6 1 
  12    5   26 1 
  13    5   27 1 
  14    6   28 1 
  15    6   29 1 
  16    7    8 2 
  17    7    9 1 
  18    9   10 2 
  19    9   14 1 
  20   10   11 1 
  21   10   18 1 
  22   11   12 2 
  23   11   19 1 
  24   12   13 1 
  25   12   15 1 
  26   13   14 2 
  27   13   20 1 
  28   14   21 1 
  29   15   16 1 
  30   15   17 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-(P-NITROBENZOYL)TETRAHYDRO-2H-1,2-OXAZINE
@MOLECULE
FICDOK
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       1.9142     5.1046     1.0100 N.3      1  UNCH  0.0476
   2 C1       1.9486     3.6687     0.8689 C.3      1  UNCH  0.2556
   3 C2       0.7958     5.8502     1.2465 C.2      1  UNCH  0.0365
   4 N2       1.0781     7.1289     1.3278 N.2      1  UNCH -0.5653
   5 C3       2.4474     7.2002     1.1294 C.2      1  UNCH  0.3062
   6 N3       3.0765     8.4912     1.1414 N.2      1  UNCH  0.9610
   7 O1       2.8849     9.2036     2.1362 O.3      1  UNCH -0.5200
   8 O2       3.7755     8.7873     0.1621 O.2      1  UNCH -0.5200
   9 C4       3.0091     5.9429     0.9407 C.2      1  UNCH -0.0886
  10 O3       4.2151     5.3976     0.7481 O.3      1  UNCH -0.3430
  11 C5       5.3465     6.2567     0.7591 C.3      1  UNCH  0.2800
  12 H1       0.9352     3.2680     0.9534 H        1  UNCH  0.0000
  13 H2       2.5768     3.2577     1.6632 H        1  UNCH  0.0000
  14 H3       2.3608     3.4268    -0.1140 H        1  UNCH  0.0000
  15 H4      -0.1915     5.4168     1.3507 H        1  UNCH  0.1500
  16 H5       6.2424     5.6283     0.7744 H        1  UNCH  0.0000
  17 H6       5.3673     6.8855     1.6547 H        1  UNCH  0.0000
  18 H7       5.3809     6.8564    -0.1542 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 am
   3    1    9 1 
   4    2   12 1 
   5    2   13 1 
   6    2   14 1 
   7    3    4 2 
   8    3   15 1 
   9    4    5 1 
  10    5    6 1 
  11    5    9 2 
  12    6    7 1 
  13    6    8 2 
  14    9   10 1 
  15   10   11 1 
  16   11   16 1 
  17   11   17 1 
  18   11   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-METHOXY-1-METHYL-4-NITROIMIDAZOLE
@MOLECULE
FIFGUW
   34    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       1.3008     1.3029    -0.6088 S.2      1  FIFG  0.2105
   2 O1       2.0963     0.2209    -1.2769 O.2      1  FIFG -0.5000
   3 O2       1.2994     2.5057     1.7883 O.3      1  FIFG -0.2960
   4 C1       1.9829     1.4730     1.0649 C.3      1  FIFG  0.1490
   5 C2       1.0350     1.1530     2.1895 C.3      1  FIFG -0.0470
   6 C3       1.5501     0.7729     3.5594 C.3      1  FIFG  0.0950
   7 C4       3.0908     0.9465     3.6707 C.3      1  FIFG  0.0000
   8 C5       3.9316     0.6141     2.4079 C.3      1  FIFG  0.0000
   9 C6       3.4635     1.4860     1.2210 C.3      1  FIFG  0.0950
  10 C7       0.8778     1.6722     4.6215 C.3      1  FIFG  0.0000
  11 C8       1.8850     2.8940    -1.2347 C.3      1  FIFG  0.1935
  12 C9       5.4078     0.9483     2.7130 C.3      1  FIFG  0.0000
  13 C10      3.8656    -0.8730     2.0215 C.3      1  FIFG  0.0000
  14 C11      1.1324    -0.6773     3.8803 C.3      1  FIFG  0.0000
  15 H1       0.0465     0.7663     1.9744 H        1  FIFG  0.1000
  16 H2       3.4638     0.3681     4.5270 H        1  FIFG  0.0000
  17 H3       3.2970     1.9976     3.9224 H        1  FIFG  0.0000
  18 H4       3.9702     1.1501     0.3078 H        1  FIFG  0.0000
  19 H5       3.7881     2.5243     1.3739 H        1  FIFG  0.0000
  20 H6      -0.2143     1.5848     4.5804 H        1  FIFG  0.0000
  21 H7       1.2020     1.4016     5.6327 H        1  FIFG  0.0000
  22 H8       1.1207     2.7292     4.4641 H        1  FIFG  0.0000
  23 H9       2.9731     2.9563    -1.1665 H        1  FIFG  0.0000
  24 H10      1.4256     3.7065    -0.6672 H        1  FIFG  0.0000
  25 H11      1.5890     2.9808    -2.2831 H        1  FIFG  0.0000
  26 H12      6.0445     0.7698     1.8390 H        1  FIFG  0.0000
  27 H13      5.7891     0.3334     3.5362 H        1  FIFG  0.0000
  28 H14      5.5281     1.9993     2.9992 H        1  FIFG  0.0000
  29 H15      4.6247    -1.1162     1.2685 H        1  FIFG  0.0000
  30 H16      2.9022    -1.1454     1.5826 H        1  FIFG  0.0000
  31 H17      4.0463    -1.5160     2.8896 H        1  FIFG  0.0000
  32 H18      0.0405    -0.7650     3.9404 H        1  FIFG  0.0000
  33 H19      1.4516    -1.3870     3.1151 H        1  FIFG  0.0000
  34 H20      1.5419    -1.0071     4.8415 H        1  FIFG  0.0000
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1   11 1 
   4    3    4 1 
   5    3    5 1 
   6    4    5 1 
   7    4    9 1 
   8    5    6 1 
   9    5   15 1 
  10    6    7 1 
  11    6   10 1 
  12    6   14 1 
  13    7    8 1 
  14    7   16 1 
  15    7   17 1 
  16    8    9 1 
  17    8   12 1 
  18    8   13 1 
  19    9   18 1 
  20    9   19 1 
  21   10   20 1 
  22   10   21 1 
  23   10   22 1 
  24   11   23 1 
  25   11   24 1 
  26   11   25 1 
  27   12   26 1 
  28   12   27 1 
  29   12   28 1 
  30   13   29 1 
  31   13   30 1 
  32   13   31 1 
  33   14   32 1 
  34   14   33 1 
  35   14   34 1 
@SUBSTRUCTURE
   1  FIFG    1
@COMMENT
COMMENT (1,2-EPOXY-3,3,5,5-TETRAMETHYLCYCLOHEXYL) METHYL SULFOXIDE
@MOLECULE
FIGYID
   11    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.8662     1.8430    -0.0061 C.3      1  UNCH  0.0580
   2 C2       4.2790     1.5040     0.3674 C.3      1  UNCH -0.2000
   3 C3       3.4434     2.3547     1.2806 C.3      1  UNCH -0.2000
   4 N1       1.8553     0.7945     0.0455 N.3      1  UNCH -0.8780
   5 H1       2.7348     2.5707    -0.8042 H        1  UNCH  0.1000
   6 H2       4.5015     0.4917     0.6847 H        1  UNCH  0.1000
   7 H3       5.0790     1.9836    -0.1836 H        1  UNCH  0.1000
   8 H4       3.1048     1.9135     2.2110 H        1  UNCH  0.1000
   9 H5       3.6775     3.4102     1.3479 H        1  UNCH  0.1000
  10 H6       0.9248     1.1943     0.1621 H        1  UNCH  0.3600
  11 H7       1.8317     0.2711    -0.8290 H        1  UNCH  0.3600
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    3 1 
   6    2    6 1 
   7    2    7 1 
   8    3    8 1 
   9    3    9 1 
  10    4   10 1 
  11    4   11 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT AMINOCYCLOPROPANE (AT 170.5 DEG.K)
@MOLECULE
FIHXID
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1      2.2282     9.8832    11.4105 BR       1  UNCH -0.1100
   2 O1       2.9856    11.3607     6.7510 O.3      1  UNCH -0.5600
   3 O2      -0.2082     9.1553     5.2733 O.2      1  UNCH -0.5700
   4 O3       1.5061    13.3810     4.7689 O.3      1  UNCH -0.6800
   5 O4       0.4005     6.0170     8.4602 O.2      1  UNCH -0.5700
   6 O5       2.3172    13.0131     9.0097 O.3      1  UNCH -0.6800
   7 N1       1.4157     9.5533     6.8719 N.3      1  UNCH -0.4691
   8 N2       0.0918     7.6329     6.9045 N.3      1  UNCH -0.4900
   9 C1       1.7530    10.8244     6.2373 C.3      1  UNCH  0.5801
  10 C2       0.4005     8.8121     6.2843 C.2      1  UNCH  0.6900
  11 C3       0.7081    11.9062     6.4738 C.3      1  UNCH  0.0000
  12 C4       1.4989    13.1578     6.1826 C.3      1  UNCH  0.2800
  13 C5       0.7002     7.1208     8.0139 C.2      1  UNCH  0.6156
  14 C6       2.9147    12.8052     6.6493 C.3      1  UNCH  0.2800
  15 C7       1.7500     7.9737     8.6438 C.2      1  UNCH  0.0144
  16 C8       3.2636    13.3985     8.0157 C.3      1  UNCH  0.2800
  17 C9       2.0598     9.1171     8.0152 C.2      1  UNCH -0.0410
  18 C10      2.4329     7.4861     9.8287 C.2      1  UNCH -0.1500
  19 C11      2.6851     8.1408    10.9698 C.2      1  UNCH -0.0400
  20 H1       2.8580     9.7494     8.3908 H        1  UNCH  0.1500
  21 H2       2.7237     6.4364     9.7741 H        1  UNCH  0.1500
  22 H3       3.1875     7.6357    11.7889 H        1  UNCH  0.1500
  23 H4       1.8925    10.6496     5.1622 H        1  UNCH  0.0000
  24 H5       0.3798    11.9003     7.5196 H        1  UNCH  0.0000
  25 H6      -0.1709    11.7804     5.8349 H        1  UNCH  0.0000
  26 H7      -0.6228     7.0684     6.4730 H        1  UNCH  0.3700
  27 H8       1.0928    14.0569     6.6551 H        1  UNCH  0.0000
  28 H9       3.6678    13.1186     5.9175 H        1  UNCH  0.0000
  29 H10      4.2495    13.0559     8.3469 H        1  UNCH  0.0000
  30 H11      3.2742    14.4916     7.9676 H        1  UNCH  0.0000
  31 H12      0.5943    13.5942     4.4996 H        1  UNCH  0.4000
  32 H13      2.4353    12.0549     9.1440 H        1  UNCH  0.4000
@BOND
   1    1   19 1 
   2    2    9 1 
   3    2   14 1 
   4    3   10 2 
   5    4   12 1 
   6    4   31 1 
   7    5   13 2 
   8    6   16 1 
   9    6   32 1 
  10    7    9 1 
  11    7   10 am
  12    7   17 1 
  13    8   10 am
  14    8   13 am
  15    8   26 1 
  16    9   11 1 
  17    9   23 1 
  18   11   12 1 
  19   11   24 1 
  20   11   25 1 
  21   12   14 1 
  22   12   27 1 
  23   13   15 1 
  24   14   16 1 
  25   14   28 1 
  26   15   17 2 
  27   15   18 1 
  28   16   29 1 
  29   16   30 1 
  30   17   20 1 
  31   18   19 2 
  32   18   21 1 
  33   19   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (Z)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE MONOHYDRATE
@MOLECULE
FIKJAK
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       9.6482    -0.1211    -4.2979 C.2      1  UNCH -0.0382
   2 C2      10.9604     0.1611    -4.5059 C.2      1  UNCH -0.0732
   3 C3      11.4446     1.3725    -5.2705 C.3      1  UNCH  0.1382
   4 C4      10.4036     1.9791    -6.2268 C.3      1  UNCH  0.4000
   5 C5       9.0679     2.1378    -5.4758 C.3      1  UNCH  0.0000
   6 C6       8.5273     0.8363    -4.8153 C.3      1  UNCH  0.5382
   7 C7      11.9867    -0.7064    -4.0073 C.1      1  UNCH  0.4921
   8 C8      10.8759     3.3186    -6.6383 C.1      1  UNCH  0.3571
   9 C9      10.2608     1.1254    -7.4200 C.1      1  UNCH  0.3571
  10 C10      7.6751     0.1113    -5.7883 C.1      1  UNCH  0.3571
  11 C11      7.7006     1.2527    -3.6528 C.1      1  UNCH  0.3571
  12 N1       9.2383    -1.2744    -3.6307 N.3      1  UNCH -0.9000
  13 N2      12.8180    -1.3941    -3.5848 N.1      1  UNCH -0.5571
  14 N3      11.2427     4.3833    -6.9151 N.1      1  UNCH -0.5571
  15 N4      10.1540     0.4241    -8.3361 N.1      1  UNCH -0.5571
  16 N5       6.9899    -0.4102    -6.5663 N.1      1  UNCH -0.5571
  17 N6       7.0833     1.5978    -2.7321 N.1      1  UNCH -0.5571
  18 H1       9.9402    -1.8077    -3.1123 H        1  UNCH  0.4000
  19 H2       8.3361    -1.2702    -3.1507 H        1  UNCH  0.4000
  20 H3      11.7610     2.1203    -4.5281 H        1  UNCH  0.0000
  21 H4      12.3506     1.1101    -5.8374 H        1  UNCH  0.0000
  22 H5       8.3052     2.5701    -6.1427 H        1  UNCH  0.0000
  23 H6       9.2178     2.8989    -4.6921 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1   12 1 
   4    2    3 1 
   5    2    7 1 
   6    3    4 1 
   7    3   20 1 
   8    3   21 1 
   9    4    5 1 
  10    4    8 1 
  11    4    9 1 
  12    5    6 1 
  13    5   22 1 
  14    5   23 1 
  15    6   10 1 
  16    6   11 1 
  17    7   13 3 
  18    8   14 3 
  19    9   15 3 
  20   10   16 3 
  21   11   17 3 
  22   12   18 1 
  23   12   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,4,4,6,6-PENTACYANOCYCLOHEXENAMINE
@MOLECULE
FIKZOO10
   19    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.9435     3.4600    -0.4874 C.2      1  FIKJ  0.0284
   2 C2      -0.1387     2.5679    -0.5074 C.2      1  FIKJ -0.1500
   3 C3      -1.3169     2.8926    -1.1845 C.2      1  FIKJ -0.1500
   4 C4      -1.4249     4.1106    -1.8519 C.2      1  FIKJ -0.1500
   5 C5      -0.3568     5.0050    -1.8429 C.2      1  FIKJ -0.1500
   6 C6       0.8214     4.6818    -1.1648 C.2      1  FIKJ -0.1500
   7 C7       2.1807     3.1104     0.2152 C.2      1  FIKJ  0.0806
   8 C8       2.8714     3.9121     1.0392 C.2      1  FIKJ -0.0490
   9 C9       3.9039     1.6433     0.7847 C.2      1  FIKJ  0.5810
  10 N1       2.7440     1.8642     0.0798 N.3      1  FIKJ -0.5390
  11 S1       4.2819     3.1140     1.6800 S.3      1  FIKJ -0.2420
  12 S2       4.7613     0.2302     0.7629 S.2      1  FIKJ -0.3800
  13 H1      -0.0824     1.6177     0.0192 H        1  FIKJ  0.1500
  14 H2      -2.1514     2.1958    -1.1877 H        1  FIKJ  0.1500
  15 H3      -2.3416     4.3631    -2.3790 H        1  FIKJ  0.1500
  16 H4      -0.4388     5.9541    -2.3668 H        1  FIKJ  0.1500
  17 H5       1.6467     5.3904    -1.1835 H        1  FIKJ  0.1500
  18 H6       2.6122     4.9273     1.3061 H        1  FIKJ  0.1500
  19 H7       2.3578     1.1528    -0.5263 H        1  FIKJ  0.3700
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2   13 1 
   6    3    4 2 
   7    3   14 1 
   8    4    5 1 
   9    4   15 1 
  10    5    6 2 
  11    5   16 1 
  12    6   17 1 
  13    7    8 2 
  14    7   10 1 
  15    8   11 1 
  16    8   18 1 
  17    9   10 1 
  18    9   11 1 
  19    9   12 2 
  20   10   19 1 
@SUBSTRUCTURE
   1  FIKJ    1
@COMMENT
COMMENT 4-PHENYLTHIAZOLE-2(3H)-THIONE
@MOLECULE
FILGEM
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.2136     1.2432    13.2799 C.2      1  UNCH -0.0284
   2 C2       1.1018     1.5455    13.3789 C.2      1  UNCH -0.0292
   3 C3       1.5980    -0.6067    14.4370 C.2      1  UNCH  0.6156
   4 C4       0.1557    -0.9470    14.3325 C.2      1  UNCH  0.0794
   5 C5      -0.6757    -0.0479    13.7789 C.2      1  UNCH -0.1500
   6 C6       1.7610     2.8206    12.9224 C.3      1  UNCH  0.1382
   7 C7      -0.3086    -2.1979    14.8129 C.1      1  UNCH  0.4921
   8 C8      -1.1691     2.1935    12.6810 C.2      1  UNCH  0.0284
   9 C9      -1.4421     2.1518    11.3130 C.2      1  UNCH -0.1500
  10 C10     -2.3560     3.0569    10.8011 C.2      1  UNCH  0.1600
  11 C11     -2.7262     3.9899    12.8723 C.2      1  UNCH  0.1600
  12 C12     -1.8296     3.1279    13.4801 C.2      1  UNCH -0.1500
  13 N1       1.9625     0.6254    13.9472 N.3      1  UNCH -0.5390
  14 N2      -0.7491    -3.2046    15.1876 N.1      1  UNCH -0.5571
  15 N3      -3.0015     3.9756    11.5507 N.2      1  UNCH -0.6200
  16 O1       2.4259    -1.3661    14.9271 O.2      1  UNCH -0.5700
  17 H1       2.9506     0.8407    14.0269 H        1  UNCH  0.3700
  18 H2      -1.7387    -0.2624    13.6855 H        1  UNCH  0.1500
  19 H3       2.5289     2.5989    12.1731 H        1  UNCH  0.0000
  20 H4       1.0675     3.5374    12.4756 H        1  UNCH  0.0000
  21 H5       2.2433     3.3185    13.7707 H        1  UNCH  0.0000
  22 H6      -0.9576     1.4363    10.6574 H        1  UNCH  0.1500
  23 H7      -2.6019     3.0677     9.7429 H        1  UNCH  0.1500
  24 H8      -3.2645     4.7371    13.4489 H        1  UNCH  0.1500
  25 H9      -1.6532     3.1890    14.5486 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    8 1 
   4    2    6 1 
   5    2   13 1 
   6    3    4 1 
   7    3   13 am
   8    3   16 2 
   9    4    5 2 
  10    4    7 1 
  11    5   18 1 
  12    6   19 1 
  13    6   20 1 
  14    6   21 1 
  15    7   14 3 
  16    8    9 2 
  17    8   12 1 
  18    9   10 1 
  19    9   22 1 
  20   10   15 2 
  21   10   23 1 
  22   11   12 2 
  23   11   15 1 
  24   11   24 1 
  25   12   25 1 
  26   13   17 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-CYANO-2-METHYL-(3,4'-BIPYRIDIN)-6(1H)-ONE (INOTROPIC CARD
@MOLECULE
FILNOD
   24    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       8.4312     6.6818     1.4450 S.2      1  UNCH  0.4980
   2 O1       9.1655     5.7733     0.5057 O.2      1  UNCH -0.5000
   3 O2      10.1883     6.1464     3.2192 O.3      1  UNCH -0.3000
   4 N1       9.3629     7.2373     2.7309 N.3      1  UNCH -0.4320
   5 C1      10.2094     8.4294     2.4604 C.3      1  UNCH  0.4135
   6 C2       9.4778     9.1502     1.3471 C.2      1  UNCH -0.1435
   7 C3       9.6657    10.4544     0.8981 C.2      1  UNCH -0.1500
   8 C4       8.9175    10.9083    -0.1914 C.2      1  UNCH -0.1500
   9 C5       7.9999    10.0626    -0.8294 C.2      1  UNCH -0.1500
  10 C6       7.8153     8.7540    -0.3805 C.2      1  UNCH -0.1500
  11 C7       8.5541     8.3150     0.7099 C.2      1  UNCH  0.0640
  12 C8      10.2885     9.2593     3.7471 C.3      1  UNCH  0.0000
  13 C9      11.6297     8.0875     1.9640 C.3      1  UNCH  0.0000
  14 H1       9.6937     5.8696     4.0109 H        1  UNCH  0.4000
  15 H2      10.3895    11.1126     1.3692 H        1  UNCH  0.1500
  16 H3       9.0564    11.9235    -0.5566 H        1  UNCH  0.1500
  17 H4       7.4333    10.4268    -1.6833 H        1  UNCH  0.1500
  18 H5       7.1120     8.0936    -0.8782 H        1  UNCH  0.1500
  19 H6       9.2935     9.5728     4.0861 H        1  UNCH  0.0000
  20 H7      10.8824    10.1692     3.6031 H        1  UNCH  0.0000
  21 H8      10.7549     8.6899     4.5596 H        1  UNCH  0.0000
  22 H9      11.6091     7.4489     1.0728 H        1  UNCH  0.0000
  23 H10     12.1839     8.9953     1.6958 H        1  UNCH  0.0000
  24 H11     12.2142     7.5714     2.7341 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1   11 1 
   4    3    4 1 
   5    3   14 1 
   6    4    5 1 
   7    5    6 1 
   8    5   12 1 
   9    5   13 1 
  10    6    7 2 
  11    6   11 1 
  12    7    8 1 
  13    7   15 1 
  14    8    9 2 
  15    8   16 1 
  16    9   10 1 
  17    9   17 1 
  18   10   11 2 
  19   10   18 1 
  20   12   19 1 
  21   12   20 1 
  22   12   21 1 
  23   13   22 1 
  24   13   23 1 
  25   13   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-HYDROXY-3,3-DIMETHYL-2,3-DIHYDRO-1,2-BENZOTHIAZOLE-1-OXID
@MOLECULE
FINBIN
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -3.1500    12.5977     4.0427 CL       1  UNCH -0.2900
   2 CL2     -2.8978    10.6911     1.8517 CL       1  UNCH -0.2900
   3 CL3     -5.3318    10.7965     3.4308 CL       1  UNCH -0.2900
   4 CL4      1.3918     9.6150     2.3751 CL       1  UNCH -0.2900
   5 CL5      1.8028     7.8032     4.6218 CL       1  UNCH -0.2900
   6 CL6      0.8292     6.7908     2.0809 CL       1  UNCH -0.2900
   7 CL7     -2.4731    10.6918     8.0103 CL       1  UNCH -0.2900
   8 CL8      0.4325    10.4746     7.9110 CL       1  UNCH -0.2900
   9 CL9     -1.1382     8.3624     9.1155 CL       1  UNCH -0.2900
  10 P1      -2.7763     7.2510     4.9377 P        1  UNCH  0.3030
  11 P2      -1.0477     9.9499     4.8182 P        1  UNCH -0.5007
  12 O1      -3.4171     8.5333     4.1804 O.3      1  UNCH -0.3810
  13 O2      -1.3294     7.1974     4.2082 O.3      1  UNCH -0.3810
  14 O3      -2.3504     7.9457     6.3393 O.3      1  UNCH -0.3810
  15 C1      -2.9749     9.8622     4.5306 C.3      1  UNCH  0.4469
  16 C2      -0.7624     8.4066     3.6600 C.3      1  UNCH  0.4469
  17 C3      -1.1872     8.7995     6.3871 C.3      1  UNCH  0.4469
  18 C4      -3.5322    10.9184     3.5152 C.3      1  UNCH  0.8700
  19 C5       0.7284     8.1771     3.2335 C.3      1  UNCH  0.8700
  20 C6      -1.1081     9.5538     7.7589 C.3      1  UNCH  0.8700
  21 H1      -3.4323    10.1072     5.4959 H        1  UNCH  0.0000
  22 H2      -1.3068     8.6236     2.7339 H        1  UNCH  0.0000
  23 H3      -0.3088     8.1448     6.3564 H        1  UNCH  0.0000
@BOND
   1    1   18 1 
   2    2   18 1 
   3    3   18 1 
   4    4   19 1 
   5    5   19 1 
   6    6   19 1 
   7    7   20 1 
   8    8   20 1 
   9    9   20 1 
  10   10   12 1 
  11   10   13 1 
  12   10   14 1 
  13   11   15 1 
  14   11   16 1 
  15   11   17 1 
  16   12   15 1 
  17   13   16 1 
  18   14   17 1 
  19   15   18 1 
  20   15   21 1 
  21   16   19 1 
  22   16   22 1 
  23   17   20 1 
  24   17   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,6,7-TRIS(TRICHLOROMETHYL)-1,4-DIPHOSPHA-3,5,8-TRIOXABICYC
@MOLECULE
FINPEX
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -1.7190     3.6282     8.8078 O.3      1  CHGB -0.6500
   2 O2      -1.0985     3.0196     6.7527 O.2      1  CHGB -0.5700
   3 O3      -0.6845    -1.7611     8.8449 O.3      1  CHGB -0.6800
   4 N1      -0.3226     0.4576     7.6174 N.3      1  CHGB -0.8220
   5 C1      -1.2923     1.2171     8.4636 C.3      1  CHGB  0.5250
   6 C2      -2.6359     0.4555     8.6172 C.3      1  CHGB  0.0000
   7 C3      -2.1166    -0.1448     9.9480 C.3      1  CHGB  0.0000
   8 C4      -1.0421     0.9727     9.9749 C.3      1  CHGB  0.0000
   9 C5      -1.3645     2.6891     7.9045 C.2      1  CHGB  0.6670
  10 C6      -1.6246    -1.5893     9.9137 C.3      1  CHGB  0.2800
  11 H1      -3.5022     1.1154     8.7500 H        1  CHGB  0.0000
  12 H2      -2.8797    -0.2645     7.8296 H        1  CHGB  0.0000
  13 H3      -2.8447    -0.0404    10.7636 H        1  CHGB  0.0000
  14 H4      -1.3172     1.8136    10.6223 H        1  CHGB  0.0000
  15 H5      -0.0320     0.6549    10.2531 H        1  CHGB  0.0000
  16 H6      -1.1297    -1.8495    10.8546 H        1  CHGB  0.0000
  17 H7      -2.4612    -2.2758     9.7502 H        1  CHGB  0.0000
  18 H8      -0.4294    -2.7098     8.8949 H        1  CHGB  0.4000
  19 H9       0.6351     0.8144     7.7054 H        1  CHGB  0.4500
  20 H10     -0.5745     0.5105     6.6211 H        1  CHGB  0.4500
  21 H11     -0.3095    -0.5460     7.8966 H        1  CHGB  0.4500
  22 H12     -1.7279     4.4895     8.3302 H        1  CHGB  0.5000
@BOND
   1    1    9 1 
   2    1   22 1 
   3    2    9 2 
   4    3   10 1 
   5    3   18 1 
   6    4    5 1 
   7    4   19 1 
   8    4   20 1 
   9    4   21 1 
  10    5    6 1 
  11    5    8 1 
  12    5    9 1 
  13    6    7 1 
  14    6   11 1 
  15    6   12 1 
  16    7    8 1 
  17    7   10 1 
  18    7   13 1 
  19    8   14 1 
  20    8   15 1 
  21   10   16 1 
  22   10   17 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT CIS-1-AMMINO-3-HYDROXYMETHYL-CYCLOBUTANE-1-CARBOXYLIC ACID
@MOLECULE
FITGIY
   28    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.2205    -0.3064     2.2550 N.2      1  UNCH -0.6960
   2 C1      -0.4425    -1.5924     2.2286 C.2      1  UNCH  0.3746
   3 C2      -1.8496    -2.1119     2.1954 C.3      1  UNCH  0.0610
   4 C3       0.7225    -2.4848     2.2525 C.2      1  UNCH  0.0288
   5 C4       0.8190    -3.9444     2.2740 C.2      1  UNCH  0.7056
   6 O1       1.8305    -4.5584     2.5857 O.2      1  UNCH -0.5700
   7 O2      -0.3532    -4.5082     1.8967 O.3      1  UNCH -0.4300
   8 C5      -0.3422    -5.9415     1.8765 C.3      1  UNCH  0.2800
   9 C6      -1.7161    -6.4163     1.4458 C.3      1  UNCH  0.0000
  10 C7       1.7519    -1.6301     2.2962 C.2      1  UNCH -0.0382
  11 N2       3.1085    -1.8997     2.3883 N.3      1  UNCH -0.9000
  12 C8       1.2448    -0.2016     2.2841 C.3      1  UNCH  0.6642
  13 C9       1.7043     0.5825     1.0584 C.3      1  UNCH  0.0000
  14 O3       1.7258     0.4462     3.4471 O.3      1  UNCH -0.6800
  15 H1      -2.0096    -2.8192     3.0134 H        1  UNCH  0.0000
  16 H2      -2.5578    -1.2860     2.3122 H        1  UNCH  0.0000
  17 H3      -2.0413    -2.5987     1.2355 H        1  UNCH  0.0000
  18 H4      -0.1154    -6.3239     2.8780 H        1  UNCH  0.0000
  19 H5       0.4125    -6.2952     1.1652 H        1  UNCH  0.0000
  20 H6      -1.9662    -6.0237     0.4546 H        1  UNCH  0.0000
  21 H7      -2.4839    -6.0505     2.1356 H        1  UNCH  0.0000
  22 H8      -1.7598    -7.5085     1.4148 H        1  UNCH  0.0000
  23 H9       3.2992    -2.8503     2.7168 H        1  UNCH  0.4000
  24 H10      3.5782    -1.1971     2.9643 H        1  UNCH  0.4000
  25 H11      2.7944     0.6946     1.0429 H        1  UNCH  0.0000
  26 H12      1.2861     1.5959     1.0736 H        1  UNCH  0.0000
  27 H13      1.3896     0.1034     0.1247 H        1  UNCH  0.0000
  28 H14      0.9608     0.9806     3.7210 H        1  UNCH  0.4000
@BOND
   1    1    2 2 
   2    1   12 1 
   3    2    3 1 
   4    2    4 1 
   5    3   15 1 
   6    3   16 1 
   7    3   17 1 
   8    4    5 1 
   9    4   10 2 
  10    5    6 2 
  11    5    7 1 
  12    7    8 1 
  13    8    9 1 
  14    8   18 1 
  15    8   19 1 
  16    9   20 1 
  17    9   21 1 
  18    9   22 1 
  19   10   11 1 
  20   10   12 1 
  21   11   23 1 
  22   11   24 1 
  23   12   13 1 
  24   12   14 1 
  25   13   25 1 
  26   13   26 1 
  27   13   27 1 
  28   14   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT ETHYL 3-AMINO-2-HYDROXY-2,5-DIMETHYL-2H-PYRROLE-4-CARBOXYLA
@MOLECULE
FITSEG
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       5.8489     2.2335     3.9648 C.3      1  UNCH  0.0050
   2 C2       6.4483     2.2335     2.6641 C.1      1  UNCH  0.4521
   3 N1       6.9011     2.2335     1.5979 N.1      1  UNCH -0.5571
   4 C3       4.5532     1.4787     4.1603 C.3      1  UNCH  0.0050
   5 C4       4.3831     0.7318     5.3721 C.1      1  UNCH  0.4521
   6 N2       4.2609     0.1199     6.3478 N.1      1  UNCH -0.5571
   7 H1       6.5597     2.2335     4.7871 H        1  UNCH  0.1000
   8 H2       4.1132     1.0039     3.2874 H        1  UNCH  0.1000
   9 C3B      4.5532     2.9883     4.1603 C.3      1  UNCH  0.0050
  10 C4B      4.3831     3.7352     5.3721 C.1      1  UNCH  0.4521
  11 H2B      4.1132     3.4631     3.2874 H        1  UNCH  0.1000
  12 N2B      4.2609     4.3471     6.3478 N.1      1  UNCH -0.5571
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    7 1 
   4    1    9 1 
   5    2    3 3 
   6    4    5 1 
   7    4    8 1 
   8    4    9 1 
   9    5    6 3 
  10    9   10 1 
  11    9   11 1 
  12   10   12 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRANS-CYCLOPROPANE-1,2,3-TRICARBONITRILE (FOR STEREOISOMER
@MOLECULE
FITTIL
   19    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       3.4312     2.0183     0.0829 N.2      1  FITT -0.6200
   2 C1       2.9252     1.1708    -0.8379 C.2      1  FITT  0.5210
   3 N2       2.0390     0.2030    -0.6034 N.2      1  FITT -0.1560
   4 C2       1.6236     0.0713     0.7013 C.2      1  FITT  0.5342
   5 C3       2.1249     0.9215     1.6699 C.2      1  FITT -0.1516
   6 C4       3.0400     1.9126     1.3669 C.2      1  FITT  0.4100
   7 N3       1.5267     0.4961     2.8296 N.3      1  FITT  0.0332
   8 C5       0.7023    -0.5515     2.5101 C.2      1  FITT  0.0365
   9 N4       0.7401    -0.8283     1.2236 N.2      1  FITT -0.5653
  10 N5       3.5773     2.7747     2.2889 N.3      1  FITT -0.9000
  11 C6       1.5348    -0.6800    -1.6415 C.3      1  FITT  0.4880
  12 H1       3.2818     1.3025    -1.8561 H        1  FITT  0.1500
  13 H2       1.6775     0.8723     3.7578 H        1  FITT  0.2700
  14 H3       4.1073     3.5381     1.8778 H        1  FITT  0.4000
  15 H4       3.0703     3.0025     3.1318 H        1  FITT  0.4000
  16 H5       0.1088    -1.0681     3.2568 H        1  FITT  0.1500
  17 H6       1.9589    -0.3995    -2.6085 H        1  FITT  0.0000
  18 H7       1.8279    -1.7019    -1.3880 H        1  FITT  0.0000
  19 H8       0.4466    -0.5821    -1.6715 H        1  FITT  0.0000
@BOND
   1    1    6 2 
   2    1    2 am
   3    2   12 1 
   4    2    3 2 
   5    3   11 1 
   6    3    4 1 
   7    4    9 1 
   8    4    5 2 
   9    5    7 1 
  10    5    6 1 
  11    6   10 am
  12    7   13 1 
  13    7    8 am
  14    8   16 1 
  15    8    9 2 
  16   10   15 1 
  17   10   14 1 
  18   11   19 1 
  19   11   18 1 
  20   11   17 1 
@SUBSTRUCTURE
   1  FITT    1
@COMMENT
COMMENT 3-METHYLADENINE HYDROCHLORIDE
@MOLECULE
FIVNUT
   32    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       1.9348     3.6119     3.0533 S.2      1  UNCH -0.3800
   2 O1       5.8247     0.7641     2.7663 O.2      1  UNCH -0.5700
   3 N1       5.3405     2.8631    -0.6533 N.3      1  UNCH -0.5691
   4 N2       2.9481     1.2269     3.4644 N.3      1  UNCH -0.8000
   5 N3       4.1755     4.6790     6.1871 N.1      1  UNCH -0.5571
   6 C1       5.2942     3.4949     0.5797 C.2      1  UNCH -0.0500
   7 C2       5.4841     2.8920     1.7656 C.2      1  UNCH -0.1238
   8 C3       5.7474     1.4182     1.7284 C.2      1  UNCH  0.5412
   9 C4       5.8811     0.7578     0.3968 C.2      1  UNCH -0.1238
  10 C5       5.6706     1.5179    -0.6874 C.2      1  UNCH -0.0500
  11 C6       5.1715     3.6269    -1.8930 C.3      1  UNCH  0.3691
  12 C7       5.4335     3.6304     3.0916 C.3      1  UNCH  0.1382
  13 C8       4.4850     3.0167     4.1609 C.3      1  UNCH  0.2610
  14 C9       6.8668     3.7739     3.6340 C.3      1  UNCH  0.0000
  15 C10      3.1394     2.5786     3.5809 C.2      1  UNCH  0.3790
  16 C11      4.2880     3.9481     5.2919 C.1      1  UNCH  0.3571
  17 C12      6.2244    -0.6930     0.3667 C.3      1  UNCH  0.1382
  18 H1       2.1082     0.8876     3.0084 H        1  UNCH  0.3700
  19 H2       3.7266     0.5724     3.5380 H        1  UNCH  0.3700
  20 H3       5.0890     4.5616     0.5213 H        1  UNCH  0.1500
  21 H4       5.7464     1.0991    -1.6878 H        1  UNCH  0.1500
  22 H5       4.4702     4.4573    -1.7537 H        1  UNCH  0.0000
  23 H6       4.7732     2.9967    -2.6960 H        1  UNCH  0.0000
  24 H7       6.1349     4.0349    -2.2162 H        1  UNCH  0.0000
  25 H8       5.0829     4.6535     2.8870 H        1  UNCH  0.0000
  26 H9       4.9660     2.1265     4.5877 H        1  UNCH  0.0000
  27 H10      7.2827     2.8076     3.9396 H        1  UNCH  0.0000
  28 H11      6.8970     4.4400     4.5025 H        1  UNCH  0.0000
  29 H12      7.5333     4.2015     2.8761 H        1  UNCH  0.0000
  30 H13      6.3013    -1.0703    -0.6585 H        1  UNCH  0.0000
  31 H14      7.1861    -0.8698     0.8591 H        1  UNCH  0.0000
  32 H15      5.4566    -1.2804     0.8806 H        1  UNCH  0.0000
@BOND
   1    1   15 2 
   2    2    8 2 
   3    3    6 1 
   4    3   10 1 
   5    3   11 1 
   6    4   15 1 
   7    4   18 1 
   8    4   19 1 
   9    5   16 3 
  10    6    7 2 
  11    6   20 1 
  12    7    8 1 
  13    7   12 1 
  14    8    9 1 
  15    9   10 2 
  16    9   17 1 
  17   10   21 1 
  18   11   22 1 
  19   11   23 1 
  20   11   24 1 
  21   12   13 1 
  22   12   14 1 
  23   12   25 1 
  24   13   15 1 
  25   13   16 1 
  26   13   26 1 
  27   14   27 1 
  28   14   28 1 
  29   14   29 1 
  30   17   30 1 
  31   17   31 1 
  32   17   32 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-(1,5-DIMETHYL-4(1H)-PYRIDON-3-YL)-2-CYANO-N-BUTANETHIOAMI
@MOLECULE
FIVRAD
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -0.9773    11.4960     4.0923 S.3      1  FIVR  0.1807
   2 O1       1.5545     7.6267     0.6164 O.2      1  FIVR -0.5700
   3 N1       0.0331    10.4846     3.2732 N.2      1  FIVR -0.5095
   4 N2      -0.0794     8.8138     1.5734 N.3      1  FIVR -0.4930
   5 N3       2.0944     8.9525     2.3912 N.3      1  FIVR -0.7301
   6 C1      -0.6688     9.7524     2.4082 C.2      1  FIVR  0.3518
   7 C2      -2.0984    10.0146     2.3795 C.2      1  FIVR  0.0000
   8 C3      -2.4218    11.0065     3.3091 C.2      1  FIVR  0.0400
   9 C4      -3.7365    11.4635     3.5016 C.2      1  FIVR -0.1500
  10 C5      -4.7546    10.8998     2.7301 C.2      1  FIVR -0.1500
  11 C6      -4.4710     9.9112     1.7965 C.2      1  FIVR -0.1500
  12 C7      -3.1577     9.4629     1.6130 C.2      1  FIVR -0.1500
  13 C8       1.2241     8.4325     1.4848 C.2      1  FIVR  0.6900
  14 C9       3.5213     8.7520     2.2821 C.3      1  FIVR  0.3001
  15 C10      4.2293     9.1099     3.5841 C.3      1  FIVR  0.0000
  16 C11      5.7387     8.9042     3.4717 C.3      1  FIVR  0.0000
  17 C12      6.4477     9.2610     4.7685 C.3      1  FIVR  0.0000
  18 H1      -0.6741     8.3466     0.9068 H        1  FIVR  0.3700
  19 H2       1.7537     9.7762     2.8806 H        1  FIVR  0.3700
  20 H3      -3.9585    12.2361     4.2321 H        1  FIVR  0.1500
  21 H4      -5.7799    11.2390     2.8634 H        1  FIVR  0.1500
  22 H5      -5.2750     9.4804     1.2032 H        1  FIVR  0.1500
  23 H6      -2.9632     8.6867     0.8776 H        1  FIVR  0.1500
  24 H7       3.8787     9.3818     1.4596 H        1  FIVR  0.0000
  25 H8       3.7137     7.7077     2.0109 H        1  FIVR  0.0000
  26 H9       4.0155    10.1542     3.8449 H        1  FIVR  0.0000
  27 H10      3.8297     8.4950     4.4003 H        1  FIVR  0.0000
  28 H11      5.9545     7.8594     3.2197 H        1  FIVR  0.0000
  29 H12      6.1395     9.5232     2.6606 H        1  FIVR  0.0000
  30 H13      6.2785    10.3098     5.0324 H        1  FIVR  0.0000
  31 H14      6.0922     8.6368     5.5945 H        1  FIVR  0.0000
  32 H15      7.5264     9.1063     4.6657 H        1  FIVR  0.0000
@BOND
   1    1    8 1 
   2    1    3 1 
   3    2   13 2 
   4    3    6 2 
   5    4   18 1 
   6    4   13 am
   7    4    6 am
   8    5   19 1 
   9    5   14 1 
  10    5   13 am
  11    6    7 1 
  12    7   12 1 
  13    7    8 2 
  14    8    9 1 
  15    9   20 1 
  16    9   10 2 
  17   10   21 1 
  18   10   11 1 
  19   11   22 1 
  20   11   12 2 
  21   12   23 1 
  22   14   25 1 
  23   14   24 1 
  24   14   15 1 
  25   15   27 1 
  26   15   26 1 
  27   15   16 1 
  28   16   29 1 
  29   16   28 1 
  30   16   17 1 
  31   17   32 1 
  32   17   31 1 
  33   17   30 1 
@SUBSTRUCTURE
   1  FIVR    1
@COMMENT
COMMENT 1-N-BUTYL-3-(1,2-BENZISOTHIAZOL-3-YL)UREA (PHYTOCIDAL AGENT
@MOLECULE
FIXPIL
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       5.0484     1.2049     0.5083 C.2      1  FIXP  0.3870
   2 C2       4.1838     0.5252     1.3661 C.2      1  FIXP -0.1500
   3 C3       2.8455     0.9198     1.4489 C.2      1  FIXP -0.1500
   4 C4       2.3697     1.9924     0.6828 C.2      1  FIXP -0.1435
   5 C5       3.2566     2.6904    -0.1465 C.2      1  FIXP -0.1500
   6 C6       4.5952     2.3018    -0.2341 C.2      1  FIXP -0.1500
   7 C7       7.0882    -0.3713     0.5402 C.2      1  FIXP  0.2470
   8 C8       8.4484    -0.0730     0.6217 C.2      1  FIXP -0.0840
   9 C9       6.4473    -1.6665     0.4683 C.2      1  FIXP  0.5950
  10 C10      0.9374     2.4294     0.7994 C.3      1  FIXP  0.1435
  11 C11      7.2284    -2.9105     0.8128 C.3      1  FIXP  0.0610
  12 N1       6.4530     0.8431     0.4441 N.2      1  FIXP  0.2410
  13 N2       7.2594     1.8754     0.3901 N.2      1  FIXP -0.0819
  14 O1       8.5277     1.3167     0.5189 O.3      1  FIXP -0.0191
  15 O2       9.4818    -0.6964     0.7283 O.3      1  FIXP -0.7760
  16 O3       5.2722    -1.7708     0.1081 O.2      1  FIXP -0.5700
  17 H1       4.5225    -0.2918     1.9951 H        1  FIXP  0.1500
  18 H2       2.1731     0.3854     2.1191 H        1  FIXP  0.1500
  19 H3       2.9068     3.5405    -0.7307 H        1  FIXP  0.1500
  20 H4       5.2607     2.8522    -0.8943 H        1  FIXP  0.1500
  21 H5       0.2863     1.5772     1.0205 H        1  FIXP  0.0000
  22 H6       0.8366     3.1696     1.5991 H        1  FIXP  0.0000
  23 H7       0.5866     2.8712    -0.1392 H        1  FIXP  0.0000
  24 H8       7.6988    -2.8065     1.7941 H        1  FIXP  0.0000
  25 H9       7.9762    -3.1123     0.0418 H        1  FIXP  0.0000
  26 H10      6.5448    -3.7641     0.8599 H        1  FIXP  0.0000
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1   12 1 
   4    2    3 1 
   5    2   17 1 
   6    3    4 2 
   7    3   18 1 
   8    4    5 1 
   9    4   10 1 
  10    5    6 2 
  11    5   19 1 
  12    6   20 1 
  13    7    8 2 
  14    7    9 1 
  15    7   12 1 
  16    8   14 1 
  17    8   15 1 
  18    9   11 1 
  19    9   16 2 
  20   10   21 1 
  21   10   22 1 
  22   10   23 1 
  23   11   24 1 
  24   11   25 1 
  25   11   26 1 
  26   12   13 2 
  27   13   14 1 
@SUBSTRUCTURE
   1  FIXP    1
@COMMENT
COMMENT 4-ACETYL-3-(P-TOLYL)SYDNONE
@MOLECULE
FIYBIY
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.8736     2.9588     0.7491 S.3      1  FIYB  1.1433
   2 O1       1.0726     1.6584     0.1414 O.3      1  FIYB -0.6500
   3 O2      -0.7561     4.8572    -1.7034 O.2      1  FIYB -0.5700
   4 O3       1.1857     5.4699    -0.7407 O.3      1  FIYB -0.4300
   5 N1      -0.2174     3.9607     0.3549 N.3      1  FIYB -1.0195
   6 C1       0.7468     2.6933     2.5084 C.2      1  FIYB -0.0090
   7 C2       1.3313     1.5509     3.0644 C.2      1  FIYB -0.1500
   8 C3       1.2508     1.3370     4.4405 C.2      1  FIYB -0.1500
   9 C4       0.5843     2.2556     5.2525 C.2      1  FIYB -0.1500
  10 C5      -0.0103     3.3870     4.6917 C.2      1  FIYB -0.1500
  11 C6       0.0657     3.6088     3.3163 C.2      1  FIYB -0.1500
  12 C7       0.0130     4.7593    -0.7599 C.2      1  FIYB  1.1500
  13 C8       2.0522     5.3191     0.4038 C.3      1  FIYB  0.2800
  14 C9       2.4062     3.8531     0.5903 C.3      1  FIYB  0.1052
  15 C10      3.3019     6.1488     0.1416 C.3      1  FIYB  0.0000
  16 H1       1.8393     0.8207     2.4380 H        1  FIYB  0.1500
  17 H2       1.6982     0.4486     4.8799 H        1  FIYB  0.1500
  18 H3       0.5157     2.0821     6.3240 H        1  FIYB  0.1500
  19 H4      -0.5441     4.0902     5.3268 H        1  FIYB  0.1500
  20 H5      -0.4199     4.4839     2.8918 H        1  FIYB  0.1500
  21 H6       1.5431     5.7311     1.2846 H        1  FIYB  0.0000
  22 H7       3.0364     3.6755     1.4650 H        1  FIYB  0.0000
  23 H8       2.9060     3.4534    -0.2991 H        1  FIYB  0.0000
  24 H9       3.0353     7.1997    -0.0148 H        1  FIYB  0.0000
  25 H10      4.0028     6.0874     0.9795 H        1  FIYB  0.0000
  26 H11      3.8115     5.8159    -0.7695 H        1  FIYB  0.0000
@BOND
   1    1   14 1 
   2    1    6 1 
   3    1    5 1 
   4    1    2 1 
   5    3   12 2 
   6    4   13 1 
   7    4   12 1 
   8    5   12 am
   9    6   11 1 
  10    6    7 2 
  11    7   16 1 
  12    7    8 1 
  13    8   17 1 
  14    8    9 2 
  15    9   18 1 
  16    9   10 1 
  17   10   19 1 
  18   10   11 2 
  19   11   20 1 
  20   13   21 1 
  21   13   15 1 
  22   13   14 1 
  23   14   23 1 
  24   14   22 1 
  25   15   26 1 
  26   15   25 1 
  27   15   24 1 
@SUBSTRUCTURE
   1  FIYB    1
@COMMENT
COMMENT 6-METHYL-4-PHENYL-1,4,3-OXATHIAZIN-2(6H)-ONE 4-OXIDE
@MOLECULE
FIZGEA
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       6.6764     3.1648     2.9826 S.2      1  FIZG  0.0230
   2 C1       7.3223     4.1506     1.6439 C.2      1  FIZG  0.1960
   3 C2       7.4907     5.4294     1.9996 C.2      1  FIZG  0.1400
   4 C3       7.0761     5.7031     3.3645 C.2      1  FIZG  0.1400
   5 C4       6.5993     4.6253     3.9992 C.2      1  FIZG  0.1960
   6 CL1      7.6386     3.3930     0.1607 CL       1  FIZG -0.1400
   7 CL2      8.1107     6.6418     0.9609 CL       1  FIZG -0.1400
   8 CL3      7.2024     7.2576     4.0725 CL       1  FIZG -0.1400
   9 CL4      6.0646     4.4738     5.6008 CL       1  FIZG -0.1400
  10 N1       5.2479     2.5412     2.6065 N.2      1  FIZG -0.2730
  11 S2       3.9393     3.6182     2.3635 S.3      1  FIZG  1.4470
  12 O1       3.3694     3.9729     3.6477 O.3      1  FIZG -0.6500
  13 O2       4.3233     4.6485     1.4171 O.3      1  FIZG -0.6500
  14 C5       2.7931     2.5379     1.5418 C.2      1  FIZG -0.0090
  15 C6       1.8236     1.8608     2.2854 C.2      1  FIZG -0.1500
  16 C7       0.9145     1.0283     1.6306 C.2      1  FIZG -0.1500
  17 C8       0.9710     0.8685     0.2390 C.2      1  FIZG -0.1435
  18 C9       1.9321     1.5763    -0.4959 C.2      1  FIZG -0.1500
  19 C10      2.8447     2.4108     0.1511 C.2      1  FIZG -0.1500
  20 C11     -0.0314     0.0003    -0.4644 C.3      1  FIZG  0.1435
  21 H1       1.7638     1.9763     3.3655 H        1  FIZG  0.1500
  22 H2       0.1569     0.5061     2.2120 H        1  FIZG  0.1500
  23 H3       1.9712     1.4833    -1.5797 H        1  FIZG  0.1500
  24 H4       3.5819     2.9562    -0.4343 H        1  FIZG  0.1500
  25 H5       0.3975    -0.4327    -1.3742 H        1  FIZG  0.0000
  26 H6      -0.9129     0.5901    -0.7340 H        1  FIZG  0.0000
  27 H7      -0.3437    -0.8321     0.1751 H        1  FIZG  0.0000
@BOND
   1    1   10 2 
   2    1    5 1 
   3    1    2 1 
   4    2    6 1 
   5    2    3 2 
   6    3    7 1 
   7    3    4 1 
   8    4    8 1 
   9    4    5 2 
  10    5    9 1 
  11   10   11 1 
  12   11   14 1 
  13   11   13 1 
  14   11   12 1 
  15   14   19 1 
  16   14   15 2 
  17   15   21 1 
  18   15   16 1 
  19   16   22 1 
  20   16   17 2 
  21   17   20 1 
  22   17   18 1 
  23   18   23 1 
  24   18   19 2 
  25   19   24 1 
  26   20   27 1 
  27   20   26 1 
  28   20   25 1 
@SUBSTRUCTURE
   1  FIZG    1
@COMMENT
COMMENT TETRACHLOROTHIOPHENE-N-P-TOSYLIMIDE
@MOLECULE
FIZGOK
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       1.7957     1.3128     7.9486 S.3      1  FIZG  1.2735
   2 C1       1.4860     0.8966     6.2778 C.2      1  FIZG  0.1230
   3 C2       0.2127     1.1308     5.9565 C.2      1  FIZG  0.1400
   4 C3      -0.5629     1.6810     7.0492 C.2      1  FIZG  0.1400
   5 C4       0.1447     1.8482     8.1676 C.2      1  FIZG  0.1230
   6 CL1      2.7726     0.2964     5.3600 CL       1  FIZG -0.1400
   7 CL2     -0.4489     0.8414     4.4044 CL       1  FIZG -0.1400
   8 CL3     -2.2166     2.0955     6.8949 CL       1  FIZG -0.1400
   9 CL4     -0.2919     2.4706     9.6776 CL       1  FIZG -0.1400
  10 N1       2.8683     2.4065     8.1591 N.3      1  FIZG -1.0195
  11 C5       2.8022     3.6208     7.5007 C.2      1  FIZG  1.1500
  12 O1       1.9115     3.9210     6.7174 O.2      1  FIZG -0.5700
  13 O2       3.8375     4.4328     7.8267 O.3      1  FIZG -0.4300
  14 C6       3.8245     5.7059     7.1764 C.3      1  FIZG  0.2800
  15 C7       5.0365     6.4891     7.6422 C.3      1  FIZG  0.0000
  16 O3       1.8915     0.0432     8.6558 O.3      1  FIZG -0.6500
  17 H1       3.8696     5.5681     6.0902 H        1  FIZG  0.0000
  18 H2       2.9103     6.2487     7.4417 H        1  FIZG  0.0000
  19 H3       5.0696     7.4746     7.1695 H        1  FIZG  0.0000
  20 H4       5.9591     5.9504     7.4022 H        1  FIZG  0.0000
  21 H5       5.0171     6.6187     8.7294 H        1  FIZG  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1   10 1 
   4    1   16 1 
   5    2    3 2 
   6    2    6 1 
   7    3    4 1 
   8    3    7 1 
   9    4    5 2 
  10    4    8 1 
  11    5    9 1 
  12   10   11 am
  13   11   12 2 
  14   11   13 1 
  15   13   14 1 
  16   14   15 1 
  17   14   17 1 
  18   14   18 1 
  19   15   19 1 
  20   15   20 1 
  21   15   21 1 
@SUBSTRUCTURE
   1  FIZG    1
@COMMENT
COMMENT TETRACHLOROTHIOPHENE-N-ETHOXYCARBONYLIMIDE-S-OXIDE
@MOLECULE
FIZJED
   16    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.3770    -1.2805     0.2870 N.2      1  FIZJ -0.3100
   2 N2       0.8471    -0.8307     0.6782 N.2      1  FIZJ -0.3100
   3 C1      -1.1896    -0.4364    -0.3804 C.2      1  FIZJ  0.7025
   4 O1      -2.4403    -0.8366    -0.8013 O.3      1  FIZJ -0.3625
   5 C2      -2.7343    -2.1833    -0.4533 C.3      1  FIZJ  0.2800
   6 H1      -2.0368    -2.8794    -0.9322 H        1  FIZJ  0.0000
   7 H2      -2.7425    -2.3207     0.6337 H        1  FIZJ  0.0000
   8 H3      -3.7382    -2.4124    -0.8240 H        1  FIZJ  0.0000
   9 C1D      1.1896     0.4364     0.3804 C.2      1  FIZJ  0.7025
  10 N2D     -0.8471     0.8307    -0.6782 N.2      1  FIZJ -0.3100
  11 N1D      0.3770     1.2805    -0.2870 N.2      1  FIZJ -0.3100
  12 O1D      2.4403     0.8366     0.8013 O.3      1  FIZJ -0.3625
  13 C2D      2.7343     2.1833     0.4533 C.3      1  FIZJ  0.2800
  14 H1D      2.0368     2.8794     0.9322 H        1  FIZJ  0.0000
  15 H2D      2.7425     2.3207    -0.6337 H        1  FIZJ  0.0000
  16 H3D      3.7382     2.4124     0.8240 H        1  FIZJ  0.0000
@BOND
   1    1    3 2 
   2    1    2 1 
   3    2    9 2 
   4    3   10 am
   5    3    4 1 
   6    4    5 1 
   7    5    8 1 
   8    5    7 1 
   9    5    6 1 
  10    9   12 1 
  11    9   11 am
  12   10   11 2 
  13   12   13 1 
  14   13   16 1 
  15   13   15 1 
  16   13   14 1 
@SUBSTRUCTURE
   1  FIZJ    1
@COMMENT
COMMENT 3,6-DIMETHOXY-1,2,4,5-TETRAZINE
@MOLECULE
FOBJUB01
   14    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       3.9696     6.2231     4.4243 O.2      1  UNCH -0.9000
   2 O2       4.7595     4.2100     5.1458 O.3      1  UNCH -0.9000
   3 N1       4.5917     7.6307     6.3867 N.3      1  UNCH -0.7460
   4 C1       4.5409     5.4448     5.2618 C.2      1  UNCH  0.9470
   5 C2       4.9577     6.1902     6.4845 C.3      1  UNCH  0.2490
   6 C3       4.8973     5.5557     7.8468 C.3      1  UNCH -0.2000
   7 C4       6.2292     5.8511     7.2127 C.3      1  UNCH -0.2000
   8 H1       5.4047     8.2412     6.3376 H        1  UNCH  0.4500
   9 H2       4.1344     7.6472     5.4338 H        1  UNCH  0.4500
  10 H3       3.8814     7.9034     7.0628 H        1  UNCH  0.4500
  11 H4       4.6002     6.1452     8.7037 H        1  UNCH  0.1000
  12 H5       4.5920     4.5138     7.9023 H        1  UNCH  0.1000
  13 H6       6.8324     6.6402     7.6411 H        1  UNCH  0.1000
  14 H7       6.8061     5.0048     6.8483 H        1  UNCH  0.1000
@BOND
   1    1    4 2 
   2    2    4 1 
   3    3    5 1 
   4    3    8 1 
   5    3    9 1 
   6    3   10 1 
   7    4    5 1 
   8    5    6 1 
   9    5    7 1 
  10    6    7 1 
  11    6   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-AMINOCYCLOPROPANECARBOXYLIC ACID HEMIHYDRATE
@MOLECULE
FODTUN
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.1444     4.4102     8.8417 C.3      1  UNCH  0.0610
   2 C2       2.0719     4.6517     7.6772 C.2      1  UNCH  0.5690
   3 O1       2.6808     3.7203     7.1557 O.2      1  UNCH -0.5700
   4 N1       2.1608     5.9542     7.2421 N.3      1  UNCH -0.5851
   5 C3       2.9615     6.4663     6.0685 C.3      1  UNCH  0.2780
   6 C4       1.8598     6.8515     5.0073 C.3      1  UNCH  0.0000
   7 C5       2.9777     8.0429     6.3096 C.3      1  UNCH  0.0000
   8 C6       1.4432     7.8121     6.1809 C.3      1  UNCH  0.0000
   9 C7       1.0668     6.9234     7.3709 C.3      1  UNCH  0.3001
  10 C8       4.3139     5.8372     5.6091 C.2      1  UNCH  0.5770
  11 O2       5.3725     6.4715     5.5414 O.2      1  UNCH -0.5700
  12 N2       4.2533     4.5096     5.2312 N.3      1  UNCH -0.7301
  13 C9       5.4578     3.7796     4.9318 C.3      1  UNCH  0.3001
  14 H1       1.4626     3.5081     9.3729 H        1  UNCH  0.0000
  15 H2       0.1241     4.2701     8.4760 H        1  UNCH  0.0000
  16 H3       1.1779     5.2426     9.5496 H        1  UNCH  0.0000
  17 H4       1.1384     6.0702     4.7489 H        1  UNCH  0.0000
  18 H5       2.2123     7.3291     4.0860 H        1  UNCH  0.0000
  19 H6       3.4444     8.6544     5.5285 H        1  UNCH  0.0000
  20 H7       3.3374     8.3830     7.2859 H        1  UNCH  0.0000
  21 H8       0.8110     8.6684     5.9490 H        1  UNCH  0.0000
  22 H9       0.0944     6.4397     7.2445 H        1  UNCH  0.0000
  23 H10      1.1358     7.4394     8.3323 H        1  UNCH  0.0000
  24 H11      3.4989     3.9809     5.6725 H        1  UNCH  0.3700
  25 H12      5.1813     2.8112     4.5089 H        1  UNCH  0.0000
  26 H13      6.0235     3.6342     5.8561 H        1  UNCH  0.0000
  27 H14      6.0669     4.3390     4.2166 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   14 1 
   3    1   15 1 
   4    1   16 1 
   5    2    3 2 
   6    2    4 am
   7    4    5 1 
   8    4    9 1 
   9    5    6 1 
  10    5    7 1 
  11    5   10 1 
  12    6    8 1 
  13    6   17 1 
  14    6   18 1 
  15    7    8 1 
  16    7   19 1 
  17    7   20 1 
  18    8    9 1 
  19    8   21 1 
  20    9   22 1 
  21    9   23 1 
  22   10   11 2 
  23   10   12 am
  24   12   13 1 
  25   12   24 1 
  26   13   25 1 
  27   13   26 1 
  28   13   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-ACETYL-2,4-METHANOPROLINE-N'-METHYLAMIDE PEPSEQ A=1 PRO*
@MOLECULE
FOGBIM
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1      7.6466     1.6567    -1.6392 SI       1  FOGB  0.5389
   2 O1       8.9802     0.9814    -2.4318 O.3      1  FOGB -0.4474
   3 N1       8.9440    -0.4473    -0.6875 N.2      1  FOGB -0.0922
   4 C1       7.9608     3.3707    -1.0269 C.3      1  FOGB -0.0805
   5 C2       6.0760     1.4897    -2.5968 C.3      1  FOGB -0.0805
   6 C3       7.7603     0.3764    -0.2427 C.3      1  FOGB  0.2656
   7 C4       9.3583    -1.6184     0.1274 C.3      1  FOGB  0.3461
   8 C5      10.7698    -2.0587    -0.2379 C.3      1  FOGB  0.0000
   9 C6      10.9403    -2.1344    -1.7513 C.3      1  FOGB  0.0000
  10 C7      10.6978    -0.7628    -2.3693 C.3      1  FOGB  0.0610
  11 C8       9.5019    -0.0925    -1.7969 C.2      1  FOGB  0.4890
  12 H11      8.0478     4.0770    -1.8582 H        1  FOGB  0.0000
  13 H12      7.1475     3.7150    -0.3808 H        1  FOGB  0.0000
  14 H13      8.8889     3.4210    -0.4492 H        1  FOGB  0.0000
  15 H21      5.9188     0.4569    -2.9229 H        1  FOGB  0.0000
  16 H22      6.0890     2.1220    -3.4897 H        1  FOGB  0.0000
  17 H23      5.2118     1.7832    -1.9930 H        1  FOGB  0.0000
  18 H31      8.0025     0.8167     0.7277 H        1  FOGB  0.0000
  19 H32      6.8916    -0.2843    -0.1882 H        1  FOGB  0.0000
  20 H41      9.3029    -1.3346     1.1832 H        1  FOGB  0.0000
  21 H42      8.6307    -2.4130    -0.0680 H        1  FOGB  0.0000
  22 H51     10.9790    -3.0344     0.2146 H        1  FOGB  0.0000
  23 H52     11.5005    -1.3517     0.1760 H        1  FOGB  0.0000
  24 H61     10.2303    -2.8612    -2.1653 H        1  FOGB  0.0000
  25 H62     11.9470    -2.4844    -2.0042 H        1  FOGB  0.0000
  26 H71     10.5759    -0.8572    -3.4535 H        1  FOGB  0.0000
  27 H72     11.5616    -0.1126    -2.1862 H        1  FOGB  0.0000
@BOND
   1    1    6 1 
   2    1    5 1 
   3    1    4 1 
   4    1    2 1 
   5    2   11 1 
   6    3   11 2 
   7    3    7 1 
   8    3    6 1 
   9    4   14 1 
  10    4   13 1 
  11    4   12 1 
  12    5   17 1 
  13    5   16 1 
  14    5   15 1 
  15    6   19 1 
  16    6   18 1 
  17    7   21 1 
  18    7   20 1 
  19    7    8 1 
  20    8   23 1 
  21    8   22 1 
  22    8    9 1 
  23    9   25 1 
  24    9   24 1 
  25    9   10 1 
  26   10   27 1 
  27   10   26 1 
  28   10   11 1 
@SUBSTRUCTURE
   1  FOGB    1
@COMMENT
COMMENT (1-(DIMETHYLSILYL)METHYL)-2-PIPERIDONE IODIDE (AT -120 DEG.
@MOLECULE
FOGVIG01
   35    35    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       5.4088     1.4158    -1.6006 N.3      1  UNCH -0.8500
   2 N2       5.3358     0.2230     0.2586 N.3      1  UNCH -0.8500
   3 C1       5.1522     1.4594    -0.2697 C.2      1  UNCH  0.5500
   4 N3       4.8118     2.5686     0.2914 N.2      1  UNCH -0.5760
   5 C2       4.5433     2.5687     1.6227 C.2      1  UNCH  0.5041
   6 N4       4.4627     1.5370     2.4447 N.2      1  UNCH -0.5653
   7 C3       4.1376     1.9412     3.7333 C.2      1  UNCH  0.0462
   8 C4       3.9909     3.3063     3.8806 C.2      1  UNCH -0.1100
   9 S1       4.2375     4.0926     2.3829 S.3      1  UNCH -0.0800
  10 C5       4.0025     0.9154     4.8121 C.3      1  UNCH  0.4110
  11 S2       2.7100    -0.3314     4.4654 S.3      1  UNCH -0.4600
  12 C6       1.2137     0.7208     4.4801 C.3      1  UNCH  0.2300
  13 C7       0.4452     0.6236     5.7940 C.3      1  UNCH  0.0610
  14 C8       1.2030     1.2418     6.9638 C.2      1  UNCH  0.4390
  15 N5       1.3938     2.5150     6.8974 N.2      1  UNCH -0.6380
  16 S3       2.1935     3.3561     8.0035 S.3      1  UNCH  1.6260
  17 O1       2.8611     4.4543     7.3418 O.3      1  UNCH -0.6500
  18 O2       2.9445     2.4851     8.8839 O.3      1  UNCH -0.6500
  19 N6       1.0618     4.0979     8.9852 N.3      1  UNCH -0.9780
  20 N7       1.5992     0.3706     7.9456 N.3      1  UNCH -0.8500
  21 H1       5.4839     2.3535    -1.9817 H        1  UNCH  0.4000
  22 H2       6.2375     0.8709    -1.8070 H        1  UNCH  0.4000
  23 H3       5.0030     0.1910     1.2268 H        1  UNCH  0.4000
  24 H4       4.8749    -0.4962    -0.2854 H        1  UNCH  0.4000
  25 H5       3.7503     3.8684     4.7726 H        1  UNCH  0.1500
  26 H6       3.8081     1.3811     5.7821 H        1  UNCH  0.0000
  27 H7       4.9538     0.3800     4.9047 H        1  UNCH  0.0000
  28 H8       0.5685     0.3549     3.6740 H        1  UNCH  0.0000
  29 H9       1.4584     1.7584     4.2391 H        1  UNCH  0.0000
  30 H10     -0.5003     1.1715     5.6937 H        1  UNCH  0.0000
  31 H11      0.1829    -0.4172     6.0179 H        1  UNCH  0.0000
  32 H12      1.3830     4.0566     9.9515 H        1  UNCH  0.4200
  33 H13      0.9330     5.0562     8.6607 H        1  UNCH  0.4200
  34 H14      2.3122     0.7188     8.5916 H        1  UNCH  0.4000
  35 H15      1.7477    -0.5987     7.6801 H        1  UNCH  0.4000
@BOND
   1    1    3 am
   2    1   21 1 
   3    1   22 1 
   4    2    3 am
   5    2   23 1 
   6    2   24 1 
   7    3    4 2 
   8    4    5 am
   9    5    6 2 
  10    5    9 1 
  11    6    7 1 
  12    7    8 2 
  13    7   10 1 
  14    8    9 1 
  15    8   25 1 
  16   10   11 1 
  17   10   26 1 
  18   10   27 1 
  19   11   12 1 
  20   12   13 1 
  21   12   28 1 
  22   12   29 1 
  23   13   14 1 
  24   13   30 1 
  25   13   31 1 
  26   14   15 2 
  27   14   20 am
  28   15   16 1 
  29   16   17 1 
  30   16   18 1 
  31   16   19 1 
  32   19   32 1 
  33   19   33 1 
  34   20   34 1 
  35   20   35 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-((2-(DIAMINOMETHYLENEAMINO)-1,3-THIAZOL-4-YL)METHYLTHIO)-
@MOLECULE
FOHXEF
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.1665     4.8607     4.2586 S.2      1  FOHP -0.3800
   2 S2       5.1410     3.8307     5.5829 S.3      1  FOHP -0.3710
   3 N8       2.1531     0.4921     3.2606 N.3      1  FOHP -0.8191
   4 C81      2.4608     1.6904     3.8345 C.2      1  FOHP  0.5600
   5 N1       3.5745     2.0271     4.3621 N.2      1  FOHP -0.6610
   6 C2       3.6303     3.2931     4.8686 C.2      1  FOHP  0.8020
   7 N3       2.6603     4.1417     4.8562 N.2      1  FOHP -0.6610
   8 C4       1.4628     3.7824     4.3046 C.2      1  FOHP  0.6510
   9 N5       1.3752     2.5147     3.8060 N.3      1  FOHP -0.4201
  10 C6       0.2558     1.8375     3.1645 C.3      1  FOHP  0.3001
  11 C7       0.7171     0.3754     3.0745 C.3      1  FOHP  0.3691
  12 C9       5.6735     2.3144     6.4260 C.3      1  FOHP  0.2300
  13 C10      4.7814     1.9881     7.6222 C.3      1  FOHP  0.0000
  14 C11      5.2708     0.7413     8.3447 C.3      1  FOHP  0.0000
  15 H8       2.6986    -0.3120     3.5461 H        1  FOHP  0.4000
  16 H61     -0.6665     1.9488     3.7419 H        1  FOHP  0.0000
  17 H62      0.1151     2.2750     2.1699 H        1  FOHP  0.0000
  18 H71      0.4597    -0.0835     2.1163 H        1  FOHP  0.0000
  19 H72      0.2852    -0.2173     3.8879 H        1  FOHP  0.0000
  20 H91      6.6995     2.4820     6.7718 H        1  FOHP  0.0000
  21 H92      5.7120     1.4789     5.7196 H        1  FOHP  0.0000
  22 H101     4.7744     2.8253     8.3307 H        1  FOHP  0.0000
  23 H102     3.7465     1.8207     7.3029 H        1  FOHP  0.0000
  24 H111     4.6245     0.5209     9.2001 H        1  FOHP  0.0000
  25 H112     6.2914     0.8779     8.7165 H        1  FOHP  0.0000
  26 H113     5.2604    -0.1272     7.6784 H        1  FOHP  0.0000
@BOND
   1    1    8 2 
   2    2    6 1 
   3    2   12 1 
   4    3    4 am
   5    3   11 1 
   6    3   15 1 
   7    4    5 2 
   8    4    9 am
   9    5    6 am
  10    6    7 2 
  11    7    8 1 
  12    8    9 1 
  13    9   10 1 
  14   10   11 1 
  15   10   16 1 
  16   10   17 1 
  17   11   18 1 
  18   11   19 1 
  19   12   13 1 
  20   12   20 1 
  21   12   21 1 
  22   13   14 1 
  23   13   22 1 
  24   13   23 1 
  25   14   24 1 
  26   14   25 1 
  27   14   26 1 
@SUBSTRUCTURE
   1  FOHP    1
@COMMENT
COMMENT 2-N-PROPYLTHIO-7,8-DIHYDROIMIDAZO(1,2-A)-1,3,5-TRIAZINE-4(6
@MOLECULE
FOHYAC
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       5.9746     1.5246     0.6052 S.3      1  UNCH  1.4950
   2 CL1      7.8132     1.4834     1.4954 CL       1  UNCH -0.1860
   3 O1       5.0085     1.4262     1.6794 O.3      1  UNCH -0.6500
   4 O2       6.0047     2.6363    -0.3223 O.3      1  UNCH -0.6500
   5 C1       5.9883     0.0075    -0.3051 C.2      1  UNCH -0.0090
   6 C2       5.5008    -1.1594     0.2892 C.2      1  UNCH -0.1500
   7 C3       5.4972    -2.3506    -0.4382 C.2      1  UNCH -0.1500
   8 C4       5.9591    -2.3771    -1.7613 C.2      1  UNCH -0.1435
   9 C5       6.4455    -1.1987    -2.3437 C.2      1  UNCH -0.1500
  10 C6       6.4525    -0.0033    -1.6230 C.2      1  UNCH -0.1500
  11 C7       5.9826    -3.6668    -2.5293 C.3      1  UNCH  0.1435
  12 H2       5.1250    -1.1541     1.3105 H        1  UNCH  0.1500
  13 H3       5.1261    -3.2601     0.0310 H        1  UNCH  0.1500
  14 H5       6.8172    -1.2059    -3.3669 H        1  UNCH  0.1500
  15 H6       6.8203     0.9052    -2.0959 H        1  UNCH  0.1500
  16 H7       5.1658    -4.3243    -2.2136 H        1  UNCH  0.0000
  17 H8       5.8566    -3.4851    -3.6018 H        1  UNCH  0.0000
  18 H9       6.9346    -4.1813    -2.3665 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    5    6 2 
   6    5   10 1 
   7    6    7 1 
   8    6   12 1 
   9    7    8 2 
  10    7   13 1 
  11    8    9 1 
  12    8   11 1 
  13    9   10 2 
  14    9   14 1 
  15   10   15 1 
  16   11   16 1 
  17   11   17 1 
  18   11   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4-METHYL-BENZENESULFONYL CHLORIDE
@MOLECULE
FOJBEL
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S3       0.8225     3.0387    15.7481 S.2      1  FOJB  0.1130
   2 O1       1.0741     1.5282    17.9770 O.3      1  FOJB -0.5600
   3 O11     -0.6736     2.9481    15.8262 O.2      1  FOJB -0.5000
   4 C2       1.5333     2.7541    17.4062 C.3      1  FOJB  0.4735
   5 C4       1.4515     1.4761    15.0293 C.3      1  FOJB  0.1935
   6 C5       1.0001     0.2877    15.8821 C.3      1  FOJB  0.0000
   7 C6       1.5506     0.3741    17.2986 C.3      1  FOJB  0.2800
   8 C7       0.9672     1.3156    13.5783 C.3      1  FOJB  0.0000
   9 C8       1.6031     2.3233    12.6140 C.3      1  FOJB  0.0000
  10 C9       1.1578     2.0745    11.1807 C.3      1  FOJB  0.0000
  11 C10      1.1271     3.8862    18.3368 C.3      1  FOJB  0.0000
  12 H101     1.6221     2.8025    10.5081 H        1  FOJB  0.0000
  13 H102     0.0713     2.1687    11.0859 H        1  FOJB  0.0000
  14 H103     1.4469     1.0725    10.8478 H        1  FOJB  0.0000
  15 H81     -0.1260     1.3989    13.5274 H        1  FOJB  0.0000
  16 H82      1.2204     0.3054    13.2309 H        1  FOJB  0.0000
  17 H61      1.3438    -0.6491    15.4279 H        1  FOJB  0.0000
  18 H62     -0.0960     0.2495    15.9212 H        1  FOJB  0.0000
  19 H31      2.6256     2.7387    17.3150 H        1  FOJB  0.0000
  20 H71      2.5464     1.5389    15.0384 H        1  FOJB  0.0000
  21 H91      1.3323     3.3475    12.8913 H        1  FOJB  0.0000
  22 H92      2.6955     2.2495    12.6672 H        1  FOJB  0.0000
  23 H51      2.6470     0.3657    17.3047 H        1  FOJB  0.0000
  24 H52      1.2177    -0.4991    17.8694 H        1  FOJB  0.0000
  25 H111     1.4557     4.8592    17.9574 H        1  FOJB  0.0000
  26 H112     1.5634     3.7358    19.3303 H        1  FOJB  0.0000
  27 H113     0.0402     3.9183    18.4746 H        1  FOJB  0.0000
@BOND
   1    1    3 2 
   2    1    4 1 
   3    1    5 1 
   4    2    4 1 
   5    2    7 1 
   6    4   11 1 
   7    4   19 1 
   8    5    6 1 
   9    5    8 1 
  10    5   20 1 
  11    6    7 1 
  12    6   17 1 
  13    6   18 1 
  14    7   23 1 
  15    7   24 1 
  16    8    9 1 
  17    8   15 1 
  18    8   16 1 
  19    9   10 1 
  20    9   21 1 
  21    9   22 1 
  22   10   12 1 
  23   10   13 1 
  24   10   14 1 
  25   11   25 1 
  26   11   26 1 
  27   11   27 1 
@SUBSTRUCTURE
   1  FOJB    1
@COMMENT
COMMENT (2S-C-,3R-S-,4R-C-)-2-METHYL-4-PROPYL-1,3-OXATHIANE-3-OXIDE
@MOLECULE
FOJPAV
   26    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       1.7261     0.2653     5.2889 S.3      1  FOJL -0.3310
   2 C2       3.5434     0.2686     5.0922 C.3      1  FOJL  0.2910
   3 C3       3.8354     0.7449     3.6783 C.2      1  FOJL  0.5690
   4 O3       4.9738     0.8566     3.2422 O.2      1  FOJL -0.5700
   5 N4       2.6521     1.0166     3.0079 N.3      1  FOJL -0.2290
   6 C5       2.5069     1.4575     1.7032 C.2      1  FOJL  0.7710
   7 O5       3.3475     1.7139     0.8607 O.2      1  FOJL -0.5700
   8 S6       0.7571     1.6143     1.3894 S.3      1  FOJL -0.2420
   9 C7       0.3698     1.0845     3.0073 C.2      1  FOJL  0.0726
  10 C71      1.4854     0.8220     3.6950 C.2      1  FOJL  0.2100
  11 C8      -1.0289     0.9880     3.4222 C.2      1  FOJL  0.0284
  12 C9      -1.9263     0.1598     2.7344 C.2      1  FOJL -0.1500
  13 C10     -3.2624     0.0672     3.1357 C.2      1  FOJL -0.1500
  14 C11     -3.7242     0.7931     4.2382 C.2      1  FOJL -0.1435
  15 C12     -2.8359     1.6332     4.9172 C.2      1  FOJL -0.1500
  16 C13     -1.4998     1.7263     4.5160 C.2      1  FOJL -0.1500
  17 C14     -5.1655     0.7199     4.6475 C.3      1  FOJL  0.1435
  18 H21      3.9328    -0.7434     5.2268 H        1  FOJL  0.0000
  19 H11      3.9928     0.9570     5.8120 H        1  FOJL  0.0000
  20 H9      -1.5971    -0.4246     1.8775 H        1  FOJL  0.1500
  21 H10     -3.9401    -0.5775     2.5799 H        1  FOJL  0.1500
  22 H12     -3.1782     2.2232     5.7649 H        1  FOJL  0.1500
  23 H13     -0.8358     2.3901     5.0656 H        1  FOJL  0.1500
  24 H141    -5.2740     0.8800     5.7253 H        1  FOJL  0.0000
  25 H142    -5.5859    -0.2659     4.4221 H        1  FOJL  0.0000
  26 H143    -5.7444     1.4816     4.1162 H        1  FOJL  0.0000
@BOND
   1    1    2 1 
   2    1   10 1 
   3    2    3 1 
   4    2   18 1 
   5    2   19 1 
   6    3    4 2 
   7    3    5 am
   8    5    6 am
   9    5   10 1 
  10    6    7 2 
  11    6    8 1 
  12    8    9 1 
  13    9   10 2 
  14    9   11 1 
  15   11   12 2 
  16   11   16 1 
  17   12   13 1 
  18   12   20 1 
  19   13   14 2 
  20   13   21 1 
  21   14   15 1 
  22   14   17 1 
  23   15   16 2 
  24   15   22 1 
  25   16   23 1 
  26   17   24 1 
  27   17   25 1 
  28   17   26 1 
@SUBSTRUCTURE
   1  FOJL    1
@COMMENT
COMMENT 7-P-TOLYL-2,3-DIHYDRO-5H-THIAZOLO(4,3-B)THIAZOLE-3,5-DIONE
@MOLECULE
FONCOA
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       7.0073     1.5120     3.1780 C.3      1  FONC  0.0000
   2 C2       8.0328     3.7764     2.5871 C.3      1  FONC  0.0000
   3 C3       7.5252     5.9348     3.8164 C.2      1  FONC  0.5690
   4 C4       7.8031     4.4194     3.9635 C.3      1  FONC  0.3611
   5 O1       9.7217     4.3185     6.9671 O.2      1  FONC -0.5700
   6 C5       8.9953     4.8099     6.1028 C.2      1  FONC  0.5770
   7 N1       7.4692     6.5770     5.0382 N.3      1  FONC -0.5100
   8 C6       8.2137     2.2440     2.5894 C.3      1  FONC  0.0000
   9 C7       8.1088     6.0884     6.2715 C.3      1  FONC  0.2780
  10 O2       7.2646     6.4940     2.7559 O.2      1  FONC -0.5700
  11 N2       8.9474     4.2151     4.8558 N.3      1  FONC -0.7301
  12 C8       8.8074     7.4590     6.3233 C.3      1  FONC  0.0000
  13 C9       7.7905     7.9719     5.2950 C.3      1  FONC  0.2250
  14 C10      8.4678     1.7542     1.1605 C.3      1  FONC  0.0000
  15 H1       6.0823     1.7928     2.6632 H        1  FONC  0.0000
  16 H2       6.8878     1.7335     4.2428 H        1  FONC  0.0000
  17 H3       7.1285     0.4272     3.0865 H        1  FONC  0.0000
  18 H4       9.0968     1.9834     3.1843 H        1  FONC  0.0000
  19 H5       9.4185     3.3187     4.8499 H        1  FONC  0.3700
  20 H6       7.1880     4.0274     1.9313 H        1  FONC  0.0000
  21 H7       8.9197     4.2336     2.1269 H        1  FONC  0.0000
  22 H8       7.3547     5.9550     7.0580 H        1  FONC  0.0000
  23 H9       8.7788     7.9609     7.2948 H        1  FONC  0.0000
  24 H10      9.8415     7.4548     5.9594 H        1  FONC  0.0000
  25 H11      8.2194     8.5120     4.4476 H        1  FONC  0.0000
  26 H12      6.9407     8.5226     5.7079 H        1  FONC  0.0000
  27 H13      7.6142     1.9686     0.5084 H        1  FONC  0.0000
  28 H14      8.6426     0.6731     1.1450 H        1  FONC  0.0000
  29 H15      9.3517     2.2400     0.7340 H        1  FONC  0.0000
  30 H16      6.9207     3.9880     4.4505 H        1  FONC  0.0000
@BOND
   1    1   17 1 
   2    1   16 1 
   3    1   15 1 
   4    1    8 1 
   5    2   21 1 
   6    2   20 1 
   7    2    8 1 
   8    2    4 1 
   9    3   10 2 
  10    3    7 am
  11    3    4 1 
  12    4   30 1 
  13    4   11 1 
  14    5    6 2 
  15    6   11 am
  16    6    9 1 
  17    7   13 1 
  18    7    9 1 
  19    8   18 1 
  20    8   14 1 
  21    9   22 1 
  22    9   12 1 
  23   11   19 1 
  24   12   24 1 
  25   12   23 1 
  26   12   13 1 
  27   13   26 1 
  28   13   25 1 
  29   14   29 1 
  30   14   28 1 
  31   14   27 1 
@SUBSTRUCTURE
   1  FONC    1
@COMMENT
COMMENT (3R,6R)-3-ISOBUTYL-1,4-DIAZABICYCLO(4.2.0)OCTANE-2,5-DIONE
@MOLECULE
FORGOI
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 I1       1.8692     1.0982     2.3029 I        1  FORG -0.0810
   2 O1       1.2799     2.3035     9.2597 O.2      1  FORG -0.5700
   3 O2       2.1430     4.2972     8.5187 O.3      1  FORG -0.4300
   4 C1       1.7466     2.6166     6.9366 C.2      1  FORG  0.0862
   5 C2       1.3104     1.3267     6.6014 C.2      1  FORG -0.1500
   6 C3       1.3450     0.8903     5.2737 C.2      1  FORG -0.1500
   7 C4       1.8166     1.7443     4.2773 C.2      1  FORG  0.0810
   8 C5       2.2534     3.0300     4.5977 C.2      1  FORG -0.1500
   9 C6       2.2187     3.4664     5.9262 C.2      1  FORG -0.1500
  10 C7       1.6875     3.0287     8.3661 C.2      1  FORG  0.6338
  11 C8       2.1165     4.7638     9.8685 C.3      1  FORG  0.2800
  12 H2       0.9410     0.6548     7.3746 H        1  FORG  0.1500
  13 H3       1.0020    -0.1138     5.0362 H        1  FORG  0.1500
  14 H5       2.6228     3.7031     3.8277 H        1  FORG  0.1500
  15 H6       2.5632     4.4717     6.1569 H        1  FORG  0.1500
  16 H81      1.0908     4.7743    10.2504 H        1  FORG  0.0000
  17 H82      2.7604     4.1447    10.5009 H        1  FORG  0.0000
  18 H83      2.5008     5.7875     9.8803 H        1  FORG  0.0000
@BOND
   1    1    7 1 
   2    2   10 2 
   3    3   10 1 
   4    3   11 1 
   5    4    5 2 
   6    4    9 1 
   7    4   10 1 
   8    5    6 1 
   9    5   12 1 
  10    6    7 2 
  11    6   13 1 
  12    7    8 1 
  13    8    9 2 
  14    8   14 1 
  15    9   15 1 
  16   11   16 1 
  17   11   17 1 
  18   11   18 1 
@SUBSTRUCTURE
   1  FORG    1
@COMMENT
COMMENT METHYL 4-IODOBENZOATE
@MOLECULE
FORHEZ
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       9.8508    -1.0915    -0.4908 C.3      1  UNCH  0.1382
   2 C2      10.0735     0.2241    -1.2043 C.2      1  UNCH -0.0372
   3 C3      11.2459     0.5062    -1.8149 C.2      1  UNCH  0.0662
   4 C4      12.4662    -0.3344    -1.9959 C.3      1  UNCH  0.1382
   5 C5       7.6468     0.5419    -2.0696 C.1      1  UNCH  0.5931
   6 N1       6.9089    -0.0629    -2.7287 N.1      1  UNCH -0.5571
   7 N2      11.4086     1.8003    -2.4452 N.2      1  UNCH  0.8356
   8 O1      12.1670     2.5983    -1.8825 O.3      1  UNCH -0.5200
   9 O2      10.8132     1.9856    -3.5133 O.2      1  UNCH -0.5200
  10 S1       8.7411     1.3732    -1.0797 S.3      1  UNCH -0.1370
  11 H11      9.3042    -0.9448     0.4480 H        1  UNCH  0.0000
  12 H12     10.7872    -1.5863    -0.2177 H        1  UNCH  0.0000
  13 H13      9.2748    -1.7767    -1.1214 H        1  UNCH  0.0000
  14 H41     12.2870    -1.3871    -1.7613 H        1  UNCH  0.0000
  15 H42     13.2784     0.0189    -1.3519 H        1  UNCH  0.0000
  16 H43     12.8135    -0.3060    -3.0353 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   11 1 
   3    1   12 1 
   4    1   13 1 
   5    2    3 2 
   6    2   10 1 
   7    3    4 1 
   8    3    7 1 
   9    4   14 1 
  10    4   15 1 
  11    4   16 1 
  12    5    6 3 
  13    5   10 1 
  14    7    8 1 
  15    7    9 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT CIS-3-NITRO-2-THIOCYANATO-2-BUTENE
@MOLECULE
FORJIF
   22    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      1.8885    -6.7836     6.6679 CL       1  UNCH -0.2900
   2 CL2      2.6408    -5.2644     3.6425 CL       1  UNCH -0.2900
   3 CL3      0.0878    -7.6095     3.7431 CL       1  UNCH -0.2900
   4 CL4      2.7300    -3.4390     6.8554 CL       1  UNCH -0.2900
   5 CL5      0.4633    -4.2813     8.4886 CL       1  UNCH -0.2900
   6 C1       0.9816    -5.3942     6.0266 C.3      1  UNCH  0.2900
   7 C2      -0.5242    -5.6295     5.6941 C.3      1  UNCH  0.0000
   8 C3       1.1291    -5.0100     4.5013 C.3      1  UNCH  0.2900
   9 C4      -0.1376    -5.9075     4.2086 C.3      1  UNCH  0.2900
  10 C5       1.0842    -4.0952     6.8397 C.3      1  UNCH  0.5800
  11 H1      -1.0758    -6.3906     6.2486 H        1  UNCH  0.0000
  12 C3A     -1.1291    -4.1749     5.6558 C.3      1  UNCH  0.2900
  13 C2A      0.5242    -3.5554     4.4630 C.3      1  UNCH  0.0000
  14 C5A     -1.0842    -5.0897     3.3174 C.3      1  UNCH  0.5800
  15 C4A      0.1376    -3.2774     5.9485 C.3      1  UNCH  0.2900
  16 CL2A    -2.6408    -3.9205     6.5146 CL       1  UNCH -0.2900
  17 C1A     -0.9816    -3.7907     4.1305 C.3      1  UNCH  0.2900
  18 H1A      1.0758    -2.7943     3.9085 H        1  UNCH  0.0000
  19 CL4A    -2.7300    -5.7459     3.3017 CL       1  UNCH -0.2900
  20 CL5A    -0.4633    -4.9036     1.6685 CL       1  UNCH -0.2900
  21 CL3A    -0.0878    -1.5754     6.4140 CL       1  UNCH -0.2900
  22 CL1A    -1.8885    -2.4013     3.4892 CL       1  UNCH -0.2900
@BOND
   1    1    6 1 
   2    2    8 1 
   3    3    9 1 
   4    4   10 1 
   5    5   10 1 
   6    6    7 1 
   7    6    8 1 
   8    6   10 1 
   9    7    9 1 
  10    7   11 1 
  11    7   12 1 
  12    8    9 1 
  13    8   13 1 
  14    9   14 1 
  15   10   15 1 
  16   12   15 1 
  17   12   16 1 
  18   12   17 1 
  19   13   15 1 
  20   13   17 1 
  21   13   18 1 
  22   14   17 1 
  23   14   19 1 
  24   14   20 1 
  25   15   21 1 
  26   17   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,3,4,4,5,6,7,9,10,10-DECACHLOROPENTACYCLO(5.2.1.0-2,6-.0-3
@MOLECULE
FORJUR
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      15.5244     1.8274     1.4136 S.3      1  UNCH -0.2850
   2 N1      12.7801    -0.1123    -0.3417 N.3      1  UNCH  0.5926
   3 N2      13.4665     0.1762     0.7925 N.2      1  UNCH -0.7068
   4 C3      14.3696     1.0549     0.3588 C.2      1  UNCH  0.5710
   5 N4      14.3642     1.2896    -0.9841 N.2      1  UNCH -0.5653
   6 C5      13.3950     0.5263    -1.4221 C.2      1  UNCH  0.2705
   7 N6      13.0951     0.3185    -2.7241 N.3      1  UNCH -0.8840
   8 C7      11.6510    -0.9782    -0.3292 C.2      1  UNCH -0.0230
   9 C8      11.7209    -2.2022     0.3860 C.2      1  UNCH -0.1435
  10 C9      10.6109    -3.0633     0.3695 C.2      1  UNCH -0.1500
  11 C10      9.4638    -2.7394    -0.3473 C.2      1  UNCH -0.1500
  12 C11      9.3916    -1.5315    -1.0332 C.2      1  UNCH -0.1500
  13 C12     10.4623    -0.6206    -1.0137 C.2      1  UNCH -0.1435
  14 C13     10.2263     0.7111    -1.6807 C.3      1  UNCH  0.1435
  15 C14     12.9383    -2.6535     1.1531 C.3      1  UNCH  0.1435
  16 C15     14.9941     1.2254     3.0289 C.3      1  UNCH  0.2300
  17 H9       8.4720    -1.2852    -1.5620 H        1  UNCH  0.1500
  18 H10      8.6178    -3.4222    -0.3569 H        1  UNCH  0.1500
  19 H11     10.6393    -4.0074     0.9109 H        1  UNCH  0.1500
  20 H131    10.8071     1.5125    -1.2155 H        1  UNCH  0.0000
  21 H132     9.1757     1.0077    -1.5778 H        1  UNCH  0.0000
  22 H133    10.4551     0.6520    -2.7482 H        1  UNCH  0.0000
  23 H141    13.8482    -2.5205     0.5593 H        1  UNCH  0.0000
  24 H142    12.8821    -3.7210     1.3944 H        1  UNCH  0.0000
  25 H143    13.0192    -2.1070     2.0976 H        1  UNCH  0.0000
  26 H151    15.6388     1.6569     3.7996 H        1  UNCH  0.0000
  27 H152    15.0769     0.1363     3.0861 H        1  UNCH  0.0000
  28 H153    13.9637     1.5265     3.2383 H        1  UNCH  0.0000
  29 H61     13.8063     0.6333    -3.3794 H        1  UNCH  0.4000
  30 H62     12.6821    -0.5697    -2.9952 H        1  UNCH  0.4000
@BOND
   1    1    4 1 
   2    1   16 1 
   3    2    3 1 
   4    2    6 am
   5    2    8 1 
   6    3    4 2 
   7    4    5 am
   8    5    6 2 
   9    6    7 am
  10    7   29 1 
  11    7   30 1 
  12    8    9 2 
  13    8   13 1 
  14    9   10 1 
  15    9   15 1 
  16   10   11 2 
  17   10   19 1 
  18   11   12 1 
  19   11   18 1 
  20   12   13 2 
  21   12   17 1 
  22   13   14 1 
  23   14   20 1 
  24   14   21 1 
  25   14   22 1 
  26   15   23 1 
  27   15   24 1 
  28   15   25 1 
  29   16   26 1 
  30   16   27 1 
  31   16   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-AMINO-1-(2,6-DIMETHYLPHENYL)-3-METHYLTHIO-1H-1,2,4-TRIAZO
@MOLECULE
FORTAH
   23    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       6.7303    -0.7990     2.4773 S.2      1  FORT -0.7500
   2 S2       6.0982    -0.1217    -0.3881 S.3      1  FORT -0.7500
   3 C2       6.4473     0.3424     1.2324 C.2      1  FORT  0.6060
   4 C1       6.4451     1.9445     1.5110 C.3      1  FORT  0.4340
   5 N1       7.8114     2.5145     1.6970 N.3      1  FORT -0.8100
   6 C3       8.6356     2.3693     0.5006 C.3      1  FORT  0.2700
   7 C4       8.5324     2.0475     2.8758 C.3      1  FORT  0.2700
   8 N2       5.5346     2.3321     2.6361 N.3      1  FORT -0.8100
   9 C5       4.1625     1.8786     2.3724 C.3      1  FORT  0.2700
  10 C6       5.5120     3.7877     2.8152 C.3      1  FORT  0.2700
  11 H31      8.1244     2.7704    -0.3815 H        1  FORT  0.0000
  12 H32      9.5594     2.9498     0.6074 H        1  FORT  0.0000
  13 H33      8.9189     1.3304     0.3020 H        1  FORT  0.0000
  14 H41      9.3728     2.7237     3.0743 H        1  FORT  0.0000
  15 H42      7.9160     2.0675     3.7802 H        1  FORT  0.0000
  16 H43      8.9583     1.0477     2.7541 H        1  FORT  0.0000
  17 H51      4.0834     0.7891     2.3341 H        1  FORT  0.0000
  18 H52      3.7647     2.2875     1.4361 H        1  FORT  0.0000
  19 H53      3.4966     2.1902     3.1861 H        1  FORT  0.0000
  20 H61      6.4859     4.1761     3.1303 H        1  FORT  0.0000
  21 H62      4.8152     4.0636     3.6158 H        1  FORT  0.0000
  22 H63      5.2056     4.3143     1.9037 H        1  FORT  0.0000
  23 H2       6.0372     2.4392     0.6163 H        1  FORT  0.0000
@BOND
   1    1    3 2 
   2    2    3 1 
   3    3    4 1 
   4    4   23 1 
   5    4    8 1 
   6    4    5 1 
   7    5    7 1 
   8    5    6 1 
   9    6   13 1 
  10    6   12 1 
  11    6   11 1 
  12    7   16 1 
  13    7   15 1 
  14    7   14 1 
  15    8   10 1 
  16    8    9 1 
  17    9   19 1 
  18    9   18 1 
  19    9   17 1 
  20   10   22 1 
  21   10   21 1 
  22   10   20 1 
@SUBSTRUCTURE
   1  FORT    1
@COMMENT
COMMENT 2,2-BIS(DIMETHYLAMINO)-DITHIOACETATE
@MOLECULE
FOSDIA
   29    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1     -4.2833     2.5542    14.2965 CL       1  UNCH -0.2900
   2 CL2     -2.1993     0.8355    15.2838 CL       1  UNCH -0.2900
   3 CL3     -2.6228     1.2491    12.3756 CL       1  UNCH -0.2900
   4 S1       0.6531     0.2638    13.3069 S.3      1  UNCH -0.6773
   5 P1       0.7449     2.1707    12.8620 P        1  UNCH  1.4891
   6 N1       2.2599     2.8588    13.0743 N.3      1  UNCH -0.5839
   7 N2       0.3677     2.6581    11.3152 N.3      1  UNCH -0.5839
   8 N3      -0.2194     3.1806    13.7589 N.3      1  UNCH -0.6951
   9 N4      -2.0506     4.3436    14.4789 N.2      1  UNCH -0.6960
  10 C1       3.0660     2.5554    14.2523 C.3      1  UNCH -0.0420
  11 C2       3.4969     2.1169    12.8763 C.3      1  UNCH -0.0420
  12 C3       1.2621     2.3302    10.2048 C.3      1  UNCH -0.0420
  13 C4      -0.1169     1.7503    10.2819 C.3      1  UNCH -0.0420
  14 C5      -1.5914     3.1780    14.0512 C.2      1  UNCH  0.4390
  15 C6      -0.9128     5.2700    14.5212 C.3      1  UNCH  0.2460
  16 C7       0.2273     4.5699    13.8096 C.3      1  UNCH  0.3691
  17 C8      -2.5934     1.9817    13.9843 C.3      1  UNCH  0.9310
  18 H11      3.5843     3.3921    14.7040 H        1  UNCH  0.1000
  19 H12      2.7088     1.8054    14.9470 H        1  UNCH  0.1000
  20 H21      4.3042     2.6594    12.3997 H        1  UNCH  0.1000
  21 H22      3.4476     1.0633    12.6332 H        1  UNCH  0.1000
  22 H31      1.4454     3.1283     9.4969 H        1  UNCH  0.1000
  23 H32      2.0957     1.6645    10.3878 H        1  UNCH  0.1000
  24 H41     -0.8767     2.1486     9.6204 H        1  UNCH  0.1000
  25 H42     -0.2092     0.6934    10.4971 H        1  UNCH  0.1000
  26 H61     -0.6578     5.4802    15.5658 H        1  UNCH  0.0000
  27 H62     -1.1644     6.2175    14.0346 H        1  UNCH  0.0000
  28 H71      0.3526     4.9857    12.8038 H        1  UNCH  0.0000
  29 H72      1.1514     4.7075    14.3780 H        1  UNCH  0.0000
@BOND
   1    1   17 1 
   2    2   17 1 
   3    3   17 1 
   4    4    5 1 
   5    5    6 1 
   6    5    7 1 
   7    5    8 1 
   8    6   10 1 
   9    6   11 1 
  10    7   12 1 
  11    7   13 1 
  12    8   14 am
  13    8   16 1 
  14    9   14 2 
  15    9   15 1 
  16   10   11 1 
  17   10   18 1 
  18   10   19 1 
  19   11   20 1 
  20   11   21 1 
  21   12   13 1 
  22   12   22 1 
  23   12   23 1 
  24   13   24 1 
  25   13   25 1 
  26   14   17 1 
  27   15   16 1 
  28   15   26 1 
  29   15   27 1 
  30   16   28 1 
  31   16   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-DIETHYLENEAMIDOTHIOPHOSPHORYL-2-TRICHLOROMETHYL-DELTA-2--
@MOLECULE
FOVHUT
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N11     -0.7437     7.7898    15.0649 N.2      1  FOVH -0.6610
   2 C21     -0.2091     8.1593    16.2615 C.2      1  FOVH  0.7110
   3 N21     -0.6283     9.3490    16.7588 N.3      1  FOVH -0.8500
   4 H121    -0.9581     9.9694    16.0318 H        1  FOVH  0.4000
   5 H221     0.0460     9.7609    17.3887 H        1  FOVH  0.4000
   6 N31      0.6679     7.4866    16.9261 N.2      1  FOVH -0.6960
   7 C41      1.0202     6.2110    16.3554 C.3      1  FOVH  0.8851
   8 N41      2.3205     5.8803    16.8794 N.3      1  FOVH -0.9900
   9 H414     2.2566     6.0805    17.8757 H        1  FOVH  0.3600
  10 H241     2.9303     6.6110    16.5203 H        1  FOVH  0.3600
  11 N51      0.9150     6.1691    14.9409 N.3      1  FOVH -0.8191
  12 C61     -0.1536     6.8328    14.4276 C.2      1  FOVH  0.4390
  13 C11_    -0.6859     6.4138    13.0838 C.3      1  FOVH  0.0610
  14 H1       0.3285     5.4627    16.7639 H        1  FOVH  0.0000
  15 H2       1.1535     5.2673    14.5514 H        1  FOVH  0.4000
  16 H3      -1.2547     5.4868    13.1982 H        1  FOVH  0.0000
  17 H4      -1.3399     7.1871    12.6716 H        1  FOVH  0.0000
  18 H5       0.1438     6.2408    12.3927 H        1  FOVH  0.0000
@BOND
   1    1   12 2 
   2    1    2 am
   3    2    6 2 
   4    2    3 am
   5    3    5 1 
   6    3    4 1 
   7    6    7 1 
   8    7   14 1 
   9    7   11 1 
  10    7    8 1 
  11    8   10 1 
  12    8    9 1 
  13   11   15 1 
  14   11   12 am
  15   12   13 1 
  16   13   18 1 
  17   13   17 1 
  18   13   16 1 
@SUBSTRUCTURE
   1  FOVH    1
@COMMENT
COMMENT 6-(BETA-D-RIBOFURANOSYL)(1,3,5)TRIAZINE-2,4-DIAMINE HEMIHYD
@MOLECULE
FOVJIJ
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       5.5393    -1.2073     2.4868 O.2      1  UNCH -0.5700
   2 O2       1.8954     1.0645     0.6785 O.3      1  UNCH -0.2980
   3 O3       0.9292     2.9795     1.5177 O.2      1  UNCH -0.5700
   4 C1       3.3852    -0.1971     2.2122 C.3      1  UNCH -0.1000
   5 C2       4.6831    -0.4449     2.8950 C.2      1  UNCH  0.5556
   6 C3       4.7415     0.3711     4.1331 C.2      1  UNCH -0.1238
   7 C4       3.6034     1.0854     4.1675 C.2      1  UNCH -0.1900
   8 C5       2.6612     0.8458     3.0642 C.3      1  UNCH -0.0600
   9 C6       5.8964     0.3467     5.0530 C.3      1  UNCH  0.1382
  10 C7       2.9974     1.1381     1.6192 C.3      1  UNCH  0.0530
  11 C8       4.0515     2.1265     1.2132 C.3      1  UNCH  0.0950
  12 C9       0.9506     2.0485     0.7250 C.2      1  UNCH  0.6590
  13 C10     -0.0765     1.8174    -0.3402 C.3      1  UNCH  0.0610
  14 H1       2.8362    -1.0781     1.9061 H        1  UNCH  0.1000
  15 H4       3.3694     1.7942     4.9537 H        1  UNCH  0.1500
  16 H5       1.6317     0.6537     3.3401 H        1  UNCH  0.1000
  17 H61      6.0346    -0.6561     5.4690 H        1  UNCH  0.0000
  18 H62      5.7556     1.0414     5.8872 H        1  UNCH  0.0000
  19 H63      6.8129     0.6328     4.5276 H        1  UNCH  0.0000
  20 H81      4.3850     1.9154     0.1917 H        1  UNCH  0.0000
  21 H82      3.6501     3.1445     1.2334 H        1  UNCH  0.0000
  22 H83      4.9355     2.1108     1.8563 H        1  UNCH  0.0000
  23 H101    -0.5848     0.8661    -0.1645 H        1  UNCH  0.0000
  24 H102    -0.8178     2.6210    -0.3091 H        1  UNCH  0.0000
  25 H103     0.4009     1.8236    -1.3233 H        1  UNCH  0.0000
@BOND
   1    1    5 2 
   2    2   10 1 
   3    2   12 1 
   4    3   12 2 
   5    4    5 1 
   6    4    8 1 
   7    4   10 1 
   8    4   14 1 
   9    5    6 1 
  10    6    7 2 
  11    6    9 1 
  12    7    8 1 
  13    7   15 1 
  14    8   10 1 
  15    8   16 1 
  16    9   17 1 
  17    9   18 1 
  18    9   19 1 
  19   10   11 1 
  20   11   20 1 
  21   11   21 1 
  22   11   22 1 
  23   12   13 1 
  24   13   23 1 
  25   13   24 1 
  26   13   25 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (RS)-6-ACETOXY-3,6-DIMETHYLBICYCLO(3.1.0)HEX-3-EN-2-ONE
@MOLECULE
FOVRAJ
   34    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       2.8948     4.8199     0.0171 N.2      1  FOVR -0.7000
   2 C2       1.7802     4.0452     0.2840 C.2      1  FOVR  0.1820
   3 C3       2.1843     2.7127     0.1612 C.2      1  FOVR  0.4460
   4 N4       3.5258     2.7573    -0.1729 N.3      1  FOVR -0.6290
   5 C5       4.4287     1.7366    -0.4144 C.2      1  FOVR  0.2290
   6 C6       5.6910     2.1078    -0.7238 C.2      1  FOVR  0.0210
   7 N7       6.1697     3.4135    -0.8229 N.2      1  FOVR -0.6210
   8 C8       5.2802     4.3393    -0.5862 C.2      1  FOVR  0.6490
   9 C81      3.9437     4.0373    -0.2571 C.2      1  FOVR  0.7510
  10 C9       0.4676     4.6236     0.6199 C.3      1  FOVR  0.1680
  11 N10      1.5390     1.5134     0.3024 N.3      1  FOVR -0.8960
  12 O11      5.5608     5.6674    -0.6356 O.3      1  FOVR -0.4300
  13 C12      6.9122     6.0208    -0.9676 C.3      1  FOVR  0.4235
  14 C13      6.9810     7.5235    -0.9613 C.2      1  FOVR -0.1435
  15 C14      6.6993     8.2535    -2.1251 C.2      1  FOVR -0.1500
  16 C15      6.7371     9.6487    -2.1110 C.2      1  FOVR -0.1500
  17 C16      7.0489    10.3269    -0.9345 C.2      1  FOVR -0.1500
  18 C17      7.3217     9.6121     0.2301 C.2      1  FOVR -0.1500
  19 C18      7.2847     8.2169     0.2192 C.2      1  FOVR -0.1500
  20 H1       2.9492     5.8366     0.0190 H        1  FOVR  0.4500
  21 H5       4.1129     0.7019    -0.3517 H        1  FOVR  0.1500
  22 H6       6.4331     1.3347    -0.9212 H        1  FOVR  0.1500
  23 H91      0.1116     4.2097     1.5673 H        1  FOVR  0.0000
  24 H92      0.5438     5.7102     0.7162 H        1  FOVR  0.0000
  25 H93     -0.2513     4.3873    -0.1693 H        1  FOVR  0.0000
  26 H101     1.9527     0.5950     0.1833 H        1  FOVR  0.4000
  27 H102     0.5532     1.4332     0.5468 H        1  FOVR  0.4000
  28 H121     7.1733     5.6323    -1.9592 H        1  FOVR  0.0000
  29 H122     7.6060     5.6053    -0.2270 H        1  FOVR  0.0000
  30 H14      6.4553     7.7427    -3.0540 H        1  FOVR  0.1500
  31 H15      6.5285    10.2092    -3.0194 H        1  FOVR  0.1500
  32 H16      7.0841    11.4138    -0.9263 H        1  FOVR  0.1500
  33 H17      7.5686    10.1441     1.1459 H        1  FOVR  0.1500
  34 H18      7.5022     7.6772     1.1383 H        1  FOVR  0.1500
@BOND
   1    1   20 1 
   2    1    9 2 
   3    1    2 1 
   4    2   10 1 
   5    2    3 2 
   6    3   11 1 
   7    3    4 1 
   8    4    9 am
   9    4    5 1 
  10    5   21 1 
  11    5    6 2 
  12    6   22 1 
  13    6    7 1 
  14    7    8 2 
  15    8   12 1 
  16    8    9 1 
  17   10   25 1 
  18   10   24 1 
  19   10   23 1 
  20   11   27 1 
  21   11   26 1 
  22   12   13 1 
  23   13   29 1 
  24   13   28 1 
  25   13   14 1 
  26   14   19 1 
  27   14   15 2 
  28   15   30 1 
  29   15   16 1 
  30   16   31 1 
  31   16   17 2 
  32   17   32 1 
  33   17   18 1 
  34   18   33 1 
  35   18   19 2 
  36   19   34 1 
@SUBSTRUCTURE
   1  FOVR    1
@COMMENT
COMMENT 3-AMINO-2-METHYL-8-(BENZYLOXY)IMIDAZO(1,2-A)PYRAZIN-1-IUM M
@MOLECULE
FOVRUD
   34    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       5.1018    -4.0135    -1.8533 N.2      1  FOVR -0.5120
   2 N2       5.4694    -5.2049    -2.3987 N.3      1  FOVR -0.3680
   3 C3       4.6203    -6.1978    -2.8167 C.2      1  FOVR  0.5690
   4 C4       3.1573    -5.9116    -2.6271 C.3      1  FOVR  0.0610
   5 C5       2.8579    -4.4286    -2.7983 C.3      1  FOVR  0.0610
   6 C6       3.8676    -3.6246    -1.9890 C.2      1  FOVR  0.3028
   7 O7       5.0335    -7.2669    -3.2549 O.2      1  FOVR -0.5700
   8 C8       2.9131    -4.0074    -4.2680 C.3      1  FOVR  0.0000
   9 C11      3.4571    -2.3250    -1.3541 C.2      1  FOVR  0.0862
  10 C21      4.3268    -1.7262    -0.4298 C.2      1  FOVR -0.1500
  11 C31      4.0009    -0.5130     0.1890 C.2      1  FOVR -0.1500
  12 C41      2.7966     0.1137    -0.1186 C.2      1  FOVR  0.3870
  13 C51      1.9184    -0.4634    -1.0353 C.2      1  FOVR -0.1500
  14 C61      2.2505    -1.6812    -1.6508 C.2      1  FOVR -0.1500
  15 N12      2.4562     1.3905     0.5277 N.3      1  FOVR -0.6370
  16 C22      1.3838     2.1443     0.2169 C.2      1  FOVR  0.6500
  17 N32      1.3969     3.2274     1.0020 N.2      1  FOVR -0.7000
  18 C42      2.4819     3.1991     1.8362 C.2      1  FOVR  0.2000
  19 C52      3.1572     2.0463     1.5462 C.2      1  FOVR  0.2000
  20 H2       6.4632    -5.4167    -2.4150 H        1  FOVR  0.3700
  21 H41      2.8922    -6.2388    -1.6144 H        1  FOVR  0.0000
  22 H42      2.5785    -6.5093    -3.3395 H        1  FOVR  0.0000
  23 H5       1.8459    -4.2560    -2.4178 H        1  FOVR  0.0000
  24 H81      2.6761    -2.9449    -4.3841 H        1  FOVR  0.0000
  25 H82      3.9073    -4.1629    -4.7006 H        1  FOVR  0.0000
  26 H83      2.1916    -4.5781    -4.8619 H        1  FOVR  0.0000
  27 H21      5.2759    -2.2029    -0.1817 H        1  FOVR  0.1500
  28 H31      4.7202    -0.0993     0.8848 H        1  FOVR  0.1500
  29 H51      0.9671    -0.0193    -1.3000 H        1  FOVR  0.1500
  30 H61      1.5482    -2.0974    -2.3687 H        1  FOVR  0.1500
  31 H22      0.6311     1.9465    -0.5343 H        1  FOVR  0.1500
  32 H32      0.6949     3.9641     0.9708 H        1  FOVR  0.4500
  33 H421     2.6308     4.0063     2.5320 H        1  FOVR  0.1500
  34 H52      4.0538     1.6197     1.9610 H        1  FOVR  0.1500
@BOND
   1    1    6 2 
   2    1    2 1 
   3    2   20 1 
   4    2    3 am
   5    3    7 2 
   6    3    4 1 
   7    4   22 1 
   8    4   21 1 
   9    4    5 1 
  10    5   23 1 
  11    5    8 1 
  12    5    6 1 
  13    6    9 1 
  14    8   26 1 
  15    8   25 1 
  16    8   24 1 
  17    9   14 1 
  18    9   10 2 
  19   10   27 1 
  20   10   11 1 
  21   11   28 1 
  22   11   12 2 
  23   12   15 1 
  24   12   13 1 
  25   13   29 1 
  26   13   14 2 
  27   14   30 1 
  28   15   19 1 
  29   15   16 am
  30   16   31 1 
  31   16   17 2 
  32   17   32 1 
  33   17   18 1 
  34   18   33 1 
  35   18   19 2 
  36   19   34 1 
@SUBSTRUCTURE
   1  FOVR    1
@COMMENT
COMMENT 6-(4-(IMIDAZOL-1-YL-3-IUM)PHENYL)-5-METHYL-2,3,4,5-TETRAHYD
@MOLECULE
FOWBEY
   23    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      4.2340     1.7216     6.6301 CL       1  UNCH -0.2090
   2 N1       1.2892     5.7307     3.7507 N.2      1  UNCH -0.5653
   3 C2       0.8987     6.3983     4.8857 C.2      1  UNCH  0.0772
   4 C3       1.3911     5.7859     6.0146 C.2      1  UNCH -0.3016
   5 N4       2.1057     4.7104     5.5673 N.3      1  UNCH  0.5052
   6 N5       2.7715     3.8165     6.3586 N.2      1  UNCH -0.6520
   7 C6       3.3752     2.8810     5.6817 C.2      1  UNCH  0.6446
   8 C61      3.3555     2.7768     4.2014 C.2      1  UNCH  0.1854
   9 N7       3.9633     1.8274     3.4353 N.2      1  UNCH -0.1710
  10 N8       3.7230     2.0662     2.2135 N.2      1  UNCH -0.2460
  11 C9       2.8661     3.2962     2.0829 C.3      1  UNCH  0.3842
  12 C91      2.6822     3.6901     3.5053 C.2      1  UNCH -0.0932
  13 C92      2.0129     4.7206     4.1809 C.2      1  UNCH  0.1415
  14 C10      3.6339     4.3376     1.2711 C.3      1  UNCH  0.0000
  15 C11      1.5574     2.9046     1.3995 C.3      1  UNCH  0.0000
  16 H2       0.2821     7.2869     4.8302 H        1  UNCH  0.1500
  17 H3       1.3021     6.0092     7.0671 H        1  UNCH  0.1500
  18 H101     4.5896     4.5920     1.7445 H        1  UNCH  0.0000
  19 H102     3.0567     5.2624     1.1612 H        1  UNCH  0.0000
  20 H103     3.8626     3.9604     0.2677 H        1  UNCH  0.0000
  21 H111     1.0239     2.1314     1.9650 H        1  UNCH  0.0000
  22 H112     0.8886     3.7662     1.2953 H        1  UNCH  0.0000
  23 H113     1.7449     2.4990     0.3987 H        1  UNCH  0.0000
@BOND
   1    1    7 1 
   2    2    3 1 
   3    2   13 2 
   4    3    4 2 
   5    3   16 1 
   6    4    5 1 
   7    4   17 1 
   8    5    6 1 
   9    5   13 am
  10    6    7 2 
  11    7    8 1 
  12    8    9 1 
  13    8   12 2 
  14    9   10 2 
  15   10   11 1 
  16   11   12 1 
  17   11   14 1 
  18   11   15 1 
  19   12   13 1 
  20   14   18 1 
  21   14   19 1 
  22   14   20 1 
  23   15   21 1 
  24   15   22 1 
  25   15   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 6-CHLORO-9,9-DIMETHYL-9H-IMIDAZO(1,2-B)PYRAZOLO(4,3-D)PYRID
@MOLECULE
FOWPOW
   28    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       9.0722     7.4705    -2.3992 O.2      1  FOWP -0.5700
   2 O2       3.9166     1.9376     0.8093 O.3      1  FOWP -0.3625
   3 N1      13.1973     5.3034    -1.8716 N.2      1  FOWP -0.3381
   4 N2      13.3699     4.0565    -1.3069 N.2      1  FOWP  0.0000
   5 N3      12.2090     3.5321    -0.9231 N.2      1  FOWP -0.4180
   6 N4      11.2846     4.4459    -1.2423 N.3      1  FOWP  0.7716
   7 N5       9.9690     4.2819    -1.0091 N.2      1  FOWP -0.6520
   8 N6      11.1867     6.6014    -2.2422 N.3      1  FOWP -0.4940
   9 N7       7.8462     5.3508    -1.2589 N.3      1  FOWP -0.5500
  10 C1      11.9080     5.5246    -1.8225 C.2      1  FOWP  0.2505
  11 C2       9.2209     5.2827    -1.3901 C.2      1  FOWP  0.5000
  12 C3       9.8285     6.5676    -2.0652 C.2      1  FOWP  0.6300
  13 C4       6.9280     4.4356    -0.7204 C.2      1  FOWP  0.1000
  14 C5       5.5675     4.7817    -0.7214 C.2      1  FOWP -0.1500
  15 C6       4.5961     3.9192    -0.2013 C.2      1  FOWP -0.1500
  16 C7       4.9569     2.6855     0.3348 C.2      1  FOWP  0.0825
  17 C8       6.3012     2.3261     0.3440 C.2      1  FOWP -0.1500
  18 C9       7.2731     3.1944    -0.1788 C.2      1  FOWP -0.1500
  19 C10      4.2400     0.6694     1.3661 C.3      1  FOWP  0.2800
  20 H60     11.6414     7.3957    -2.6690 H        1  FOWP  0.3700
  21 H7       7.4300     6.2110    -1.6132 H        1  FOWP  0.4000
  22 H5       5.2392     5.7348    -1.1297 H        1  FOWP  0.1500
  23 H6       3.5497     4.2146    -0.2158 H        1  FOWP  0.1500
  24 H8       6.6382     1.3775     0.7492 H        1  FOWP  0.1500
  25 H9       8.3052     2.8598    -0.1443 H        1  FOWP  0.1500
  26 H110     3.3073     0.2018     1.6962 H        1  FOWP  0.0000
  27 H210     4.8872     0.7766     2.2429 H        1  FOWP  0.0000
  28 H310     4.6942     0.0132     0.6163 H        1  FOWP  0.0000
@BOND
   1    1   12 2 
   2    2   19 1 
   3    2   16 1 
   4    3   10 2 
   5    3    4 1 
   6    4    5 2 
   7    5    6 1 
   8    6   10 am
   9    6    7 1 
  10    7   11 2 
  11    8   20 1 
  12    8   12 am
  13    8   10 am
  14    9   21 1 
  15    9   13 1 
  16    9   11 am
  17   11   12 1 
  18   13   18 2 
  19   13   14 1 
  20   14   22 1 
  21   14   15 2 
  22   15   23 1 
  23   15   16 1 
  24   16   17 2 
  25   17   24 1 
  26   17   18 1 
  27   18   25 1 
  28   19   28 1 
  29   19   27 1 
  30   19   26 1 
@SUBSTRUCTURE
   1  FOWP    1
@COMMENT
COMMENT 6-(4-METHOXYANILINO)-7-OXO-7,8-DIHYDROTETRAZOLO(5,1-B)(1,2,
@MOLECULE
FOWVES
   16    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       8.4333    -1.4990     4.5780 S.3      1  UNCH -0.2020
   2 S2       9.0513     1.2831     7.7835 S.3      1  UNCH -0.2820
   3 O1       7.6133    -0.8694     7.4562 O.2      1  UNCH -0.5700
   4 O2       7.6195    -2.5783     1.8347 O.2      1  UNCH -0.5700
   5 C1       8.9298    -0.1867     5.5662 C.2      1  UNCH  0.1154
   6 C2       8.9326    -0.9584     3.0276 C.2      1  UNCH  0.1154
   7 C3       8.4041    -0.0952     6.9453 C.2      1  UNCH  0.6966
   8 C4       8.4097    -1.6503     1.8299 C.2      1  UNCH  0.6966
   9 C2B      9.7779     0.7969     5.2681 C.2      1  UNCH  0.1154
  10 C1B      9.7807     0.0251     2.7295 C.2      1  UNCH  0.1154
  11 C4B      9.9848     1.7381     6.3897 C.2      1  UNCH  0.6966
  12 S2B      9.0594    -0.9713     0.3677 S.3      1  UNCH -0.2820
  13 S1B     10.6353     1.0548     3.8040 S.3      1  UNCH -0.2020
  14 C3B      9.9904     0.1830     1.2743 C.2      1  UNCH  0.6966
  15 O2B     10.7076     2.7193     6.3686 O.2      1  UNCH -0.5700
  16 O1B     10.7137     1.0104     0.7472 O.2      1  UNCH -0.5700
@BOND
   1    1    5 1 
   2    1    6 1 
   3    2    7 1 
   4    2   11 1 
   5    3    7 2 
   6    4    8 2 
   7    5    7 1 
   8    5    9 2 
   9    6    8 1 
  10    6   10 2 
  11    8   12 1 
  12    9   11 1 
  13    9   13 1 
  14   10   13 1 
  15   10   14 1 
  16   11   15 2 
  17   12   14 1 
  18   14   16 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT DITHIENO(3,4-B,3',4'-E)(1,4)DITHIINE-1,3,5,7-TETRAONE
@MOLECULE
FOWZAS
   29    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       9.4339     0.9133    -3.5671 C.3      1  UNCH  0.0000
   2 C2       8.7608    -0.4832    -3.5112 C.3      1  UNCH  0.0000
   3 C3       7.5981    -0.2007    -2.5385 C.3      1  UNCH  0.0000
   4 C4       8.0794     0.3257    -1.1671 C.3      1  UNCH  0.0000
   5 C5       9.0253     1.5407    -1.3228 C.3      1  UNCH  0.0000
   6 C6      10.1876     1.1473    -2.2468 C.3      1  UNCH  0.2800
   7 C7       8.1970     1.8919    -3.5073 C.3      1  UNCH  0.0000
   8 C8       7.0119     0.9158    -3.4206 C.3      1  UNCH  0.0610
   9 C9       8.3269     2.6129    -2.1649 C.3      1  UNCH  0.0000
  10 C10      6.9361     0.2063    -4.7521 C.2      1  UNCH  0.4480
  11 C11      8.0554    -0.7977    -4.8434 C.3      1  UNCH  0.0610
  12 C12     12.0288     2.3743    -1.4377 C.2      1  UNCH  0.6600
  13 O1       6.1203     0.4358    -5.6305 O.2      1  UNCH -0.5700
  14 O2      11.1189     2.2232    -2.4322 O.3      1  UNCH -0.4300
  15 O3      12.1248     1.6952    -0.4288 O.2      1  UNCH -0.5700
  16 H1      10.0549     1.0669    -4.4547 H        1  UNCH  0.0000
  17 H2       9.4373    -1.2827    -3.1971 H        1  UNCH  0.0000
  18 H3       6.9266    -1.0598    -2.4281 H        1  UNCH  0.0000
  19 H4       7.2097     0.6152    -0.5653 H        1  UNCH  0.0000
  20 H5       8.5997    -0.4769    -0.6312 H        1  UNCH  0.0000
  21 H6       9.3490     1.9366    -0.3565 H        1  UNCH  0.0000
  22 H7      10.7191     0.2448    -1.9209 H        1  UNCH  0.0000
  23 H8       8.1389     2.5722    -4.3618 H        1  UNCH  0.0000
  24 H9       6.0576     1.3257    -3.0878 H        1  UNCH  0.0000
  25 H10      7.3614     2.9174    -1.7477 H        1  UNCH  0.0000
  26 H11      8.9480     3.5103    -2.2632 H        1  UNCH  0.0000
  27 H12      7.6408    -1.8088    -4.8531 H        1  UNCH  0.0000
  28 H13      8.6913    -0.6113    -5.7110 H        1  UNCH  0.0000
  29 H14     12.6864     3.2232    -1.6809 H        1  UNCH  0.0600
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1   16 1 
   5    2    3 1 
   6    2   11 1 
   7    2   17 1 
   8    3    4 1 
   9    3    8 1 
  10    3   18 1 
  11    4    5 1 
  12    4   19 1 
  13    4   20 1 
  14    5    6 1 
  15    5    9 1 
  16    5   21 1 
  17    6   14 1 
  18    6   22 1 
  19    7    8 1 
  20    7    9 1 
  21    7   23 1 
  22    8   10 1 
  23    8   24 1 
  24    9   25 1 
  25    9   26 1 
  26   10   11 1 
  27   10   13 2 
  28   11   27 1 
  29   11   28 1 
  30   12   14 1 
  31   12   15 2 
  32   12   29 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-OXOTETRACYCLO(6.2.1.0-2,6-.0-5,10-)UNDEC-9-YL FORMATE
@MOLECULE
FOYMAH
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.7102     5.5013     4.7097 N.3      1  FOYM -0.7544
   2 N2      -1.0669     5.5166     2.4430 N.2      1  FOYM -0.7544
   3 C4      -1.3123     5.9872     3.6463 C.2      1  FOYM  0.7308
   4 C5      -2.2827     7.0770     3.8063 C.2      1  FOYM -0.0220
   5 C6      -3.3586     6.9491     4.6988 C.2      1  FOYM -0.1500
   6 C7      -4.2808     7.9862     4.8489 C.2      1  FOYM -0.1500
   7 C8      -4.1368     9.1596     4.1122 C.2      1  FOYM -0.1500
   8 C9      -3.0732     9.3001     3.2237 C.2      1  FOYM -0.1500
   9 C10     -2.1500     8.2645     3.0694 C.2      1  FOYM -0.1500
  10 H6      -3.5041     6.0371     5.2749 H        1  FOYM  0.1500
  11 H7      -5.1177     7.8820     5.5376 H        1  FOYM  0.1500
  12 H8      -4.8565     9.9680     4.2309 H        1  FOYM  0.1500
  13 H9      -2.9646    10.2223     2.6551 H        1  FOYM  0.1500
  14 H10     -1.3195     8.4072     2.3803 H        1  FOYM  0.1500
  15 H11     -0.0347     4.7514     4.6609 H        1  FOYM  0.4500
  16 H21     -0.8989     5.9050     5.6224 H        1  FOYM  0.4500
  17 H12     -0.4117     4.7666     2.2723 H        1  FOYM  0.4500
  18 H22     -1.5658     5.8957     1.6436 H        1  FOYM  0.4500
@BOND
   1    1   16 1 
   2    1   15 1 
   3    1    3 am
   4    2   18 1 
   5    2   17 1 
   6    2    3 2 
   7    3    4 1 
   8    4    9 1 
   9    4    5 2 
  10    5   10 1 
  11    5    6 1 
  12    6   11 1 
  13    6    7 2 
  14    7   12 1 
  15    7    8 1 
  16    8   13 1 
  17    8    9 2 
  18    9   14 1 
@SUBSTRUCTURE
   1  FOYM    1
@COMMENT
COMMENT BENZAMIDINIUM PYRUVATE
@MOLECULE
FOYNUC
   27    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.5928     2.7169     0.5926 O.3      1  UNCH -0.2800
   2 C2      -0.2209     2.0033    -0.2274 C.2      1  UNCH  0.2200
   3 C3       0.0577     2.2313    -1.5534 C.2      1  UNCH -0.1500
   4 C4       1.8879     3.8012    -2.5536 C.2      1  UNCH -0.1500
   5 C5       2.9065     4.6794    -2.1608 C.2      1  UNCH -0.1500
   6 C6       4.2771     5.9164    -0.4618 C.3      1  UNCH  0.1435
   7 C7       4.7409     5.8319     0.9915 C.3      1  UNCH  0.0000
   8 C8       3.5442     5.7850     1.9333 C.3      1  UNCH  0.0000
   9 C9       2.7125     4.5316     1.6726 C.3      1  UNCH  0.1435
  10 C10      2.4257     4.3075     0.2133 C.2      1  UNCH -0.1435
  11 C11      3.1868     4.9250    -0.8053 C.2      1  UNCH -0.1435
  12 C12      1.1327     3.1611    -1.5595 C.2      1  UNCH  0.0000
  13 C13      1.4242     3.4311    -0.2240 C.2      1  UNCH  0.1400
  14 N21     -1.1904     1.1691     0.4066 N.2      1  UNCH  0.9600
  15 O22     -1.9295     0.5208    -0.3472 O.3      1  UNCH -0.5200
  16 O23     -1.2237     1.1526     1.6433 O.2      1  UNCH -0.5200
  17 H13     -0.4431     1.7877    -2.4025 H        1  UNCH  0.1500
  18 H14      1.6933     3.6248    -3.6075 H        1  UNCH  0.1500
  19 H15      3.4899     5.1801    -2.9326 H        1  UNCH  0.1500
  20 H16      5.1426     5.7586    -1.1163 H        1  UNCH  0.0000
  21 H26      3.8909     6.9243    -0.6597 H        1  UNCH  0.0000
  22 H17      5.3563     4.9346     1.1352 H        1  UNCH  0.0000
  23 H27      5.3731     6.6956     1.2261 H        1  UNCH  0.0000
  24 H18      3.8827     5.7918     2.9754 H        1  UNCH  0.0000
  25 H28      2.9272     6.6810     1.7889 H        1  UNCH  0.0000
  26 H19      1.7726     4.6037     2.2323 H        1  UNCH  0.0000
  27 H29      3.2521     3.6539     2.0498 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   13 1 
   3    2    3 2 
   4    2   14 1 
   5    3   12 1 
   6    3   17 1 
   7    4    5 2 
   8    4   12 1 
   9    4   18 1 
  10    5   11 1 
  11    5   19 1 
  12    6    7 1 
  13    6   11 1 
  14    6   20 1 
  15    6   21 1 
  16    7    8 1 
  17    7   22 1 
  18    7   23 1 
  19    8    9 1 
  20    8   24 1 
  21    8   25 1 
  22    9   10 1 
  23    9   26 1 
  24    9   27 1 
  25   10   11 2 
  26   10   13 1 
  27   12   13 2 
  28   14   15 1 
  29   14   16 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-NITRO-6,7,8,9-TETRAHYDRONAPHTHO(1,2-B)FURAN (MUTAGENIC AG
@MOLECULE
FUCMIZ
   13    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      2.8016    10.3139     2.4149 CL       1  FUCM -0.3701
   2 CL2     -0.4016    10.0818     1.8145 CL       1  FUCM -0.3701
   3 SI1      1.2269     9.0173     2.4334 SI       1  FUCM  1.2872
   4 N1       0.9563     8.3678     4.0053 N.3      1  FUCM -0.8870
   5 C1       0.0922     7.1926     4.1746 C.3      1  FUCM  0.2700
   6 C2       0.7665     9.2532     5.1621 C.3      1  FUCM  0.2700
   7 H11     -0.9684     7.4516     4.0702 H        1  FUCM  0.0000
   8 H12      0.2390     6.7303     5.1581 H        1  FUCM  0.0000
   9 H21      0.8799     8.7030     6.1040 H        1  FUCM  0.0000
  10 H22      1.5189    10.0503     5.1909 H        1  FUCM  0.0000
  11 H23     -0.2254     9.7208     5.1551 H        1  FUCM  0.0000
  12 H1       1.4819     7.9148     1.4776 H        1  FUCM -0.2000
  13 H2       0.3274     6.4135     3.4389 H        1  FUCM  0.0000
@BOND
   1    1    3 1 
   2    2    3 1 
   3    3   12 1 
   4    3    4 1 
   5    4    6 1 
   6    4    5 1 
   7    5   13 1 
   8    5    8 1 
   9    5    7 1 
  10    6   11 1 
  11    6   10 1 
  12    6    9 1 
@SUBSTRUCTURE
   1  FUCM    1
@COMMENT
COMMENT DICHLORO(DIMETHYLAMINO)SILANE (AT 94 DEG.K)
@MOLECULE
FUCMUL
   10    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.8343     1.6737     0.9612 S.3      1  UNCH -0.1090
   2 N1      -0.6751     4.0260     1.4873 N.2      1  UNCH -0.6371
   3 C1      -0.0178     3.1566     0.6684 C.2      1  UNCH  0.3680
   4 C2       1.1482     1.6028    -0.7395 C.2      1  UNCH  0.2281
   5 H2       1.7138     0.7797    -1.1588 H        1  UNCH  0.1500
   6 C1B      0.0177     3.4494    -0.6683 C.2      1  UNCH  0.3680
   7 C2B     -1.1483     5.0032     0.7396 C.2      1  UNCH  0.2281
   8 N1B      0.6750     2.5800    -1.4872 N.2      1  UNCH -0.6371
   9 S1B     -0.8344     4.9323    -0.9611 S.3      1  UNCH -0.1090
  10 H2B     -1.7139     5.8263     1.1589 H        1  UNCH  0.1500
@BOND
   1    1    3 1 
   2    1    4 1 
   3    2    3 1 
   4    2    7 2 
   5    3    6 2 
   6    4    5 1 
   7    4    8 2 
   8    6    8 1 
   9    6    9 1 
  10    7    9 1 
  11    7   10 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT THIAZOLO(5,4-D)THIAZOLE
@MOLECULE
FUCTIG01
    4     3    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       6.0035     1.2655     1.3334 O.2      1  FUCT -0.6867
   2 O2       5.1570     3.0749     0.5343 O.3      1  FUCT -0.6867
   3 O3       7.2750     2.9431     0.8889 O.3      1  FUCT -0.6867
   4 N1       6.1452     2.4278     0.9189 N.2      1  FUCT  1.0600
@BOND
   1    1    4 2 
   2    2    4 1 
   3    3    4 1 
@SUBSTRUCTURE
   1  FUCT    1
@COMMENT
COMMENT (TRUNCATED TO NITRATE ANION)
@MOLECULE
FUCWIJ
   35    37    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.2819    -0.5120     2.0686 N.3      1  UNCH -0.4691
   2 C2       0.4186    -1.8509     1.7021 C.2      1  UNCH  0.4400
   3 N3       0.3130    -2.8999     2.4753 N.2      1  UNCH -0.5760
   4 C4       0.0475    -2.5235     3.7549 C.2      1  UNCH -0.0256
   5 C5      -0.1117    -1.2460     4.2568 C.2      1  UNCH  0.1412
   6 C6       0.0113    -0.1036     3.3707 C.2      1  UNCH  0.5860
   7 N7      -0.3897    -1.2516     5.5987 N.2      1  UNCH -0.5653
   8 C8      -0.3799    -2.5297     5.9202 C.2      1  UNCH  0.0365
   9 N9      -0.1295    -3.3409     4.8370 N.3      1  UNCH  0.0476
  10 C1       0.4521     0.5334     1.0695 C.3      1  UNCH  0.3691
  11 N6      -0.1320     1.0947     3.8296 N.2      1  UNCH -0.8500
  12 C1_     -0.1096    -4.7890     4.8800 C.3      1  UNCH  0.5356
  13 C2_     -1.2173    -5.4539     4.0634 C.3      1  UNCH  0.2800
  14 C3_     -0.6040    -6.8267     3.8407 C.3      1  UNCH  0.2800
  15 C4_      0.8912    -6.5315     3.6961 C.3      1  UNCH  0.2800
  16 C5_      1.3517    -6.4117     2.2417 C.3      1  UNCH  0.2800
  17 O4_      1.1453    -5.2689     4.3652 O.3      1  UNCH -0.5600
  18 O2_     -2.4622    -5.5665     4.7611 O.3      1  UNCH -0.6800
  19 O3_     -0.8257    -7.6250     5.0169 O.3      1  UNCH -0.6800
  20 O5_      0.5411    -5.5051     1.5016 O.3      1  UNCH -0.6800
  21 H21      0.6379    -1.9981     0.6309 H        1  UNCH  0.0600
  22 H81     -0.5497    -2.9244     6.9147 H        1  UNCH  0.1500
  23 H61     -0.3223     1.0110     4.8422 H        1  UNCH  0.4000
  24 H1_     -0.1727    -5.0837     5.9354 H        1  UNCH  0.0000
  25 H2_     -1.3979    -4.9577     3.1051 H        1  UNCH  0.0000
  26 H3_     -1.0391    -7.3712     2.9979 H        1  UNCH  0.0000
  27 H4_      1.4996    -7.2887     4.2031 H        1  UNCH  0.0000
  28 H5_      1.2945    -7.3855     1.7459 H        1  UNCH  0.0000
  29 H51_     2.3854    -6.0548     2.1884 H        1  UNCH  0.0000
  30 H1       1.3236     1.1518     1.3100 H        1  UNCH  0.0000
  31 H2      -0.4348     1.1751     1.0289 H        1  UNCH  0.0000
  32 H3       0.6037     0.1238     0.0651 H        1  UNCH  0.0000
  33 H22     -2.8988    -4.6953     4.7074 H        1  UNCH  0.4000
  34 H32     -1.7626    -7.4662     5.2581 H        1  UNCH  0.4000
  35 H52      0.6846    -4.6138     1.8929 H        1  UNCH  0.4000
@BOND
   1    1    2 am
   2    1    6 am
   3    1   10 1 
   4    2    3 2 
   5    2   21 1 
   6    3    4 1 
   7    4    5 2 
   8    4    9 1 
   9    5    6 1 
  10    5    7 1 
  11    6   11 2 
  12    7    8 2 
  13    8    9 am
  14    8   22 1 
  15    9   12 1 
  16   10   30 1 
  17   10   31 1 
  18   10   32 1 
  19   11   23 1 
  20   12   13 1 
  21   12   17 1 
  22   12   24 1 
  23   13   14 1 
  24   13   18 1 
  25   13   25 1 
  26   14   15 1 
  27   14   19 1 
  28   14   26 1 
  29   15   16 1 
  30   15   17 1 
  31   15   27 1 
  32   16   20 1 
  33   16   28 1 
  34   16   29 1 
  35   18   33 1 
  36   19   34 1 
  37   20   35 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N-6--DIDEHYDRO-1,6-DIHYDRO-1-METHYLADENOSINE TRIHYDRATE
@MOLECULE
FUCWOP
   25    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       3.2106     3.1271     3.1369 N.2      1  FUCW -0.6200
   2 C2       3.5531     2.9399     4.4207 C.2      1  FUCW  0.7200
   3 N2       4.3123     3.9168     5.0119 N.3      1  FUCW -0.9000
   4 N3       3.2255     1.8885     5.1761 N.2      1  FUCW -0.5670
   5 C4       2.4693     0.9946     4.5345 C.2      1  FUCW  0.1054
   6 C5       2.0273     1.0587     3.2273 C.2      1  FUCW  0.2272
   7 C6       2.4353     2.1953     2.5275 C.2      1  FUCW  0.6710
   8 N7       1.2643    -0.0507     2.9325 N.2      1  FUCW -0.5653
   9 C8       1.2479    -0.7664     4.0399 C.2      1  FUCW  0.0365
  10 N9       1.9678    -0.1703     5.0402 N.3      1  FUCW  0.0332
  11 N11      2.0779     2.4737     1.1469 N.2      1  FUCW -0.0830
  12 C12      1.3671     1.5941     0.3966 C.2      1  FUCW  0.2110
  13 C13      1.0309     1.8805    -0.9255 C.2      1  FUCW -0.1500
  14 C14      1.4258     3.0818    -1.4911 C.2      1  FUCW -0.1500
  15 C15      2.1516     3.9765    -0.7229 C.2      1  FUCW -0.1500
  16 C16      2.4673     3.6533     0.5938 C.2      1  FUCW  0.2110
  17 H21      4.7681     3.5997     5.8584 H        1  FUCW  0.4000
  18 H22      4.8587     4.4760     4.3747 H        1  FUCW  0.4000
  19 H8       0.7388    -1.7132     4.1815 H        1  FUCW  0.1500
  20 H9       2.1045    -0.5143     5.9816 H        1  FUCW  0.2700
  21 H12      1.0576     0.6468     0.8221 H        1  FUCW  0.1500
  22 H13      0.4608     1.1610    -1.5105 H        1  FUCW  0.1500
  23 H14      1.1694     3.3184    -2.5227 H        1  FUCW  0.1500
  24 H15      2.4719     4.9274    -1.1442 H        1  FUCW  0.1500
  25 H16      3.0322     4.3557     1.2023 H        1  FUCW  0.1500
@BOND
   1    1    7 1 
   2    1    2 2 
   3    2    4 am
   4    2    3 am
   5    3   18 1 
   6    3   17 1 
   7    4    5 2 
   8    5   10 am
   9    5    6 1 
  10    6    8 1 
  11    6    7 2 
  12    7   11 1 
  13    8    9 2 
  14    9   19 1 
  15    9   10 am
  16   10   20 1 
  17   11   16 2 
  18   11   12 1 
  19   12   21 1 
  20   12   13 2 
  21   13   22 1 
  22   13   14 1 
  23   14   23 1 
  24   14   15 2 
  25   15   24 1 
  26   15   16 1 
  27   16   25 1 
@SUBSTRUCTURE
   1  FUCW    1
@COMMENT
COMMENT N-(2-AMINO-6-PURINYL)PYRIDINIUM CHLORIDE DIHYDRATE
@MOLECULE
FUDPOJ
    8     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.7374     0.2698     1.9728 O.2      1  UNCH -0.5700
   2 O2       0.8399    -1.8010     3.4104 O.3      1  UNCH -0.5267
   3 C1       0.4730     0.2119     1.9746 C.2      1  UNCH  0.5412
   4 C2       1.3428    -0.7791     2.6388 C.2      1  UNCH  0.0911
   5 H2      -0.1317    -1.6989     3.4081 H        1  UNCH  0.4500
   6 C2G      1.3449    -0.7786     1.3123 C.2      1  UNCH  0.0911
   7 O2G      0.8443    -1.7999     0.5384 O.3      1  UNCH -0.5267
   8 H2G     -0.1274    -1.6978     0.5378 H        1  UNCH  0.4500
@BOND
   1    1    3 2 
   2    2    4 1 
   3    2    5 1 
   4    3    4 1 
   5    3    6 1 
   6    4    6 2 
   7    6    7 1 
   8    7    8 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3-DIHYDROXYCYCLOPROPEN-1-ONE (AT 135 DEG.K) DELTIC ACID
@MOLECULE
FUDXUX
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       1.5784     1.1856     1.9529 N.1      1  CHGB -0.5571
   2 N2       1.1344     4.5865     1.7378 N.3      1  CHGB -0.9060
   3 C1       1.8951     2.2488     1.6194 C.1      1  CHGB  0.3571
   4 C2       2.2041     3.6364     1.2504 C.3      1  CHGB  0.7030
   5 C3       1.0652     4.7550     3.2174 C.3      1  CHGB  0.5030
   6 H28      1.2862     5.5067     1.3048 H        1  CHGB  0.4500
   7 H29      0.2179     4.2600     1.3971 H        1  CHGB  0.4500
   8 H21      2.2340     3.7530     0.1630 H        1  CHGB  0.0000
   9 H22      3.1549     3.9775     1.6704 H        1  CHGB  0.0000
  10 H31      0.2930     5.5001     3.4220 H        1  CHGB  0.0000
  11 H32      0.7969     3.7978     3.6693 H        1  CHGB  0.0000
  12 H33      2.0380     5.1065     3.5686 H        1  CHGB  0.0000
@BOND
   1    1    3 3 
   2    2    4 1 
   3    2    5 1 
   4    2    6 1 
   5    2    7 1 
   6    3    4 1 
   7    4    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
@SUBSTRUCTURE
   1  CHGB    1
@COMMENT
COMMENT N-METHYLAMINOACETONITRILE HYDROCHLORIDE (CYANOMETHYL)METHYL
@MOLECULE
FUFDIT
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       6.5100     0.5188     1.4080 N.3      1  UNCH -0.7301
   2 C2       5.7471    -0.4972     1.8799 C.2      1  UNCH  0.6900
   3 N3       5.5056    -0.5230     3.2187 N.3      1  UNCH -0.4900
   4 C4       5.7081     0.5342     4.0693 C.2      1  UNCH  0.5690
   5 C5       6.8400     1.4966     3.6858 C.3      1  UNCH  0.3410
   6 C6       6.7579     1.7186     2.1641 C.3      1  UNCH  0.5801
   7 O2       5.2765    -1.3349     1.1192 O.2      1  UNCH -0.5700
   8 C7       8.1690     0.8346     4.0680 C.3      1  UNCH  0.0000
   9 O4       5.0119     0.6758     5.0737 O.2      1  UNCH -0.5700
  10 O5       6.7775     2.7365     4.3924 O.3      1  UNCH -0.6800
  11 O6       5.7898     2.7181     1.7893 O.3      1  UNCH -0.2800
  12 O8       4.4632     2.2388     2.1582 O.3      1  UNCH -0.4000
  13 H1       6.5755     0.5644     0.4001 H        1  UNCH  0.3700
  14 H3       4.7771    -1.1661     3.4956 H        1  UNCH  0.3700
  15 H6       7.7137     2.1171     1.8058 H        1  UNCH  0.0000
  16 H71      8.3217    -0.1262     3.5657 H        1  UNCH  0.0000
  17 H72      8.2119     0.6564     5.1492 H        1  UNCH  0.0000
  18 H73      9.0135     1.4903     3.8268 H        1  UNCH  0.0000
  19 H5       5.8562     3.0520     4.3002 H        1  UNCH  0.4000
  20 H8       4.1138     2.1613     1.2498 H        1  UNCH  0.4000
@BOND
   1    1    2 am
   2    1    6 1 
   3    1   13 1 
   4    2    3 am
   5    2    7 2 
   6    3    4 am
   7    3   14 1 
   8    4    5 1 
   9    4    9 2 
  10    5    6 1 
  11    5    8 1 
  12    5   10 1 
  13    6   11 1 
  14    6   15 1 
  15    8   16 1 
  16    8   17 1 
  17    8   18 1 
  18   10   19 1 
  19   11   12 1 
  20   12   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 6-HYDROPEROXY-5-HYDROXYTHYMINE HEMIHYDRATE 5,6-DIHYDRO-6-HY
@MOLECULE
FUGWIN
   32    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       8.4542    16.9325    -3.4747 O.3      1  FUGW -0.5600
   2 O2       8.8923    19.7795    -2.1545 O.3      1  FUGW -0.6800
   3 N1       6.6918    19.2057    -5.7327 N.2      1  FUGW -0.7068
   4 O3       6.7714    15.0810    -2.2503 O.3      1  FUGW -0.6800
   5 N2       4.2178    15.3840    -6.0617 N.2      1  FUGW -0.6200
   6 N3       5.9910    15.8530    -4.5518 N.2      1  FUGW -0.1250
   7 N4       5.6655    18.7347    -6.4745 N.3      1  FUGW  0.2996
   8 N5       3.4630    16.9036    -7.6675 N.3      1  FUGW -0.9000
   9 C1       5.0457    15.0660    -5.0459 C.2      1  FUGW  0.5210
  10 C2       5.2997    17.4541    -6.1584 C.2      1  FUGW -0.1516
  11 C3       6.1393    17.0927    -5.1205 C.2      1  FUGW  0.3070
  12 C4       8.3789    16.9159    -2.0341 C.3      1  FUGW  0.2800
  13 C5       7.7544    19.0868    -2.6705 C.3      1  FUGW  0.2800
  14 C6       4.3267    16.5953    -6.6461 C.2      1  FUGW  0.4100
  15 C7       6.9941    18.1930    -4.9087 C.2      1  FUGW  0.1078
  16 C8       8.1188    18.2756    -3.9250 C.3      1  FUGW  0.4610
  17 C9       7.9729    15.5180    -1.5723 C.3      1  FUGW  0.2800
  18 C10      7.3836    18.0074    -1.6759 C.3      1  FUGW  0.0000
  19 H1       9.3740    17.1565    -1.6406 H        1  FUGW  0.0000
  20 H2       6.3538    17.6774    -1.8543 H        1  FUGW  0.0000
  21 H3       4.9264    14.0896    -4.5880 H        1  FUGW  0.1500
  22 H4       6.9533    19.8181    -2.8163 H        1  FUGW  0.0000
  23 H5       8.7535    14.7936    -1.8245 H        1  FUGW  0.0000
  24 H6       9.0103    18.6805    -4.4178 H        1  FUGW  0.0000
  25 H7       7.4822    18.3160    -0.6309 H        1  FUGW  0.0000
  26 H8       7.7959    15.5004    -0.4922 H        1  FUGW  0.0000
  27 H9       2.9256    16.1053    -7.9958 H        1  FUGW  0.4000
  28 H10      3.7409    17.5551    -8.3879 H        1  FUGW  0.4000
  29 H11      6.5637    15.5538    -3.7497 H        1  FUGW  0.4570
  30 H12      5.2555    19.3460    -7.1762 H        1  FUGW  0.2700
  31 H13      6.4637    14.3301    -1.6940 H        1  FUGW  0.4000
  32 H14      9.0596    20.5543    -2.7234 H        1  FUGW  0.4000
@BOND
   1    1   16 1 
   2    1   12 1 
   3    2   32 1 
   4    2   13 1 
   5    3   15 2 
   6    3    7 1 
   7    4   31 1 
   8    4   17 1 
   9    5   14 1 
  10    5    9 2 
  11    6   29 1 
  12    6   11 2 
  13    6    9 am
  14    7   30 1 
  15    7   10 1 
  16    8   28 1 
  17    8   27 1 
  18    8   14 1 
  19    9   21 1 
  20   10   14 2 
  21   10   11 1 
  22   11   15 1 
  23   12   19 1 
  24   12   18 1 
  25   12   17 1 
  26   13   22 1 
  27   13   18 1 
  28   13   16 1 
  29   15   16 1 
  30   16   24 1 
  31   17   26 1 
  32   17   23 1 
  33   18   25 1 
  34   18   20 1 
@SUBSTRUCTURE
   1  FUGW    1
@COMMENT
COMMENT (S)-1-C-(7-AMINO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-3-YL)-1,4-ANHY
@MOLECULE
FUHFAP
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.5343     1.3693     2.1428 N.3      1  FUHF -0.5600
   2 O1      -0.7691     0.7250     2.2224 O.3      1  FUHF -0.1800
   3 C1      -1.7573     1.7417     2.3431 C.3      1  FUHF  0.2800
   4 H1      -1.7456     2.3947     1.4644 H        1  FUHF  0.0000
   5 H2      -2.7375     1.2615     2.4067 H        1  FUHF  0.0000
   6 H3      -1.5963     2.3274     3.2539 H        1  FUHF  0.0000
   7 O1B      1.1745     0.8948     0.9241 O.3      1  FUHF -0.1800
   8 C1B      1.5344     2.0294     0.1443 C.3      1  FUHF  0.2800
   9 H1B      2.2405     2.6628     0.6909 H        1  FUHF  0.0000
  10 H2B      2.0188     1.6772    -0.7706 H        1  FUHF  0.0000
  11 H3B      0.6440     2.6036    -0.1318 H        1  FUHF  0.0000
  12 H4       1.0555     0.8514     2.8553 H        1  FUHF  0.3600
@BOND
   1    1   12 1 
   2    1    7 1 
   3    1    2 1 
   4    2    3 1 
   5    3    6 1 
   6    3    5 1 
   7    3    4 1 
   8    7    8 1 
   9    8   11 1 
  10    8   10 1 
  11    8    9 1 
@SUBSTRUCTURE
   1  FUHF    1
@COMMENT
COMMENT N,N-DIMETHOXYAMINE (AT -120 DEG.C)
@MOLECULE
FUHSEG
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.4803     4.6744     2.5617 O.3      1  UNCH -0.5200
   2 O2       0.3153     5.0071     2.6290 O.2      1  UNCH -0.5200
   3 N1       2.9189     1.4496     1.4574 N.1      1  UNCH -0.5571
   4 N2       1.3194     4.3948     2.2358 N.2      1  UNCH  0.8356
   5 C1       2.1197     2.2914     1.4135 C.1      1  UNCH  0.4921
   6 C2       1.1210     3.2865     1.3231 C.2      1  UNCH  0.2694
   7 C3       0.0281     3.2952     0.5418 C.2      1  UNCH -0.1784
   8 C4      -0.3316     2.2346    -0.4074 C.2      1  UNCH  0.0284
   9 C5       0.5275     1.8453    -1.4427 C.2      1  UNCH -0.1500
  10 C6       0.1438     0.8426    -2.3362 C.2      1  UNCH -0.1500
  11 C7      -1.1019     0.2314    -2.2091 C.2      1  UNCH -0.1500
  12 C8      -1.9688     0.6244    -1.1917 C.2      1  UNCH -0.1500
  13 C9      -1.5877     1.6258    -0.2963 C.2      1  UNCH -0.1500
  14 H3      -0.6926     4.1110     0.5892 H        1  UNCH  0.1500
  15 H5       1.5001     2.3136    -1.5772 H        1  UNCH  0.1500
  16 H6       0.8176     0.5392    -3.1341 H        1  UNCH  0.1500
  17 H7      -1.3982    -0.5494    -2.9055 H        1  UNCH  0.1500
  18 H8      -2.9428     0.1505    -1.0957 H        1  UNCH  0.1500
  19 H9      -2.2814     1.9180     0.4897 H        1  UNCH  0.1500
@BOND
   1    1    4 1 
   2    2    4 2 
   3    3    5 3 
   4    4    6 1 
   5    5    6 1 
   6    6    7 2 
   7    7    8 1 
   8    7   14 1 
   9    8    9 2 
  10    8   13 1 
  11    9   10 1 
  12    9   15 1 
  13   10   11 2 
  14   10   16 1 
  15   11   12 1 
  16   11   17 1 
  17   12   13 2 
  18   12   18 1 
  19   13   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-CYANO-1-NITRO-2-PHENYLETHENE
@MOLECULE
FULRAF
   33    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       5.2335     4.8538     8.8573 N.3      1  FULR  0.3140
   2 N2       4.3052     4.5460     7.9173 N.2      1  FULR -0.7068
   3 C3       4.9608     3.6535     7.1738 C.2      1  FULR  0.4400
   4 N4       6.2223     3.3461     7.6035 N.2      1  FULR -0.5653
   5 C5       6.3762     4.1109     8.6621 C.2      1  FULR  0.2705
   6 C6       4.3310     3.1051     5.9593 C.2      1  FULR  0.7848
   7 N7       3.1625     3.6015     5.6055 N.2      1  FULR -0.7544
   8 N8       4.9843     2.1680     5.3085 N.3      1  FULR -0.7544
   9 N9       7.4787     4.2143     9.4185 N.3      1  FULR -0.8840
  10 C1_      5.0011     5.9501     9.7923 C.3      1  FULR  0.5356
  11 C2_      5.4900     7.2878     9.2387 C.3      1  FULR  0.2800
  12 C3_      4.2631     7.7980     8.5004 C.3      1  FULR  0.2800
  13 C4_      3.1106     7.2908     9.3681 C.3      1  FULR  0.2800
  14 C5_      1.8352     6.9842     8.5679 C.3      1  FULR  0.2800
  15 O1_      3.5676     6.0757    10.0091 O.3      1  FULR -0.5600
  16 O2_      5.8205     8.1850    10.3098 O.3      1  FULR -0.6800
  17 O3_      4.2826     9.2126     8.3590 O.3      1  FULR -0.6800
  18 O5_      2.0417     5.8898     7.6601 O.3      1  FULR -0.6800
  19 H71      2.6473     3.3005     4.7934 H        1  FULR  0.4500
  20 H72      2.7620     4.3456     6.1868 H        1  FULR  0.4500
  21 H81      5.8881     1.8781     5.6781 H        1  FULR  0.4500
  22 H82      4.6334     1.7390     4.4659 H        1  FULR  0.4500
  23 H91      8.2020     3.5131     9.2615 H        1  FULR  0.4000
  24 H92      7.4354     4.4744    10.4013 H        1  FULR  0.4000
  25 H1_      5.4606     5.6810    10.7483 H        1  FULR  0.0000
  26 H2_      6.3737     7.2062     8.5975 H        1  FULR  0.0000
  27 H3_      4.2262     7.3588     7.4975 H        1  FULR  0.0000
  28 H4_      2.8676     8.0143    10.1554 H        1  FULR  0.0000
  29 H51_     1.5024     7.8542     7.9947 H        1  FULR  0.0000
  30 H52_     1.0321     6.6804     9.2469 H        1  FULR  0.0000
  31 H21_     6.2446     8.9652     9.9011 H        1  FULR  0.4000
  32 H31_     4.2295     9.6057     9.2510 H        1  FULR  0.4000
  33 H50      2.5614     5.2463     8.1929 H        1  FULR  0.4000
@BOND
   1    1   10 1 
   2    1    5 am
   3    1    2 1 
   4    2    3 2 
   5    3    6 1 
   6    3    4 am
   7    4    5 2 
   8    5    9 am
   9    6    8 am
  10    6    7 2 
  11    7   20 1 
  12    7   19 1 
  13    8   22 1 
  14    8   21 1 
  15    9   24 1 
  16    9   23 1 
  17   10   25 1 
  18   10   15 1 
  19   10   11 1 
  20   11   26 1 
  21   11   16 1 
  22   11   12 1 
  23   12   27 1 
  24   12   17 1 
  25   12   13 1 
  26   13   28 1 
  27   13   15 1 
  28   13   14 1 
  29   14   30 1 
  30   14   29 1 
  31   14   18 1 
  32   16   31 1 
  33   17   32 1 
  34   18   33 1 
@SUBSTRUCTURE
   1  FULR    1
@COMMENT
COMMENT 5-AMINO-1-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-CARBOXAMIDI
@MOLECULE
FUNSIQ
   19    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      12.1970     1.5314     3.3090 S.3      1  FUNS  1.3448
   2 O1      10.7916     3.6871     1.5975 O.2      1  FUNS -0.5700
   3 O2       9.1555     3.9561     3.1574 O.3      1  FUNS -0.4300
   4 O3       9.0518     0.6176     4.2725 O.3      1  FUNS -0.5200
   5 O4       9.2752     0.8174     2.1073 O.2      1  FUNS -0.5200
   6 O5      12.3007     1.0566     1.9341 O.3      1  FUNS -0.8167
   7 O6      12.2796     0.4719     4.3162 O.3      1  FUNS -0.8167
   8 O7      13.0440     2.6835     3.6283 O.3      1  FUNS -0.8167
   9 N1       9.6124     1.0975     3.2695 N.2      1  FUNS  0.7998
  10 C1      10.2565     3.3054     2.6284 C.2      1  FUNS  0.6590
  11 C2      10.5979     2.1611     3.5082 C.3      1  FUNS  0.4064
  12 C3       8.7104     5.0806     2.3885 C.3      1  FUNS  0.2800
  13 C4       7.5003     5.6763     3.0813 C.3      1  FUNS  0.0000
  14 H1      10.5142     2.4812     4.5543 H        1  FUNS  0.0000
  15 H2       8.4341     4.7537     1.3798 H        1  FUNS  0.0000
  16 H3       9.5087     5.8289     2.3315 H        1  FUNS  0.0000
  17 H4       7.1218     6.5417     2.5303 H        1  FUNS  0.0000
  18 H5       7.7542     5.9886     4.0997 H        1  FUNS  0.0000
  19 H6       6.7004     4.9333     3.1663 H        1  FUNS  0.0000
@BOND
   1    1    6 1 
   2    1    7 1 
   3    1    8 1 
   4    1   11 1 
   5    2   10 2 
   6    3   10 1 
   7    3   12 1 
   8    4    9 1 
   9    5    9 2 
  10    9   11 1 
  11   10   11 1 
  12   11   14 1 
  13   12   13 1 
  14   12   15 1 
  15   12   16 1 
  16   13   17 1 
  17   13   18 1 
  18   13   19 1 
@SUBSTRUCTURE
   1  FUNS    1
@COMMENT
COMMENT SODIUM ETHYL NITROSULFOACETATE MONOHYDRATE
@MOLECULE
FUNXOB
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      11.1267     0.1017     1.4271 O.3      1  UNCH -0.2800
   2 C1       9.9583     0.7921     1.4785 C.2      1  UNCH -0.0100
   3 C2      10.1311     2.0923     1.0448 C.2      1  UNCH -0.0860
   4 C3      11.5214     2.1969     0.7396 C.2      1  UNCH -0.1500
   5 C4      12.0743     0.9622     0.9784 C.2      1  UNCH -0.0100
   6 C5       9.1383     3.1530     0.9637 C.2      1  UNCH  0.5698
   7 O2       9.4647     4.3346     0.8815 O.2      1  UNCH -0.5700
   8 C6       7.6907     2.8244     0.9945 C.2      1  UNCH  0.0862
   9 C7       6.8410     3.6263     1.7654 C.2      1  UNCH -0.1500
  10 C8       5.4675     3.3615     1.8098 C.2      1  UNCH -0.1500
  11 C9       4.9346     2.3030     1.0727 C.2      1  UNCH  0.0825
  12 C10      5.7840     1.5191     0.2855 C.2      1  UNCH -0.1500
  13 C11      7.1562     1.7787     0.2359 C.2      1  UNCH -0.1500
  14 O3       3.6182     1.9367     1.0276 O.3      1  UNCH -0.3625
  15 C12      2.7063     2.7138     1.7941 C.3      1  UNCH  0.2800
  16 H1       9.1128     0.2270     1.8474 H        1  UNCH  0.1500
  17 H2      12.0433     3.0766     0.3869 H        1  UNCH  0.1500
  18 H3      13.0731     0.5572     0.8910 H        1  UNCH  0.1500
  19 H4       7.2459     4.4620     2.3337 H        1  UNCH  0.1500
  20 H5       4.8445     4.0035     2.4240 H        1  UNCH  0.1500
  21 H6       5.3681     0.7039    -0.3030 H        1  UNCH  0.1500
  22 H7       7.7849     1.1717    -0.4105 H        1  UNCH  0.1500
  23 H8       2.9381     2.6538     2.8626 H        1  UNCH  0.0000
  24 H9       2.6877     3.7533     1.4505 H        1  UNCH  0.0000
  25 H10      1.7055     2.2965     1.6467 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    2   16 1 
   5    3    4 1 
   6    3    6 1 
   7    4    5 2 
   8    4   17 1 
   9    5   18 1 
  10    6    7 2 
  11    6    8 1 
  12    8    9 2 
  13    8   13 1 
  14    9   10 1 
  15    9   19 1 
  16   10   11 2 
  17   10   20 1 
  18   11   12 1 
  19   11   14 1 
  20   12   13 2 
  21   12   21 1 
  22   13   22 1 
  23   14   15 1 
  24   15   23 1 
  25   15   24 1 
  26   15   25 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-(4-METHOXYBENZOYL)FURAN
@MOLECULE
FUPJUV
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       2.1080     1.7115     6.0307 N.2      1  FUPJ  1.0910
   2 O1       2.9804     1.7115     6.9387 O.3      1  FUPJ -0.6330
   3 N2       2.4263     1.7115     4.7636 N.2      1  FUPJ -0.7940
   4 N3       1.2448     1.7115     4.0931 N.3      1  FUPJ  0.5606
   5 C1       0.1858     1.7115     4.9737 C.2      1  FUPJ -0.1516
   6 C2      -1.2073     1.7115     4.8252 C.2      1  FUPJ -0.1500
   7 C3      -1.9739     1.7115     5.9992 C.2      1  FUPJ -0.1500
   8 C4      -1.3761     1.7115     7.2640 C.2      1  FUPJ -0.1500
   9 C5       0.0156     1.7115     7.4034 C.2      1  FUPJ -0.1500
  10 C6       0.7696     1.7115     6.2248 C.2      1  FUPJ -0.0820
  11 C7       1.1973     1.7115     2.6796 C.2      1  FUPJ  0.7290
  12 O2       0.1316     1.7115     2.0823 O.2      1  FUPJ -0.5700
  13 O3       2.4514     1.7115     2.1633 O.3      1  FUPJ -0.4300
  14 C8       2.6602     1.7115     0.7298 C.3      1  FUPJ  0.2800
  15 C9       4.1859     1.7115     0.5543 C.3      1  FUPJ  0.0000
  16 C10      2.0908     0.4420     0.0873 C.3      1  FUPJ  0.0000
  17 H1      -1.6865     1.7115     3.8496 H        1  FUPJ  0.1500
  18 H2      -3.0604     1.7115     5.9234 H        1  FUPJ  0.1500
  19 H3      -2.0035     1.7115     8.1536 H        1  FUPJ  0.1500
  20 H4       0.4849     1.7115     8.3835 H        1  FUPJ  0.1500
  21 H5       2.3820     0.3631    -0.9656 H        1  FUPJ  0.0000
  22 H6       2.4430    -0.4519     0.6143 H        1  FUPJ  0.0000
  23 H7       0.9976     0.4194     0.1278 H        1  FUPJ  0.0000
  24 H8       4.6334     2.5891     1.0354 H        1  FUPJ  0.0000
  25 H9       4.4741     1.7115    -0.5021 H        1  FUPJ  0.0000
  26 C10C     2.0908     2.9810     0.0873 C.3      1  FUPJ  0.0000
  27 H8C      4.6334     0.8339     1.0354 H        1  FUPJ  0.0000
  28 H5C      2.3820     3.0599    -0.9656 H        1  FUPJ  0.0000
  29 H6C      2.4430     3.8749     0.6143 H        1  FUPJ  0.0000
  30 H7C      0.9976     3.0036     0.1278 H        1  FUPJ  0.0000
@BOND
   1    1   10 1 
   2    1    3 2 
   3    1    2 1 
   4    3    4 1 
   5    4   11 am
   6    4    5 1 
   7    5   10 1 
   8    5    6 2 
   9    6   17 1 
  10    6    7 1 
  11    7   18 1 
  12    7    8 2 
  13    8   19 1 
  14    8    9 1 
  15    9   20 1 
  16    9   10 2 
  17   11   13 1 
  18   11   12 2 
  19   13   14 1 
  20   14   26 1 
  21   14   16 1 
  22   14   15 1 
  23   15   27 1 
  24   15   25 1 
  25   15   24 1 
  26   16   23 1 
  27   16   22 1 
  28   16   21 1 
  29   26   30 1 
  30   26   29 1 
  31   26   28 1 
@SUBSTRUCTURE
   1  FUPJ    1
@COMMENT
COMMENT 1H-BENZOTRIAZOLE-1-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER
@MOLECULE
FUPKIK
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       3.5471     3.2248     0.0738 N.2      1  UNCH -0.2272
   2 N2       2.4104     2.5409     0.1434 N.2      1  UNCH -0.4180
   3 N3       2.6851     1.3892     0.7723 N.3      1  UNCH  0.7086
   4 C1       4.7752     0.2326     1.6467 C.2      1  UNCH -0.1500
   5 C2       6.1446     0.4887     1.7828 C.2      1  UNCH -0.1500
   6 C3       6.7068     1.6946     1.3517 C.2      1  UNCH -0.1500
   7 C4       5.9149     2.6908     0.7640 C.2      1  UNCH -0.1500
   8 C5       4.5419     2.4506     0.6180 C.2      1  UNCH  0.2272
   9 C6       4.0107     1.2453     1.0610 C.2      1  UNCH -0.1516
  10 O1       1.7069     0.4318     0.8821 O.3      1  UNCH -0.3227
  11 S1       0.8284     0.5216     2.2412 S.3      1  UNCH  1.3785
  12 O2       1.5803     1.1960     3.2786 O.3      1  UNCH -0.6500
  13 O3       0.2418    -0.7826     2.4742 O.3      1  UNCH -0.6500
  14 C7      -0.4546     1.6070     1.6538 C.3      1  UNCH  0.1052
  15 H1       4.3351    -0.6983     1.9897 H        1  UNCH  0.1500
  16 H2       6.7846    -0.2655     2.2385 H        1  UNCH  0.1500
  17 H3       7.7748     1.8636     1.4739 H        1  UNCH  0.1500
  18 H4       6.3499     3.6252     0.4258 H        1  UNCH  0.1500
  19 H5      -1.2089     1.6887     2.4396 H        1  UNCH  0.0000
  20 H6      -0.0333     2.5912     1.4472 H        1  UNCH  0.0000
  21 H7      -0.8997     1.1737     0.7563 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1    8 1 
   3    2    3 1 
   4    3    9 1 
   5    3   10 1 
   6    4    5 2 
   7    4    9 1 
   8    4   15 1 
   9    5    6 1 
  10    5   16 1 
  11    6    7 2 
  12    6   17 1 
  13    7    8 1 
  14    7   18 1 
  15    8    9 2 
  16   10   11 1 
  17   11   12 1 
  18   11   13 1 
  19   11   14 1 
  20   14   19 1 
  21   14   20 1 
  22   14   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-((METHYLSULFONYL)OXY)BENZOTRIAZOLE
@MOLECULE
FUPKOQ
   32    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       5.8431     3.1512     3.7586 N.3      1  FUPK  0.5606
   2 N2       4.9532     2.7379     2.8247 N.2      1  FUPK -0.7940
   3 N3       4.1165     1.9559     3.4600 N.2      1  FUPK  1.0910
   4 C1       4.4307     1.8248     4.7682 C.2      1  FUPK -0.0820
   5 C2       5.5569     2.5936     4.9843 C.2      1  FUPK -0.1516
   6 C3       6.1459     2.6741     6.2527 C.2      1  FUPK -0.1500
   7 C4       5.5417     1.9411     7.2838 C.2      1  FUPK -0.1500
   8 C5       4.4005     1.1638     7.0582 C.2      1  FUPK -0.1500
   9 C6       3.8182     1.0894     5.7886 C.2      1  FUPK -0.1500
  10 O1       3.1509     1.3985     2.8756 O.3      1  FUPK -0.6330
  11 C7       6.8914     4.0171     3.4359 C.2      1  FUPK  0.5790
  12 O2       7.7253     4.3753     4.2533 O.2      1  FUPK -0.5700
  13 C8       6.8670     4.4639     2.0004 C.2      1  FUPK  0.5360
  14 C9       6.0139     5.5856     1.6315 C.2      1  FUPK  0.1412
  15 C10      5.8674     6.0929     0.3532 C.2      1  FUPK -0.1100
  16 S1       4.7615     7.3994     0.3617 S.3      1  FUPK -0.0800
  17 C11      4.5492     7.1989     2.0517 C.2      1  FUPK  0.4621
  18 N4       5.2525     6.2390     2.5984 N.2      1  FUPK -0.5653
  19 N5       3.7271     7.9946     2.7534 N.3      1  FUPK -0.8840
  20 N6       7.5988     3.9031     1.0778 N.2      1  FUPK -0.5130
  21 O3       8.3500     2.8406     1.6058 O.3      1  FUPK -0.2170
  22 C12      9.1228     2.2694     0.5553 C.3      1  FUPK  0.2800
  23 H1       7.0318     3.2750     6.4424 H        1  FUPK  0.1500
  24 H2       5.9717     1.9791     8.2837 H        1  FUPK  0.1500
  25 H3       3.9586     0.6083     7.8835 H        1  FUPK  0.1500
  26 H4       2.9320     0.4872     5.6080 H        1  FUPK  0.1500
  27 H5       6.3422     5.7607    -0.5596 H        1  FUPK  0.1500
  28 H6       3.5050     8.8999     2.3570 H        1  FUPK  0.4000
  29 H7       3.8880     8.0158     3.7540 H        1  FUPK  0.4000
  30 H8       8.4660     1.8818    -0.2294 H        1  FUPK  0.0000
  31 H9       9.7074     1.4426     0.9670 H        1  FUPK  0.0000
  32 H10      9.8080     3.0153     0.1411 H        1  FUPK  0.0000
@BOND
   1    1   11 am
   2    1    5 1 
   3    1    2 1 
   4    2    3 2 
   5    3   10 1 
   6    3    4 1 
   7    4    9 1 
   8    4    5 2 
   9    5    6 1 
  10    6   23 1 
  11    6    7 2 
  12    7   24 1 
  13    7    8 1 
  14    8   25 1 
  15    8    9 2 
  16    9   26 1 
  17   11   13 1 
  18   11   12 2 
  19   13   20 2 
  20   13   14 1 
  21   14   18 1 
  22   14   15 2 
  23   15   27 1 
  24   15   16 1 
  25   16   17 1 
  26   17   19 am
  27   17   18 2 
  28   19   29 1 
  29   19   28 1 
  30   20   21 1 
  31   21   22 1 
  32   22   32 1 
  33   22   31 1 
  34   22   30 1 
@SUBSTRUCTURE
   1  FUPK    1
@COMMENT
COMMENT 1-((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)-1H-BENZOTRIAZ
@MOLECULE
FUPTOZ
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -1.1640     9.8662     9.3292 O.3      1  UNCH -0.5600
   2 S1      -0.7392     8.3505     7.0861 S.3      1  UNCH -0.3310
   3 S2       0.8996     8.0828     9.5953 S.3      1  UNCH -0.3310
   4 C1       0.5752     7.5604     7.9474 C.2      1  UNCH  0.2020
   5 C2       1.3111     6.5848     7.3627 C.2      1  UNCH  0.2800
   6 CL1      1.0343     6.0225     5.7353 CL       1  UNCH -0.1400
   7 CL2      2.6277     5.7688     8.1641 CL       1  UNCH -0.1400
   8 C3       0.2644     9.8074     9.5111 C.3      1  UNCH  0.5100
   9 H1       0.7191    10.2757     8.6278 H        1  UNCH  0.0000
  10 C4       0.6813    10.6876    10.7432 C.3      1  UNCH  0.8700
  11 CL3      0.0917    12.3808    10.5149 CL       1  UNCH -0.2900
  12 CL4     -0.0234    10.0689    12.2770 CL       1  UNCH -0.2900
  13 CL5      2.4704    10.7815    10.9222 CL       1  UNCH -0.2900
  14 C5      -1.7887     8.8594     8.5088 C.3      1  UNCH  0.5100
  15 H2      -1.9273     7.9720     9.1409 H        1  UNCH  0.0000
  16 C6      -3.2260     9.3320     8.0874 C.3      1  UNCH  0.8700
  17 CL6     -4.2021     9.7145     9.5597 CL       1  UNCH -0.2900
  18 CL7     -3.1724    10.8137     7.0708 CL       1  UNCH -0.2900
  19 CL8     -4.1166     8.0469     7.1945 CL       1  UNCH -0.2900
@BOND
   1    1    8 1 
   2    1   14 1 
   3    2    4 1 
   4    2   14 1 
   5    3    4 1 
   6    3    8 1 
   7    4    5 2 
   8    5    6 1 
   9    5    7 1 
  10    8    9 1 
  11    8   10 1 
  12   10   11 1 
  13   10   12 1 
  14   10   13 1 
  15   14   15 1 
  16   14   16 1 
  17   16   17 1 
  18   16   18 1 
  19   16   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,6-BIS(TRICHLOROMETHYL)-4-DICHLOROMETHYLENE-1-OXA-3,5-DITH
@MOLECULE
FUPZEV
   33    34    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -1.2941     2.2349    -0.4846 O.3      1  UNCH -0.6579
   2 O2       0.0234     0.6374     2.4003 O.3      1  UNCH -0.4079
   3 O3       1.9045     1.5885     3.3177 O.2      1  UNCH -0.5700
   4 C1      -1.5934     1.9432     0.9003 C.3      1  UNCH  0.3739
   5 C2      -2.6074     0.8553     1.0553 C.2      1  UNCH -0.2542
   6 C3      -3.7268     1.3340     1.6143 C.2      1  UNCH -0.2882
   7 C4      -3.6402     2.7857     1.9672 C.3      1  UNCH  0.1382
   8 C5      -2.1732     3.1487     1.7056 C.3      1  UNCH  0.0000
   9 C6      -1.0703     2.9389     2.8046 C.3      1  UNCH  0.0000
  10 C7      -0.3526     1.9248     1.8526 C.3      1  UNCH  0.2579
  11 C8       1.1861     0.6226     3.1058 C.2      1  UNCH  0.6590
  12 C9       1.4611    -0.7627     3.6041 C.3      1  UNCH  0.0610
  13 C10     -2.3596    -0.5251     0.5633 C.3      1  UNCH  0.1382
  14 C11     -0.2579     4.2191     3.0319 C.3      1  UNCH  0.0000
  15 C12     -1.5303     2.3634     4.1462 C.3      1  UNCH  0.0000
  16 H1      -2.1652     2.3464    -0.9025 H        1  UNCH  0.4000
  17 H2      -4.6153     0.7445     1.8016 H        1  UNCH  0.1500
  18 H3      -3.9360     2.9737     3.0023 H        1  UNCH  0.0000
  19 H4      -4.3046     3.3576     1.3102 H        1  UNCH  0.0000
  20 H5      -2.0908     4.1101     1.1807 H        1  UNCH  0.0000
  21 H6       0.5083     2.3665     1.3277 H        1  UNCH  0.0000
  22 H7       1.5384    -1.4522     2.7597 H        1  UNCH  0.0000
  23 H8       2.4104    -0.7709     4.1472 H        1  UNCH  0.0000
  24 H9       0.6657    -1.0753     4.2853 H        1  UNCH  0.0000
  25 H10     -3.2558    -1.1475     0.6557 H        1  UNCH  0.0000
  26 H11     -1.5602    -1.0073     1.1322 H        1  UNCH  0.0000
  27 H12     -2.0719    -0.5108    -0.4925 H        1  UNCH  0.0000
  28 H13      0.6134     4.0250     3.6660 H        1  UNCH  0.0000
  29 H14     -0.8690     4.9841     3.5234 H        1  UNCH  0.0000
  30 H15      0.1061     4.6404     2.0882 H        1  UNCH  0.0000
  31 H16     -2.0740     1.4212     4.0286 H        1  UNCH  0.0000
  32 H17     -0.6751     2.1658     4.8016 H        1  UNCH  0.0000
  33 H18     -2.1863     3.0679     4.6687 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    1   16 1 
   3    2   10 1 
   4    2   11 1 
   5    3   11 2 
   6    4    5 1 
   7    4    8 1 
   8    4   10 1 
   9    5    6 2 
  10    5   13 1 
  11    6    7 1 
  12    6   17 1 
  13    7    8 1 
  14    7   18 1 
  15    7   19 1 
  16    8    9 1 
  17    8   20 1 
  18    9   10 1 
  19    9   14 1 
  20    9   15 1 
  21   10   21 1 
  22   11   12 1 
  23   12   22 1 
  24   12   23 1 
  25   12   24 1 
  26   13   25 1 
  27   13   26 1 
  28   13   27 1 
  29   14   28 1 
  30   14   29 1 
  31   14   30 1 
  32   15   31 1 
  33   15   32 1 
  34   15   33 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-HYDROXY-2,6,6-TRIMETHYL-ENDO-7-ACETOXYBICYCLO(3.2.0)HEPT-
@MOLECULE
FUSPEO
    8     7    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O6       1.8447     3.2458     8.1201 O.2      1  FUSP -0.5700
   2 C1       1.3609     3.4985     7.0203 C.2      1  FUSP  0.4956
   3 C2       2.0345     3.1496     5.7563 C.2      1  FUSP -0.1356
   4 C3       1.4722     3.4432     4.5708 C.2      1  FUSP -0.3000
   5 O7       1.8805     3.2322     3.4011 O.3      1  FUSP -0.8500
   6 H1       0.3869     4.0050     6.9226 H        1  FUSP  0.0600
   7 H2       2.9926     2.6514     5.8239 H        1  FUSP  0.1500
   8 H3       0.5055     3.9458     4.6432 H        1  FUSP  0.1500
@BOND
   1    1    2 2 
   2    2    6 1 
   3    2    3 1 
   4    3    7 1 
   5    3    4 2 
   6    4    8 1 
   7    4    5 1 
@SUBSTRUCTURE
   1  FUSP    1
@COMMENT
COMMENT SODIUM 2-PROPENAL-3-OLATE SESQUIHYDRATE (AT -150 DEG.C)
@MOLECULE
FUTCEC
   25    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       7.3551     1.4123     6.6875 N.3      1  UNCH -0.1680
   2 N2       8.3019     1.8702     5.7599 N.3      1  UNCH -0.5786
   3 C1       7.7644     0.8564     4.8050 C.3      1  UNCH  0.2626
   4 C2       6.7591     0.4924     5.9043 C.2      1  UNCH  0.5770
   5 C3       8.7925    -0.2220     4.4904 C.3      1  UNCH  0.0000
   6 C4       7.1626     1.4910     3.5588 C.3      1  UNCH  0.0000
   7 C5       7.1487     1.8572     7.9916 C.2      1  UNCH  0.1170
   8 C6       7.9784     2.8405     8.5464 C.2      1  UNCH -0.1500
   9 C7       7.7705     3.2926     9.8524 C.2      1  UNCH -0.1500
  10 C8       6.7320     2.7646    10.6160 C.2      1  UNCH -0.1500
  11 C9       5.9038     1.7832    10.0761 C.2      1  UNCH -0.1500
  12 C10      6.1121     1.3304     8.7702 C.2      1  UNCH -0.1500
  13 O1       5.8318    -0.2720     6.0366 O.2      1  UNCH -0.5700
  14 H1       8.0471     2.8341     5.5305 H        1  UNCH  0.3600
  15 H2       8.3314    -1.0446     3.9327 H        1  UNCH  0.0000
  16 H3       9.2309    -0.6473     5.4007 H        1  UNCH  0.0000
  17 H4       9.6110     0.1781     3.8816 H        1  UNCH  0.0000
  18 H5       6.6386     0.7400     2.9573 H        1  UNCH  0.0000
  19 H6       7.9389     1.9415     2.9304 H        1  UNCH  0.0000
  20 H7       6.4379     2.2747     3.8084 H        1  UNCH  0.0000
  21 H8       8.8035     3.2568     7.9747 H        1  UNCH  0.1500
  22 H9       8.4231     4.0530    10.2737 H        1  UNCH  0.1500
  23 H10      6.5705     3.1140    11.6326 H        1  UNCH  0.1500
  24 H11      5.0947     1.3656    10.6700 H        1  UNCH  0.1500
  25 H12      5.4514     0.5622     8.3747 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    4 am
   3    1    7 1 
   4    2    3 1 
   5    2   14 1 
   6    3    4 1 
   7    3    5 1 
   8    3    6 1 
   9    4   13 2 
  10    5   15 1 
  11    5   16 1 
  12    5   17 1 
  13    6   18 1 
  14    6   19 1 
  15    6   20 1 
  16    7    8 2 
  17    7   12 1 
  18    8    9 1 
  19    8   21 1 
  20    9   10 2 
  21    9   22 1 
  22   10   11 1 
  23   10   23 1 
  24   11   12 2 
  25   11   24 1 
  26   12   25 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 4,4-DIMETHYL-2-PHENYL-1,2-DIAZETIDIN-3-ONE
@MOLECULE
FUTZEZ
    9     8    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 SI1      5.3336     1.8903     1.2551 SI       1  UNCH  0.8974
   2 O1       3.8504     1.8903     0.5030 O.3      1  UNCH -0.5774
   3 C1       3.8161     1.8903    -0.9146 C.3      1  UNCH  0.2800
   4 H1       5.1494     1.8903     2.7261 H        1  UNCH -0.2000
   5 H2       6.0883     0.6829     0.8396 H        1  UNCH -0.2000
   6 H3       2.7678     1.8903    -1.2296 H        1  UNCH  0.0000
   7 H4       4.2905     0.9912    -1.3244 H        1  UNCH  0.0000
   8 H2B      6.0883     3.0977     0.8396 H        1  UNCH -0.2000
   9 H4B      4.2905     2.7894    -1.3244 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    5 1 
   4    1    8 1 
   5    2    3 1 
   6    3    6 1 
   7    3    7 1 
   8    3    9 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT METHOXYSILANE (AT 110 DEG.K)
@MOLECULE
FUVDOP
   36    39    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       3.5469     3.4606     9.7631 O.3      1  UNCH -0.4300
   2 O2       1.7069     4.6301     8.0742 O.3      1  UNCH -0.4300
   3 O3       2.7109     2.1268     7.4986 O.3      1  UNCH -0.4300
   4 O4       3.5380     5.2145    11.2415 O.2      1  UNCH -0.5700
   5 O5       0.3361     4.6745     6.2354 O.2      1  UNCH -0.5700
   6 O6       3.9938     0.2740     7.9267 O.2      1  UNCH -0.5700
   7 N1       0.0841     2.6790    10.6842 N.3      1  UNCH -0.2700
   8 N2      -0.3188     1.9295     9.5073 N.3      1  UNCH -0.2700
   9 N3       0.6471     1.3641    10.4328 N.3      1  UNCH -0.2700
  10 C1       2.4032     2.9166    10.4264 C.3      1  UNCH  0.2800
  11 C2       1.0870     3.6774    10.2479 C.3      1  UNCH  0.2700
  12 C3       0.6946     3.9200     8.7918 C.3      1  UNCH  0.2800
  13 C4       0.4399     2.4744     8.3581 C.3      1  UNCH  0.2700
  14 C5       1.6881     1.5941     8.3437 C.3      1  UNCH  0.2800
  15 C6       1.9908     1.5661     9.8439 C.3      1  UNCH  0.2700
  16 C7       4.0211     4.6225    10.2886 C.2      1  UNCH  0.6590
  17 C8       1.3857     4.9561     6.7930 C.2      1  UNCH  0.6590
  18 C9       3.8189     1.3477     7.3713 C.2      1  UNCH  0.6590
  19 C10      5.2168     5.0851     9.5152 C.3      1  UNCH  0.0610
  20 C11      2.5179     5.6983     6.1531 C.3      1  UNCH  0.0610
  21 C12      4.8084     2.0075     6.4616 C.3      1  UNCH  0.0610
  22 H1       2.6375     2.7886    11.4940 H        1  UNCH  0.0000
  23 H2       1.0554     4.6005    10.8334 H        1  UNCH  0.0000
  24 H3      -0.2375     4.5045     8.7657 H        1  UNCH  0.0000
  25 H4      -0.1087     2.4118     7.4142 H        1  UNCH  0.0000
  26 H5       1.4139     0.5913     7.9828 H        1  UNCH  0.0000
  27 H6       2.6993     0.7777    10.1125 H        1  UNCH  0.0000
  28 H7       5.6229     5.9874     9.9810 H        1  UNCH  0.0000
  29 H8       5.9889     4.3117     9.5276 H        1  UNCH  0.0000
  30 H9       4.9246     5.3203     8.4888 H        1  UNCH  0.0000
  31 H10      2.2266     6.0046     5.1445 H        1  UNCH  0.0000
  32 H11      2.7493     6.5948     6.7338 H        1  UNCH  0.0000
  33 H12      3.3936     5.0483     6.0841 H        1  UNCH  0.0000
  34 H13      5.6687     1.3470     6.3216 H        1  UNCH  0.0000
  35 H14      4.3508     2.1912     5.4862 H        1  UNCH  0.0000
  36 H15      5.1528     2.9438     6.9072 H        1  UNCH  0.0000
@BOND
   1    1   10 1 
   2    1   16 1 
   3    2   12 1 
   4    2   17 1 
   5    3   14 1 
   6    3   18 1 
   7    4   16 2 
   8    5   17 2 
   9    6   18 2 
  10    7    8 1 
  11    7    9 1 
  12    7   11 1 
  13    8    9 1 
  14    8   13 1 
  15    9   15 1 
  16   10   11 1 
  17   10   15 1 
  18   10   22 1 
  19   11   12 1 
  20   11   23 1 
  21   12   13 1 
  22   12   24 1 
  23   13   14 1 
  24   13   25 1 
  25   14   15 1 
  26   14   26 1 
  27   15   27 1 
  28   16   19 1 
  29   17   20 1 
  30   18   21 1 
  31   19   28 1 
  32   19   29 1 
  33   19   30 1 
  34   20   31 1 
  35   20   32 1 
  36   20   33 1 
  37   21   34 1 
  38   21   35 1 
  39   21   36 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 6,8,9-TRIACETOXY-2,3,4-TRIAZATETRACYCLO(3.3.1.0-2,4-.0-3,7-
@MOLECULE
FUVMUE
   33    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C3      -3.7521     3.1834    11.6610 C.3      1  FUVM  0.3001
   2 C4      -4.3791     0.9147    10.9467 C.3      1  FUVM  0.3001
   3 N1      -3.3109     1.8840    11.1604 N.3      1  FUVM -0.6602
   4 C5      -1.9907     1.5545    11.2431 C.2      1  FUVM  0.9490
   5 O7      -1.2023     2.4673    11.6896 O.2      1  FUVM -0.4500
   6 C6      -1.4311     0.2207    10.7857 C.3      1  FUVM  0.0610
   7 C7      -1.3379     0.1183     9.2523 C.3      1  FUVM  0.0000
   8 C8      -0.7962    -1.2462     8.7886 C.3      1  FUVM  0.0610
   9 C9      -0.6778    -1.3386     7.2790 C.2      1  FUVM  0.9490
  10 O8      -1.5641    -1.9758     6.5990 O.2      1  FUVM -0.4500
  11 N2       0.3076    -0.7261     6.5633 N.3      1  FUVM -0.6602
  12 C10      1.5332    -0.1997     7.1524 C.3      1  FUVM  0.3001
  13 C11      0.3511    -0.9067     5.1145 C.3      1  FUVM  0.3001
  14 H1      -0.2563     2.1997    11.7457 H        1  FUVM  0.5000
  15 H2      -2.2591    -2.4145     7.1415 H        1  FUVM  0.5000
  16 H3      -2.9340     3.9087    11.6649 H        1  FUVM  0.0000
  17 H4      -4.5542     3.5626    11.0213 H        1  FUVM  0.0000
  18 H5      -4.1211     3.0572    12.6832 H        1  FUVM  0.0000
  19 H6      -4.0204     0.0141    10.4472 H        1  FUVM  0.0000
  20 H7      -4.7955     0.6361    11.9193 H        1  FUVM  0.0000
  21 H8      -5.1585     1.3694    10.3283 H        1  FUVM  0.0000
  22 H9      -2.0538    -0.5882    11.1804 H        1  FUVM  0.0000
  23 H10     -0.4318     0.1052    11.2195 H        1  FUVM  0.0000
  24 H11     -0.7006     0.9276     8.8762 H        1  FUVM  0.0000
  25 H12     -2.3227     0.2865     8.7999 H        1  FUVM  0.0000
  26 H13     -1.4724    -2.0397     9.1251 H        1  FUVM  0.0000
  27 H14      0.1819    -1.4371     9.2412 H        1  FUVM  0.0000
  28 H15      1.8287     0.7071     6.6168 H        1  FUVM  0.0000
  29 H16      1.4076     0.0452     8.2077 H        1  FUVM  0.0000
  30 H17      2.3176    -0.9565     7.0574 H        1  FUVM  0.0000
  31 H18      0.6884     0.0222     4.6456 H        1  FUVM  0.0000
  32 H19      1.0521    -1.7144     4.8839 H        1  FUVM  0.0000
  33 H20     -0.6331    -1.1645     4.7143 H        1  FUVM  0.0000
@BOND
   1    1   18 1 
   2    1   17 1 
   3    1   16 1 
   4    1    3 1 
   5    2   21 1 
   6    2   20 1 
   7    2   19 1 
   8    2    3 1 
   9    3    4 am
  10    4    6 1 
  11    4    5 2 
  12    5   14 1 
  13    6   23 1 
  14    6   22 1 
  15    6    7 1 
  16    7   25 1 
  17    7   24 1 
  18    7    8 1 
  19    8   27 1 
  20    8   26 1 
  21    8    9 1 
  22    9   11 am
  23    9   10 2 
  24   10   15 1 
  25   11   13 1 
  26   11   12 1 
  27   12   30 1 
  28   12   29 1 
  29   12   28 1 
  30   13   33 1 
  31   13   32 1 
  32   13   31 1 
@SUBSTRUCTURE
   1  FUVM    1
@COMMENT
COMMENT N,N,N',N'-TETRAMETHYLGLUTARAMIDE BIS(TRIFLUOROMETHANESULFON
@MOLECULE
FUVNEP
   40    41    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O2       3.2371     6.5274    10.9245 O.2      1  FUVN -0.5700
   2 N1       0.5761    11.9162     8.6942 N.3      1  FUVN -0.8382
   3 N2       2.6128     6.9653    17.2894 N.3      1  FUVN -0.8382
   4 C7       1.0732    12.1962     7.3476 C.3      1  FUVN  0.3691
   5 C8      -0.7950    12.3505     8.9599 C.3      1  FUVN  0.3691
   6 C9       1.0820    10.8116     9.3902 C.2      1  FUVN  0.1000
   7 C10      2.2340    10.1226     8.9672 C.2      1  FUVN -0.1500
   8 C11      2.7560     9.0292     9.6735 C.2      1  FUVN -0.1500
   9 C12      2.1491     8.6021    10.8517 C.2      1  FUVN  0.0862
  10 C13      1.0024     9.2544    11.2988 C.2      1  FUVN -0.1500
  11 C14      0.4911    10.3462    10.5805 C.2      1  FUVN -0.1500
  12 C15      2.7238     7.4377    11.5704 C.2      1  FUVN  0.3976
  13 C16      2.6928     7.3477    13.0515 C.2      1  FUVN  0.0862
  14 C17      2.5510     6.0958    13.6444 C.2      1  FUVN -0.1500
  15 C18      2.5241     5.9758    15.0414 C.2      1  FUVN -0.1500
  16 C19      2.6615     7.0861    15.8953 C.2      1  FUVN  0.1000
  17 C20      2.8114     8.3337    15.2601 C.2      1  FUVN -0.1500
  18 C21      2.8389     8.4699    13.8637 C.2      1  FUVN -0.1500
  19 C22      2.7074     5.6358    17.8913 C.3      1  FUVN  0.3691
  20 C23      3.1196     8.0638    18.1113 C.3      1  FUVN  0.3691
  21 H2      -1.5094    11.5438     8.7617 H        1  FUVN  0.0000
  22 H3      -0.9076    12.6978     9.9925 H        1  FUVN  0.0000
  23 H4      -1.0734    13.2003     8.3265 H        1  FUVN  0.0000
  24 H5       2.1499    12.3969     7.3557 H        1  FUVN  0.0000
  25 H6       0.6052    13.0956     6.9314 H        1  FUVN  0.0000
  26 H7       0.8570    11.3653     6.6672 H        1  FUVN  0.0000
  27 H8       2.6381     5.6894    18.9837 H        1  FUVN  0.0000
  28 H9       1.8787     4.9952    17.5709 H        1  FUVN  0.0000
  29 H10      3.6615     5.1580    17.6430 H        1  FUVN  0.0000
  30 H11      3.0530     7.8259    19.1790 H        1  FUVN  0.0000
  31 H12      4.1712     8.2726    17.8853 H        1  FUVN  0.0000
  32 H13      2.5243     8.9721    17.9698 H        1  FUVN  0.0000
  33 H14      2.7631    10.4146     8.0652 H        1  FUVN  0.1500
  34 H15      3.6409     8.5198     9.2975 H        1  FUVN  0.1500
  35 H16      0.4811     8.9270    12.1945 H        1  FUVN  0.1500
  36 H17     -0.3950    10.8248    10.9869 H        1  FUVN  0.1500
  37 H18      2.9875     9.4584    13.4371 H        1  FUVN  0.1500
  38 H19      2.9134     9.2459    15.8406 H        1  FUVN  0.1500
  39 H20      2.3952     4.9740    15.4398 H        1  FUVN  0.1500
  40 H21      2.4554     5.2050    13.0269 H        1  FUVN  0.1500
@BOND
   1    1   12 2 
   2    2    6 1 
   3    2    5 1 
   4    2    4 1 
   5    3   20 1 
   6    3   19 1 
   7    3   16 1 
   8    4   26 1 
   9    4   25 1 
  10    4   24 1 
  11    5   23 1 
  12    5   22 1 
  13    5   21 1 
  14    6   11 2 
  15    6    7 1 
  16    7   33 1 
  17    7    8 2 
  18    8   34 1 
  19    8    9 1 
  20    9   12 1 
  21    9   10 2 
  22   10   35 1 
  23   10   11 1 
  24   11   36 1 
  25   12   13 1 
  26   13   18 1 
  27   13   14 2 
  28   14   40 1 
  29   14   15 1 
  30   15   39 1 
  31   15   16 2 
  32   16   17 1 
  33   17   38 1 
  34   17   18 2 
  35   18   37 1 
  36   19   29 1 
  37   19   28 1 
  38   19   27 1 
  39   20   32 1 
  40   20   31 1 
  41   20   30 1 
@SUBSTRUCTURE
   1  FUVN    1
@COMMENT
COMMENT 4,4'-BIS(DIMETHYLAMINO)BENZOPHENONE PENTAFLUOROPHENOL (AT -
@MOLECULE
FUVXOJ
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       1.4253     4.5071     3.1942 O.3      1  FUVX -0.3625
   2 O2       6.4439     0.3833     3.3021 O.3      1  FUVX -0.2190
   3 N1       7.1991     1.4260     3.7769 N.2      1  FUVX  0.0190
   4 C1       0.2739     3.6903     3.3725 C.3      1  FUVX  0.2800
   5 C2       2.6437     3.9276     3.4012 C.2      1  FUVX  0.0825
   6 C3       2.8736     2.6043     3.7754 C.2      1  FUVX -0.1500
   7 C4       4.1826     2.1359     3.9546 C.2      1  FUVX -0.1500
   8 C5       5.2692     2.9922     3.7485 C.2      1  FUVX  0.0862
   9 C6       5.0398     4.3248     3.3931 C.2      1  FUVX -0.1500
  10 C7       3.7321     4.7823     3.2152 C.2      1  FUVX -0.1500
  11 C8       6.6761     2.5900     3.9368 C.2      1  FUVX  0.2538
  12 H1       0.1998     3.3351     4.4056 H        1  FUVX  0.0000
  13 H2       0.2713     2.8539     2.6658 H        1  FUVX  0.0000
  14 H3      -0.6076     4.3048     3.1663 H        1  FUVX  0.0000
  15 H4       2.0521     1.9135     3.9439 H        1  FUVX  0.1500
  16 H5       4.3080     1.1068     4.2782 H        1  FUVX  0.1500
  17 H6       5.8567     5.0268     3.2396 H        1  FUVX  0.1500
  18 H7       3.5537     5.8183     2.9301 H        1  FUVX  0.1500
  19 H8       7.3872     3.3856     4.2222 H        1  FUVX  0.0600
  20 H9       8.2022     1.2803     3.9403 H        1  FUVX  0.4000
  21 H10      7.0843    -0.3499     3.2279 H        1  FUVX  0.4000
@BOND
   1    1    5 1 
   2    1    4 1 
   3    2   21 1 
   4    2    3 1 
   5    3   20 1 
   6    3   11 2 
   7    4   14 1 
   8    4   13 1 
   9    4   12 1 
  10    5   10 2 
  11    5    6 1 
  12    6   15 1 
  13    6    7 2 
  14    7   16 1 
  15    7    8 1 
  16    8   11 1 
  17    8    9 2 
  18    9   17 1 
  19    9   10 1 
  20   10   18 1 
  21   11   19 1 
@SUBSTRUCTURE
   1  FUVX    1
@COMMENT
COMMENT Z-4-METHOXYBENZALDOXIME HYDROCHLORIDE (AT 105 DEG.K)
@MOLECULE
FUWMOZ
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       5.3754     3.1226    -2.7612 O.3      1  UNCH -0.4300
   2 C1       4.9159     2.1001    -1.9779 C.2      1  UNCH  0.9563
   3 O2       5.5467     1.0856    -1.7326 O.2      1  UNCH -0.5700
   4 N1       3.6379     2.4011    -1.5062 N.3      1  UNCH -0.7300
   5 C2       3.3472     3.8082    -1.7377 C.3      1  UNCH  0.3557
   6 C3       4.3197     4.0930    -2.8739 C.3      1  UNCH  0.2800
   7 S1       3.0054     1.6941    -0.1539 S.3      1  UNCH  1.5760
   8 O3       1.6189     2.0926    -0.0591 O.3      1  UNCH -0.6500
   9 O4       3.9153     1.9610     0.9361 O.3      1  UNCH -0.6500
  10 N2       3.1074     0.0558    -0.5097 N.3      1  UNCH -0.7570
  11 C4       2.3706    -0.4537    -1.6236 C.2      1  UNCH  0.1990
  12 C5       3.0662    -1.0152    -2.6972 C.2      1  UNCH -0.1500
  13 C6       2.3696    -1.5192    -3.7974 C.2      1  UNCH -0.1500
  14 C7       0.9766    -1.4714    -3.8222 C.2      1  UNCH -0.1500
  15 C8       0.2800    -0.9255    -2.7451 C.2      1  UNCH -0.1500
  16 C9       0.9763    -0.4211    -1.6447 C.2      1  UNCH -0.1500
  17 H1       4.1520    -1.0652    -2.6918 H        1  UNCH  0.1500
  18 H2       2.9140    -1.9533    -4.6323 H        1  UNCH  0.1500
  19 H3       0.4331    -1.8671    -4.6766 H        1  UNCH  0.1500
  20 H4      -0.8067    -0.8969    -2.7561 H        1  UNCH  0.1500
  21 H5       0.4181    -0.0162    -0.8044 H        1  UNCH  0.1500
  22 H6       4.0888    -0.2308    -0.4757 H        1  UNCH  0.4200
  23 H7       2.3124     3.9964    -2.0319 H        1  UNCH  0.0000
  24 H8       3.6056     4.4067    -0.8578 H        1  UNCH  0.0000
  25 H9       3.8471     3.9666    -3.8541 H        1  UNCH  0.0000
  26 H10      4.7362     5.1026    -2.8111 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    2    3 2 
   4    2    4 am
   5    4    5 1 
   6    4    7 1 
   7    5    6 1 
   8    5   23 1 
   9    5   24 1 
  10    6   25 1 
  11    6   26 1 
  12    7    8 1 
  13    7    9 1 
  14    7   10 1 
  15   10   11 1 
  16   10   22 1 
  17   11   12 2 
  18   11   16 1 
  19   12   13 1 
  20   12   17 1 
  21   13   14 2 
  22   13   18 1 
  23   14   15 1 
  24   14   19 1 
  25   15   16 2 
  26   15   20 1 
  27   16   21 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-OXO-3-OXAZOLIDINESULFONANILIDE N-(N'-PHENYLSULFAMOYL)OXAZ
@MOLECULE
FUWTUM
   20    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -2.4978    -1.9535    10.7595 S.3      1  UNCH -0.6773
   2 S2      -3.8477     0.3909     8.5971 S.3      1  UNCH -0.3420
   3 S3      -1.1583    -1.2452     7.6454 S.3      1  UNCH -0.3420
   4 P1      -2.1645    -0.6026     9.3792 P        1  UNCH  1.1733
   5 P2      -2.8341     1.7577     7.3748 P        1  UNCH -0.0729
   6 P3      -0.9669     0.6218     6.7140 P        1  UNCH -0.0729
   7 C1      -1.1065     0.7350    10.0694 C.3      1  UNCH  0.0000
   8 C2      -1.9095     2.7224     8.6488 C.3      1  UNCH  0.1669
   9 C3       0.1091     1.4944     7.9344 C.3      1  UNCH  0.1669
  10 C4      -0.7015     1.9261     9.1663 C.3      1  UNCH  0.0000
  11 C5       0.1743     2.8702    10.0183 C.3      1  UNCH  0.0000
  12 H1      -0.1970     0.2449    10.4416 H        1  UNCH  0.0000
  13 H2      -1.6360     1.1204    10.9509 H        1  UNCH  0.0000
  14 H3      -2.5723     3.0238     9.4683 H        1  UNCH  0.0000
  15 H4      -1.5708     3.6496     8.1686 H        1  UNCH  0.0000
  16 H5       0.5219     2.3766     7.4280 H        1  UNCH  0.0000
  17 H6       0.9659     0.8713     8.2161 H        1  UNCH  0.0000
  18 H7       1.0730     2.3570    10.3788 H        1  UNCH  0.0000
  19 H8      -0.3759     3.2384    10.8916 H        1  UNCH  0.0000
  20 H9       0.5014     3.7431     9.4418 H        1  UNCH  0.0000
@BOND
   1    1    4 1 
   2    2    4 1 
   3    2    5 1 
   4    3    4 1 
   5    3    6 1 
   6    4    7 1 
   7    5    6 1 
   8    5    8 1 
   9    6    9 1 
  10    7   10 1 
  11    7   12 1 
  12    7   13 1 
  13    8   10 1 
  14    8   14 1 
  15    8   15 1 
  16    9   10 1 
  17    9   16 1 
  18    9   17 1 
  19   10   11 1 
  20   11   18 1 
  21   11   19 1 
  22   11   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-METHYL-2,8-DITHIA-1,3,7-TRIPHOSPHATRICYCLO(3.3.1.0-3,7-)N
@MOLECULE
FUXXAX
   27    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -1.7094    -2.2964     8.3982 S.3      1  UNCH -0.4780
   2 P1      -2.4184    -0.7231     9.5475 P        1  UNCH  1.3480
   3 O1      -2.9659     0.2592     8.5040 O.3      1  UNCH -1.0333
   4 O2      -1.1709     0.0117    10.0472 O.3      1  UNCH -1.0333
   5 O3      -3.3853    -1.1646    10.5874 O.3      1  UNCH -1.0333
   6 C1      -0.1329    -1.6993     7.7208 C.3      1  UNCH  0.2300
   7 C2      -0.1971    -0.3716     6.9441 C.3      1  UNCH  0.5030
   8 N1      -0.6990     0.7333     7.7829 N.3      1  UNCH -0.9060
   9 C3      -0.4301     2.1389     7.5120 C.3      1  UNCH  0.5030
  10 C4      -0.5471     2.9944     8.7808 C.3      1  UNCH  0.0000
  11 C5      -1.9487     3.2616     9.3392 C.3      1  UNCH  0.5030
  12 N2      -2.5315     2.1142    10.0092 N.3      1  UNCH -0.8530
  13 H1      -0.5288     0.4802     8.8005 H        1  UNCH  0.4500
  14 H2      -1.7504     0.5921     7.8137 H        1  UNCH  0.4500
  15 H3      -3.2333     2.2353    10.7423 H        1  UNCH  0.4500
  16 H4      -1.8421     1.4022    10.3815 H        1  UNCH  0.4500
  17 H5      -3.0136     1.4717     9.3154 H        1  UNCH  0.4500
  18 H12      0.2548    -2.4777     7.0553 H        1  UNCH  0.0000
  19 H13      0.5774    -1.6075     8.5499 H        1  UNCH  0.0000
  20 H14     -0.8475    -0.4406     6.0659 H        1  UNCH  0.0000
  21 H15      0.8109    -0.0984     6.6151 H        1  UNCH  0.0000
  22 H16      0.5946     2.2040     7.1315 H        1  UNCH  0.0000
  23 H17     -1.1191     2.4700     6.7288 H        1  UNCH  0.0000
  24 H18     -0.1196     3.9750     8.5325 H        1  UNCH  0.0000
  25 H19      0.0952     2.5821     9.5695 H        1  UNCH  0.0000
  26 H20     -2.6455     3.5822     8.5588 H        1  UNCH  0.0000
  27 H21     -1.8892     4.0519    10.0944 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    2    3 1 
   4    2    4 1 
   5    2    5 1 
   6    6    7 1 
   7    6   18 1 
   8    6   19 1 
   9    7    8 1 
  10    7   20 1 
  11    7   21 1 
  12    8    9 1 
  13    8   13 1 
  14    8   14 1 
  15    9   10 1 
  16    9   22 1 
  17    9   23 1 
  18   10   11 1 
  19   10   24 1 
  20   10   25 1 
  21   11   12 1 
  22   11   26 1 
  23   11   27 1 
  24   12   15 1 
  25   12   16 1 
  26   12   17 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT S-2-(3-AMINOPROPYLAMINO)ETHYLPHOSPHOROTHIOIC ACID TRIHYDRAT
@MOLECULE
FUXZED
   23    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       5.0303     7.6640     1.4069 S.3      1  UNCH  1.3340
   2 O1       3.8367     7.6076     0.5774 O.3      1  UNCH -0.6500
   3 O2       4.8584     7.7426     2.8492 O.3      1  UNCH -0.6500
   4 O3       7.1454    11.0192     1.3962 O.3      1  UNCH -0.3567
   5 O4       6.3523     4.2525    -0.1247 O.3      1  UNCH -0.3567
   6 N1       6.5914     9.0078    -1.6380 N.1      1  UNCH -0.5571
   7 N2       8.3051     6.2411     2.2818 N.1      1  UNCH -0.5571
   8 C1       5.9924     9.0055     0.8638 C.2      1  UNCH  0.0480
   9 C2       6.3867     9.9318     1.7482 C.2      1  UNCH -0.0733
  10 C3       6.0387     6.2902     1.0658 C.2      1  UNCH  0.0480
  11 C4       5.6149     5.3644     0.1947 C.2      1  UNCH -0.0733
  12 C5       6.3174     9.0424    -0.5111 C.1      1  UNCH  0.4921
  13 C6       7.7925    11.6246     2.5153 C.3      1  UNCH  0.2800
  14 C7       7.2805     6.2277     1.7376 C.1      1  UNCH  0.4921
  15 C8       5.9299     3.6435    -1.3446 C.3      1  UNCH  0.2800
  16 H1       6.1209     9.9001     2.7998 H        1  UNCH  0.1500
  17 H2       4.6537     5.4162    -0.3064 H        1  UNCH  0.1500
  18 H3       8.4146    12.4444     2.1449 H        1  UNCH  0.0000
  19 H4       8.4389    10.9033     3.0268 H        1  UNCH  0.0000
  20 H5       7.0547    12.0384     3.2108 H        1  UNCH  0.0000
  21 H6       6.5975     2.8026    -1.5530 H        1  UNCH  0.0000
  22 H7       5.9969     4.3531    -2.1763 H        1  UNCH  0.0000
  23 H8       4.9089     3.2584    -1.2509 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    8 1 
   4    1   10 1 
   5    4    9 1 
   6    4   13 1 
   7    5   11 1 
   8    5   15 1 
   9    6   12 3 
  10    7   14 3 
  11    8    9 2 
  12    8   12 1 
  13    9   16 1 
  14   10   11 2 
  15   10   14 1 
  16   11   17 1 
  17   13   18 1 
  18   13   19 1 
  19   13   20 1 
  20   15   21 1 
  21   15   22 1 
  22   15   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,2'-BIS(METHOXYMETHYLENE)-2,2'-SULFONYLDIACETONITRILE
@MOLECULE
GADHEY
   35    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       1.9431     4.4733     4.9507 N.3      1  GADH -0.8382
   2 N2       3.9823     4.7371     6.6153 N.3      1  GADH -0.8200
   3 C1       1.2322     5.4792     5.7054 C.2      1  GADH  0.1000
   4 C2      -0.0655     5.8785     5.3357 C.2      1  GADH -0.1500
   5 C3      -0.7459     6.8463     6.0642 C.2      1  GADH -0.1500
   6 C4      -0.1437     7.4314     7.1725 C.2      1  GADH -0.1500
   7 C5       1.1471     7.0618     7.5737 C.2      1  GADH  0.0000
   8 C6       1.8678     6.0758     6.8498 C.2      1  GADH  0.0000
   9 C7       3.1767     5.7596     7.3277 C.2      1  GADH  0.3640
  10 C8       3.7288     6.3862     8.4535 C.2      1  GADH -0.1500
  11 C9       2.9961     7.3459     9.1376 C.2      1  GADH -0.1500
  12 C10      1.7173     7.6785     8.6993 C.2      1  GADH -0.1500
  13 C11      1.1963     3.1904     4.9926 C.3      1  GADH  0.3691
  14 C12      2.1438     4.9387     3.5549 C.3      1  GADH  0.3691
  15 C13      5.1854     5.3171     5.9614 C.3      1  GADH  0.5030
  16 C14      4.2117     3.5204     7.4390 C.3      1  GADH  0.5030
  17 H1       3.3416     4.4477     5.8412 H        1  GADH  0.4500
  18 H2      -0.5657     5.4416     4.4749 H        1  GADH  0.1500
  19 H3      -1.7492     7.1472     5.7690 H        1  GADH  0.1500
  20 H4      -0.7013     8.1877     7.7248 H        1  GADH  0.1500
  21 H5       4.7244     6.1409     8.8113 H        1  GADH  0.1500
  22 H6       3.4136     7.8398    10.0132 H        1  GADH  0.1500
  23 H7       1.1601     8.4356     9.2527 H        1  GADH  0.1500
  24 H8       1.8104     2.4064     4.5362 H        1  GADH  0.0000
  25 H9       1.0039     2.8896     6.0288 H        1  GADH  0.0000
  26 H10      0.2473     3.2357     4.4471 H        1  GADH  0.0000
  27 H11      2.6431     5.9143     3.5413 H        1  GADH  0.0000
  28 H12      2.7996     4.2317     3.0351 H        1  GADH  0.0000
  29 H13      1.2060     5.0046     2.9923 H        1  GADH  0.0000
  30 H14      5.6130     4.5493     5.3103 H        1  GADH  0.0000
  31 H15      4.8812     6.1782     5.3587 H        1  GADH  0.0000
  32 H16      5.9117     5.6073     6.7257 H        1  GADH  0.0000
  33 H17      3.2517     3.1715     7.8314 H        1  GADH  0.0000
  34 H18      4.6396     2.7533     6.7874 H        1  GADH  0.0000
  35 H19      4.9076     3.7545     8.2494 H        1  GADH  0.0000
@BOND
   1    1   14 1 
   2    1   13 1 
   3    1    3 1 
   4    2   17 1 
   5    2   16 1 
   6    2   15 1 
   7    2    9 1 
   8    3    8 1 
   9    3    4 2 
  10    4   18 1 
  11    4    5 1 
  12    5   19 1 
  13    5    6 2 
  14    6   20 1 
  15    6    7 1 
  16    7   12 1 
  17    7    8 2 
  18    8    9 1 
  19    9   10 2 
  20   10   21 1 
  21   10   11 1 
  22   11   22 1 
  23   11   12 2 
  24   12   23 1 
  25   13   26 1 
  26   13   25 1 
  27   13   24 1 
  28   14   29 1 
  29   14   28 1 
  30   14   27 1 
  31   15   32 1 
  32   15   31 1 
  33   15   30 1 
  34   16   35 1 
  35   16   34 1 
  36   16   33 1 
@SUBSTRUCTURE
   1  GADH    1
@COMMENT
COMMENT 1,8-BIS(DIMETHYLAMINO)NAPHTHALENE 2,4-DINITROIMIDAZOLATE
@MOLECULE
GAFNUW
   31    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       5.2450     1.7175     0.2339 C.3      1  GAFN  0.1435
   2 C2       4.2080     2.6507    -0.4411 C.3      1  GAFN  0.2800
   3 C3       2.8483     1.9410    -0.1489 C.3      1  GAFN  0.0000
   4 C4       3.2588     0.7087     0.6843 C.3      1  GAFN  0.1435
   5 C5       3.8121     1.1969     2.0021 C.2      1  GAFN -0.1435
   6 C6       3.3124     1.1420     3.2869 C.2      1  GAFN -0.0605
   7 N1       4.0426     1.6978     4.3320 N.2      1  GAFN  0.5710
   8 C7       5.2611     2.3023     4.0236 C.2      1  GAFN  0.2225
   9 C8       5.7920     2.3842     2.7258 C.2      1  GAFN -0.1500
  10 C9       5.0407     1.8131     1.7282 C.2      1  GAFN -0.1435
  11 C10      4.5912     0.3366     0.0082 C.3      1  GAFN  0.0000
  12 O1       4.4781     2.6975    -1.8502 O.3      1  GAFN -0.4300
  13 C11      3.7973     3.6589    -2.5344 C.2      1  GAFN  0.6590
  14 O2       2.9964     4.4414    -2.0449 O.2      1  GAFN -0.5700
  15 C12      4.1673     3.6164    -3.9850 C.3      1  GAFN  0.0610
  16 N2       5.9909     2.8683     5.1143 N.2      1  GAFN  0.9070
  17 O3       5.8097     4.0716     5.3431 O.3      1  GAFN -0.5200
  18 O4       6.8294     2.1405     5.6627 O.2      1  GAFN -0.5200
  19 O5       3.5759     1.6357     5.5099 O.3      1  GAFN -0.7500
  20 H1       6.2761     1.7915    -0.1151 H        1  GAFN  0.0000
  21 H2       4.2482     3.6610    -0.0133 H        1  GAFN  0.0000
  22 H3       2.3522     1.6327    -1.0759 H        1  GAFN  0.0000
  23 H4       2.1733     2.5998     0.4086 H        1  GAFN  0.0000
  24 H5       2.5235    -0.0934     0.7572 H        1  GAFN  0.0000
  25 H6       2.3787     0.6971     3.5922 H        1  GAFN  0.1500
  26 H7       6.7411     2.8712     2.5275 H        1  GAFN  0.1500
  27 H8       5.1213    -0.4782     0.5189 H        1  GAFN  0.0000
  28 H9       4.4786     0.0787    -1.0508 H        1  GAFN  0.0000
  29 H10      5.2393     3.7958    -4.0995 H        1  GAFN  0.0000
  30 H11      3.8911     2.6480    -4.4094 H        1  GAFN  0.0000
  31 H12      3.6242     4.4003    -4.5205 H        1  GAFN  0.0000
@BOND
   1    1   20 1 
   2    1   11 1 
   3    1   10 1 
   4    1    2 1 
   5    2   21 1 
   6    2   12 1 
   7    2    3 1 
   8    3   23 1 
   9    3   22 1 
  10    3    4 1 
  11    4   24 1 
  12    4   11 1 
  13    4    5 1 
  14    5   10 1 
  15    5    6 2 
  16    6   25 1 
  17    6    7 1 
  18    7   19 1 
  19    7    8 2 
  20    8   16 am
  21    8    9 1 
  22    9   26 1 
  23    9   10 2 
  24   11   28 1 
  25   11   27 1 
  26   12   13 1 
  27   13   15 1 
  28   13   14 2 
  29   15   31 1 
  30   15   30 1 
  31   15   29 1 
  32   16   18 2 
  33   16   17 1 
@SUBSTRUCTURE
   1  GAFN    1
@COMMENT
COMMENT 3-NITRO-5,6,7,8-TETRAHYDRO-5,8-METHANOISOQUINOLIN-6-(EXO)-O
@MOLECULE
GAHPIO
   22    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -3.6927     2.2346     6.4690 O.2      1  UNCH -0.5700
   2 O2      -3.9315     1.1824     8.4204 O.3      1  UNCH -0.6500
   3 O3      -1.8274     4.3594     6.5385 O.3      1  UNCH -0.4355
   4 O4       0.7822     2.4429     7.9358 O.2      1  UNCH -0.5700
   5 N1      -1.2252     3.2638     7.1962 N.3      1  UNCH -0.3246
   6 C1      -3.2784     2.0361     7.6032 C.2      1  UNCH  0.6590
   7 C2      -2.0557     2.6724     8.2567 C.3      1  UNCH  0.3611
   8 C3      -2.4769     3.6791     9.3354 C.3      1  UNCH  0.0000
   9 C4      -1.3019     4.2394    10.1235 C.3      1  UNCH  0.0000
  10 C5       0.1483     3.1933     7.1943 C.2      1  UNCH  0.5690
  11 C6       0.8488     4.0855     6.2019 C.3      1  UNCH  0.0610
  12 H1       0.7729     5.1277     6.5230 H        1  UNCH  0.0000
  13 H2       1.9061     3.8094     6.1483 H        1  UNCH  0.0000
  14 H3       0.4138     3.9642     5.2060 H        1  UNCH  0.0000
  15 H4      -1.6643     4.8864    10.9288 H        1  UNCH  0.0000
  16 H5      -0.7123     3.4353    10.5749 H        1  UNCH  0.0000
  17 H6      -0.6435     4.8389     9.4879 H        1  UNCH  0.0000
  18 H7      -1.4816     1.8567     8.7131 H        1  UNCH  0.0000
  19 H8      -3.0384     4.5086     8.8881 H        1  UNCH  0.0000
  20 H9      -3.1627     3.1926    10.0401 H        1  UNCH  0.0000
  21 H10     -4.6791     0.8479     7.8809 H        1  UNCH  0.5000
  22 H11     -2.3712     3.9039     5.8609 H        1  UNCH  0.4000
@BOND
   1    1    6 2 
   2    2    6 1 
   3    2   21 1 
   4    3    5 1 
   5    3   22 1 
   6    4   10 2 
   7    5    7 1 
   8    5   10 am
   9    6    7 1 
  10    7    8 1 
  11    7   18 1 
  12    8    9 1 
  13    8   19 1 
  14    8   20 1 
  15    9   15 1 
  16    9   16 1 
  17    9   17 1 
  18   10   11 1 
  19   11   12 1 
  20   11   13 1 
  21   11   14 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT DL-2-(N-ACETYL-N-HYDROXYAMINO)BUTYRIC ACID
@MOLECULE
GAJTEQ
   15    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.2301     2.5956     1.2309 S.3      1  GAJT  1.8200
   2 O1       0.8031     2.5712     1.5211 O.3      1  GAJT -0.8167
   3 O2       2.6199     2.1710    -0.1065 O.3      1  GAJT -0.8167
   4 O3       3.1142     2.1972     2.3157 O.3      1  GAJT -0.8167
   5 N1       2.5684     4.3894     1.1675 N.2      1  GAJT -0.0920
   6 C1       1.8385     5.2152     1.9331 C.2      1  GAJT  0.2110
   7 C2       2.0887     6.5839     1.9171 C.2      1  GAJT -0.1500
   8 C3       3.1064     7.0772     1.1071 C.2      1  GAJT -0.1500
   9 C4       3.8549     6.1949     0.3348 C.2      1  GAJT -0.1500
  10 C5       3.5647     4.8349     0.3866 C.2      1  GAJT  0.2110
  11 H1       1.0662     4.7648     2.5483 H        1  GAJT  0.1500
  12 H2       1.4957     7.2543     2.5335 H        1  GAJT  0.1500
  13 H3       3.3184     8.1445     1.0813 H        1  GAJT  0.1500
  14 H4       4.6587     6.5575    -0.3003 H        1  GAJT  0.1500
  15 H5       4.1151     4.0931    -0.1832 H        1  GAJT  0.1500
@BOND
   1    1    5 1 
   2    1    4 1 
   3    1    3 1 
   4    1    2 1 
   5    5   10 2 
   6    5    6 1 
   7    6   11 1 
   8    6    7 2 
   9    7   12 1 
  10    7    8 1 
  11    8   13 1 
  12    8    9 2 
  13    9   14 1 
  14    9   10 1 
  15   10   15 1 
@SUBSTRUCTURE
   1  GAJT    1
@COMMENT
COMMENT PYRIDINE-1-SULFONATE
@MOLECULE
GAKGOO
   28    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       1.6337     2.1553     5.4825 O.3      1  UNCH -0.2267
   2 C2       2.7886     2.8612     5.7673 C.2      1  UNCH  0.7056
   3 O2       3.8119     2.7976     5.1008 O.2      1  UNCH -0.5700
   4 C3       2.6555     3.7113     6.9737 C.2      1  UNCH -0.1238
   5 C31      3.7417     4.5659     7.4842 C.3      1  UNCH  0.1382
   6 C32      1.4221     3.4813     7.3780 C.2      1  UNCH  0.1000
   7 N4       0.4928     3.7981     8.3289 N.3      1  UNCH -0.5691
   8 C5       0.5488     4.8395     9.3371 C.3      1  UNCH  0.3691
   9 C6      -0.4613     4.5246    10.4470 C.3      1  UNCH  0.0000
  10 C7      -1.8638     4.2179     9.8961 C.3      1  UNCH  0.1382
  11 C8      -1.8403     3.3097     8.6975 C.2      1  UNCH -0.2882
  12 C81     -0.7056     3.1441     8.0095 C.2      1  UNCH  0.1000
  13 C9      -0.4622     2.3295     6.8162 C.2      1  UNCH -0.1382
  14 C91     -1.4577     1.4609     6.1479 C.3      1  UNCH  0.1382
  15 C92      0.8160     2.5643     6.4796 C.2      1  UNCH  0.0767
  16 H311     3.4332     5.1311     8.3678 H        1  UNCH  0.0000
  17 H312     4.0541     5.2860     6.7213 H        1  UNCH  0.0000
  18 H313     4.6098     3.9592     7.7605 H        1  UNCH  0.0000
  19 H51      1.5510     4.9063     9.7735 H        1  UNCH  0.0000
  20 H52      0.3153     5.8087     8.8804 H        1  UNCH  0.0000
  21 H61     -0.1071     3.6500    11.0094 H        1  UNCH  0.0000
  22 H62     -0.5126     5.3575    11.1571 H        1  UNCH  0.0000
  23 H71     -2.3658     5.1516     9.6163 H        1  UNCH  0.0000
  24 H72     -2.4614     3.7548    10.6895 H        1  UNCH  0.0000
  25 H8      -2.7593     2.8149     8.4041 H        1  UNCH  0.1500
  26 H911    -1.0284     0.9614     5.2732 H        1  UNCH  0.0000
  27 H912    -2.3175     2.0471     5.8082 H        1  UNCH  0.0000
  28 H913    -1.8151     0.6851     6.8326 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1   15 1 
   3    2    3 2 
   4    2    4 1 
   5    4    5 1 
   6    4    6 2 
   7    5   16 1 
   8    5   17 1 
   9    5   18 1 
  10    6    7 1 
  11    6   15 1 
  12    7    8 1 
  13    7   12 1 
  14    8    9 1 
  15    8   19 1 
  16    8   20 1 
  17    9   10 1 
  18    9   21 1 
  19    9   22 1 
  20   10   11 1 
  21   10   23 1 
  22   10   24 1 
  23   11   12 2 
  24   11   25 1 
  25   12   13 1 
  26   13   14 1 
  27   13   15 2 
  28   14   26 1 
  29   14   27 1 
  30   14   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3,9-DIMETHYL-2,5,6,7-TETRAHYDROFURO(2,3-B)INDOLIZIN-2-ONE
@MOLECULE
GAKNEL
   15    16    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      2.1110     0.3329     6.5730 CL       1  GAKN -0.1770
   2 O11     -2.3756     0.6054     6.5842 O.3      1  GAKN  0.2418
   3 O21     -2.7461     4.5815     8.3392 O.3      1  GAKN -0.5200
   4 O31     -1.6470     4.4591    10.2409 O.2      1  GAKN -0.5200
   5 N11     -2.5557     1.7276     7.3703 N.2      1  GAKN -0.4097
   6 N21     -1.0374     0.3041     6.4190 N.2      1  GAKN -0.4097
   7 N31     -1.8405     4.1458     9.0587 N.2      1  GAKN  0.9070
   8 C11     -1.3300     2.1582     7.6951 C.2      1  GAKN  0.2888
   9 C21     -0.8876     3.2467     8.4692 C.2      1  GAKN  0.1330
  10 C31      0.5007     3.4091     8.6620 C.2      1  GAKN -0.1500
  11 C41      1.4339     2.5187     8.0796 C.2      1  GAKN -0.1500
  12 C51      1.0284     1.4289     7.2901 C.2      1  GAKN  0.1770
  13 C61     -0.3581     1.2393     7.0965 C.2      1  GAKN  0.2888
  14 H31      0.8707     4.2366     9.2693 H        1  GAKN  0.1500
  15 H41      2.4980     2.6835     8.2512 H        1  GAKN  0.1500
@BOND
   1    1   12 1 
   2    2    5 1 
   3    2    6 1 
   4    3    7 1 
   5    4    7 2 
   6    5    8 2 
   7    6   13 2 
   8    7    9 1 
   9    8    9 1 
  10    8   13 1 
  11    9   10 2 
  12   10   11 1 
  13   10   14 1 
  14   11   12 2 
  15   11   15 1 
  16   12   13 1 
@SUBSTRUCTURE
   1  GAKN    1
@COMMENT
COMMENT 4-CHLORO-7-NITRO-2,1,3-BENZOXADIAZOLE
@MOLECULE
GAKNIP
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.6852     0.3735     7.5190 S.2      1  UNCH  0.2505
   2 S2       6.6887    -1.7637     6.6839 S.2      1  UNCH  0.2505
   3 O1       4.1630     0.9832     8.7885 O.2      1  UNCH -0.5000
   4 O2       5.7260    -2.0374     5.5659 O.2      1  UNCH -0.5000
   5 C1       5.7493    -0.9863     7.9773 C.2      1  UNCH  0.1120
   6 C2       7.6581    -0.3014     6.2037 C.3      1  UNCH  0.1935
   7 C3       6.7843     0.8648     5.7572 C.3      1  UNCH  0.0000
   8 C4       5.9921     1.4762     6.9028 C.3      1  UNCH  0.1935
   9 C5       5.7856    -1.4272     9.2451 C.2      1  UNCH -0.2882
  10 C6       6.5775    -2.5615     9.8139 C.3      1  UNCH  0.1382
  11 H21      8.3044    -0.0225     7.0427 H        1  UNCH  0.0000
  12 H22      8.3038    -0.6146     5.3768 H        1  UNCH  0.0000
  13 H31      6.1120     0.5588     4.9464 H        1  UNCH  0.0000
  14 H32      7.4404     1.6412     5.3448 H        1  UNCH  0.0000
  15 H41      5.4941     2.3896     6.5617 H        1  UNCH  0.0000
  16 H42      6.6464     1.7467     7.7389 H        1  UNCH  0.0000
  17 H51      5.1611    -0.9231     9.9839 H        1  UNCH  0.1500
  18 H61      7.2134    -3.0666     9.0835 H        1  UNCH  0.0000
  19 H62      7.2221    -2.1913    10.6173 H        1  UNCH  0.0000
  20 H63      5.8981    -3.3066    10.2398 H        1  UNCH  0.0000
@BOND
   1    1    3 2 
   2    1    5 1 
   3    1    8 1 
   4    2    4 2 
   5    2    5 1 
   6    2    6 1 
   7    5    9 2 
   8    6    7 1 
   9    6   11 1 
  10    6   12 1 
  11    7    8 1 
  12    7   13 1 
  13    7   14 1 
  14    8   15 1 
  15    8   16 1 
  16    9   10 1 
  17    9   17 1 
  18   10   18 1 
  19   10   19 1 
  20   10   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-ETHYLIDENE-1,3-DITHIANE 1,3-DIOXIDE
@MOLECULE
GAKPEN
   20    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       7.7610     6.5939    -3.1493 S.3      1  UNCH  1.3260
   2 C2       8.8629     7.9439    -3.0129 C.2      1  UNCH -0.1552
   3 C3       8.2187     9.1238    -3.0711 C.2      1  UNCH -0.1784
   4 C31      6.7758     8.9719    -3.2321 C.2      1  UNCH  0.0284
   5 C4       5.8219     9.9720    -3.3265 C.2      1  UNCH -0.1500
   6 C5       4.4774     9.6055    -3.4790 C.2      1  UNCH -0.1500
   7 C6       4.0966     8.2524    -3.5358 C.2      1  UNCH -0.1500
   8 C7       5.0540     7.2437    -3.4411 C.2      1  UNCH -0.1500
   9 C71      6.3701     7.6404    -3.2915 C.2      1  UNCH -0.0090
  10 C21     10.3133     7.6903    -2.8555 C.3      1  UNCH  0.1382
  11 O1       7.9457     5.9184    -4.4164 O.3      1  UNCH -0.6500
  12 O2       7.6665     5.8907    -1.8874 O.3      1  UNCH -0.6500
  13 H3       8.6901    10.0943    -3.0084 H        1  UNCH  0.1500
  14 H4       6.0989    11.0211    -3.2844 H        1  UNCH  0.1500
  15 H5       3.7149    10.3786    -3.5547 H        1  UNCH  0.1500
  16 H6       3.0465     7.9933    -3.6546 H        1  UNCH  0.1500
  17 H7       4.7811     6.1945    -3.4827 H        1  UNCH  0.1500
  18 H211    10.8773     8.6258    -2.7830 H        1  UNCH  0.0000
  19 H212    10.7004     7.1300    -3.7121 H        1  UNCH  0.0000
  20 H213    10.5055     7.1107    -1.9473 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    9 1 
   3    1   11 1 
   4    1   12 1 
   5    2    3 2 
   6    2   10 1 
   7    3    4 1 
   8    3   13 1 
   9    4    5 2 
  10    4    9 1 
  11    5    6 1 
  12    5   14 1 
  13    6    7 2 
  14    6   15 1 
  15    7    8 1 
  16    7   16 1 
  17    8    9 2 
  18    8   17 1 
  19   10   18 1 
  20   10   19 1 
  21   10   20 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-METHYLBENZO(B)THIOPHENE 1,1-DIOXIDE
@MOLECULE
GAKTAN
   15    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       5.4101     2.4722     3.9520 S.3      1  UNCH -0.1380
   2 S2       7.1327    -0.2631     0.9597 S.3      1  UNCH -0.0800
   3 S3       2.1477    -0.2735     5.0567 S.3      1  UNCH -0.0800
   4 C1       4.0627     1.2182     4.3391 C.2      1  UNCH  0.0940
   5 C2       4.1594     0.0135     3.5661 C.2      1  UNCH -0.0130
   6 C3       5.2800     0.0158     2.6451 C.2      1  UNCH -0.0130
   7 C4       6.0541     1.2224     2.7025 C.2      1  UNCH  0.0940
   8 C5       7.1034     1.2219     1.8386 C.2      1  UNCH -0.1220
   9 C6       5.7317    -0.8951     1.7490 C.2      1  UNCH -0.1100
  10 C7       3.1950    -0.9004     3.8338 C.2      1  UNCH -0.1100
  11 C8       3.0119     1.2133     5.2012 C.2      1  UNCH -0.1220
  12 H5       7.8335     2.0047     1.6883 H        1  UNCH  0.1500
  13 H6       5.3489    -1.8747     1.5002 H        1  UNCH  0.1500
  14 H7       3.0276    -1.8796     3.4080 H        1  UNCH  0.1500
  15 H8       2.7210     1.9940     5.8900 H        1  UNCH  0.1500
@BOND
   1    1    4 1 
   2    1    7 1 
   3    2    8 1 
   4    2    9 1 
   5    3   10 1 
   6    3   11 1 
   7    4    5 1 
   8    4   11 2 
   9    5    6 1 
  10    5   10 2 
  11    6    7 1 
  12    6    9 2 
  13    7    8 2 
  14    8   12 1 
  15    9   13 1 
  16   10   14 1 
  17   11   15 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT DITHIENO(3,4-B.3',4'-D)THIOPHENE
@MOLECULE
GANHUY
    9     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       1.7927     1.4765     8.0963 O.2      1  UNCH -0.5700
   2 O2      -1.2630     0.8437     7.5970 O.2      1  UNCH -0.5700
   3 O4       1.4278     4.3481     6.5521 O.3      1  UNCH -0.5270
   4 C1       0.8910     2.0654     7.5583 C.2      1  UNCH  0.6410
   5 C2      -0.5509     1.7732     7.3194 C.2      1  UNCH  0.6410
   6 C3      -0.6340     3.0665     6.6457 C.2      1  UNCH -0.2210
   7 C4       0.6804     3.3534     6.8531 C.2      1  UNCH  0.0060
   8 H3      -1.4273     3.6225     6.1532 H        1  UNCH  0.1500
   9 H40      2.3335     4.1792     6.8796 H        1  UNCH  0.4500
@BOND
   1    1    4 2 
   2    2    5 2 
   3    3    7 1 
   4    3    9 1 
   5    4    5 1 
   6    4    7 1 
   7    5    6 1 
   8    6    7 2 
   9    6    8 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1-HYDROXYCYCLOBUTENE-3,4-DIONE (AT 133 DEG.K, GROWTH REGULA
@MOLECULE
GAPMEP
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1      0.4812     1.4219     7.7517 BR       1  GAPM -0.1100
   2 S1       1.4048     2.2869     4.9400 S.3      1  GAPM  1.3260
   3 O1       2.4640     3.1956     5.3300 O.3      1  GAPM -0.6500
   4 O2       0.1296     2.7418     4.4236 O.3      1  GAPM -0.6500
   5 C2       1.1974     1.0135     6.1115 C.2      1  GAPM  0.0930
   6 C3       1.6057    -0.1811     5.6581 C.2      1  GAPM -0.1784
   7 C31      2.1209    -0.1083     4.2950 C.2      1  GAPM  0.0284
   8 C4       2.6224    -1.1415     3.5206 C.2      1  GAPM -0.1500
   9 C5       3.0696    -0.8522     2.2240 C.2      1  GAPM -0.1500
  10 C6       3.0138     0.4572     1.7123 C.2      1  GAPM -0.1500
  11 C7       2.5098     1.4994     2.4886 C.2      1  GAPM -0.1500
  12 C71      2.0774     1.1794     3.7624 C.2      1  GAPM -0.0090
  13 H3       1.5692    -1.1059     6.2151 H        1  GAPM  0.1500
  14 H7       2.4585     2.5157     2.1119 H        1  GAPM  0.1500
  15 H6       3.3674     0.6557     0.7024 H        1  GAPM  0.1500
  16 H5       3.4669    -1.6520     1.6014 H        1  GAPM  0.1500
  17 H4       2.6732    -2.1584     3.8989 H        1  GAPM  0.1500
@BOND
   1    1    5 1 
   2    2    3 1 
   3    2    4 1 
   4    2    5 1 
   5    2   12 1 
   6    5    6 2 
   7    6    7 1 
   8    6   13 1 
   9    7    8 2 
  10    7   12 1 
  11    8    9 1 
  12    8   17 1 
  13    9   10 2 
  14    9   16 1 
  15   10   11 1 
  16   10   15 1 
  17   11   12 2 
  18   11   14 1 
@SUBSTRUCTURE
   1  GAPM    1
@COMMENT
COMMENT 2-BROMOBENZO(B)THIOPHENE 1,1-DIOXIDE
@MOLECULE
GAVKOD
   13    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       5.1065     3.1347     0.4158 O.3      1  GAVK -0.1171
   2 O2       4.3224     1.1958     1.3719 O.3      1  GAVK -0.6330
   3 N1       6.2967     3.8653     0.4277 N.2      1  GAVK -0.4097
   4 N2       5.2974     1.9730     1.2354 N.2      1  GAVK  0.9530
   5 N3       7.0607     1.0825     2.5647 N.3      1  GAVK -0.8830
   6 C1       7.1469     3.1923     1.2132 C.2      1  GAVK  0.1078
   7 C2       6.5503     2.0258     1.7291 C.2      1  GAVK  0.0010
   8 C3       8.5165     3.7063     1.4412 C.3      1  GAVK  0.1810
   9 H1       6.4516     0.3595     2.9522 H        1  GAVK  0.4000
  10 H2       7.9247     1.2126     3.0843 H        1  GAVK  0.4000
  11 H31      8.6604     3.9498     2.4987 H        1  GAVK  0.0000
  12 H32      8.7125     4.6108     0.8561 H        1  GAVK  0.0000
  13 H33      9.2593     2.9540     1.1567 H        1  GAVK  0.0000
@BOND
   1    1    4 1 
   2    1    3 1 
   3    2    4 1 
   4    3    6 2 
   5    4    7 2 
   6    5   10 1 
   7    5    9 1 
   8    5    7 am
   9    6    8 1 
  10    6    7 1 
  11    8   13 1 
  12    8   12 1 
  13    8   11 1 
@SUBSTRUCTURE
   1  GAVK    1
@COMMENT
COMMENT 3-AMINO-4-METHYLFURAZAN N-OXIDE
@MOLECULE
GAVMEV
   22    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.7087    -1.4086     1.0220 C.2      1  UNCH -0.0130
   2 S2       1.8626     0.0214     0.5601 S.3      1  UNCH -0.0800
   3 C3       2.8951     0.9582     1.5620 C.2      1  UNCH  0.1981
   4 N4       3.8235     0.2884     2.2089 N.2      1  UNCH -0.5653
   5 C5       3.7169    -1.0425     1.8965 C.2      1  UNCH  0.2892
   6 O6       4.5637    -1.9272     2.4423 O.3      1  UNCH -0.5120
   7 C7       2.7050     2.4314     1.6516 C.3      1  UNCH  0.1800
   8 C8       2.3345    -2.7182     0.4730 C.2      1  UNCH  0.0530
   9 C9       0.9911    -3.1086     0.3525 C.2      1  UNCH -0.1500
  10 C10      0.6519    -4.3590    -0.1731 C.2      1  UNCH -0.1500
  11 C11      1.6508    -5.2382    -0.5834 C.2      1  UNCH -0.1500
  12 C12      2.9885    -4.8700    -0.4661 C.2      1  UNCH -0.1500
  13 C13      3.3269    -3.6199     0.0597 C.2      1  UNCH -0.1500
  14 H6       5.1429    -1.4079     3.0258 H        1  UNCH  0.4500
  15 H72      2.8285     2.9004     0.6703 H        1  UNCH  0.0000
  16 H9       0.1904    -2.4487     0.6780 H        1  UNCH  0.1500
  17 H11      1.3874    -6.2108    -0.9906 H        1  UNCH  0.1500
  18 H13      4.3789    -3.3538     0.1415 H        1  UNCH  0.1500
  19 H71      3.4427     2.8714     2.3303 H        1  UNCH  0.0000
  20 H73      1.7086     2.6728     2.0352 H        1  UNCH  0.0000
  21 H10     -0.3931    -4.6457    -0.2575 H        1  UNCH  0.1500
  22 H12      3.7719    -5.5542    -0.7813 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    5 2 
   3    1    8 1 
   4    2    3 1 
   5    3    4 2 
   6    3    7 1 
   7    4    5 1 
   8    5    6 1 
   9    6   14 1 
  10    7   15 1 
  11    7   19 1 
  12    7   20 1 
  13    8    9 2 
  14    8   13 1 
  15    9   10 1 
  16    9   16 1 
  17   10   11 2 
  18   10   21 1 
  19   11   12 1 
  20   11   17 1 
  21   12   13 2 
  22   12   22 1 
  23   13   18 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-METHYL-5-PHENYL-THIAZOLIN-4-ONE
@MOLECULE
GAWWOQ
   31    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       3.4941     0.9322    -0.0010 P        1  UNCH  1.5103
   2 O1       2.1593     1.7625     0.3231 O.3      1  UNCH -0.4212
   3 O2       3.6008     0.5127    -1.4354 O.3      1  UNCH -0.7000
   4 O3       4.6122     2.0571     0.3421 O.3      1  UNCH -0.5512
   5 N1       3.7330    -0.2090     1.1577 N.3      1  UNCH -0.8079
   6 O4       0.6507     0.1564    -0.2596 O.2      1  UNCH -0.5700
   7 C1       3.8911     0.2545     2.5298 C.3      1  UNCH  0.2700
   8 C2       4.9942     1.3096     2.6096 C.3      1  UNCH  0.0000
   9 C3       4.7134     2.4864     1.6876 C.3      1  UNCH  0.2800
  10 C4       0.9289     1.2860     0.1022 C.2      1  UNCH  0.6338
  11 C5      -0.0918     2.3231     0.4083 C.2      1  UNCH  0.0862
  12 C6      -1.4411     1.9434     0.4039 C.2      1  UNCH -0.1500
  13 C7      -2.4371     2.8796     0.6879 C.2      1  UNCH -0.1500
  14 C8      -2.0918     4.1994     0.9746 C.2      1  UNCH -0.1500
  15 C9      -0.7522     4.5871     0.9757 C.2      1  UNCH -0.1500
  16 C10      0.2480     3.6537     0.6926 C.2      1  UNCH -0.1500
  17 C11      2.9249    -1.4174     1.1012 C.3      1  UNCH  0.2700
  18 H11      2.9481     0.6725     2.9024 H        1  UNCH  0.0000
  19 H12      4.1690    -0.5750     3.1912 H        1  UNCH  0.0000
  20 H21      5.9492     0.8482     2.3278 H        1  UNCH  0.0000
  21 H22      5.0912     1.6635     3.6419 H        1  UNCH  0.0000
  22 H31      5.5329     3.2093     1.7482 H        1  UNCH  0.0000
  23 H32      3.7936     3.0064     1.9758 H        1  UNCH  0.0000
  24 H111     2.8467    -1.7820     0.0718 H        1  UNCH  0.0000
  25 H112     1.9148    -1.2493     1.4864 H        1  UNCH  0.0000
  26 H113     3.3853    -2.2219     1.6850 H        1  UNCH  0.0000
  27 H6      -1.7228     0.9166     0.1765 H        1  UNCH  0.1500
  28 H7      -3.4823     2.5791     0.6813 H        1  UNCH  0.1500
  29 H8      -2.8689     4.9285     1.1920 H        1  UNCH  0.1500
  30 H9      -0.4873     5.6195     1.1918 H        1  UNCH  0.1500
  31 H10      1.2836     3.9838     0.6884 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2   10 1 
   6    4    9 1 
   7    5    7 1 
   8    5   17 1 
   9    6   10 2 
  10    7    8 1 
  11    7   18 1 
  12    7   19 1 
  13    8    9 1 
  14    8   20 1 
  15    8   21 1 
  16    9   22 1 
  17    9   23 1 
  18   10   11 1 
  19   11   12 2 
  20   11   16 1 
  21   12   13 1 
  22   12   27 1 
  23   13   14 2 
  24   13   28 1 
  25   14   15 1 
  26   14   29 1 
  27   15   16 2 
  28   15   30 1 
  29   16   31 1 
  30   17   24 1 
  31   17   25 1 
  32   17   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-BENZOYLOXY-N-METHYL-2-OXO-1,3,2-OXAZAPHOSPHORINANE
@MOLECULE
GEHBOK
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.4246     2.5895     1.2387 C.3      1  GEHB  0.0280
   2 C2       2.5336     3.1825     2.6748 C.3      1  GEHB  0.0000
   3 C3       1.5094     2.0980     3.1176 C.3      1  GEHB  0.4010
   4 C4       0.9895     2.1204     1.6526 C.3      1  GEHB  0.0000
   5 C5       3.4296     1.4976     0.9960 C.2      1  GEHB  0.8710
   6 O6       3.0015     0.3025     1.1867 O.2      1  GEHB -0.9000
   7 O7       4.6538     1.7854     0.8749 O.3      1  GEHB -0.9000
   8 N8       2.1438     0.7784     3.4702 N.3      1  GEHB -0.8220
   9 C9       0.4845     2.4683     4.1933 C.2      1  GEHB  0.8710
  10 O10      0.0050     3.6365     4.2219 O.2      1  GEHB -0.9000
  11 O11      0.2238     1.5068     4.9916 O.3      1  GEHB -0.9000
  12 S12      2.5777     3.6584    -0.1509 S.3      1  GEHB  1.2100
  13 O13      3.6155     4.6564     0.0647 O.3      1  GEHB -0.6500
  14 O14      2.5482     2.9095    -1.3991 O.3      1  GEHB -0.6500
  15 C15      1.0750     4.6564    -0.2346 C.2      1  GEHB -0.0090
  16 C16      0.9670     5.8031     0.5568 C.2      1  GEHB -0.1500
  17 C17     -0.1969     6.5688     0.4960 C.2      1  GEHB -0.1500
  18 C18     -1.2343     6.1993    -0.3623 C.2      1  GEHB -0.1500
  19 C19     -1.1110     5.0660    -1.1681 C.2      1  GEHB -0.1500
  20 C20      0.0474     4.2913    -1.1107 C.2      1  GEHB -0.1500
  21 H21      2.1775     4.2139     2.7715 H        1  GEHB  0.0000
  22 H22      3.5192     3.1275     3.1488 H        1  GEHB  0.0000
  23 H23      0.6402     1.1677     1.2418 H        1  GEHB  0.0000
  24 H24      0.1846     2.8468     1.4966 H        1  GEHB  0.0000
  25 H25      2.9875     0.8922     4.0298 H        1  GEHB  0.4500
  26 H26      1.4461     0.2828     4.0562 H        1  GEHB  0.4500
  27 H27      2.3963     0.2169     2.6184 H        1  GEHB  0.4500
  28 H28      1.7739     6.1009     1.2219 H        1  GEHB  0.1500
  29 H29     -0.2966     7.4506     1.1238 H        1  GEHB  0.1500
  30 H30     -2.1413     6.7967    -0.4013 H        1  GEHB  0.1500
  31 H31     -1.9186     4.7847    -1.8386 H        1  GEHB  0.1500
  32 H32      0.1396     3.4111    -1.7424 H        1  GEHB  0.1500
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    5 1 
   4    1   12 1 
   5    2    3 1 
   6    2   21 1 
   7    2   22 1 
   8    3    4 1 
   9    3    8 1 
  10    3    9 1 
  11    4   23 1 
  12    4   24 1 
  13    5    6 2 
  14    5    7 1 
  15    8   25 1 
  16    8   26 1 
  17    8   27 1 
  18    9   10 2 
  19    9   11 1 
  20   12   13 1 
  21   12   14 1 
  22   12   15 1 
  23   15   16 2 
  24   15   20 1 
  25   16   17 1 
  26   16   28 1 
  27   17   18 2 
  28   17   29 1 
  29   18   19 1 
  30   18   30 1 
  31   19   20 2 
  32   19   31 1 
  33   20   32 1 
@SUBSTRUCTURE
   1  GEHB    1
@COMMENT
COMMENT TRANS-2,4-METHANOGLUTAMIC ACID-2-PHENYLSULFONE DIHYDRATE (T
@MOLECULE
GEHPUE
   21    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.1431     7.1405    11.9129 S.3      1  UNCH  0.0080
   2 S2       0.8998     8.7309    11.5236 S.3      1  UNCH  0.0000
   3 S3       1.3702     9.3603     9.6247 S.3      1  UNCH  0.0080
   4 O1       1.5079     5.8019     9.2175 O.2      1  UNCH -0.5700
   5 O2      -0.1086     3.4487    11.1995 O.2      1  UNCH -0.5700
   6 O3      -1.1420     9.6581     7.8674 O.2      1  UNCH -0.5700
   7 O4      -0.8202     6.2197     7.4187 O.2      1  UNCH -0.5700
   8 N1       1.2249     5.7768    11.5338 N.3      1  UNCH -0.4380
   9 N2      -0.4180     3.8337     8.9620 N.3      1  UNCH -0.8000
  10 N3       0.5782     8.2646     8.6186 N.3      1  UNCH -0.4380
  11 N4      -2.1366     7.6931     6.2711 N.3      1  UNCH -0.8000
  12 C1       1.0573     5.3183    10.2481 C.2      1  UNCH  0.6300
  13 C2       0.1318     4.0891    10.1866 C.2      1  UNCH  0.6300
  14 C3      -0.5725     8.5762     7.9376 C.2      1  UNCH  0.6300
  15 C4      -1.1746     7.3667     7.1879 C.2      1  UNCH  0.6300
  16 H1       0.8058     5.2285    12.2810 H        1  UNCH  0.3700
  17 H2      -0.3531     4.5411     8.2263 H        1  UNCH  0.3700
  18 H3      -1.1459     3.1383     8.8889 H        1  UNCH  0.3700
  19 H4       0.9305     7.3045     8.5769 H        1  UNCH  0.3700
  20 H5      -2.4514     8.6563     6.2046 H        1  UNCH  0.3700
  21 H6      -2.6404     6.9656     5.7856 H        1  UNCH  0.3700
@BOND
   1    1    2 1 
   2    1    8 1 
   3    2    3 1 
   4    3   10 1 
   5    4   12 2 
   6    5   13 2 
   7    6   14 2 
   8    7   15 2 
   9    8   12 am
  10    8   16 1 
  11    9   13 am
  12    9   17 1 
  13    9   18 1 
  14   10   14 am
  15   10   19 1 
  16   11   15 am
  17   11   20 1 
  18   11   21 1 
  19   12   13 1 
  20   14   15 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT BIS(OXAMIDO)TRISULFANE
@MOLECULE
GEHXEW
   38    40    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      3.4972     0.4406     9.0499 CL       1  UNCH -0.0400
   2 N3       3.0146    -0.4659    10.4345 N.3      1  UNCH -0.3791
   3 C4       3.1891     0.0941    11.6733 C.2      1  UNCH  0.6500
   4 O1       4.2681     0.8941    11.8399 O.3      1  UNCH -0.4300
   5 N1       2.3389    -0.1686    12.6280 N.2      1  UNCH -0.6960
   6 C7       1.3751    -1.1176    11.9656 C.3      1  UNCH  0.6151
   7 C8       4.4139     1.5038    13.1303 C.3      1  UNCH  0.2800
   8 C9       5.6511     2.3798    13.0999 C.3      1  UNCH  0.0000
   9 C1       1.6591    -0.9921    10.4013 C.3      1  UNCH  0.6151
  10 N2       0.5864    -0.0791     9.8685 N.2      1  UNCH -0.6960
  11 N4      -0.0324    -0.7528    11.9944 N.3      1  UNCH -0.3791
  12 CL2     -0.6059    -0.1083    13.4869 CL       1  UNCH -0.0400
  13 O4      -1.4467     0.6335    10.7802 O.3      1  UNCH -0.4300
  14 C15     -1.6727     1.3944     9.5851 C.3      1  UNCH  0.2800
  15 C16     -3.0029     2.1082     9.7262 C.3      1  UNCH  0.0000
  16 C10     -0.2808    -0.0512    10.8434 C.2      1  UNCH  0.6500
  17 C11      1.6148    -2.5042    12.5856 C.3      1  UNCH  0.0000
  18 C12      1.2866    -3.6664    11.6617 C.3      1  UNCH  0.0000
  19 C13      2.0453    -3.5308    10.3511 C.3      1  UNCH  0.0000
  20 C14      1.5770    -2.2982     9.5938 C.3      1  UNCH  0.0000
  21 H81      3.5332     2.1165    13.3526 H        1  UNCH  0.0000
  22 H82      4.5302     0.7271    13.8942 H        1  UNCH  0.0000
  23 H91      5.5604     3.1479    12.3247 H        1  UNCH  0.0000
  24 H92      6.5383     1.7857    12.8570 H        1  UNCH  0.0000
  25 H93      5.8068     2.8689    14.0655 H        1  UNCH  0.0000
  26 H111     1.0492    -2.6126    13.5193 H        1  UNCH  0.0000
  27 H112     2.6717    -2.5999    12.8715 H        1  UNCH  0.0000
  28 H121     1.5655    -4.6072    12.1500 H        1  UNCH  0.0000
  29 H122     0.2070    -3.7101    11.4756 H        1  UNCH  0.0000
  30 H131     3.1242    -3.4741    10.5381 H        1  UNCH  0.0000
  31 H132     1.8736    -4.4211     9.7353 H        1  UNCH  0.0000
  32 H141     0.5361    -2.4756     9.2890 H        1  UNCH  0.0000
  33 H142     2.1438    -2.2103     8.6588 H        1  UNCH  0.0000
  34 H151    -1.7042     0.7223     8.7204 H        1  UNCH  0.0000
  35 H152    -0.8709     2.1300     9.4567 H        1  UNCH  0.0000
  36 H161    -3.2222     2.7045     8.8362 H        1  UNCH  0.0000
  37 H162    -3.8131     1.3873     9.8776 H        1  UNCH  0.0000
  38 H163    -2.9957     2.7672    10.6008 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    2    3 am
   3    2    9 1 
   4    3    4 1 
   5    3    5 2 
   6    4    7 1 
   7    5    6 1 
   8    6    9 1 
   9    6   11 1 
  10    6   17 1 
  11    7    8 1 
  12    7   21 1 
  13    7   22 1 
  14    8   23 1 
  15    8   24 1 
  16    8   25 1 
  17    9   10 1 
  18    9   20 1 
  19   10   16 2 
  20   11   12 1 
  21   11   16 am
  22   13   14 1 
  23   13   16 1 
  24   14   15 1 
  25   14   34 1 
  26   14   35 1 
  27   15   36 1 
  28   15   37 1 
  29   15   38 1 
  30   17   18 1 
  31   17   26 1 
  32   17   27 1 
  33   18   19 1 
  34   18   28 1 
  35   18   29 1 
  36   19   20 1 
  37   19   30 1 
  38   19   31 1 
  39   20   32 1 
  40   20   33 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,5-DIETHOXY-3A,6A-TETRAMETHYLENE-1,4-DICHLORO-1,4-DIHYDRO-
@MOLECULE
GEJYOJ
   16    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       0.1495     2.3642     2.6035 P        1  GEJY -0.5024
   2 F1       1.4214     0.6938     0.9870 F        1  GEJY -0.2220
   3 F2      -0.9812     0.5650     4.2519 F        1  GEJY -0.3400
   4 F3      -0.8016    -0.1496     2.2161 F        1  GEJY -0.3400
   5 F4       0.9500    -0.0667     3.5050 F        1  GEJY -0.3400
   6 N1       1.7427     2.8626     0.4089 N.3      1  GEJY -0.7882
   7 C1      -0.1747     0.6165     3.1517 C.3      1  GEJY  1.2750
   8 C2       1.1456     1.9706     1.2803 C.2      1  GEJY  0.5194
   9 C3       1.8127     4.2964     0.6744 C.3      1  GEJY  0.3691
  10 C4       2.7178     2.3607    -0.5549 C.3      1  GEJY  0.3691
  11 H31      0.8190     4.7132     0.8677 H        1  GEJY  0.0000
  12 H32      2.2168     4.8444    -0.1839 H        1  GEJY  0.0000
  13 H33      2.4609     4.4954     1.5343 H        1  GEJY  0.0000
  14 H41      2.8971     3.0842    -1.3573 H        1  GEJY  0.0000
  15 H42      3.6698     2.1525    -0.0560 H        1  GEJY  0.0000
  16 H43      2.3622     1.4411    -1.0319 H        1  GEJY  0.0000
@BOND
   1    1    8 2 
   2    1    7 1 
   3    2    8 1 
   4    3    7 1 
   5    4    7 1 
   6    5    7 1 
   7    6   10 1 
   8    6    9 1 
   9    6    8 1 
  10    9   13 1 
  11    9   12 1 
  12    9   11 1 
  13   10   16 1 
  14   10   15 1 
  15   10   14 1 
@SUBSTRUCTURE
   1  GEJY    1
@COMMENT
COMMENT (Z)-1-DIMETHYLAMINO-1,3,3,3-TETRAFLUORO-2-PHOSPHA-1-PROPENE
@MOLECULE
GEKXEZ
   18    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.3964     2.3499     1.3617 C.3      1  GEKX  0.2700
   2 C2      -1.6992     1.5594     1.1518 C.3      1  GEKX  0.0000
   3 C3       0.7815     1.6301     0.6828 C.3      1  GEKX  0.0000
   4 C4      -0.5617     3.7351     0.7062 C.3      1  GEKX  0.0000
   5 N1      -0.1286     2.6054     2.7954 N.3      1  GEKX -0.6300
   6 N2      -0.0519     1.4139     3.6001 N.3      1  GEKX -0.7200
   7 H1       0.7199     3.1736     2.8929 H        1  GEKX  0.3600
   8 H2       0.5582     0.6932     3.2106 H        1  GEKX  0.3600
   9 H3      -0.9725     0.9874     3.7308 H        1  GEKX  0.3600
  10 H21     -1.9465     1.4892     0.0861 H        1  GEKX  0.0000
  11 H22     -1.6227     0.5349     1.5325 H        1  GEKX  0.0000
  12 H23     -2.5445     2.0441     1.6542 H        1  GEKX  0.0000
  13 H31      1.7232     2.1683     0.8418 H        1  GEKX  0.0000
  14 H32      0.6234     1.5583    -0.3997 H        1  GEKX  0.0000
  15 H33      0.9103     0.6092     1.0578 H        1  GEKX  0.0000
  16 H41     -0.7714     3.6423    -0.3659 H        1  GEKX  0.0000
  17 H42     -1.3907     4.2944     1.1563 H        1  GEKX  0.0000
  18 H43      0.3461     4.3412     0.8112 H        1  GEKX  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2   10 1 
   6    2   11 1 
   7    2   12 1 
   8    3   13 1 
   9    3   14 1 
  10    3   15 1 
  11    4   16 1 
  12    4   17 1 
  13    4   18 1 
  14    5    6 1 
  15    5    7 1 
  16    6    8 1 
  17    6    9 1 
@SUBSTRUCTURE
   1  GEKX    1
@COMMENT
COMMENT T-BUTYLHYDRAZINE HYDROCHLORIDE
@MOLECULE
GEMCEG
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.3764     1.3766     5.5410 C.3      1  UNCH  0.0100
   2 C2       2.8030     1.3620     4.9641 C.3      1  UNCH  0.0100
   3 C3       1.8446     0.2234     4.6754 C.3      1  UNCH -0.2000
   4 C4       1.1942     1.1154     6.9526 C.1      1  UNCH  0.4521
   5 C5       0.3395     2.3124     4.9720 C.3      1  UNCH  0.0950
   6 C6       3.1692     2.2836     3.8278 C.3      1  UNCH  0.0950
   7 C7       3.9104     1.0877     5.8542 C.1      1  UNCH  0.4521
   8 N1       1.0249     0.9071     8.0802 N.1      1  UNCH -0.5571
   9 N2       4.8122     0.8685     6.5488 N.1      1  UNCH -0.5571
  10 H1       2.0247    -0.7406     5.1452 H        1  UNCH  0.1000
  11 H2       1.4386     0.1260     3.6737 H        1  UNCH  0.1000
  12 H3       0.5173     3.3352     5.3215 H        1  UNCH  0.0000
  13 H4       0.3369     2.3237     3.8776 H        1  UNCH  0.0000
  14 H5      -0.6669     2.0136     5.2873 H        1  UNCH  0.0000
  15 H6       4.1065     1.9649     3.3571 H        1  UNCH  0.0000
  16 H7       2.4107     2.3026     3.0391 H        1  UNCH  0.0000
  17 H8       3.3022     3.3068     4.1954 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    3 1 
   6    2    6 1 
   7    2    7 1 
   8    3   10 1 
   9    3   11 1 
  10    4    8 3 
  11    5   12 1 
  12    5   13 1 
  13    5   14 1 
  14    6   15 1 
  15    6   16 1 
  16    6   17 1 
  17    7    9 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT CIS-1,2-DICYANO-1,2-DIMETHYLCYCLOPROPANE
@MOLECULE
GEMCOQ
   19    19    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       3.9926     5.0093     1.0665 C.3      1  UNCH  0.2530
   2 C2       5.1885     5.8313     0.6164 C.3      1  UNCH  0.2530
   3 C3       4.9484     4.4664     0.0299 C.3      1  UNCH -0.2000
   4 C4       3.9635     4.3592     2.3520 C.1      1  UNCH  0.4521
   5 C5       2.0338     6.4141     1.2009 C.3      1  UNCH  0.2800
   6 C6       5.8779     7.2177    -1.2421 C.3      1  UNCH  0.2800
   7 C7       6.2794     6.0423     1.5329 C.1      1  UNCH  0.4521
   8 N1       3.9418     3.8372     3.3880 N.1      1  UNCH -0.5571
   9 N2       7.1745     6.2081     2.2520 N.1      1  UNCH -0.5571
  10 O1       2.6847     5.3435     0.5229 O.3      1  UNCH -0.4280
  11 O2       4.8907     6.9644    -0.2474 O.3      1  UNCH -0.4280
  12 H1       4.5877     4.3988    -0.9900 H        1  UNCH  0.1000
  13 H2       5.6138     3.6564     0.3085 H        1  UNCH  0.1000
  14 H3       2.6908     7.2842     1.2868 H        1  UNCH  0.0000
  15 H4       1.7088     6.0906     2.1939 H        1  UNCH  0.0000
  16 H5       1.1511     6.6986     0.6221 H        1  UNCH  0.0000
  17 H6       5.5084     8.0131    -1.8949 H        1  UNCH  0.0000
  18 H7       6.0570     6.3248    -1.8480 H        1  UNCH  0.0000
  19 H8       6.8104     7.5534    -0.7797 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1   10 1 
   5    2    3 1 
   6    2    7 1 
   7    2   11 1 
   8    3   12 1 
   9    3   13 1 
  10    4    8 3 
  11    5   10 1 
  12    5   14 1 
  13    5   15 1 
  14    5   16 1 
  15    6   11 1 
  16    6   17 1 
  17    6   18 1 
  18    6   19 1 
  19    7    9 3 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT CIS-1,2-DICYANO-1,2-DIMETHOXYCYCLOPROPANE
@MOLECULE
GEMDAD
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.9196     2.6325     4.1977 C.3      1  UNCH  0.2630
   2 C2       4.2322     2.8852     4.9970 C.3      1  UNCH  0.2630
   3 C3       4.2752     2.4818     3.5364 C.3      1  UNCH -0.2000
   4 C4       2.2098     1.3873     4.4716 C.1      1  UNCH  0.4521
   5 N1       1.6090     0.4129     4.6679 N.1      1  UNCH -0.5571
   6 N2       2.0903     3.8144     3.7491 N.3      1  UNCH -0.6980
   7 C5       1.4277     3.5883     2.4626 C.3      1  UNCH  0.2700
   8 C6       1.1151     4.2362     4.7584 C.3      1  UNCH  0.2700
   9 C7       4.5765     4.2752     5.2776 C.1      1  UNCH  0.4521
  10 N3       4.8809     5.3670     5.5311 N.1      1  UNCH -0.5571
  11 N4       4.7048     1.8446     5.9868 N.3      1  UNCH -0.6980
  12 C8       4.1339     2.0352     7.3230 C.3      1  UNCH  0.2700
  13 C9       6.1646     1.7549     6.0638 C.3      1  UNCH  0.2700
  14 H1       4.5757     3.2241     2.8041 H        1  UNCH  0.1000
  15 H2       4.6210     1.4836     3.2884 H        1  UNCH  0.1000
  16 H3       0.9384     4.5061     2.1180 H        1  UNCH  0.0000
  17 H4       0.6732     2.7957     2.5154 H        1  UNCH  0.0000
  18 H5       2.1589     3.3149     1.6942 H        1  UNCH  0.0000
  19 H6       1.6066     4.4269     5.7184 H        1  UNCH  0.0000
  20 H7       0.3320     3.4871     4.9195 H        1  UNCH  0.0000
  21 H8       0.6363     5.1746     4.4574 H        1  UNCH  0.0000
  22 H9       4.4944     2.9517     7.8031 H        1  UNCH  0.0000
  23 H10      4.3850     1.1871     7.9695 H        1  UNCH  0.0000
  24 H11      3.0408     2.0829     7.2757 H        1  UNCH  0.0000
  25 H12      6.4631     0.9127     6.6980 H        1  UNCH  0.0000
  26 H13      6.5931     1.5689     5.0730 H        1  UNCH  0.0000
  27 H14      6.6181     2.6668     6.4678 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    6 1 
   5    2    3 1 
   6    2    9 1 
   7    2   11 1 
   8    3   14 1 
   9    3   15 1 
  10    4    5 3 
  11    6    7 1 
  12    6    8 1 
  13    7   16 1 
  14    7   17 1 
  15    7   18 1 
  16    8   19 1 
  17    8   20 1 
  18    8   21 1 
  19    9   10 3 
  20   11   12 1 
  21   11   13 1 
  22   12   22 1 
  23   12   23 1 
  24   12   24 1 
  25   13   25 1 
  26   13   26 1 
  27   13   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TRANS-1,2-DICYANO-1,2-BIS(DIMETHYLAMINO)-CYCLOPROPANE
@MOLECULE
GERCUB
   19    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.2101     2.3125     0.4720 S.3      1  GERC  1.4760
   2 C1       0.7905     1.4217     1.9025 C.2      1  GERC  0.7740
   3 C2       1.5319    -0.1902     3.2309 C.2      1  GERC  0.3090
   4 C3       1.4124     0.9910     3.9869 C.2      1  GERC  0.3090
   5 C4       1.7293     1.0460     5.3379 C.2      1  GERC -0.1090
   6 C5       2.1788    -0.1561     5.9063 C.2      1  GERC -0.1500
   7 C6       2.2988    -1.3414     5.1481 C.2      1  GERC -0.1500
   8 C7       1.9755    -1.3851     3.7828 C.2      1  GERC -0.1090
   9 N1       1.1383     0.1257     1.9570 N.3      1  GERC -0.7000
  10 N2       0.9542     1.9501     3.1269 N.2      1  GERC -0.7000
  11 O1      -1.0037     1.5963     0.0831 O.3      1  GERC -0.8167
  12 O2       1.3100     2.1933    -0.4839 O.3      1  GERC -0.8167
  13 O3      -0.0098     3.6627     0.9961 O.3      1  GERC -0.8167
  14 H1       1.6326     1.9618     5.9074 H        1  GERC  0.1500
  15 H2       2.4432    -0.1764     6.9641 H        1  GERC  0.1500
  16 H3       2.6531    -2.2487     5.6387 H        1  GERC  0.1500
  17 H4       2.0631    -2.2872     3.1904 H        1  GERC  0.1500
  18 H5       1.0846    -0.4559     1.1256 H        1  GERC  0.4500
  19 H6       0.7364     2.9346     3.2748 H        1  GERC  0.4500
@BOND
   1    1   13 1 
   2    1   12 1 
   3    1   11 1 
   4    1    2 1 
   5    2   10 2 
   6    2    9 am
   7    3    9 1 
   8    3    8 1 
   9    3    4 2 
  10    4   10 1 
  11    4    5 1 
  12    5   14 1 
  13    5    6 2 
  14    6   15 1 
  15    6    7 1 
  16    7   16 1 
  17    7    8 2 
  18    8   17 1 
  19    9   18 1 
  20   10   19 1 
@SUBSTRUCTURE
   1  GERC    1
@COMMENT
COMMENT 2-BENZIMIDAZOLESULFONIC ACID MONOHYDRATE
@MOLECULE
GESCIQ
   35    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -0.2158     1.2599     2.7015 S.3      1  GESC -0.0800
   2 C1       1.1890     0.5110     3.3165 C.2      1  GESC  0.2240
   3 N1       1.3253    -0.7217     2.8548 N.2      1  GESC -0.1810
   4 C2       0.2924    -1.1452     2.0173 C.2      1  GESC  0.1520
   5 C3       0.3013    -2.5188     1.4511 C.3      1  GESC  0.1810
   6 C4      -0.6541    -0.1519     1.8290 C.2      1  GESC -0.1400
   7 C5      -1.9272    -0.1842     1.0265 C.3      1  GESC  0.1800
   8 C6      -3.1058    -0.7049     1.8500 C.3      1  GESC  0.2800
   9 O1      -2.8541    -2.0461     2.2629 O.3      1  GESC -0.6800
  10 C7       2.4655    -1.5540     3.2764 C.3      1  GESC  0.6575
  11 N2       5.0116    -0.5866     0.6728 N.2      1  GESC -0.6200
  12 C8       5.2659    -1.7952     0.1472 C.2      1  GESC  0.4765
  13 C9       6.2607    -1.8835    -0.9675 C.3      1  GESC  0.1435
  14 N3       4.7158    -2.9373     0.5945 N.2      1  GESC -0.6200
  15 C10      3.8561    -2.8526     1.6133 C.2      1  GESC  0.4100
  16 N4       3.3404    -4.0721     2.0497 N.3      1  GESC -0.9000
  17 C11      3.4904    -1.6547     2.1947 C.2      1  GESC -0.1435
  18 C12      4.1294    -0.5431     1.6825 C.2      1  GESC  0.1600
  19 H1       1.8741     1.0058     3.9945 H        1  GESC  0.1500
  20 H2      -0.6356    -2.7502     0.9364 H        1  GESC  0.0000
  21 H3       0.4268    -3.2708     2.2347 H        1  GESC  0.0000
  22 H4       1.0999    -2.6236     0.7123 H        1  GESC  0.0000
  23 H5      -2.1626     0.8163     0.6445 H        1  GESC  0.0000
  24 H6      -1.7774    -0.8289     0.1520 H        1  GESC  0.0000
  25 H7      -4.0155    -0.6969     1.2411 H        1  GESC  0.0000
  26 H8      -3.2734    -0.0944     2.7432 H        1  GESC  0.0000
  27 H9      -3.6878    -2.3832     2.6425 H        1  GESC  0.4000
  28 H10      6.2508    -0.9671    -1.5654 H        1  GESC  0.0000
  29 H11      6.0264    -2.7252    -1.6262 H        1  GESC  0.0000
  30 H12      7.2638    -2.0258    -0.5555 H        1  GESC  0.0000
  31 H13      3.7225    -4.7750     1.4085 H        1  GESC  0.4000
  32 H14      3.6677    -4.3104     2.9829 H        1  GESC  0.4000
  33 H15      3.9544     0.4592     2.0638 H        1  GESC  0.1500
  34 H16      2.9335    -1.1120     4.1661 H        1  GESC  0.0000
  35 H17      2.0805    -2.5250     3.6041 H        1  GESC  0.0000
@BOND
   1    1    6 1 
   2    1    2 1 
   3    2   19 1 
   4    2    3 2 
   5    3   10 1 
   6    3    4 1 
   7    4    6 2 
   8    4    5 1 
   9    5   22 1 
  10    5   21 1 
  11    5   20 1 
  12    6    7 1 
  13    7   24 1 
  14    7   23 1 
  15    7    8 1 
  16    8   26 1 
  17    8   25 1 
  18    8    9 1 
  19    9   27 1 
  20   10   35 1 
  21   10   34 1 
  22   10   17 1 
  23   11   18 1 
  24   11   12 2 
  25   12   14 am
  26   12   13 1 
  27   13   30 1 
  28   13   29 1 
  29   13   28 1 
  30   14   15 2 
  31   15   17 1 
  32   15   16 am
  33   16   32 1 
  34   16   31 1 
  35   17   18 2 
  36   18   33 1 
@SUBSTRUCTURE
   1  GESC    1
@COMMENT
COMMENT THIAMINE PICRATE (METABOLIC CATALYZING ACTIVITY)
@MOLECULE
GESNIB
   13    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       1.8342     0.0964     6.3504 C.2      1  UNCH -0.0320
   2 C2       2.9161     0.8771     6.4815 C.2      1  UNCH -0.1500
   3 C3       2.8722     1.7396     7.5848 C.2      1  UNCH -0.1500
   4 C4       1.7536     1.7516     8.4650 C.2      1  UNCH -0.1500
   5 C5       0.6596     0.9012     8.2571 C.2      1  UNCH -0.1500
   6 C6       0.7763     0.1077     7.1829 C.2      1  UNCH -0.0320
   7 C7       0.7462    -0.8098     6.0686 C.3      1  UNCH -0.1360
   8 H2       3.7540     0.8500     5.7996 H        1  UNCH  0.1500
   9 H3       3.7051     2.4131     7.7755 H        1  UNCH  0.1500
  10 H4       1.7520     2.4340     9.3123 H        1  UNCH  0.1500
  11 H5      -0.2005     0.8922     8.9113 H        1  UNCH  0.1500
  12 H71      0.0884    -0.6116     5.2299 H        1  UNCH  0.1000
  13 H7       0.8746    -1.8716     6.2462 H        1  UNCH  0.1000
@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    7 1 
  13    7   12 1 
  14    7   13 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1H-CYCLOPROPABENZENE (AT 120 DEG.K)
@MOLECULE
GESSUS
   26    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.7074     3.5913     3.6406 S.3      1  UNCH  1.4470
   2 O1       2.2676     2.2450     3.3387 O.3      1  UNCH -0.6500
   3 O2       4.0445     4.0317     3.3009 O.3      1  UNCH -0.6500
   4 N1       1.5961     4.6820     2.9512 N.3      1  UNCH -0.8494
   5 C1       2.4906     3.8440     5.3907 C.2      1  UNCH -0.0090
   6 C2       1.5745     3.0583     6.0947 C.2      1  UNCH -0.1500
   7 C3       1.4240     3.2422     7.4702 C.2      1  UNCH -0.1500
   8 C4       2.1877     4.2036     8.1463 C.2      1  UNCH -0.1435
   9 C5       3.1302     4.9579     7.4338 C.2      1  UNCH -0.1500
  10 C6       3.2859     4.7791     6.0583 C.2      1  UNCH -0.1500
  11 C7       2.0514     4.3707     9.6318 C.3      1  UNCH  0.1435
  12 C8       0.1666     4.3732     3.1241 C.3      1  UNCH  0.3557
  13 C9       1.9003     6.1164     3.0872 C.3      1  UNCH  0.3557
  14 H2       0.9851     2.2992     5.5851 H        1  UNCH  0.1500
  15 H3       0.7133     2.6238     8.0152 H        1  UNCH  0.1500
  16 H5       3.7560     5.6832     7.9504 H        1  UNCH  0.1500
  17 H6       4.0306     5.3614     5.5202 H        1  UNCH  0.1500
  18 H71      2.7407     3.6961    10.1489 H        1  UNCH  0.0000
  19 H72      2.2724     5.4008     9.9305 H        1  UNCH  0.0000
  20 H73      1.0291     4.1508     9.9570 H        1  UNCH  0.0000
  21 H81     -0.0382     3.3173     2.9280 H        1  UNCH  0.0000
  22 H82     -0.1735     4.6307     4.1310 H        1  UNCH  0.0000
  23 H83     -0.4227     4.9488     2.4026 H        1  UNCH  0.0000
  24 H91      1.6622     6.4765     4.0919 H        1  UNCH  0.0000
  25 H92      2.9506     6.3226     2.8644 H        1  UNCH  0.0000
  26 H93      1.3062     6.6872     2.3658 H        1  UNCH  0.0000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    4   12 1 
   6    4   13 1 
   7    5    6 2 
   8    5   10 1 
   9    6    7 1 
  10    6   14 1 
  11    7    8 2 
  12    7   15 1 
  13    8    9 1 
  14    8   11 1 
  15    9   10 2 
  16    9   16 1 
  17   10   17 1 
  18   11   18 1 
  19   11   19 1 
  20   11   20 1 
  21   12   21 1 
  22   12   22 1 
  23   12   23 1 
  24   13   24 1 
  25   13   25 1 
  26   13   26 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT N,N-DIMETHYLTOLUENE-P-SULFONAMIDE
@MOLECULE
GETFIU
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0456     4.1189    12.8475 C.2      1  GETF  0.5556
   2 C2      -0.7647     4.7645    11.7089 C.2      1  GETF -0.0010
   3 C3      -2.0793     5.4088    11.8733 C.2      1  GETF -0.1356
   4 C4      -2.6378     5.3480    13.0957 C.2      1  GETF  0.2044
   5 C5      -2.0127     4.6737    14.2239 C.2      1  GETF -0.1500
   6 C6      -0.8099     4.0909    14.0991 C.2      1  GETF  0.2188
   7 N1      -0.1670     4.7381    10.5377 N.1      1  GETF  0.3566
   8 N2       0.3154     4.7348     9.5050 N.2      1  GETF -0.3700
   9 N3      -3.9548     5.9883    13.2594 N.2      1  GETF  0.8356
  10 N4      -0.2534     3.4346    15.2430 N.2      1  GETF  0.8356
  11 O1       1.0903     3.7145    12.6923 O.2      1  GETF -0.5700
  12 O2      -4.4278     6.6092    12.2992 O.3      1  GETF -0.5200
  13 O3      -4.5057     5.8597    14.3594 O.2      1  GETF -0.5200
  14 O4      -0.1602     4.1018    16.2813 O.3      1  GETF -0.5200
  15 O5       0.0346     2.2398    15.1209 O.2      1  GETF -0.5200
  16 H1      -2.5299     5.8935    11.0111 H        1  GETF  0.1500
  17 H2      -2.5505     4.6458    15.1712 H        1  GETF  0.1500
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1   11 2 
   4    2    3 1 
   5    2    7 2 
   6    3    4 2 
   7    3   16 1 
   8    4    5 1 
   9    4    9 1 
  10    5    6 2 
  11    5   17 1 
  12    6   10 1 
  13    7    8 2 
  14    9   12 1 
  15    9   13 2 
  16   10   14 1 
  17   10   15 2 
@SUBSTRUCTURE
   1  GETF    1
@COMMENT
COMMENT 2-DIAZO-4,6-DINITROPHENOL
@MOLECULE
GETFOA
   17    17    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       3.5243     0.8668     2.5977 C.2      1  GETF -0.1710
   2 C2       3.7762     2.0925     3.2234 C.2      1  GETF  0.1380
   3 C3       3.0211     3.2466     2.9971 C.2      1  GETF -0.1500
   4 C4       1.9537     3.1695     2.0919 C.2      1  GETF  0.1330
   5 C5       1.6288     1.9970     1.4104 C.2      1  GETF  0.1770
   6 C6       2.4234     0.8683     1.6827 C.2      1  GETF  0.1330
   7 N1       4.8541     2.1203     4.1178 N.1      1  GETF  1.3540
   8 N2       5.6615     2.2783     4.8355 N.1      1  GETF -0.4920
   9 N3       1.1909     4.3790     1.8807 N.2      1  GETF  0.9070
  10 N4       2.0934    -0.3646     0.9762 N.2      1  GETF  0.9070
  11 O1       4.2686    -0.1218     2.8770 O.3      1  GETF -0.8290
  12 O2       1.7778     5.3017     1.3036 O.3      1  GETF -0.5200
  13 O3       0.0604     4.4229     2.3755 O.2      1  GETF -0.5200
  14 O4       2.6185    -0.5289    -0.1350 O.3      1  GETF -0.5200
  15 O5       1.2405    -1.0966     1.4994 O.2      1  GETF -0.5200
  16 CL1      0.3314     1.9597     0.2635 CL       1  GETF -0.1770
  17 H1       3.2494     4.1829     3.5036 H        1  GETF  0.1500
@BOND
   1    1   11 1 
   2    1    6 1 
   3    1    2 2 
   4    2    7 1 
   5    2    3 1 
   6    3   17 1 
   7    3    4 2 
   8    4    9 1 
   9    4    5 1 
  10    5   16 1 
  11    5    6 2 
  12    6   10 1 
  13    7    8 3 
  14    9   13 2 
  15    9   12 1 
  16   10   15 2 
  17   10   14 1 
@SUBSTRUCTURE
   1  GETF    1
@COMMENT
COMMENT 2-DIAZO-5-CHLORO-4,6-DINITROPHENOL
@MOLECULE
GETJOE
   30    32    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.3271     0.1831    11.7164 S.3      1  GETJ -0.4960
   2 P1       4.0174     0.1617     9.6333 P        1  GETJ  1.4213
   3 S2       5.0241    -1.2011     8.6536 S.3      1  GETJ -0.6773
   4 S3       4.3422     2.1167     8.8650 S.3      1  GETJ -0.3495
   5 C1       3.3377     3.1322     9.9075 C.2      1  GETJ  0.1015
   6 C2       2.0261     3.4420     9.5350 C.2      1  GETJ -0.1500
   7 C3       1.2570     4.3049    10.3178 C.2      1  GETJ -0.1500
   8 C4       1.8009     4.8755    11.4668 C.2      1  GETJ -0.1500
   9 C5       3.1155     4.5905    11.8302 C.2      1  GETJ -0.1500
  10 C6       3.8853     3.7277    11.0479 C.2      1  GETJ -0.1500
  11 H1       1.5899     3.0308     8.6272 H        1  GETJ  0.1500
  12 H2       0.2340     4.5354    10.0309 H        1  GETJ  0.1500
  13 H3       1.1995     5.5426    12.0798 H        1  GETJ  0.1500
  14 H4       3.5411     5.0436    12.7222 H        1  GETJ  0.1500
  15 H5       4.9179     3.5423    11.3355 H        1  GETJ  0.1500
  16 P1B      2.2544    -0.1617    11.8608 P        1  GETJ  1.4213
  17 S1B      1.9447    -0.1831     9.7776 S.3      1  GETJ -0.4960
  18 S2B      1.2477     1.2011    12.8404 S.3      1  GETJ -0.6773
  19 S3B      1.9296    -2.1167    12.6291 S.3      1  GETJ -0.3495
  20 C1B      2.9341    -3.1322    11.5865 C.2      1  GETJ  0.1015
  21 C2B      4.2457    -3.4420    11.9591 C.2      1  GETJ -0.1500
  22 C6B      2.3865    -3.7277    10.4461 C.2      1  GETJ -0.1500
  23 C3B      5.0148    -4.3049    11.1762 C.2      1  GETJ -0.1500
  24 H1B      4.6819    -3.0308    12.8668 H        1  GETJ  0.1500
  25 C5B      3.1563    -4.5905     9.6638 C.2      1  GETJ -0.1500
  26 H5B      1.3539    -3.5423    10.1585 H        1  GETJ  0.1500
  27 C4B      4.4709    -4.8755    10.0272 C.2      1  GETJ -0.1500
  28 H2B      6.0378    -4.5354    11.4632 H        1  GETJ  0.1500
  29 H4B      2.7307    -5.0436     8.7718 H        1  GETJ  0.1500
  30 H3B      5.0723    -5.5426     9.4143 H        1  GETJ  0.1500
@BOND
   1    1    2 1 
   2    1   16 1 
   3    2    3 1 
   4    2    4 1 
   5    2   17 1 
   6    4    5 1 
   7    5    6 2 
   8    5   10 1 
   9    6    7 1 
  10    6   11 1 
  11    7    8 2 
  12    7   12 1 
  13    8    9 1 
  14    8   13 1 
  15    9   10 2 
  16    9   14 1 
  17   10   15 1 
  18   16   17 1 
  19   16   18 1 
  20   16   19 1 
  21   19   20 1 
  22   20   21 2 
  23   20   22 1 
  24   21   23 1 
  25   21   24 1 
  26   22   25 2 
  27   22   26 1 
  28   23   27 2 
  29   23   28 1 
  30   25   27 1 
  31   25   29 1 
  32   27   30 1 
@SUBSTRUCTURE
   1  GETJ    1
@COMMENT
COMMENT 2,4-BIS(PHENYLTHIO)-1,3-DITHIA-2LAMBDA-5-,4LAMBDA-5--DIPHOS
@MOLECULE
GEWTAD
   21    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0050     0.8715     1.6893 N.3      1  GEWT -0.5691
   2 C1       1.3424     1.4173     1.9756 C.3      1  GEWT  0.4301
   3 C2       1.1494     2.8559     1.5211 C.2      1  GEWT  0.4946
   4 O1       1.9867     3.7455     1.5511 O.2      1  GEWT -0.5700
   5 C3      -0.2254     3.0591     1.0187 C.2      1  GEWT -0.1356
   6 C4      -0.8007     1.8598     1.1582 C.2      1  GEWT -0.0500
   7 C5      -0.3085    -0.4687     1.9523 C.2      1  GEWT  0.1000
   8 C6      -1.5812    -1.0020     1.6837 C.2      1  GEWT -0.1500
   9 C7      -1.8956    -2.3419     1.9463 C.2      1  GEWT -0.1500
  10 C8      -0.9388    -3.1902     2.4884 C.2      1  GEWT -0.1500
  11 C9       0.3292    -2.6968     2.7664 C.2      1  GEWT -0.1500
  12 C10      0.6361    -1.3559     2.5011 C.2      1  GEWT -0.1500
  13 H1       1.5717     1.3999     3.0451 H        1  GEWT  0.0000
  14 H2       2.1175     0.9428     1.3665 H        1  GEWT  0.0000
  15 H3      -0.6207     3.9813     0.6390 H        1  GEWT  0.1500
  16 H4      -1.8248     1.6464     0.8833 H        1  GEWT  0.1500
  17 H5      -2.3670    -0.3850     1.2602 H        1  GEWT  0.1500
  18 H6      -1.1803    -4.2295     2.6929 H        1  GEWT  0.1500
  19 H7       1.0862    -3.3514     3.1908 H        1  GEWT  0.1500
  20 H8       1.6431    -1.0254     2.7385 H        1  GEWT  0.1500
  21 H9      -2.8916    -2.7162     1.7244 H        1  GEWT  0.1500
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 1 
   4    2   14 1 
   5    2   13 1 
   6    2    3 1 
   7    3    5 1 
   8    3    4 2 
   9    5   15 1 
  10    5    6 2 
  11    6   16 1 
  12    7   12 1 
  13    7    8 2 
  14    8   17 1 
  15    8    9 1 
  16    9   21 1 
  17    9   10 2 
  18   10   18 1 
  19   10   11 1 
  20   11   19 1 
  21   11   12 2 
  22   12   20 1 
@SUBSTRUCTURE
   1  GEWT    1
@COMMENT
COMMENT 1-PHENYL-1H-PYRROL-3(2H)-ONE
@MOLECULE
GEXGIZ
   22    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -5.6158     0.8601     2.0445 O.2      1  GEXG -0.5700
   2 O2      -3.6932     1.4738     1.0958 O.3      1  GEXG -0.6500
   3 O3       0.2521     4.4087     2.9853 O.3      1  GEXG -0.6500
   4 O4       1.3199     6.1442     2.0791 O.2      1  GEXG -0.5700
   5 N1      -3.6355     3.8304     2.5457 N.2      1  GEXG -0.7640
   6 N2      -2.0863     5.0450     1.6489 N.3      1  GEXG -0.7640
   7 C1      -2.3789     3.8052     2.0733 C.2      1  GEXG  0.6500
   8 C2      -3.1742     5.8763     1.8562 C.2      1  GEXG  0.2000
   9 C3      -4.1546     5.1079     2.4184 C.2      1  GEXG  0.2000
  10 C4      -4.3357     2.6530     3.1007 C.3      1  GEXG  0.5750
  11 C5      -4.6444     1.5972     2.0494 C.2      1  GEXG  0.6590
  12 C6      -0.7862     5.4352     1.0640 C.3      1  GEXG  0.5750
  13 C7       0.3513     5.4033     2.0741 C.2      1  GEXG  0.6590
  14 H1      -4.0310     0.7488     0.5187 H        1  GEXG  0.5000
  15 H2      -1.7215     2.9425     2.0406 H        1  GEXG  0.1500
  16 H3      -3.1129     6.9138     1.5741 H        1  GEXG  0.1500
  17 H4      -5.1600     5.3093     2.7474 H        1  GEXG  0.1500
  18 H5      -3.7050     2.2098     3.8772 H        1  GEXG  0.0000
  19 H6      -5.2775     2.9876     3.5473 H        1  GEXG  0.0000
  20 H7      -0.5554     4.7477     0.2447 H        1  GEXG  0.0000
  21 H8      -0.8744     6.4521     0.6686 H        1  GEXG  0.0000
  22 H9       1.0614     4.5150     3.5389 H        1  GEXG  0.5000
@BOND
   1    1   11 2 
   2    2   14 1 
   3    2   11 1 
   4    3   22 1 
   5    3   13 1 
   6    4   13 2 
   7    5   10 1 
   8    5    9 1 
   9    5    7 2 
  10    6   12 1 
  11    6    8 1 
  12    6    7 am
  13    7   15 1 
  14    8   16 1 
  15    8    9 2 
  16    9   17 1 
  17   10   19 1 
  18   10   18 1 
  19   10   11 1 
  20   12   21 1 
  21   12   20 1 
  22   12   13 1 
@SUBSTRUCTURE
   1  GEXG    1
@COMMENT
COMMENT 1,3-BIS(CARBOXYMETHYL)IMIDAZOLE
@MOLECULE
GEYWOW
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.9546     4.6445     3.9490 O.3      1  GEYW -0.7500
   2 O2       0.6576     0.2302     5.9997 O.3      1  GEYW -0.7500
   3 O3       2.2595     1.7015     1.4082 O.2      1  GEYW -0.5700
   4 O4       6.5183     4.0204     1.1500 O.3      1  GEYW -0.6800
   5 N1       2.4126     3.5762     4.4166 N.2      1  GEYW  0.5710
   6 N2       1.2118     1.2672     5.5015 N.2      1  GEYW  0.5710
   7 N3       3.7454     3.3484     1.9362 N.3      1  GEYW -0.7301
   8 C1       2.2766     2.4161     3.6535 C.2      1  GEYW  0.1757
   9 C2       1.6962     1.2504     4.1973 C.2      1  GEYW -0.0540
  10 C3       1.3315     2.4336     6.2867 C.2      1  GEYW  0.0895
  11 C4       1.9374     3.5871     5.7467 C.2      1  GEYW  0.0895
  12 C5       2.0496     4.7408     6.5581 C.2      1  GEYW -0.1500
  13 C6       1.5743     4.7554     7.8695 C.2      1  GEYW -0.1500
  14 C7       0.9761     3.6195     8.3997 C.2      1  GEYW -0.1500
  15 C8       0.8555     2.4709     7.6177 C.2      1  GEYW -0.1500
  16 C9       2.7502     2.4538     2.2427 C.2      1  GEYW  0.5438
  17 C10      4.2097     3.5395     0.5745 C.3      1  GEYW  0.3001
  18 C11      5.3646     4.5359     0.4908 C.3      1  GEYW  0.2800
  19 C12      1.5598    -0.0357     3.4334 C.3      1  GEYW  0.1435
  20 H1       7.2036     4.7083     1.1034 H        1  GEYW  0.4000
  21 H2       3.8726     4.1175     2.6041 H        1  GEYW  0.3700
  22 H3       2.5147     5.6415     6.1558 H        1  GEYW  0.1500
  23 H4       1.6716     5.6549     8.4740 H        1  GEYW  0.1500
  24 H5       0.6023     3.6231     9.4215 H        1  GEYW  0.1500
  25 H6       0.3847     1.5849     8.0459 H        1  GEYW  0.1500
  26 H7       4.5154     2.5604     0.1893 H        1  GEYW  0.0000
  27 H8       3.3605     3.8949    -0.0190 H        1  GEYW  0.0000
  28 H9       5.0934     5.4866     0.9615 H        1  GEYW  0.0000
  29 H10      5.6249     4.7193    -0.5562 H        1  GEYW  0.0000
  30 H11      2.5009    -0.2861     2.9327 H        1  GEYW  0.0000
  31 H12      0.7590     0.0505     2.6925 H        1  GEYW  0.0000
  32 H13      1.3278    -0.8937     4.0708 H        1  GEYW  0.0000
@BOND
   1    1    5 1 
   2    2    6 1 
   3    3   16 2 
   4    4   20 1 
   5    4   18 1 
   6    5   11 1 
   7    5    8 2 
   8    6   10 1 
   9    6    9 2 
  10    7   21 1 
  11    7   17 1 
  12    7   16 am
  13    8   16 1 
  14    8    9 1 
  15    9   19 1 
  16   10   15 2 
  17   10   11 1 
  18   11   12 2 
  19   12   22 1 
  20   12   13 1 
  21   13   23 1 
  22   13   14 2 
  23   14   24 1 
  24   14   15 1 
  25   15   25 1 
  26   17   27 1 
  27   17   26 1 
  28   17   18 1 
  29   18   29 1 
  30   18   28 1 
  31   19   32 1 
  32   19   31 1 
  33   19   30 1 
@SUBSTRUCTURE
   1  GEYW    1
@COMMENT
COMMENT 2-(N-(2-HYDROXYETHYL)CARBOXAMIDE)-3-METHYLQUINOXALINE 1,4-D
@MOLECULE
GICTIV01
   20    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       5.6836     1.1208     7.6608 C.2      1  UNCH  0.0365
   2 C2       6.2457     1.6643     5.7006 C.2      1  UNCH  0.6410
   3 N1       5.5852     0.5174     5.5035 N.2      1  UNCH -0.7068
   4 N2       5.2372     0.1918     6.7708 N.3      1  UNCH  0.7256
   5 N3       6.3266     2.0672     7.0158 N.2      1  UNCH -0.5653
   6 N4       6.7807     2.3356     4.5932 N.2      1  UNCH -0.1250
   7 N5       4.4893    -1.0031     7.0579 N.2      1  UNCH  0.8840
   8 O1       4.2522    -1.1560     8.2603 O.3      1  UNCH -0.5200
   9 O2       4.1962    -1.6932     6.0794 O.2      1  UNCH -0.5200
  10 H1       5.5177     1.0597     8.7278 H        1  UNCH  0.1500
  11 N4B      7.3705     3.3884     4.9101 N.2      1  UNCH -0.1250
  12 C2B      7.9055     4.0597     3.8027 C.2      1  UNCH  0.6410
  13 N1B      8.5660     5.2066     3.9998 N.2      1  UNCH -0.7068
  14 N3B      7.8246     3.6568     2.4875 N.2      1  UNCH -0.5653
  15 N2B      8.9140     5.5322     2.7325 N.3      1  UNCH  0.7256
  16 C1B      8.4676     4.6032     1.8425 C.2      1  UNCH  0.0365
  17 N5B      9.6619     6.7271     2.4454 N.2      1  UNCH  0.8840
  18 H1B      8.6335     4.6643     0.7755 H        1  UNCH  0.1500
  19 O1B      9.8990     6.8800     1.2430 O.3      1  UNCH -0.5200
  20 O2B      9.9550     7.4172     3.4239 O.2      1  UNCH -0.5200
@BOND
   1    1    4 am
   2    1    5 2 
   3    1   10 1 
   4    2    3 2 
   5    2    5 am
   6    2    6 am
   7    3    4 1 
   8    4    7 1 
   9    6   11 2 
  10    7    8 1 
  11    7    9 2 
  12   11   12 am
  13   12   13 2 
  14   12   14 am
  15   13   15 1 
  16   14   16 2 
  17   15   16 am
  18   15   17 1 
  19   16   18 1 
  20   17   19 1 
  21   17   20 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,1'-DINITRO-3,3'-AZO-1,2,4-TRIAZOLE (YELLOW POLYMORPH)
@MOLECULE
GIDJUY
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 BR1      1.5232     2.1109    11.3103 BR       1  GIDJ -0.2300
   2 C1       4.6228     4.7176    10.8565 C.3      1  GIDJ  0.1220
   3 C2       4.8024     3.2391    10.4455 C.3      1  GIDJ  0.0000
   4 C3       3.6839     2.7189     9.5188 C.3      1  GIDJ  0.0000
   5 C4       2.2830     3.2579     9.8774 C.3      1  GIDJ  0.4300
   6 C5       2.3502     4.7192    10.3876 C.3      1  GIDJ  0.2800
   7 O1       3.0009     5.5483     9.3939 O.3      1  GIDJ -0.4300
   8 C6       4.3609     5.5318     9.6191 C.2      1  GIDJ  0.6590
   9 O2       5.1828     6.0318     8.8738 O.2      1  GIDJ -0.5700
  10 C7       3.2914     4.8952    11.5664 C.3      1  GIDJ  0.0000
  11 O3       6.5933     4.4969    12.2330 O.2      1  GIDJ -0.5700
  12 C8       5.7712     5.2248    11.6908 C.2      1  GIDJ  0.6590
  13 O4       5.7344     6.5785    11.8209 O.3      1  GIDJ -0.4300
  14 C9       6.8076     7.1263    12.5900 C.3      1  GIDJ  0.2800
  15 C10      1.3734     3.1594     8.7185 C.1      1  GIDJ  0.3571
  16 N1       0.6569     3.0783     7.8087 N.1      1  GIDJ -0.5571
  17 H1       4.8338     2.6131    11.3470 H        1  GIDJ  0.0000
  18 H2       5.7681     3.0979     9.9428 H        1  GIDJ  0.0000
  19 H3       3.9388     3.0311     8.4954 H        1  GIDJ  0.0000
  20 H4       3.7070     1.6218     9.4955 H        1  GIDJ  0.0000
  21 H5       1.3593     5.1342    10.6037 H        1  GIDJ  0.0000
  22 H6       3.1929     5.9106    11.9736 H        1  GIDJ  0.0000
  23 H7       3.1402     4.2005    12.3962 H        1  GIDJ  0.0000
  24 H8       6.7013     8.2145    12.5919 H        1  GIDJ  0.0000
  25 H9       6.7555     6.7701    13.6234 H        1  GIDJ  0.0000
  26 H10      7.7721     6.8727    12.1391 H        1  GIDJ  0.0000
@BOND
   1    1    5 1 
   2    2    3 1 
   3    2    8 1 
   4    2   10 1 
   5    2   12 1 
   6    3    4 1 
   7    3   17 1 
   8    3   18 1 
   9    4    5 1 
  10    4   19 1 
  11    4   20 1 
  12    5    6 1 
  13    5   15 1 
  14    6    7 1 
  15    6   10 1 
  16    6   21 1 
  17    7    8 1 
  18    8    9 2 
  19   10   22 1 
  20   10   23 1 
  21   11   12 2 
  22   12   13 1 
  23   13   14 1 
  24   14   24 1 
  25   14   25 1 
  26   14   26 1 
  27   15   16 3 
@SUBSTRUCTURE
   1  GIDJ    1
@COMMENT
COMMENT METHYL C-4-BROMO-T-4-CYANO-6-OXABICYCLO(3.2.1)OCTAN-7-ONE-R
@MOLECULE
GIDMEL
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       4.8084     2.2134    10.1827 N.2      1  GIDM -0.1790
   2 C1       5.8397     3.0319    10.0028 C.2      1  GIDM  0.7710
   3 N2       6.7237     3.2060    11.0483 N.3      1  GIDM -0.9000
   4 N3       6.0542     3.7178     8.8758 N.2      1  GIDM -0.6200
   5 C2       5.1734     3.5414     7.8784 C.2      1  GIDM  0.4100
   6 N4       5.4054     4.2995     6.7386 N.3      1  GIDM -0.9000
   7 C3       4.0529     2.7015     7.9922 C.2      1  GIDM  0.0000
   8 C4       3.0771     2.5064     6.9867 C.2      1  GIDM -0.1500
   9 C5       1.9838     1.6580     7.1922 C.2      1  GIDM  0.1790
  10 N5       1.0561     1.4456     6.1682 N.2      1  GIDM -0.4969
  11 N6       0.0640     2.1988     6.2530 N.1      1  GIDM  0.6879
  12 N7      -0.8373     2.8903     6.3427 N.2      1  GIDM -0.3700
  13 C6       1.8677     0.9790     8.4085 C.2      1  GIDM -0.1500
  14 C7       2.8133     1.1640     9.4214 C.2      1  GIDM -0.1500
  15 C8       3.9013     2.0224     9.2166 C.2      1  GIDM  0.3610
  16 H1       4.7119     1.7833    11.0938 H        1  GIDM  0.4570
  17 H2       7.1122     2.3641    11.4573 H        1  GIDM  0.4000
  18 H3       7.4631     3.8433    10.7463 H        1  GIDM  0.4000
  19 H4       6.2646     4.8375     6.8356 H        1  GIDM  0.4000
  20 H5       5.3989     3.7750     5.8691 H        1  GIDM  0.4000
  21 H6       3.1610     3.0238     6.0311 H        1  GIDM  0.1500
  22 H7       1.0316     0.2971     8.5644 H        1  GIDM  0.1500
  23 H8       2.6819     0.6247    10.3570 H        1  GIDM  0.1500
@BOND
   1    1   16 1 
   2    1   15 1 
   3    1    2 2 
   4    2    4 am
   5    2    3 am
   6    3   18 1 
   7    3   17 1 
   8    4    5 2 
   9    5    7 1 
  10    5    6 am
  11    6   20 1 
  12    6   19 1 
  13    7   15 2 
  14    7    8 1 
  15    8   21 1 
  16    8    9 2 
  17    9   13 1 
  18    9   10 1 
  19   10   11 2 
  20   11   12 2 
  21   13   22 1 
  22   13   14 2 
  23   14   23 1 
  24   14   15 1 
@SUBSTRUCTURE
   1  GIDM    1
@COMMENT
COMMENT 2,4-DIAMINO-6-AZIDOQUINAZOLINE HYDROCHLORIDE (DIHYDROFOLATE
@MOLECULE
GIDTIW
   37    38    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.9475     8.5654    -0.2556 O.2      1  GIDP -0.5700
   2 O2      -2.4642    12.6508     3.1262 O.2      1  GIDP -0.5700
   3 O3       1.4659    11.7523     3.7081 O.2      1  GIDP -0.5700
   4 O4      -1.4925     3.7326    -1.5638 O.3      1  GIDP -0.6800
   5 O5      -1.5591     7.0099    -3.0823 O.3      1  GIDP -0.5600
   6 O6      -4.3040     5.8929    -2.7154 O.3      1  GIDP -0.6800
   7 N1      -1.1675     8.2676    -1.0880 N.3      1  GIDP -0.4691
   8 N2      -0.6873     9.8499     0.6320 N.2      1  GIDP -0.6610
   9 N3      -2.4386    11.1007     1.4969 N.3      1  GIDP -0.4900
  10 N4      -0.4255    11.8062     2.4553 N.3      1  GIDP -0.4900
  11 N5      -0.0491    13.3529     4.1353 N.3      1  GIDP -0.8000
  12 C1      -0.2390     8.8811    -0.2386 C.2      1  GIDP  0.8410
  13 C2      -1.9405    10.1364     0.6411 C.2      1  GIDP  0.4956
  14 C3      -2.9709     9.5121    -0.1991 C.2      1  GIDP -0.1356
  15 C4      -2.5082     8.5861    -1.0382 C.2      1  GIDP -0.0410
  16 C5      -1.7918    11.8928     2.4259 C.2      1  GIDP  0.6900
  17 C6       0.3885    12.2742     3.4447 C.2      1  GIDP  0.6900
  18 C7      -0.6503     7.2341    -1.9820 C.3      1  GIDP  0.5801
  19 C8      -0.4412     5.8917    -1.2861 C.3      1  GIDP  0.0000
  20 C9      -1.6926     5.1325    -1.6570 C.3      1  GIDP  0.2800
  21 C10     -1.9032     5.6100    -3.0875 C.3      1  GIDP  0.2800
  22 C11     -3.3188     5.4014    -3.6244 C.3      1  GIDP  0.2800
  23 H1      -2.3720     3.3160    -1.5363 H        1  GIDP  0.4000
  24 H2      -5.1590     5.8430    -3.1792 H        1  GIDP  0.4000
  25 H3      -3.4342    11.2727     1.5077 H        1  GIDP  0.3700
  26 H4      -0.0334    11.0087     1.9624 H        1  GIDP  0.3700
  27 H5       0.4825    13.5853     4.9624 H        1  GIDP  0.3700
  28 H6      -1.0530    13.5043     4.1777 H        1  GIDP  0.3700
  29 H7      -4.0141     9.7850    -0.1419 H        1  GIDP  0.1500
  30 H8      -3.1806     8.0619    -1.7103 H        1  GIDP  0.1500
  31 H9       0.2958     7.5888    -2.4078 H        1  GIDP  0.0000
  32 H10     -0.2888     5.9578    -0.2043 H        1  GIDP  0.0000
  33 H11      0.4393     5.3836    -1.7004 H        1  GIDP  0.0000
  34 H12     -2.5079     5.4274    -0.9866 H        1  GIDP  0.0000
  35 H13     -1.2049     5.1076    -3.7696 H        1  GIDP  0.0000
  36 H14     -3.5133     4.3362    -3.7835 H        1  GIDP  0.0000
  37 H15     -3.4438     5.9363    -4.5715 H        1  GIDP  0.0000
@BOND
   1    1   12 2 
   2    2   16 2 
   3    3   17 2 
   4    4   20 1 
   5    4   23 1 
   6    5   18 1 
   7    5   21 1 
   8    6   22 1 
   9    6   24 1 
  10    7   12 am
  11    7   15 1 
  12    7   18 1 
  13    8   12 am
  14    8   13 2 
  15    9   13 am
  16    9   16 am
  17    9   25 1 
  18   10   16 am
  19   10   17 am
  20   10   26 1 
  21   11   17 am
  22   11   27 1 
  23   11   28 1 
  24   13   14 1 
  25   14   15 2 
  26   14   29 1 
  27   15   30 1 
  28   18   19 1 
  29   18   31 1 
  30   19   20 1 
  31   19   32 1 
  32   19   33 1 
  33   20   21 1 
  34   20   34 1 
  35   21   22 1 
  36   21   35 1 
  37   22   36 1 
  38   22   37 1 
@SUBSTRUCTURE
   1  GIDP    1
@COMMENT
COMMENT N-4--(UREIDOCARBONYL)-2'DEOXYCYTIDINE
@MOLECULE
GIFRAO
   32    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N3      10.4241     0.2001    -1.2780 N.3      1  GIFR -0.9000
   2 C14     10.4759     1.0696    -0.1745 C.2      1  GIFR  0.1000
   3 C15      9.4547     2.0050     0.0316 C.2      1  GIFR -0.1500
   4 C16      9.4462     2.8089     1.1740 C.2      1  GIFR -0.1500
   5 C17     10.4388     2.6363     2.1388 C.2      1  GIFR -0.0090
   6 C18     11.4303     1.6706     1.9779 C.2      1  GIFR -0.1500
   7 C19     11.4283     0.8713     0.8321 C.2      1  GIFR -0.1500
   8 S1      10.4396     3.7196     3.5989 S.3      1  GIFR  0.8491
   9 O1      11.7923     3.5615     4.1382 O.3      1  GIFR -0.6500
  10 O2      10.2300     5.0264     2.9654 O.3      1  GIFR -0.6500
  11 N4       9.2413     3.2791     4.5427 N.3      1  GIFR -0.2881
  12 C20      9.1098     2.0509     5.0622 C.2      1  GIFR  0.3680
  13 N5       8.0064     1.8689     5.8151 N.2      1  GIFR -0.6200
  14 C21      7.8146     0.6483     6.3516 C.2      1  GIFR  0.1665
  15 C22      8.6931    -0.3960     6.1507 C.2      1  GIFR -0.1500
  16 C23      9.7932    -0.1257     5.3650 C.2      1  GIFR  0.1665
  17 N6      10.0086     1.0848     4.8196 N.2      1  GIFR -0.6200
  18 C24      6.5892     0.4567     7.1895 C.3      1  GIFR  0.1435
  19 C25     10.8060    -1.1894     5.0786 C.3      1  GIFR  0.1435
  20 H12      9.9560     0.6179    -2.0751 H        1  GIFR  0.4000
  21 H13     11.3367    -0.1741    -1.5149 H        1  GIFR  0.4000
  22 H14      8.6609     2.1257    -0.6983 H        1  GIFR  0.1500
  23 H15      8.6746     3.5587     1.3218 H        1  GIFR  0.1500
  24 H16     12.1782     1.5305     2.7529 H        1  GIFR  0.1500
  25 H17     12.1834     0.0983     0.7349 H        1  GIFR  0.1500
  26 H18      8.5289    -1.3718     6.5838 H        1  GIFR  0.1500
  27 H19      6.8679     0.1666     8.2073 H        1  GIFR  0.0000
  28 H20      6.0060     1.3815     7.2473 H        1  GIFR  0.0000
  29 H21      5.9518    -0.3204     6.7561 H        1  GIFR  0.0000
  30 H22     11.2413    -1.5596     6.0120 H        1  GIFR  0.0000
  31 H23     10.3386    -2.0226     4.5447 H        1  GIFR  0.0000
  32 H24     11.6183    -0.7998     4.4564 H        1  GIFR  0.0000
@BOND
   1    1    2 1 
   2    1   20 1 
   3    1   21 1 
   4    2    3 2 
   5    2    7 1 
   6    3    4 1 
   7    3   22 1 
   8    4    5 2 
   9    4   23 1 
  10    5    6 1 
  11    5    8 1 
  12    6    7 2 
  13    6   24 1 
  14    7   25 1 
  15    8    9 1 
  16    8   10 1 
  17    8   11 1 
  18   11   12 am
  19   12   13 am
  20   12   17 2 
  21   13   14 2 
  22   14   15 1 
  23   14   18 1 
  24   15   16 2 
  25   15   26 1 
  26   16   17 1 
  27   16   19 1 
  28   18   27 1 
  29   18   28 1 
  30   18   29 1 
  31   19   30 1 
  32   19   31 1 
  33   19   32 1 
@SUBSTRUCTURE
   1  GIFR    1
@COMMENT
COMMENT 9-AMINOACRIDINIUM N-1--(4,6-DIMETHYL-2-PYRIMIDINYL)SULFANIL
@MOLECULE
GIGCEE
   26    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       7.2959     7.9365     6.7350 C.2      1  GIGC -0.3016
   2 C2       6.6310     7.9442     7.9440 C.2      1  GIGC -0.1500
   3 C3       6.3900     6.5999     8.2962 C.2      1  GIGC -0.1500
   4 C4       7.0857     4.4068     7.1927 C.2      1  GIGC  0.4750
   5 N1       7.6777     3.8628     6.1775 N.2      1  GIGC -0.6290
   6 C5       8.7672     4.0735     4.0640 C.2      1  GIGC -0.1500
   7 C6       9.1813     4.8151     2.9617 C.2      1  GIGC -0.1500
   8 N2       9.2956     6.7590     1.7062 N.2      1  GIGC -0.6200
   9 C7       8.9756     8.0514     1.5106 C.2      1  GIGC  0.1600
  10 C8       8.2473     8.7919     2.4108 C.2      1  GIGC -0.1500
  11 C9       7.8555     8.1726     3.5945 C.2      1  GIGC -0.1500
  12 N3       7.3651     6.6411     6.2679 N.3      1  GIGC  0.3262
  13 C10      6.9224     5.8238     7.2898 C.2      1  GIGC -0.2366
  14 C11      8.1128     4.6944     5.1206 C.2      1  GIGC  0.1790
  15 C12      8.9036     6.1647     2.8453 C.2      1  GIGC  0.3100
  16 C13      8.2103     6.8310     3.8870 C.2      1  GIGC  0.0000
  17 C14      7.8930     6.0940     5.0772 C.2      1  GIGC -0.0230
  18 H1       7.7433     8.7633     6.2074 H        1  GIGC  0.1500
  19 H2       6.4060     8.8232     8.5349 H        1  GIGC  0.1500
  20 H3       5.9406     6.2391     9.2128 H        1  GIGC  0.1500
  21 H4       6.7248     3.7672     8.0148 H        1  GIGC  0.0600
  22 H5       8.9571     3.0039     4.0999 H        1  GIGC  0.1500
  23 H6       9.7024     4.3118     2.1500 H        1  GIGC  0.1500
  24 H7       9.3153     8.4780     0.5715 H        1  GIGC  0.1500
  25 H8       7.9756     9.8192     2.1969 H        1  GIGC  0.1500
  26 H9       7.2189     8.7488     4.2553 H        1  GIGC  0.1500
@BOND
   1    1   18 1 
   2    1   12 1 
   3    1    2 2 
   4    2   19 1 
   5    2    3 1 
   6    3   20 1 
   7    3   13 2 
   8    4   21 1 
   9    4   13 1 
  10    4    5 2 
  11    5   14 1 
  12    6   22 1 
  13    6   14 1 
  14    6    7 2 
  15    7   23 1 
  16    7   15 1 
  17    8   15 1 
  18    8    9 2 
  19    9   24 1 
  20    9   10 1 
  21   10   25 1 
  22   10   11 2 
  23   11   26 1 
  24   11   16 1 
  25   12   17 1 
  26   12   13 1 
  27   14   17 2 
  28   15   16 2 
  29   16   17 1 
@SUBSTRUCTURE
   1  GIGC    1
@COMMENT
COMMENT PYRIDO(2,3-H)PYRROLO(1,2-A)QUINOXALINE 7,7,8,8-TETRACYANO-P
@MOLECULE
GIGMUE
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       7.2270     4.3601     4.8825 S.3      1  GIGM -0.0800
   2 S2       7.6522     2.9723     8.1004 S.3      1  GIGM -0.4600
   3 S3       4.4776     0.5403     6.1703 S.3      1  GIGM -0.4600
   4 S4       4.8927     2.4261     2.1418 S.3      1  GIGM -0.4600
   5 C1       8.4521     3.2917     5.4218 C.2      1  GIGM -0.1400
   6 C2       8.9095     2.5016     4.3837 C.2      1  GIGM -0.1500
   7 C3       8.1356     2.6619     3.1994 C.2      1  GIGM -0.1500
   8 C4       7.0970     3.5550     3.3761 C.2      1  GIGM -0.1400
   9 C5       8.9349     3.3042     6.8400 C.3      1  GIGM  0.4100
  10 C6       6.8003     1.5104     7.3933 C.3      1  GIGM  0.2300
  11 C7       5.3412     1.8625     7.0942 C.3      1  GIGM  0.2300
  12 C8       5.0431     0.9061     4.4665 C.3      1  GIGM  0.2300
  13 C9       4.2890     2.0807     3.8396 C.3      1  GIGM  0.2300
  14 C10      5.9698     3.8755     2.4478 C.3      1  GIGM  0.4100
  15 H1       9.7269     1.7966     4.4833 H        1  GIGM  0.1500
  16 H2       8.2833     2.0904     2.2899 H        1  GIGM  0.1500
  17 H3       9.3833     4.2780     7.0666 H        1  GIGM  0.0000
  18 H4       9.7241     2.5560     6.9743 H        1  GIGM  0.0000
  19 H5       7.3306     1.1384     6.5141 H        1  GIGM  0.0000
  20 H6       6.8398     0.7168     8.1477 H        1  GIGM  0.0000
  21 H7       4.7988     1.9928     8.0378 H        1  GIGM  0.0000
  22 H8       5.2403     2.7989     6.5416 H        1  GIGM  0.0000
  23 H9       6.1225     1.0608     4.4853 H        1  GIGM  0.0000
  24 H10      4.8612    -0.0005     3.8781 H        1  GIGM  0.0000
  25 H11      4.3453     2.9908     4.4424 H        1  GIGM  0.0000
  26 H12      3.2276     1.8241     3.7472 H        1  GIGM  0.0000
  27 H13      5.3459     4.6971     2.8152 H        1  GIGM  0.0000
  28 H14      6.3783     4.1930     1.4821 H        1  GIGM  0.0000
@BOND
   1    1    5 1 
   2    1    8 1 
   3    2    9 1 
   4    2   10 1 
   5    3   11 1 
   6    3   12 1 
   7    4   13 1 
   8    4   14 1 
   9    5    6 2 
  10    5    9 1 
  11    6    7 1 
  12    6   15 1 
  13    7    8 2 
  14    7   16 1 
  15    8   14 1 
  16    9   17 1 
  17    9   18 1 
  18   10   11 1 
  19   10   19 1 
  20   10   20 1 
  21   11   21 1 
  22   11   22 1 
  23   12   13 1 
  24   12   23 1 
  25   12   24 1 
  26   13   25 1 
  27   13   26 1 
  28   14   27 1 
  29   14   28 1 
@SUBSTRUCTURE
   1  GIGM    1
@COMMENT
COMMENT 2,5,8-TRITHIA(9)(2,5)THIOPHENOPHANE
@MOLECULE
GIHZEC
   22    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       3.7695     1.3304    10.0203 O.2      1  UNCH -0.5700
   2 O2       0.9093     0.9370     5.5856 O.2      1  UNCH -0.5700
   3 O3      -0.7187     1.1408     7.1986 O.3      1  UNCH -0.4300
   4 O4       0.9047    -2.2083     7.2005 O.2      1  UNCH -0.5700
   5 O5      -0.4390    -1.5548     8.9499 O.3      1  UNCH -0.4300
   6 C1       1.4989     0.8745     7.8429 C.3      1  UNCH  0.0000
   7 C2       1.5627    -0.4456     8.5862 C.3      1  UNCH  0.0000
   8 C3       2.7923     0.1746     8.0379 C.3      1  UNCH -0.1000
   9 C4       1.4291     0.8338     9.3234 C.3      1  UNCH -0.1000
  10 C5       2.8937     0.8964     9.3088 C.2      1  UNCH  0.5700
  11 C6       0.5537     0.9767     6.7522 C.2      1  UNCH  0.7200
  12 C7      -1.6859     1.2421     6.1527 C.3      1  UNCH  0.2800
  13 C8       0.6606    -1.4908     8.1569 C.2      1  UNCH  0.7200
  14 C9      -1.3684    -2.5686     8.5659 C.3      1  UNCH  0.2800
  15 H1       3.4816    -0.1891     7.3159 H        1  UNCH  0.1000
  16 H2       0.6668     1.1665     9.9838 H        1  UNCH  0.1000
  17 H3      -2.6708     1.3602     6.6128 H        1  UNCH  0.0000
  18 H4      -1.4865     2.1196     5.5297 H        1  UNCH  0.0000
  19 H5      -1.6936     0.3295     5.5483 H        1  UNCH  0.0000
  20 H6      -0.9057    -3.5583     8.6324 H        1  UNCH  0.0000
  21 H7      -2.2133    -2.5338     9.2591 H        1  UNCH  0.0000
  22 H8      -1.7425    -2.3817     7.5543 H        1  UNCH  0.0000
@BOND
   1    1   10 2 
   2    2   11 2 
   3    3   11 1 
   4    3   12 1 
   5    4   13 2 
   6    5   13 1 
   7    5   14 1 
   8    6    7 1 
   9    6    8 1 
  10    6    9 1 
  11    6   11 1 
  12    7    8 1 
  13    7    9 1 
  14    7   13 1 
  15    8   10 1 
  16    8   15 1 
  17    9   10 1 
  18    9   16 1 
  19   12   17 1 
  20   12   18 1 
  21   12   19 1 
  22   14   20 1 
  23   14   21 1 
  24   14   22 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT DIMETHYL 3-OXOTRICYCLO(2.1.0.0-2,5-)PENTANE-1,5-DICARBOXYLA
@MOLECULE
GIJMOB01
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       7.1583     0.6547     1.7257 S.3      1  GIJM  0.8491
   2 O1       6.8527     1.3616     0.4872 O.3      1  GIJM -0.6500
   3 N1       6.8858    -0.9268     1.7257 N.3      1  GIJM -0.3201
   4 C1       8.0495    -1.6000     1.7257 C.2      1  GIJM  0.2638
   5 O2       8.2236    -2.8174     1.7257 O.2      1  GIJM -0.5700
   6 C2       9.2420    -0.7336     1.7257 C.2      1  GIJM  0.0862
   7 C3      10.5714    -1.1086     1.7257 C.2      1  GIJM  0.0825
   8 O3      10.9459    -2.4208     1.7257 O.3      1  GIJM -0.5325
   9 C4      11.5472    -0.1116     1.7257 C.2      1  GIJM -0.1500
  10 C5      11.1732     1.2496     1.7257 C.2      1  GIJM -0.1500
  11 C6       9.8244     1.6200     1.7257 C.2      1  GIJM -0.1500
  12 C7       8.9017     0.5963     1.7257 C.2      1  GIJM -0.0090
  13 O1G      6.8527     1.3616     2.9642 O.3      1  GIJM -0.6500
  14 H1      10.0988    -2.9290     1.7257 H        1  GIJM  0.4500
  15 H2      12.5973    -0.3878     1.7257 H        1  GIJM  0.1500
  16 H3      11.9418     2.0178     1.7257 H        1  GIJM  0.1500
  17 H4       9.5018     2.6543     1.7257 H        1  GIJM  0.1500
@BOND
   1    1   13 1 
   2    1   12 1 
   3    1    3 1 
   4    1    2 1 
   5    3    4 am
   6    4    6 1 
   7    4    5 2 
   8    6   12 1 
   9    6    7 2 
  10    7    9 1 
  11    7    8 1 
  12    8   14 1 
  13    9   15 1 
  14    9   10 2 
  15   10   16 1 
  16   10   11 1 
  17   11   17 1 
  18   11   12 2 
@SUBSTRUCTURE
   1  GIJM    1
@COMMENT
COMMENT SODIUM 4-HYDROXY-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE M
@MOLECULE
GIKJIT
   14    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       2.0239     2.1875     2.0026 C.2      1  GIJY -0.1050
   2 C2       2.4482     1.4075     0.9882 C.2      1  GIJY -0.1356
   3 C3       3.6905     2.0071     0.4463 C.2      1  GIJY  0.5646
   4 O1       4.4219     1.6654    -0.4577 O.2      1  GIJY -0.5700
   5 N1       3.8773     3.1252     1.2305 N.3      1  GIJY  0.2942
   6 C4       4.7853     4.1382     1.3186 C.2      1  GIJY -0.3016
   7 C5       4.3510     4.9367     2.3570 C.2      1  GIJY  0.0570
   8 BR1      5.1736     6.5007     2.9810 BR       1  GIJY -0.0570
   9 C6       3.1570     4.3967     2.9083 C.2      1  GIJY -0.1500
  10 C7       2.9036     3.2702     2.1732 C.2      1  GIJY -0.1966
  11 H1       1.1401     2.0151     2.6022 H        1  GIJY  0.1500
  12 H2       2.0068     0.5065     0.6013 H        1  GIJY  0.1500
  13 H3       5.6351     4.1977     0.6526 H        1  GIJY  0.1500
  14 H4       2.5716     4.7869     3.7302 H        1  GIJY  0.1500
@BOND
   1    1    2 2 
   2    1   10 1 
   3    1   11 1 
   4    2    3 1 
   5    2   12 1 
   6    3    4 2 
   7    3    5 am
   8    5    6 1 
   9    5   10 1 
  10    6    7 2 
  11    6   13 1 
  12    7    8 1 
  13    7    9 1 
  14    9   10 2 
  15    9   14 1 
@SUBSTRUCTURE
   1  GIJY    1
@COMMENT
COMMENT 6-BROMOPYRROLIZIN-3-ONE
@MOLECULE
GIKNOD
   27    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.2575     0.2398     7.3294 S.3      1  UNCH -0.3315
   2 C1       0.5210     1.6838     8.4368 C.3      1  UNCH  0.1240
   3 C2       0.3810     1.3417     9.9339 C.3      1  UNCH  0.5030
   4 N1       0.8851     2.4757    10.7757 N.3      1  UNCH -0.8530
   5 C3       1.0937     0.0758    10.4195 C.3      1  UNCH  0.0000
   6 C4       1.9164     2.2586     8.1035 C.2      1  UNCH  0.9060
   7 O1       2.6301     2.4744     9.1421 O.2      1  UNCH -0.9000
   8 O2       2.1358     2.6031     6.9184 O.3      1  UNCH -0.9000
   9 C5      -1.5042     0.0428     7.5063 C.2      1  UNCH  0.1015
  10 C6      -2.0135    -1.1257     8.0798 C.2      1  UNCH -0.1500
  11 C7      -3.3912    -1.2891     8.2387 C.2      1  UNCH -0.1500
  12 C8      -4.2657    -0.2893     7.8153 C.2      1  UNCH -0.1500
  13 C9      -3.7646     0.8697     7.2246 C.2      1  UNCH -0.1500
  14 C10     -2.3871     1.0335     7.0663 C.2      1  UNCH -0.1500
  15 H1      -0.1932     2.4759     8.1803 H        1  UNCH  0.0000
  16 H2      -0.6814     1.2570    10.1900 H        1  UNCH  0.0000
  17 H3       0.4125     3.3635    10.5934 H        1  UNCH  0.4500
  18 H4       0.9643     2.2837    11.7740 H        1  UNCH  0.4500
  19 H5       1.8719     2.6342    10.4150 H        1  UNCH  0.4500
  20 H6       1.0120    -0.0228    11.5083 H        1  UNCH  0.0000
  21 H7       2.1587     0.0796    10.1670 H        1  UNCH  0.0000
  22 H8       0.6472    -0.8263     9.9912 H        1  UNCH  0.0000
  23 H9      -1.3439    -1.9220     8.3968 H        1  UNCH  0.1500
  24 H10     -3.7825    -2.2028     8.6791 H        1  UNCH  0.1500
  25 H11     -5.3390    -0.4218     7.9275 H        1  UNCH  0.1500
  26 H12     -4.4462     1.6394     6.8709 H        1  UNCH  0.1500
  27 H13     -2.0105     1.9298     6.5771 H        1  UNCH  0.1500
@BOND
   1    1    2 1 
   2    1    9 1 
   3    2    3 1 
   4    2    6 1 
   5    2   15 1 
   6    3    4 1 
   7    3    5 1 
   8    3   16 1 
   9    4   17 1 
  10    4   18 1 
  11    4   19 1 
  12    5   20 1 
  13    5   21 1 
  14    5   22 1 
  15    6    7 2 
  16    6    8 1 
  17    9   10 2 
  18    9   14 1 
  19   10   11 1 
  20   10   23 1 
  21   11   12 2 
  22   11   24 1 
  23   12   13 1 
  24   12   25 1 
  25   13   14 2 
  26   13   26 1 
  27   14   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (2S,3R)-3-AMINO-2-PHENYLTHIOBUTANOIC ACID
@MOLECULE
GIKTUP
   19    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       3.2188     1.7878     5.9046 C.3      1  UNCH  0.6982
   2 C2       0.8664     1.5195     5.8635 C.2      1  UNCH -0.0733
   3 C3       0.8992     1.6037     4.5286 C.2      1  UNCH -0.1238
   4 C4       2.2085     1.6968     3.8152 C.3      1  UNCH  0.6982
   5 C5       3.1078     3.7842     4.4796 C.2      1  UNCH -0.0733
   6 C6       3.4385     3.2449     5.6586 C.2      1  UNCH -0.1238
   7 C7      -0.3446     1.5458     3.7485 C.2      1  UNCH  0.4956
   8 C8       4.0740     4.0641     6.6996 C.2      1  UNCH  0.4956
   9 O1       1.9975     1.5719     6.6478 O.3      1  UNCH -0.3567
  10 O2       2.5067     3.0682     3.4680 O.3      1  UNCH -0.3567
  11 O3       3.2219     1.1060     4.6419 O.3      1  UNCH -0.5600
  12 O4      -0.3534     1.5587     2.5245 O.2      1  UNCH -0.5700
  13 O5       4.4465     3.5961     7.7677 O.2      1  UNCH -0.5700
  14 H1       4.0383     1.3607     6.4916 H        1  UNCH  0.0000
  15 H2      -0.0207     1.4119     6.4736 H        1  UNCH  0.1500
  16 H3       2.1904     1.1207     2.8844 H        1  UNCH  0.0000
  17 H4       3.2577     4.8147     4.1858 H        1  UNCH  0.1500
  18 H5      -1.2788     1.4832     4.3316 H        1  UNCH  0.0600
  19 H6       4.2043     5.1333     6.4614 H        1  UNCH  0.0600
@BOND
   1    1    6 1 
   2    1    9 1 
   3    1   11 1 
   4    1   14 1 
   5    2    3 2 
   6    2    9 1 
   7    2   15 1 
   8    3    4 1 
   9    3    7 1 
  10    4   10 1 
  11    4   11 1 
  12    4   16 1 
  13    5    6 2 
  14    5   10 1 
  15    5   17 1 
  16    6    8 1 
  17    7   12 2 
  18    7   18 1 
  19    8   13 2 
  20    8   19 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,6,9-TRIOXABICYCLO(3.3.1)NONA-3,7-DIENE-4,8-DICARBALDEHYDE
@MOLECULE
GIMJIV
   27    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      3.3424    10.2951     9.5582 CL       1  GILY -0.2900
   2 CL3      1.6724    12.5083     5.1010 CL       1  GILY -0.2090
   3 CL4      4.7247    13.6585     5.4435 CL       1  GILY -0.2900
   4 CL11     3.4715    13.6273     8.6356 CL       1  GILY -0.2900
   5 N1       2.3525    11.0703     7.1896 N.2      1  GILY -0.6960
   6 C1       3.6297    10.8955     7.9391 C.3      1  GILY  0.5360
   7 C3       2.7421    11.9124     6.2705 C.2      1  GILY  0.5980
   8 C4       4.2057    12.2367     6.3078 C.3      1  GILY  0.3510
   9 C5       5.0270    10.9658     5.9784 C.3      1  GILY  0.0000
  10 C6       4.7505    10.1047     4.7248 C.3      1  GILY  0.0000
  11 C7       5.8587     9.0245     4.6706 C.3      1  GILY  0.0000
  12 C8       5.4771     8.0784     5.8321 C.3      1  GILY  0.0000
  13 C9       4.1933     8.7288     6.4033 C.3      1  GILY  0.0000
  14 C10      4.6278    10.0140     7.1404 C.3      1  GILY  0.0000
  15 C11      4.3210    12.2769     7.8394 C.3      1  GILY  0.2900
  16 C12      3.5616     9.2129     5.0970 C.3      1  GILY  0.0000
  17 H5       6.0973    11.2073     6.0440 H        1  GILY  0.0000
  18 H6       4.6492    10.6727     3.7984 H        1  GILY  0.0000
  19 H71      5.8275     8.4817     3.7188 H        1  GILY  0.0000
  20 H72      6.8647     9.4387     4.7911 H        1  GILY  0.0000
  21 H81      5.2667     7.0748     5.4448 H        1  GILY  0.0000
  22 H82      6.2779     7.9943     6.5737 H        1  GILY  0.0000
  23 H9       3.5874     8.0467     7.0020 H        1  GILY  0.0000
  24 H10      5.5056     9.8103     7.7700 H        1  GILY  0.0000
  25 H11      5.3550    12.2749     8.2039 H        1  GILY  0.0000
  26 H121     2.6070     9.7169     5.2055 H        1  GILY  0.0000
  27 H122     3.4048     8.3991     4.3774 H        1  GILY  0.0000
@BOND
   1    1    6 1 
   2    2    7 1 
   3    3    8 1 
   4    4   15 1 
   5    5    6 1 
   6    5    7 2 
   7    6   14 1 
   8    6   15 1 
   9    7    8 1 
  10    8    9 1 
  11    8   15 1 
  12    9   10 1 
  13    9   14 1 
  14    9   17 1 
  15   10   11 1 
  16   10   16 1 
  17   10   18 1 
  18   11   12 1 
  19   11   19 1 
  20   11   20 1 
  21   12   13 1 
  22   12   21 1 
  23   12   22 1 
  24   13   14 1 
  25   13   16 1 
  26   13   23 1 
  27   14   24 1 
  28   15   25 1 
  29   16   26 1 
  30   16   27 1 
@SUBSTRUCTURE
   1  GILY    1
@COMMENT
COMMENT 2,4,5,11-TETRACHLORO-2,5,7,10-DIMETHANO-3-AZABICYCLO(4.4.0)
@MOLECULE
GINMUL
   23    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.4438     3.5337     5.4708 S.3      1  UNCH -0.2420
   2 O1       4.5352     3.7409     8.2995 O.2      1  UNCH -0.5700
   3 O2       1.6355     8.4382     7.3275 O.2      1  UNCH -0.5700
   4 O3       2.7423     9.9471     6.0002 O.3      1  UNCH -0.4300
   5 N1       2.6413     3.5888     7.0158 N.2      1  UNCH -0.6610
   6 N2       2.0470     5.5603     5.7626 N.3      1  UNCH -0.2500
   7 C1       3.1345     6.2800     6.2449 C.2      1  UNCH -0.0382
   8 C2       3.9741     5.6647     7.0993 C.2      1  UNCH -0.1356
   9 C3       3.7347     4.2511     7.5232 C.2      1  UNCH  0.7666
  10 C4       1.8933     4.2513     6.2059 C.2      1  UNCH  0.6410
  11 C5       0.1113     5.0301     4.6274 C.2      1  UNCH -0.0490
  12 C6       1.0409     5.9593     4.8967 C.2      1  UNCH -0.0500
  13 C7       3.3965     7.6980     5.7986 C.3      1  UNCH  0.1992
  14 C8       2.4795     8.6971     6.4822 C.2      1  UNCH  0.6590
  15 C9       1.9409    10.9764     6.5843 C.3      1  UNCH  0.2800
  16 H1       4.8517     6.1344     7.5253 H        1  UNCH  0.1500
  17 H2      -0.7478     5.1589     3.9839 H        1  UNCH  0.1500
  18 H3       1.0385     6.9640     4.4979 H        1  UNCH  0.1500
  19 H4       4.4283     7.9864     6.0350 H        1  UNCH  0.0000
  20 H5       3.2729     7.7795     4.7130 H        1  UNCH  0.0000
  21 H6       0.8815    10.8040     6.3701 H        1  UNCH  0.0000
  22 H7       2.1158    11.0322     7.6632 H        1  UNCH  0.0000
  23 H8       2.2346    11.9294     6.1358 H        1  UNCH  0.0000
@BOND
   1    1   10 1 
   2    1   11 1 
   3    2    9 2 
   4    3   14 2 
   5    4   14 1 
   6    4   15 1 
   7    5    9 am
   8    5   10 2 
   9    6    7 1 
  10    6   10 am
  11    6   12 1 
  12    7    8 2 
  13    7   13 1 
  14    8    9 1 
  15    8   16 1 
  16   11   12 2 
  17   11   17 1 
  18   12   18 1 
  19   13   14 1 
  20   13   19 1 
  21   13   20 1 
  22   15   21 1 
  23   15   22 1 
  24   15   23 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT METHYL 7-OXO-7H-1,4-THIAZOLO(3,2-A)PYRIMIDIN-5-YL ACETATE
@MOLECULE
GIPHES
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.2676     2.3320     0.6690 O.2      1  GIPH -0.9000
   2 O2       1.6586     2.7789     2.8135 O.3      1  GIPH -0.9000
   3 O3       4.8791     0.0982     1.1144 O.2      1  GIPH -0.5700
   4 O4       5.0916     1.8347     2.4738 O.3      1  GIPH -0.6500
   5 C1       2.2326     2.1022     1.9130 C.2      1  GIPH  0.9060
   6 C2       2.9196     0.8192     2.3559 C.3      1  GIPH -0.0450
   7 C3       4.3417     0.8720     1.8977 C.2      1  GIPH  0.6590
   8 C4       2.8223     0.5694     3.8603 C.3      1  GIPH  0.1435
   9 C5       3.3439    -0.7892     4.2831 C.2      1  GIPH -0.1435
  10 C6       4.5941    -0.9101     4.9033 C.2      1  GIPH -0.1500
  11 C7       5.0764    -2.1632     5.2845 C.2      1  GIPH -0.1500
  12 C8       4.3145    -3.3063     5.0477 C.2      1  GIPH -0.1500
  13 C9       3.0705    -3.1970     4.4282 C.2      1  GIPH -0.1500
  14 C10      2.5874    -1.9445     4.0468 C.2      1  GIPH -0.1500
  15 H1       2.4296    -0.0013     1.8146 H        1  GIPH  0.0000
  16 H2       1.7766     0.6356     4.1904 H        1  GIPH  0.0000
  17 H3       3.3524     1.3508     4.4215 H        1  GIPH  0.0000
  18 H4       5.1981    -0.0237     5.0840 H        1  GIPH  0.1500
  19 H5       6.0491    -2.2448     5.7604 H        1  GIPH  0.1500
  20 H6       4.6921    -4.2815     5.3395 H        1  GIPH  0.1500
  21 H7       2.4766    -4.0854     4.2349 H        1  GIPH  0.1500
  22 H8       1.6187    -1.8668     3.5576 H        1  GIPH  0.1500
  23 H9       5.9305     1.7656     1.9785 H        1  GIPH  0.5000
@BOND
   1    1    5 2 
   2    2    5 1 
   3    3    7 2 
   4    4    7 1 
   5    4   23 1 
   6    5    6 1 
   7    6    7 1 
   8    6    8 1 
   9    6   15 1 
  10    8    9 1 
  11    8   16 1 
  12    8   17 1 
  13    9   10 2 
  14    9   14 1 
  15   10   11 1 
  16   10   18 1 
  17   11   12 2 
  18   11   19 1 
  19   12   13 1 
  20   12   20 1 
  21   13   14 2 
  22   13   21 1 
  23   14   22 1 
@SUBSTRUCTURE
   1  GIPH    1
@COMMENT
COMMENT N-METHYLGUANIDINIUM BENZYLHYDROGENMALONATE
@MOLECULE
GIRDOA01
   34    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       3.6285     6.3379     0.9575 P        1  UNCH -0.4129
   2 N1       1.7729     4.9319     2.3323 N.3      1  UNCH -0.7496
   3 C1       3.0343     5.6567     2.6597 C.3      1  UNCH  0.4556
   4 C2       1.0310     5.6171     1.2721 C.3      1  UNCH  0.2700
   5 C3       2.0177     5.9360     0.1582 C.3      1  UNCH  0.1669
   6 C4       4.0316     4.6898     3.3113 C.3      1  UNCH  0.0000
   7 C5       0.9311     4.6427     3.4883 C.3      1  UNCH  0.2700
   8 H1       0.2353     4.9736     0.8777 H        1  UNCH  0.0000
   9 H2       0.5428     6.5283     1.6372 H        1  UNCH  0.0000
  10 H3       2.1694     5.0448    -0.4621 H        1  UNCH  0.0000
  11 H4       1.6529     6.7314    -0.4971 H        1  UNCH  0.0000
  12 H5       5.0466     5.0973     3.3478 H        1  UNCH  0.0000
  13 H6       4.0918     3.7457     2.7558 H        1  UNCH  0.0000
  14 H7       3.7438     4.4504     4.3410 H        1  UNCH  0.0000
  15 H8       1.4815     4.0981     4.2618 H        1  UNCH  0.0000
  16 H9       0.1024     3.9904     3.1891 H        1  UNCH  0.0000
  17 H10      0.4953     5.5392     3.9411 H        1  UNCH  0.0000
  18 C1B      3.3643     8.0263     1.7332 C.3      1  UNCH  0.4556
  19 P1B      2.7701     7.3452     3.4354 P        1  UNCH -0.4129
  20 N1B      4.6257     8.7511     2.0606 N.3      1  UNCH -0.7496
  21 C4B      2.3670     8.9932     1.0816 C.3      1  UNCH  0.0000
  22 C3B      4.3809     7.7470     4.2347 C.3      1  UNCH  0.1669
  23 C2B      5.3676     8.0660     3.1208 C.3      1  UNCH  0.2700
  24 C5B      5.4675     9.0403     0.9046 C.3      1  UNCH  0.2700
  25 H5B      1.3520     8.5857     1.0451 H        1  UNCH  0.0000
  26 H6B      2.3068     9.9373     1.6371 H        1  UNCH  0.0000
  27 H7B      2.6548     9.2326     0.0518 H        1  UNCH  0.0000
  28 H3B      4.2292     8.6382     4.8550 H        1  UNCH  0.0000
  29 H4B      4.7457     6.9516     4.8900 H        1  UNCH  0.0000
  30 H1B      6.1633     8.7094     3.5152 H        1  UNCH  0.0000
  31 H2B      5.8558     7.1547     2.7557 H        1  UNCH  0.0000
  32 H8B      4.9171     9.5849     0.1311 H        1  UNCH  0.0000
  33 H9B      6.2962     9.6926     1.2038 H        1  UNCH  0.0000
  34 H10B     5.9033     8.1438     0.4518 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    5 1 
   3    1   18 1 
   4    2    3 1 
   5    2    4 1 
   6    2    7 1 
   7    3    6 1 
   8    3   19 1 
   9    4    5 1 
  10    4    8 1 
  11    4    9 1 
  12    5   10 1 
  13    5   11 1 
  14    6   12 1 
  15    6   13 1 
  16    6   14 1 
  17    7   15 1 
  18    7   16 1 
  19    7   17 1 
  20   18   19 1 
  21   18   20 1 
  22   18   21 1 
  23   19   22 1 
  24   20   23 1 
  25   20   24 1 
  26   21   25 1 
  27   21   26 1 
  28   21   27 1 
  29   22   23 1 
  30   22   28 1 
  31   22   29 1 
  32   23   30 1 
  33   23   31 1 
  34   24   32 1 
  35   24   33 1 
  36   24   34 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3,7,8-TETRAMETHYL-3,8-DIAZA-1,6-DIPHOSPHATRICYCLO(5.3.0.0
@MOLECULE
GOHVUU
   14    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       2.0068     6.3954     9.3915 N.3      1  UNCH -0.1200
   2 C1       2.4388     6.3617     8.0605 C.2      1  UNCH  0.6900
   3 N2       1.8599     5.2750     7.4605 N.3      1  UNCH -0.4900
   4 C2       1.2266     4.5033     8.3982 C.2      1  UNCH  0.6900
   5 N3       1.2329     5.2088     9.6072 N.3      1  UNCH -0.1200
   6 C3       1.6932     4.6351    10.7981 C.2      1  UNCH  0.6900
   7 N4       2.6150     5.4883    11.3442 N.3      1  UNCH -0.4900
   8 C4       2.9054     6.4935    10.4604 C.2      1  UNCH  0.6900
   9 O1       3.1649     7.1530     7.4828 O.2      1  UNCH -0.5700
  10 O2       0.7274     3.4160     8.1620 O.2      1  UNCH -0.5700
  11 O3       1.3409     3.5893    11.3171 O.2      1  UNCH -0.5700
  12 O4       3.7783     7.3263    10.6379 O.2      1  UNCH -0.5700
  13 H1       2.0439     4.9831     6.5149 H        1  UNCH  0.3700
  14 H2       3.1449     5.2941    12.1777 H        1  UNCH  0.3700
@BOND
   1    1    2 am
   2    1    5 1 
   3    1    8 am
   4    2    3 am
   5    2    9 2 
   6    3    4 am
   7    3   13 1 
   8    4    5 am
   9    4   10 2 
  10    5    6 am
  11    6    7 am
  12    6   11 2 
  13    7    8 am
  14    7   14 1 
  15    8   12 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (1,2,4)TRIAZOLO(1,2-A)(1,2,4)TRIAZOLE-1,3,5,7(2H,6H)-TETRON
@MOLECULE
GOJCIR
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.1084    23.5070    -1.1324 O.3      1  GOJB -0.5600
   2 C1       2.3485    22.7231     0.0485 C.3      1  GOJB  0.5100
   3 H1       1.5422    21.9832     0.1224 H        1  GOJB  0.0000
   4 S1       2.3055    23.7623     1.5604 S.3      1  GOJB -0.4600
   5 C2       0.4686    24.0670     1.6580 C.3      1  GOJB  0.7500
   6 S2      -0.3032    24.1161    -0.0448 S.3      1  GOJB -0.4600
   7 C3       1.1593    24.5828    -1.0526 C.3      1  GOJB  0.5100
   8 H2       1.6559    25.4269    -0.5611 H        1  GOJB  0.0000
   9 C4       3.6766    21.8957    -0.1205 C.3      1  GOJB  0.8700
  10 CL1      5.1084    22.9656    -0.3072 CL       1  GOJB -0.2900
  11 CL2      3.5690    20.8591    -1.5943 CL       1  GOJB -0.2900
  12 CL3      3.9509    20.7965     1.2771 CL       1  GOJB -0.2900
  13 CL4     -0.2173    22.5504     2.4299 CL       1  GOJB -0.2900
  14 C5       0.1043    25.3389     2.5396 C.3      1  GOJB  0.8700
  15 CL5      0.7714    25.2435     4.2212 CL       1  GOJB -0.2900
  16 CL6     -1.6837    25.5819     2.7111 CL       1  GOJB -0.2900
  17 CL7      0.7582    26.8676     1.8101 CL       1  GOJB -0.2900
  18 C6       0.7992    25.0842    -2.5016 C.3      1  GOJB  0.8700
  19 CL8      0.0101    23.8008    -3.4785 CL       1  GOJB -0.2900
  20 CL9      2.3021    25.5897    -3.3638 CL       1  GOJB -0.2900
  21 CL10    -0.2821    26.5220    -2.4448 CL       1  GOJB -0.2900
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 1 
   4    2    4 1 
   5    2    9 1 
   6    4    5 1 
   7    5    6 1 
   8    5   13 1 
   9    5   14 1 
  10    6    7 1 
  11    7    8 1 
  12    7   18 1 
  13    9   10 1 
  14    9   11 1 
  15    9   12 1 
  16   14   15 1 
  17   14   16 1 
  18   14   17 1 
  19   18   19 1 
  20   18   20 1 
  21   18   21 1 
@SUBSTRUCTURE
   1  GOJB    1
@COMMENT
COMMENT TRANS-4-CHLORO-2,4,6-TRIS(TRICHLOROMETHYL)-1-OXA-3,5-DITHIA
@MOLECULE
GOJKIZ
   20    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       3.1260     0.6673    12.4257 C.2      1  UNCH  0.4115
   2 N1       2.7732    -0.6012    12.7844 N.2      1  UNCH -0.6200
   3 C2       3.7273    -1.4244    13.2765 C.2      1  UNCH  0.1600
   4 C3       5.0527    -1.0602    13.4308 C.2      1  UNCH -0.1500
   5 C4       5.4249     0.2224    13.0488 C.2      1  UNCH -0.1500
   6 C5       4.4486     1.0875    12.5336 C.2      1  UNCH  0.1330
   7 S1       1.7548     1.6386    11.8411 S.3      1  UNCH -0.1565
   8 C6       1.6329     2.8618    13.0746 C.2      1  UNCH  0.5710
   9 N2       0.6827     3.8020    13.0364 N.2      1  UNCH -0.7068
  10 N3       0.9802     4.5330    14.1206 N.3      1  UNCH  0.2996
  11 C7       2.0666     4.0342    14.7651 C.2      1  UNCH  0.0365
  12 N4       2.5041     2.9743    14.1273 N.2      1  UNCH -0.5653
  13 N5       4.8733     2.3994    12.1006 N.2      1  UNCH  0.9070
  14 O1       5.5919     3.0462    12.8769 O.3      1  UNCH -0.5200
  15 O2       4.5609     2.7582    10.9578 O.2      1  UNCH -0.5200
  16 H1       3.3816    -2.4173    13.5533 H        1  UNCH  0.1500
  17 H2       5.7771    -1.7602    13.8338 H        1  UNCH  0.1500
  18 H3       6.4605     0.5398    13.1472 H        1  UNCH  0.1500
  19 H4       0.4117     5.3412    14.3484 H        1  UNCH  0.2700
  20 H5       2.4818     4.4716    15.6619 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    3    4 2 
   6    3   16 1 
   7    4    5 1 
   8    4   17 1 
   9    5    6 2 
  10    5   18 1 
  11    6   13 1 
  12    7    8 1 
  13    8    9 2 
  14    8   12 am
  15    9   10 1 
  16   10   11 am
  17   10   19 1 
  18   11   12 2 
  19   11   20 1 
  20   13   14 1 
  21   13   15 2 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT (3-NITRO-2-PYRIDYL)-3-THIO-1H-1,2,4-TRIAZOLE (ANTITHYROID D
@MOLECULE
GUANCH01
   17    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.7020     5.5248    17.7081 O.2      1  GUAN -0.5700
   2 N1       2.0991     7.2603    17.2051 N.3      1  GUAN -0.4900
   3 N2       3.1349     8.7117    18.7681 N.2      1  GUAN -0.5880
   4 N3       1.1753     6.4576    20.6548 N.2      1  GUAN -0.7000
   5 N4       2.4718     8.1248    21.0298 N.3      1  GUAN -0.7000
   6 N5       3.5374     8.9421    16.5137 N.3      1  GUAN -0.8500
   7 C1       2.9256     8.3149    17.5440 C.2      1  GUAN  0.5600
   8 C2       2.4605     7.9670    19.6665 C.2      1  GUAN  0.4880
   9 C3       1.6320     6.9022    19.4239 C.2      1  GUAN  0.2770
  10 C4       1.3966     6.4584    18.0943 C.2      1  GUAN  0.7030
  11 C5       1.6992     7.2133    21.6240 C.2      1  GUAN  0.6500
  12 H3       2.0224     6.9905    16.2332 H        1  GUAN  0.3700
  13 H4       0.5416     5.6697    20.7822 H        1  GUAN  0.4500
  14 H5       1.5295     7.1062    22.6892 H        1  GUAN  0.1500
  15 H6       3.0128     8.8460    21.4976 H        1  GUAN  0.4500
  16 H7       3.1004     8.9592    15.5994 H        1  GUAN  0.4000
  17 H8       3.9937     9.8201    16.7506 H        1  GUAN  0.4000
@BOND
   1    1   10 2 
   2    2   12 1 
   3    2   10 am
   4    2    7 am
   5    3    8 1 
   6    3    7 2 
   7    4   13 1 
   8    4   11 2 
   9    4    9 1 
  10    5   15 1 
  11    5   11 am
  12    5    8 1 
  13    6   17 1 
  14    6   16 1 
  15    6    7 am
  16    8    9 2 
  17    9   10 1 
  18   11   14 1 
@SUBSTRUCTURE
   1  GUAN    1
@COMMENT
COMMENT GUANINE HYDROCHLORIDE MONOHYDRATE
@MOLECULE
HYTPRD01
   30    31    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.6172     7.2158     1.5281 S.2      1  HQOX -0.3800
   2 C1       3.6893     7.1786     0.1135 C.2      1  HQOX  0.3538
   3 C2       2.5855     6.1843     0.0402 C.2      1  HQOX  0.0862
   4 C3       2.7915     4.8989    -0.4741 C.2      1  HQOX  0.0825
   5 O1       4.0204     4.5387    -0.9495 O.3      1  HQOX -0.5325
   6 C4       1.7357     3.9886    -0.5159 C.2      1  HQOX -0.1500
   7 C5       0.4751     4.3649    -0.0435 C.2      1  HQOX -0.1500
   8 C6       0.2669     5.6465     0.4697 C.2      1  HQOX -0.1500
   9 C7       1.3206     6.5593     0.5135 C.2      1  HQOX -0.1500
  10 N1       3.8413     8.0545    -0.9808 N.3      1  HQOX -0.6602
  11 C8       4.9440     9.0217    -1.0829 C.3      1  HQOX  0.3001
  12 C9       5.9527     8.5567    -2.1326 C.3      1  HQOX  0.0000
  13 C10      5.2702     8.3219    -3.4818 C.3      1  HQOX  0.0000
  14 C11      4.0574     7.3998    -3.3414 C.3      1  HQOX  0.0000
  15 C12      3.1118     7.8942    -2.2467 C.3      1  HQOX  0.3001
  16 H1       4.0309     3.5818    -1.1134 H        1  HQOX  0.4500
  17 H4       1.8723     2.9879    -0.9146 H        1  HQOX  0.1500
  18 H5      -0.3488     3.6553    -0.0740 H        1  HQOX  0.1500
  19 H6      -0.7148     5.9324     0.8398 H        1  HQOX  0.1500
  20 H7       1.1618     7.5556     0.9184 H        1  HQOX  0.1500
  21 H81      5.4506     9.1833    -0.1299 H        1  HQOX  0.0000
  22 H82      4.5089     9.9853    -1.3753 H        1  HQOX  0.0000
  23 H91      6.4248     7.6237    -1.8008 H        1  HQOX  0.0000
  24 H92      6.7469     9.3029    -2.2441 H        1  HQOX  0.0000
  25 H101     5.9854     7.8914    -4.1913 H        1  HQOX  0.0000
  26 H102     4.9466     9.2847    -3.8962 H        1  HQOX  0.0000
  27 H111     4.4036     6.3879    -3.0995 H        1  HQOX  0.0000
  28 H112     3.5240     7.3409    -4.2964 H        1  HQOX  0.0000
  29 H121     2.2640     7.2129    -2.1596 H        1  HQOX  0.0000
  30 H122     2.7017     8.8755    -2.5147 H        1  HQOX  0.0000
@BOND
   1    1    2 2 
   2    2    3 1 
   3    2   10 1 
   4    3    4 1 
   5    3    9 2 
   6    4    5 1 
   7    4    6 2 
   8    5   16 1 
   9    6    7 1 
  10    6   17 1 
  11    7    8 2 
  12    7   18 1 
  13    8    9 1 
  14    8   19 1 
  15    9   20 1 
  16   10   11 1 
  17   10   15 1 
  18   11   12 1 
  19   11   21 1 
  20   11   22 1 
  21   12   13 1 
  22   12   23 1 
  23   12   24 1 
  24   13   14 1 
  25   13   25 1 
  26   13   26 1 
  27   14   15 1 
  28   14   27 1 
  29   14   28 1 
  30   15   29 1 
  31   15   30 1 
@SUBSTRUCTURE
   1  HQOX    1
@COMMENT
COMMENT 1-(2'-HYDROXYTHIOBENZOYL)-PIPERIDINE (NEUTRON STUDY, AT 20
@MOLECULE
ISTZCN10
   12    13    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.6611     4.2955    -2.0894 S.3      1  UNCH -0.0550
   2 S2       6.3051     4.7144    -0.9305 S.3      1  UNCH  0.0000
   3 S3       7.1469     2.8829    -0.5575 S.3      1  UNCH  0.0000
   4 S4       5.9657     2.0524     0.8975 S.3      1  UNCH  0.0000
   5 S5       4.2937     1.4096    -0.1081 S.3      1  UNCH -0.0550
   6 S6       1.4084     4.4725     0.4312 S.3      1  UNCH  0.1807
   7 N1       2.4830     4.9631    -0.7261 N.2      1  UNCH -0.5095
   8 N2       1.2159     1.2674     2.4515 N.1      1  UNCH -0.5571
   9 C1       3.3992     4.0095    -0.8904 C.2      1  UNCH  0.3438
  10 C2       3.2488     2.8323    -0.0806 C.2      1  UNCH  0.0550
  11 C3       2.1362     2.9587     0.7305 C.2      1  UNCH  0.0600
  12 C4       1.6297     2.0265     1.6778 C.1      1  UNCH  0.5371
@BOND
   1    1    2 1 
   2    1    9 1 
   3    2    3 1 
   4    3    4 1 
   5    4    5 1 
   6    5   10 1 
   7    6    7 1 
   8    6   11 1 
   9    7    9 2 
  10    8   12 3 
  11    9   10 1 
  12   10   11 2 
  13   11   12 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 8-CYANOISOTHIAZOLOPENTATHIEPIN
@MOLECULE
JABGAU
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       7.4676     2.0706     1.5274 S.3      1  JABC -0.2420
   2 S2       8.5769    -0.3702     0.1326 S.2      1  JABC -0.3800
   3 C1       8.7853     0.9336     1.1548 C.2      1  JABC  0.5810
   4 N1       9.9380     1.3782     1.8294 N.3      1  JABC -0.2860
   5 C2       9.7654     2.5696     2.5382 C.2      1  JABC -0.0292
   6 C3       8.5187     3.0570     2.4830 C.2      1  JABC -0.0490
   7 C4      11.1836     0.7032     1.7206 C.2      1  JABC  0.1170
   8 C5      11.4439    -0.4945     2.4231 C.2      1  JABC -0.1435
   9 C6      12.6909    -1.1367     2.2328 C.2      1  JABC -0.1435
  10 C7      13.6573    -0.5481     1.4003 C.2      1  JABC -0.1500
  11 C8      13.3985     0.6495     0.7396 C.2      1  JABC -0.1500
  12 C9      12.1653     1.2722     0.8969 C.2      1  JABC -0.1500
  13 C10     13.0279    -2.4308     2.9256 C.3      1  JABC  0.1435
  14 C11     10.4223    -1.1016     3.3522 C.3      1  JABC  0.1435
  15 C12     10.8775     3.1910     3.3198 C.3      1  JABC  0.1382
  16 H1      14.6240    -1.0277     1.2578 H        1  JABC  0.1500
  17 H2      14.1532     1.0890     0.0929 H        1  JABC  0.1500
  18 H3      11.9620     2.1943     0.3581 H        1  JABC  0.1500
  19 H4       8.1747     3.9565     2.9755 H        1  JABC  0.1500
  20 H5       9.6457    -0.3899     3.6460 H        1  JABC  0.0000
  21 H6      10.8947    -1.4285     4.2844 H        1  JABC  0.0000
  22 H7       9.9425    -1.9610     2.8742 H        1  JABC  0.0000
  23 H8      11.3037     2.4753     4.0303 H        1  JABC  0.0000
  24 H9      10.5245     4.0518     3.8985 H        1  JABC  0.0000
  25 H10     11.6711     3.5486     2.6568 H        1  JABC  0.0000
  26 H11     12.2282    -3.1647     2.7829 H        1  JABC  0.0000
  27 H12     13.1803    -2.2572     3.9953 H        1  JABC  0.0000
  28 H13     13.9446    -2.8744     2.5222 H        1  JABC  0.0000
@BOND
   1    1    3 1 
   2    1    6 1 
   3    2    3 2 
   4    3    4 1 
   5    4    5 1 
   6    4    7 1 
   7    5    6 2 
   8    5   15 1 
   9    6   19 1 
  10    7    8 2 
  11    7   12 1 
  12    8    9 1 
  13    8   14 1 
  14    9   10 2 
  15    9   13 1 
  16   10   11 1 
  17   10   16 1 
  18   11   12 2 
  19   11   17 1 
  20   12   18 1 
  21   13   26 1 
  22   13   27 1 
  23   13   28 1 
  24   14   20 1 
  25   14   21 1 
  26   14   22 1 
  27   15   23 1 
  28   15   24 1 
  29   15   25 1 
@SUBSTRUCTURE
   1  JABC    1
@COMMENT
COMMENT 3-(2',3'-DIMETHYLPHENYL)-4-METHYL-(CDELTA-4--THIAZOLINE-2-T
@MOLECULE
JADLIJ
   14    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      6.7195     5.7264    -0.5453 CL       1  JADL -0.1770
   2 S1       2.5995     2.9110     1.6858 S.3      1  JADL -0.1015
   3 S2       2.6789     0.9089     2.0732 S.3      1  JADL -0.1410
   4 S3       4.9934    -0.9181     1.5331 S.2      1  JADL -0.3800
   5 C1       4.3215     0.6165     1.4797 C.2      1  JADL  0.4348
   6 C2       4.9865     1.8411     0.9584 C.2      1  JADL  0.0862
   7 C3       6.2851     1.8721     0.4344 C.2      1  JADL -0.1500
   8 C4       6.8167     3.0793    -0.0301 C.2      1  JADL -0.1500
   9 C5       6.0553     4.2474     0.0289 C.2      1  JADL  0.1770
  10 C6       4.7627     4.2263     0.5485 C.2      1  JADL -0.1500
  11 C7       4.2331     3.0214     1.0117 C.2      1  JADL  0.1015
  12 H1       6.8986     0.9762     0.3774 H        1  JADL  0.1500
  13 H2       7.8257     3.1016    -0.4369 H        1  JADL  0.1500
  14 H3       4.1759     5.1405     0.5910 H        1  JADL  0.1500
@BOND
   1    1    9 1 
   2    2   11 1 
   3    2    3 1 
   4    3    5 1 
   5    4    5 2 
   6    5    6 1 
   7    6   11 2 
   8    6    7 1 
   9    7   12 1 
  10    7    8 2 
  11    8   13 1 
  12    8    9 1 
  13    9   10 2 
  14   10   14 1 
  15   10   11 1 
@SUBSTRUCTURE
   1  JADL    1
@COMMENT
COMMENT 6-CHLORO-1,2-BENZODITHIOLE-3-THIONE
@MOLECULE
JADXER
   39    41    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.4058    -0.2380     2.8099 O.3      1  JADX -0.2960
   2 O2       0.0361     1.0849     1.7326 O.3      1  JADX -0.5200
   3 O3       1.6274     1.7523     0.3571 O.2      1  JADX -0.5200
   4 O4       3.5726    -2.4947     1.4903 O.3      1  JADX -0.5600
   5 O5       5.4831    -2.6273     0.1434 O.3      1  JADX -0.5600
   6 O6       6.0972     0.9799     0.6462 O.3      1  JADX -0.5600
   7 O7       6.6336     0.6458    -1.6085 O.3      1  JADX -0.5600
   8 N1       1.1326     0.9661     1.1749 N.2      1  JADX  0.8750
   9 C1       1.8965    -0.2454     1.4630 C.3      1  JADX  0.2130
  10 C2       3.3697    -0.1103     1.7499 C.3      1  JADX -0.0470
  11 C3       4.3084    -1.2654     1.6121 C.3      1  JADX  0.3750
  12 C4       5.1430    -1.2469     0.3385 C.3      1  JADX  0.2800
  13 C5       6.4159    -0.4008     0.4400 C.3      1  JADX  0.2800
  14 C6       7.2184    -0.4073    -0.8433 C.3      1  JADX  0.2800
  15 C7       4.4032    -3.3694     0.7194 C.3      1  JADX  0.5600
  16 C8       4.9825    -4.4442     1.6294 C.3      1  JADX  0.0000
  17 C9       3.5622    -3.9792    -0.3944 C.3      1  JADX  0.0000
  18 C10      6.2256     1.6158    -0.6373 C.3      1  JADX  0.5600
  19 C11      4.8799     2.1923    -1.0545 C.3      1  JADX  0.0000
  20 C12      7.2796     2.7138    -0.5320 C.3      1  JADX  0.0000
  21 H1       1.4607    -1.1516     1.0757 H        1  JADX  0.1000
  22 H2       3.8545     0.8524     1.6664 H        1  JADX  0.1000
  23 H3       4.9412    -1.3491     2.5040 H        1  JADX  0.0000
  24 H4       4.5267    -0.9306    -0.5129 H        1  JADX  0.0000
  25 H7       8.2664    -0.1473    -0.6561 H        1  JADX  0.0000
  26 H8       5.5879    -3.9904     2.4225 H        1  JADX  0.0000
  27 H9       4.1905    -5.0216     2.1176 H        1  JADX  0.0000
  28 H11      4.1628    -4.6357    -1.0326 H        1  JADX  0.0000
  29 H12      3.1480    -3.1935    -1.0368 H        1  JADX  0.0000
  30 H13      2.7159    -4.5444     0.0098 H        1  JADX  0.0000
  31 H14      4.1333     1.3969    -1.1516 H        1  JADX  0.0000
  32 H15      4.5030     2.9023    -0.3111 H        1  JADX  0.0000
  33 H16      4.9450     2.6898    -2.0279 H        1  JADX  0.0000
  34 H17      7.4431     3.2008    -1.4990 H        1  JADX  0.0000
  35 H18      6.9927     3.4687     0.2077 H        1  JADX  0.0000
  36 H19      8.2424     2.3007    -0.2108 H        1  JADX  0.0000
  37 H5       7.0329    -0.7654     1.2691 H        1  JADX  0.0000
  38 H6       7.1878    -1.3479    -1.3992 H        1  JADX  0.0000
  39 H10      5.6361    -5.1256     1.0748 H        1  JADX  0.0000
@BOND
   1    1   10 1 
   2    1    9 1 
   3    2    8 1 
   4    3    8 2 
   5    4   15 1 
   6    4   11 1 
   7    5   15 1 
   8    5   12 1 
   9    6   18 1 
  10    6   13 1 
  11    7   18 1 
  12    7   14 1 
  13    8    9 1 
  14    9   21 1 
  15    9   10 1 
  16   10   22 1 
  17   10   11 1 
  18   11   23 1 
  19   11   12 1 
  20   12   24 1 
  21   12   13 1 
  22   13   37 1 
  23   13   14 1 
  24   14   38 1 
  25   14   25 1 
  26   15   17 1 
  27   15   16 1 
  28   16   39 1 
  29   16   27 1 
  30   16   26 1 
  31   17   30 1 
  32   17   29 1 
  33   17   28 1 
  34   18   20 1 
  35   18   19 1 
  36   19   33 1 
  37   19   32 1 
  38   19   31 1 
  39   20   36 1 
  40   20   35 1 
  41   20   34 1 
@SUBSTRUCTURE
   1  JADX    1
@COMMENT
COMMENT 1,2-ANHYDRO-3,4.5,6-DI-O-ISOPROPYLIDENE-1-C-NITRO-D-MANNITO
@MOLECULE
JAHKOS
   26    27    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       9.0185     0.4479     0.7283 S.3      1  JAGT  1.1718
   2 O1       7.6513     0.5824     1.1951 O.3      1  JAGT -0.6500
   3 O2       9.4230     1.0391    -0.5331 O.3      1  JAGT -0.6500
   4 O3      10.7860    -1.5557     0.5838 O.3      1  JAGT -0.2960
   5 C1       9.3784    -1.3142     0.6724 C.3      1  JAGT  0.0760
   6 C2      10.0032    -1.8201    -0.6045 C.3      1  JAGT  0.0800
   7 C3       8.6630    -2.1335     1.6757 C.3      1  JAGT  0.0950
   8 C4      10.0868     1.0802     1.9934 C.3      1  JAGT  0.1052
   9 C5       9.8225    -3.2554    -1.0278 C.2      1  JAGT -0.0320
  10 C6      10.8608    -4.1948    -0.9142 C.2      1  JAGT -0.1500
  11 C7      10.6877    -5.5227    -1.3126 C.2      1  JAGT -0.1500
  12 C8       9.4682    -5.9375    -1.8399 C.2      1  JAGT -0.1500
  13 C9       8.4255    -5.0250    -1.9706 C.2      1  JAGT -0.1500
  14 C10      8.6041    -3.6983    -1.5705 C.2      1  JAGT -0.1500
  15 H1      10.1443    -1.1215    -1.4246 H        1  JAGT  0.1000
  16 H2       7.6003    -2.2084     1.4240 H        1  JAGT  0.0000
  17 H3       8.7478    -1.6980     2.6765 H        1  JAGT  0.0000
  18 H4       9.0617    -3.1517     1.7345 H        1  JAGT  0.0000
  19 H5      11.1251     0.9278     1.6942 H        1  JAGT  0.0000
  20 H6       9.8733     0.5646     2.9310 H        1  JAGT  0.0000
  21 H7       9.8868     2.1482     2.1034 H        1  JAGT  0.0000
  22 H8      11.8214    -3.8859    -0.5059 H        1  JAGT  0.1500
  23 H9      11.5067    -6.2302    -1.2122 H        1  JAGT  0.1500
  24 H10      9.3321    -6.9696    -2.1520 H        1  JAGT  0.1500
  25 H11      7.4730    -5.3431    -2.3869 H        1  JAGT  0.1500
  26 H12      7.7785    -2.9982    -1.6864 H        1  JAGT  0.1500
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    5 1 
   4    1    8 1 
   5    4    5 1 
   6    4    6 1 
   7    5    6 1 
   8    5    7 1 
   9    6    9 1 
  10    6   15 1 
  11    7   16 1 
  12    7   17 1 
  13    7   18 1 
  14    8   19 1 
  15    8   20 1 
  16    8   21 1 
  17    9   10 2 
  18    9   14 1 
  19   10   11 1 
  20   10   22 1 
  21   11   12 2 
  22   11   23 1 
  23   12   13 1 
  24   12   24 1 
  25   13   14 2 
  26   13   25 1 
  27   14   26 1 
@SUBSTRUCTURE
   1  JAGT    1
@COMMENT
COMMENT E-1,2-EPOXY-2-METHYLSULFONYL-1-PHENYLPROPANE
@MOLECULE
JAHTOB
   27    28    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       6.5034    15.5914    -3.0087 C.2      1  UNCH  0.0367
   2 C2       5.8485    16.2751    -2.1109 C.2      1  UNCH -0.0684
   3 C3       7.3193    16.4213    -2.1807 C.3      1  UNCH -0.1100
   4 C4       7.8801    17.6858    -2.7636 C.3      1  UNCH  0.0950
   5 C5       8.1487    15.7727    -1.1107 C.3      1  UNCH  0.0950
   6 C6       5.2623    14.2449    -4.3656 C.3      1  UNCH  0.2800
   7 C7       4.6943    16.7201    -1.4083 C.2      1  UNCH  0.0284
   8 C8       4.8257    17.6422    -0.3623 C.2      1  UNCH -0.1500
   9 C9       3.7015    18.0895     0.3382 C.2      1  UNCH -0.1500
  10 C10      2.4389    17.6145    -0.0065 C.2      1  UNCH  0.1770
  11 C11      2.2925    16.6974    -1.0443 C.2      1  UNCH -0.1500
  12 C12      3.4193    16.2521    -1.7429 C.2      1  UNCH -0.1500
  13 O1       6.5446    14.7377    -4.0035 O.3      1  UNCH -0.3567
  14 CL1      1.0536    18.1628     0.8532 CL       1  UNCH -0.1770
  15 H1       8.0140    18.4393    -1.9796 H        1  UNCH  0.0000
  16 H2       7.2340    18.1210    -3.5354 H        1  UNCH  0.0000
  17 H3       8.8581    17.4938    -3.2185 H        1  UNCH  0.0000
  18 H4       9.1367    15.5085    -1.5033 H        1  UNCH  0.0000
  19 H5       8.2916    16.4611    -0.2706 H        1  UNCH  0.0000
  20 H6       7.6922    14.8572    -0.7157 H        1  UNCH  0.0000
  21 H7       4.6103    15.0577    -4.7041 H        1  UNCH  0.0000
  22 H8       5.3898    13.5448    -5.1967 H        1  UNCH  0.0000
  23 H9       4.8005    13.7024    -3.5332 H        1  UNCH  0.0000
  24 H10      5.8064    18.0216    -0.0825 H        1  UNCH  0.1500
  25 H11      3.8199    18.8051     1.1472 H        1  UNCH  0.1500
  26 H12      1.3083    16.3250    -1.3154 H        1  UNCH  0.1500
  27 H13      3.2864    15.5365    -2.5495 H        1  UNCH  0.1500
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1   13 1 
   4    2    3 1 
   5    2    7 1 
   6    3    4 1 
   7    3    5 1 
   8    4   15 1 
   9    4   16 1 
  10    4   17 1 
  11    5   18 1 
  12    5   19 1 
  13    5   20 1 
  14    6   13 1 
  15    6   21 1 
  16    6   22 1 
  17    6   23 1 
  18    7    8 2 
  19    7   12 1 
  20    8    9 1 
  21    8   24 1 
  22    9   10 2 
  23    9   25 1 
  24   10   11 1 
  25   10   14 1 
  26   11   12 2 
  27   11   26 1 
  28   12   27 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2-P-CHLOROPHENYL-3,3-DIMETHYL-1-METHOXYCYCLOPROPENE (AT 120
@MOLECULE
JAHYEW
   24    25    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 CL1      2.3097     7.6805     3.1825 CL       1  JAHT -0.2900
   2 CL2      2.7939    11.0409     3.1267 CL       1  JAHT -0.2900
   3 CL3      5.1725     9.4937     3.3977 CL       1  JAHT -0.2900
   4 N1       4.4014    10.5228     1.0501 N.3      1  JAHT -0.8100
   5 C1       3.3448    10.9785     0.1251 C.3      1  JAHT  0.2700
   6 C2       2.3027     9.9300    -0.2813 C.3      1  JAHT  0.0000
   7 C3       1.8896     8.9833     0.8481 C.3      1  JAHT  0.0000
   8 C4       3.0504     8.5754     1.7900 C.3      1  JAHT  0.2900
   9 C5       4.0252     7.5942     1.0914 C.3      1  JAHT  0.0000
  10 C6       4.8997     8.2407     0.0146 C.3      1  JAHT  0.0000
  11 C7       5.3759     9.6574     0.3565 C.3      1  JAHT  0.2700
  12 C8       3.8270     9.8479     2.2392 C.3      1  JAHT  0.8500
  13 H1       2.8223    11.8342     0.5694 H        1  JAHT  0.0000
  14 H2       3.8004    11.3990    -0.7811 H        1  JAHT  0.0000
  15 H3       1.4091    10.4430    -0.6589 H        1  JAHT  0.0000
  16 H4       2.6684     9.3495    -1.1327 H        1  JAHT  0.0000
  17 H5       1.1001     9.4816     1.4265 H        1  JAHT  0.0000
  18 H6       1.4162     8.0938     0.4126 H        1  JAHT  0.0000
  19 H7       4.6949     7.1434     1.8360 H        1  JAHT  0.0000
  20 H8       3.4744     6.7550     0.6471 H        1  JAHT  0.0000
  21 H9       5.7753     7.6029    -0.1614 H        1  JAHT  0.0000
  22 H10      4.3654     8.2457    -0.9394 H        1  JAHT  0.0000
  23 H11      6.2858     9.5814     0.9640 H        1  JAHT  0.0000
  24 H12      5.7217    10.1493    -0.5622 H        1  JAHT  0.0000
@BOND
   1    1    8 1 
   2    2   12 1 
   3    3   12 1 
   4    4    5 1 
   5    4   11 1 
   6    4   12 1 
   7    5    6 1 
   8    5   13 1 
   9    5   14 1 
  10    6    7 1 
  11    6   15 1 
  12    6   16 1 
  13    7    8 1 
  14    7   17 1 
  15    7   18 1 
  16    8    9 1 
  17    8   12 1 
  18    9   10 1 
  19    9   19 1 
  20    9   20 1 
  21   10   11 1 
  22   10   21 1 
  23   10   22 1 
  24   11   23 1 
  25   11   24 1 
@SUBSTRUCTURE
   1  JAHT    1
@COMMENT
COMMENT 5,9,9-TRICHLORO-1-AZABICYCLO(3.3.1)NONANE
@MOLECULE
JAKGUX
   24    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       4.2971     1.7644     7.7176 P        1  UNCH -0.3488
   2 P2       1.0849     1.3896     8.1658 P        1  UNCH -0.3488
   3 C1       3.4597     2.5557     9.1385 C.2      1  UNCH  0.0150
   4 C2       2.0616     2.4505     9.2915 C.2      1  UNCH  0.0150
   5 C3       1.4292     3.1130    10.3498 C.2      1  UNCH -0.1500
   6 C4       2.1767     3.8761    11.2482 C.2      1  UNCH -0.1500
   7 C5       3.5587     3.9785    11.0982 C.2      1  UNCH -0.1500
   8 C6       4.1995     3.3227    10.0458 C.2      1  UNCH -0.1500
   9 C7       3.6093     0.0467     7.8095 C.3      1  UNCH  0.1669
  10 C8       2.1725    -0.1119     8.3086 C.3      1  UNCH  0.1669
  11 C9       3.1460     2.4210     6.4131 C.3      1  UNCH  0.1669
  12 C10      1.6875     1.9727     6.5138 C.3      1  UNCH  0.1669
  13 H1       0.3534     3.0338    10.4881 H        1  UNCH  0.1500
  14 H2       1.6797     4.3874    12.0685 H        1  UNCH  0.1500
  15 H3       4.1389     4.5734    11.7988 H        1  UNCH  0.1500
  16 H4       5.2768     3.4228     9.9360 H        1  UNCH  0.1500
  17 H5       4.2694    -0.5596     8.4413 H        1  UNCH  0.0000
  18 H6       3.6885    -0.3850     6.8037 H        1  UNCH  0.0000
  19 H7       1.6976    -0.9413     7.7713 H        1  UNCH  0.0000
  20 H8       2.1852    -0.4105     9.3646 H        1  UNCH  0.0000
  21 H9       3.5376     2.1428     5.4276 H        1  UNCH  0.0000
  22 H10      3.1933     3.5167     6.4532 H        1  UNCH  0.0000
  23 H11      1.0436     2.7944     6.1783 H        1  UNCH  0.0000
  24 H12      1.5143     1.1553     5.8023 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    9 1 
   3    1   11 1 
   4    2    4 1 
   5    2   10 1 
   6    2   12 1 
   7    3    4 2 
   8    3    8 1 
   9    4    5 1 
  10    5    6 2 
  11    5   13 1 
  12    6    7 1 
  13    6   14 1 
  14    7    8 2 
  15    7   15 1 
  16    8   16 1 
  17    9   10 1 
  18    9   17 1 
  19    9   18 1 
  20   10   19 1 
  21   10   20 1 
  22   11   12 1 
  23   11   21 1 
  24   11   22 1 
  25   12   23 1 
  26   12   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 1,8-DIPHOSPHATRICYLO(6.2.2.0-2,7-)DODECA-2(7),3,5-TRIENE
@MOLECULE
JAKJOU
   21    21    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       5.4082     2.6692     6.1667 C.2      1  JAKJ  0.1000
   2 C2       5.1499     1.4203     5.5313 C.2      1  JAKJ  0.3020
   3 C3       3.9162     0.7718     5.7193 C.2      1  JAKJ -0.1500
   4 C4       2.9201     1.3290     6.5285 C.2      1  JAKJ -0.1435
   5 C5       3.1535     2.5721     7.1177 C.2      1  JAKJ -0.1500
   6 C6       4.3732     3.2340     6.9314 C.2      1  JAKJ -0.1500
   7 N1       6.6056     3.3822     5.9150 N.3      1  JAKJ -0.8691
   8 C7       7.0978     4.2984     6.9293 C.3      1  JAKJ  0.3691
   9 N2       6.0669     0.8049     4.6954 N.2      1  JAKJ -0.1402
  10 O1       7.1248     0.5286     5.2758 O.2      1  JAKJ -0.1618
  11 C8       1.5992     0.6392     6.6958 C.3      1  JAKJ  0.1435
  12 H1       8.1023     4.6332     6.6508 H        1  JAKJ  0.0000
  13 H2       7.1670     3.8131     7.9085 H        1  JAKJ  0.0000
  14 H3       6.4701     5.1919     7.0016 H        1  JAKJ  0.0000
  15 H4       1.7194    -0.4485     6.6567 H        1  JAKJ  0.0000
  16 H5       1.1521     0.8815     7.6657 H        1  JAKJ  0.0000
  17 H6       0.9120     0.9486     5.9023 H        1  JAKJ  0.0000
  18 H7       7.3335     2.7371     5.5989 H        1  JAKJ  0.4000
  19 H8       3.7359    -0.1810     5.2245 H        1  JAKJ  0.1500
  20 H9       2.3817     3.0481     7.7198 H        1  JAKJ  0.1500
  21 H10      4.4890     4.2135     7.3860 H        1  JAKJ  0.1500
@BOND
   1    1    7 1 
   2    1    6 1 
   3    1    2 2 
   4    2    9 1 
   5    2    3 1 
   6    3   19 1 
   7    3    4 2 
   8    4   11 1 
   9    4    5 1 
  10    5   20 1 
  11    5    6 2 
  12    6   21 1 
  13    7   18 1 
  14    7    8 1 
  15    8   14 1 
  16    8   13 1 
  17    8   12 1 
  18    9   10 2 
  19   11   17 1 
  20   11   16 1 
  21   11   15 1 
@SUBSTRUCTURE
   1  JAKJ    1
@COMMENT
COMMENT 4,N-DIMETHYL-2-NITROSOANILINE
@MOLECULE
JALSOE
   28    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       4.4462     3.1964    11.5966 S.3      1  JALS  0.2123
   2 S2       3.1577     2.0399    10.5115 S.3      1  JALS -0.7000
   3 O1       4.3589     4.6772    11.3112 O.3      1  JALS -0.6000
   4 C1       3.7921     3.0944    13.3341 C.3      1  JALS  0.0877
   5 C2       4.7486     3.9412    14.2143 C.3      1  JALS  0.0000
   6 C3       4.2948     3.8953    15.6847 C.3      1  JALS  0.0000
   7 C4       4.3130     2.4384    16.1729 C.3      1  JALS  0.0000
   8 C5       3.3714     1.5845    15.3092 C.3      1  JALS  0.0000
   9 C6       3.8376     1.6381    13.8409 C.3      1  JALS  0.0000
  10 C7       2.3678     3.6672    13.4511 C.3      1  JALS  0.0000
  11 C8       1.9096     3.6085    14.9226 C.3      1  JALS  0.0000
  12 C9       2.8639     4.4490    15.7873 C.3      1  JALS  0.0000
  13 C10      1.9420     2.1477    15.4076 C.3      1  JALS  0.0000
  14 H4       5.7800     3.5704    14.1401 H        1  JALS  0.0000
  15 H5       4.7698     4.9883    13.8844 H        1  JALS  0.0000
  16 H7       4.9706     4.4999    16.2998 H        1  JALS  0.0000
  17 H8       4.0037     2.3912    17.2242 H        1  JALS  0.0000
  18 H9       5.3332     2.0387    16.1228 H        1  JALS  0.0000
  19 H10      3.3853     0.5474    15.6628 H        1  JALS  0.0000
  20 H11      4.8522     1.2257    13.7613 H        1  JALS  0.0000
  21 H12      3.1865     0.9814    13.2531 H        1  JALS  0.0000
  22 H13      2.3270     4.7060    13.0993 H        1  JALS  0.0000
  23 H14      1.6515     3.1031    12.8432 H        1  JALS  0.0000
  24 H15      0.8909     4.0034    15.0067 H        1  JALS  0.0000
  25 H16      2.8425     5.4957    15.4597 H        1  JALS  0.0000
  26 H17      2.5316     4.4357    16.8326 H        1  JALS  0.0000
  27 H18      1.5898     2.0915    16.4450 H        1  JALS  0.0000
  28 H19      1.2570     1.5382    14.8056 H        1  JALS  0.0000
@BOND
   1    1    4 1 
   2    1    3 1 
   3    1    2 1 
   4    4   10 1 
   5    4    9 1 
   6    4    5 1 
   7    5   15 1 
   8    5   14 1 
   9    5    6 1 
  10    6   16 1 
  11    6   12 1 
  12    6    7 1 
  13    7   18 1 
  14    7   17 1 
  15    7    8 1 
  16    8   19 1 
  17    8   13 1 
  18    8    9 1 
  19    9   21 1 
  20    9   20 1 
  21   10   23 1 
  22   10   22 1 
  23   10   11 1 
  24   11   24 1 
  25   11   13 1 
  26   11   12 1 
  27   12   26 1 
  28   12   25 1 
  29   13   28 1 
  30   13   27 1 
@SUBSTRUCTURE
   1  JALS    1
@COMMENT
COMMENT S-BENZYLTHIURONIUM ADAMANTANETHIOSULFINATE
@MOLECULE
JAMREU
   52    53    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      12.7887    13.7509     2.4169 N.2      1  JAMR -0.9667
   2 N2      10.9294    13.4017     1.1209 N.3      1  JAMR -0.9667
   3 C1      11.5768    14.1542     2.0155 C.2      1  JAMR  1.2000
   4 N3      11.0927    15.3159     2.4896 N.3      1  JAMR -0.8277
   5 C2       9.7343    15.7356     2.4733 C.2      1  JAMR  0.3110
   6 C3       9.4865    17.1071     2.5596 C.2      1  JAMR -0.1500
   7 C4       8.1739    17.5922     2.5718 C.2      1  JAMR -0.1500
   8 C5       7.0883    16.7084     2.5201 C.2      1  JAMR  0.0862
   9 C6       7.3389    15.3308     2.4663 C.2      1  JAMR -0.1500
  10 C7       8.6557    14.8487     2.4512 C.2      1  JAMR -0.1500
  11 C8       5.7128    17.2844     2.5389 C.2      1  JAMR  0.6338
  12 O1       5.5059    18.4868     2.5726 O.2      1  JAMR -0.5700
  13 O2       4.7856    16.2621     2.5138 O.3      1  JAMR -0.2325
  14 C9       3.4395    16.6500     2.5186 C.2      1  JAMR  0.0825
  15 C10      2.6369    16.1560     3.5435 C.2      1  JAMR -0.1500
  16 C11      1.2765    16.4626     3.5550 C.2      1  JAMR -0.1500
  17 C12      0.7159    17.2513     2.5368 C.2      1  JAMR -0.1435
  18 C13      1.5381    17.7218     1.5021 C.2      1  JAMR -0.1500
  19 C14      2.8999    17.4159     1.4870 C.2      1  JAMR -0.1500
  20 C15     -0.7596    17.5762     2.5595 C.3      1  JAMR  0.2045
  21 C16     -1.6464    16.3835     2.2755 C.2      1  JAMR  0.6590
  22 O3      -1.3443    15.4057     1.6038 O.2      1  JAMR -0.5700
  23 O4      -2.8687    16.5778     2.8534 O.3      1  JAMR -0.4300
  24 C17     -3.7104    15.4230     2.8265 C.3      1  JAMR  0.3410
  25 C18     -3.2613    14.3481     3.8308 C.2      1  JAMR  0.5690
  26 O5      -2.3355    14.5684     4.6173 O.2      1  JAMR -0.5700
  27 N4      -3.9597    13.1405     3.8256 N.3      1  JAMR -0.6602
  28 C19     -4.9160    12.7662     2.7954 C.3      1  JAMR  0.3001
  29 C20     -3.4651    12.0589     4.6618 C.3      1  JAMR  0.3001
  30 H1      13.3076    14.2579     3.1231 H        1  JAMR  0.4500
  31 H2      13.2062    12.8978     2.0676 H        1  JAMR  0.4500
  32 H3      11.3052    12.5236     0.7886 H        1  JAMR  0.4500
  33 H4      10.1009    13.7522     0.6560 H        1  JAMR  0.4500
  34 H5      11.7692    15.9754     2.8578 H        1  JAMR  0.4500
  35 H6      10.3034    17.8235     2.6021 H        1  JAMR  0.1500
  36 H7       8.0005    18.6677     2.6265 H        1  JAMR  0.1500
  37 H8       6.5183    14.6145     2.4544 H        1  JAMR  0.1500
  38 H9       8.7985    13.7723     2.4761 H        1  JAMR  0.1500
  39 H10      3.0574    15.5348     4.3278 H        1  JAMR  0.1500
  40 H11      0.6492    16.0730     4.3562 H        1  JAMR  0.1500
  41 H12      1.1225    18.3254     0.6982 H        1  JAMR  0.1500
  42 H13      3.5243    17.7796     0.6770 H        1  JAMR  0.1500
  43 H14     -0.9979    18.3536     1.8247 H        1  JAMR  0.0000
  44 H15     -1.0006    17.9784     3.5514 H        1  JAMR  0.0000
  45 H16     -3.7590    15.0168     1.8105 H        1  JAMR  0.0000
  46 H17     -4.7131    15.7551     3.1146 H        1  JAMR  0.0000
  47 H18     -5.4607    13.6339     2.4186 H        1  JAMR  0.0000
  48 H19     -5.6417    12.0604     3.2100 H        1  JAMR  0.0000
  49 H20     -4.3729    12.2955     1.9707 H        1  JAMR  0.0000
  50 H21     -4.3139    11.5047     5.0728 H        1  JAMR  0.0000
  51 H22     -2.8576    12.4303     5.4913 H        1  JAMR  0.0000
  52 H23     -2.8542    11.3926     4.0454 H        1  JAMR  0.0000
@BOND
   1    1   31 1 
   2    1   30 1 
   3    1    3 2 
   4    2   33 1 
   5    2   32 1 
   6    2    3 am
   7    3    4 am
   8    4   34 1 
   9    4    5 1 
  10    5   10 1 
  11    5    6 2 
  12    6   35 1 
  13    6    7 1 
  14    7   36 1 
  15    7    8 2 
  16    8   11 1 
  17    8    9 1 
  18    9   37 1 
  19    9   10 2 
  20   10   38 1 
  21   11   13 1 
  22   11   12 2 
  23   13   14 1 
  24   14   19 1 
  25   14   15 2 
  26   15   39 1 
  27   15   16 1 
  28   16   40 1 
  29   16   17 2 
  30   17   20 1 
  31   17   18 1 
  32   18   41 1 
  33   18   19 2 
  34   19   42 1 
  35   20   44 1 
  36   20   43 1 
  37   20   21 1 
  38   21   23 1 
  39   21   22 2 
  40   23   24 1 
  41   24   46 1 
  42   24   45 1 
  43   24   25 1 
  44   25   27 am
  45   25   26 2 
  46   27   29 1 
  47   27   28 1 
  48   28   49 1 
  49   28   48 1 
  50   28   47 1 
  51   29   52 1 
  52   29   51 1 
  53   29   50 1 
@SUBSTRUCTURE
   1  JAMR    1
@COMMENT
COMMENT N,N-DIMETHYLCARBAMOYLMETHYL-P-(P-GUANIDINOBENZOYLOXY)PHENYL
@MOLECULE
JANDOR
   53    56    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -1.3349    11.6678     3.5535 C.3      1  JAND  0.4182
   2 C2      -0.5086    11.1681     2.3949 C.2      1  JAND -0.0372
   3 C3       0.7569    11.6133     2.4757 C.2      1  JAND  0.1234
   4 N1       0.9736    12.3879     3.6045 N.3      1  JAND -0.3940
   5 C4      -0.3087    12.4733     4.3632 C.3      1  JAND  0.2250
   6 C5      -0.1713    14.0238     4.2704 C.3      1  JAND  0.0530
   7 C6       1.1152    13.7467     3.4872 C.2      1  JAND  0.5770
   8 C7      -0.0113    14.8295     5.5486 C.3      1  JAND  0.2800
   9 C8      -1.3623    15.0124     6.2256 C.3      1  JAND  0.0000
  10 O1       0.8592    14.1548     6.4526 O.3      1  JAND -0.6800
  11 O2      -2.3738    12.5402     3.1133 O.3      1  JAND -0.5600
  12 C9      -3.6704    11.9895     3.3041 C.3      1  JAND  0.2800
  13 S1      -1.1802    10.1291     1.1947 S.3      1  JAND -0.2025
  14 C10     -1.3723     8.6289     2.1339 C.2      1  JAND  0.7215
  15 N2      -2.2577     7.7345     1.6626 N.2      1  JAND -0.6200
  16 C11     -2.3895     6.5922     2.3610 C.2      1  JAND  0.1600
  17 C12     -1.6832     6.3182     3.5068 C.2      1  JAND -0.1500
  18 C13     -0.8137     7.3007     3.9137 C.2      1  JAND  0.1600
  19 N3      -0.6440     8.4630     3.2562 N.2      1  JAND -0.6200
  20 C14      1.8667    11.3411     1.5136 C.2      1  JAND  0.7056
  21 O3       1.7293    10.8844     0.3891 O.2      1  JAND -0.5700
  22 O4       3.0572    11.6454     2.0942 O.3      1  JAND -0.4300
  23 C15      4.2078    11.4562     1.2648 C.3      1  JAND  0.4235
  24 C16      4.4512    12.6624     0.3893 C.2      1  JAND -0.1435
  25 C17      4.5074    12.5296    -1.0059 C.2      1  JAND -0.1500
  26 C18      4.7283    13.6455    -1.8173 C.2      1  JAND -0.1500
  27 C19      4.8925    14.9055    -1.2282 C.2      1  JAND  0.1330
  28 C20      4.8366    15.0541     0.1621 C.2      1  JAND -0.1500
  29 C21      4.6175    13.9318     0.9638 C.2      1  JAND -0.1500
  30 N4       5.1226    16.0806    -2.0768 N.2      1  JAND  0.9070
  31 O5       5.1396    15.9121    -3.3051 O.3      1  JAND -0.5200
  32 O6       5.2952    17.1740    -1.5182 O.2      1  JAND -0.5200
  33 O7       1.9113    14.4298     2.8827 O.2      1  JAND -0.5700
  34 H1      -1.7203    10.8425     4.1650 H        1  JAND  0.0000
  35 H2      -0.1843    12.0633     5.3742 H        1  JAND  0.0000
  36 H3      -0.9088    14.5025     3.6107 H        1  JAND  0.0000
  37 H4       0.4225    15.8097     5.3206 H        1  JAND  0.0000
  38 H5      -1.2535    15.5854     7.1526 H        1  JAND  0.0000
  39 H6      -1.7990    14.0455     6.5000 H        1  JAND  0.0000
  40 H7      -2.0683    15.5336     5.5717 H        1  JAND  0.0000
  41 H8      -3.1024     5.8802     1.9546 H        1  JAND  0.1500
  42 H9      -1.8020     5.3907     4.0492 H        1  JAND  0.1500
  43 H10     -0.2068     7.1786     4.8066 H        1  JAND  0.1500
  44 H11      4.1265    10.5301     0.6821 H        1  JAND  0.0000
  45 H12      5.0712    11.3244     1.9273 H        1  JAND  0.0000
  46 H13      4.3602    11.5556    -1.4703 H        1  JAND  0.1500
  47 H14      4.7597    13.5164    -2.8969 H        1  JAND  0.1500
  48 H15      4.9467    16.0270     0.6359 H        1  JAND  0.1500
  49 H16      4.5491    14.0543     2.0446 H        1  JAND  0.1500
  50 H17      1.0784    14.7792     7.1678 H        1  JAND  0.4000
  51 H18     -3.7799    11.0468     2.7608 H        1  JAND  0.0000
  52 H19     -3.8622    11.8344     4.3703 H        1  JAND  0.0000
  53 H20     -4.4054    12.7013     2.9191 H        1  JAND  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1   11 1 
   4    1   34 1 
   5    2    3 2 
   6    2   13 1 
   7    3    4 1 
   8    3   20 1 
   9    4    5 1 
  10    4    7 am
  11    5    6 1 
  12    5   35 1 
  13    6    7 1 
  14    6    8 1 
  15    6   36 1 
  16    7   33 2 
  17    8    9 1 
  18    8   10 1 
  19    8   37 1 
  20    9   38 1 
  21    9   39 1 
  22    9   40 1 
  23   10   50 1 
  24   11   12 1 
  25   12   51 1 
  26   12   52 1 
  27   12   53 1 
  28   13   14 1 
  29   14   15 2 
  30   14   19 am
  31   15   16 1 
  32   16   17 2 
  33   16   41 1 
  34   17   18 1 
  35   17   42 1 
  36   18   19 2 
  37   18   43 1 
  38   20   21 2 
  39   20   22 1 
  40   22   23 1 
  41   23   24 1 
  42   23   44 1 
  43   23   45 1 
  44   24   25 2 
  45   24   29 1 
  46   25   26 1 
  47   25   46 1 
  48   26   27 2 
  49   26   47 1 
  50   27   28 1 
  51   27   30 1 
  52   28   29 2 
  53   28   48 1 
  54   29   49 1 
  55   30   31 1 
  56   30   32 2 
@SUBSTRUCTURE
   1  JAND    1
@COMMENT
COMMENT P-NITROBENZYL 1BETA-METHOXYCARBAPENEM ESTER
@MOLECULE
JANMAM
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1       0.9782    18.6145     8.0182 P        1  JANM  1.2782
   2 O1       0.6541    17.1074     7.4705 O.3      1  JANM -0.5512
   3 O2       0.7957    18.5912     9.5252 O.3      1  JANM -0.9500
   4 O3       2.3188    19.0282     7.4358 O.3      1  JANM -0.9500
   5 O4      -2.3717    19.8254     6.2478 O.3      1  JANM -0.3370
   6 N1      -1.3226    19.0275     6.7152 N.2      1  JANM -0.5130
   7 C1       1.0340    16.8286     6.1412 C.3      1  JANM  0.2800
   8 C2      -0.3571    19.7112     7.2745 C.2      1  JANM  0.2568
   9 C3      -0.2369    21.1889     7.3784 C.2      1  JANM  0.0862
  10 C4      -0.5434    22.0206     6.2957 C.2      1  JANM -0.1500
  11 C5      -0.3996    23.4051     6.4115 C.2      1  JANM -0.1500
  12 C6       0.0611    23.9608     7.6050 C.2      1  JANM -0.1500
  13 C7       0.3841    23.1331     8.6803 C.2      1  JANM -0.1500
  14 C8       0.2400    21.7486     8.5666 C.2      1  JANM -0.1500
  15 H1      -0.8766    21.5896     5.3563 H        1  JANM  0.1500
  16 H2      -0.6371    24.0448     5.5670 H        1  JANM  0.1500
  17 H3       0.1809    25.0364     7.6948 H        1  JANM  0.1500
  18 H4       0.7586    23.5565     9.6080 H        1  JANM  0.1500
  19 H5       0.5047    21.1112     9.4093 H        1  JANM  0.1500
  20 H7       0.7679    17.6487     5.4689 H        1  JANM  0.0000
  21 H8       2.1115    16.6491     6.0952 H        1  JANM  0.0000
  22 H9       0.5155    15.9246     5.8116 H        1  JANM  0.0000
  23 H6      -3.0358    19.1537     6.0125 H        1  JANM  0.4000
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    8 1 
   5    2    7 1 
   6    5   23 1 
   7    5    6 1 
   8    6    8 2 
   9    7   20 1 
  10    7   21 1 
  11    7   22 1 
  12    8    9 1 
  13    9   10 2 
  14    9   14 1 
  15   10   11 1 
  16   10   15 1 
  17   11   12 2 
  18   11   16 1 
  19   12   13 1 
  20   12   17 1 
  21   13   14 2 
  22   13   18 1 
  23   14   19 1 
@SUBSTRUCTURE
   1  JANM    1
@COMMENT
COMMENT SODIUM METHYL (ALPHA(HYDROXYIMINO)BENZYL)PHOSPHONATE
@MOLECULE
JAPFAH
   28    30    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.7455     4.7092     1.8759 S.3      1  UNCH -0.3710
   2 C1       0.3305     4.9919     4.5064 C.3      1  UNCH  0.3001
   3 C2      -0.3825     4.4039     3.2923 C.3      1  UNCH  0.2300
   4 C3       1.5606     5.9704     2.7146 C.2      1  UNCH  0.6510
   5 N1       2.4360     6.8251     2.3078 N.2      1  UNCH -0.6210
   6 N2       1.1884     6.0272     4.0048 N.3      1  UNCH -0.4201
   7 C4       1.9210     6.9834     4.6128 C.2      1  UNCH  0.6156
   8 O1       1.9636     7.3042     5.7830 O.2      1  UNCH -0.5700
   9 C5       2.7195     7.5357     3.4634 C.2      1  UNCH  0.1854
  10 C6       3.5583     8.5675     3.6191 C.2      1  UNCH -0.1784
  11 C7       4.3762     9.1829     2.5641 C.2      1  UNCH  0.0284
  12 C8       5.0266     8.4274     1.5798 C.2      1  UNCH -0.1500
  13 C9       5.8169     9.0684     0.6153 C.2      1  UNCH  0.1330
  14 N3       6.4934     8.2722    -0.4145 N.2      1  UNCH  0.9070
  15 O2       7.0088     8.8799    -1.3645 O.3      1  UNCH -0.5200
  16 O3       6.5201     7.0416    -0.2717 O.2      1  UNCH -0.5200
  17 C10      5.9771    10.4595     0.6273 C.2      1  UNCH -0.1500
  18 C11      5.3458    11.2101     1.6172 C.2      1  UNCH -0.1500
  19 C12      4.5572    10.5747     2.5810 C.2      1  UNCH -0.1500
  20 H1       0.9614     4.2423     4.9983 H        1  UNCH  0.0000
  21 H2      -0.3594     5.3957     5.2534 H        1  UNCH  0.0000
  22 H3      -1.3163     4.9414     3.0986 H        1  UNCH  0.0000
  23 H4      -0.6025     3.3401     3.4129 H        1  UNCH  0.0000
  24 H5       3.6455     9.0254     4.6031 H        1  UNCH  0.1500
  25 H6       4.9150     7.3447     1.5642 H        1  UNCH  0.1500
  26 H7       6.5887    10.9658    -0.1165 H        1  UNCH  0.1500
  27 H8       5.4658    12.2909     1.6412 H        1  UNCH  0.1500
  28 H9       4.0730    11.1826     3.3440 H        1  UNCH  0.1500
@BOND
   1    1    3 1 
   2    1    4 1 
   3    2    3 1 
   4    2    6 1 
   5    2   20 1 
   6    2   21 1 
   7    3   22 1 
   8    3   23 1 
   9    4    5 2 
  10    4    6 am
  11    5    9 1 
  12    6    7 am
  13    7    8 2 
  14    7    9 1 
  15    9   10 2 
  16   10   11 1 
  17   10   24 1 
  18   11   12 1 
  19   11   19 2 
  20   12   13 2 
  21   12   25 1 
  22   13   14 1 
  23   13   17 1 
  24   14   15 1 
  25   14   16 2 
  26   17   18 2 
  27   17   26 1 
  28   18   19 1 
  29   18   27 1 
  30   19   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 2,3-DIHYDRO-6-(3-NITROBENZYLIDENE)IMADAZO(2,1-B)THIAZOL-5(6
@MOLECULE
JATBIP
   24    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.5094     0.0778     4.5172 N.2      1  UNCH -0.4500
   2 C1       1.2317     1.1373     4.7000 C.2      1  UNCH  0.7500
   3 O1       1.0277     2.0219     5.7151 O.3      1  UNCH -0.4300
   4 C2       1.8954     3.1545     5.8083 C.3      1  UNCH  0.2800
   5 O2       2.2731     1.4758     3.8920 O.3      1  UNCH -0.4300
   6 C3       2.5269     0.5764     2.8103 C.3      1  UNCH  0.2800
   7 H1       1.5843     3.7461     6.6738 H        1  UNCH  0.0000
   8 H2       1.8075     3.7797     4.9146 H        1  UNCH  0.0000
   9 H3       2.9297     2.8335     5.9647 H        1  UNCH  0.0000
  10 H4       3.3804     0.9621     2.2457 H        1  UNCH  0.0000
  11 H5       1.6639     0.5284     2.1388 H        1  UNCH  0.0000
  12 H6       2.7858    -0.4175     3.1885 H        1  UNCH  0.0000
  13 N1B     -0.5094    -0.0778     5.4658 N.2      1  UNCH -0.4500
  14 C1B     -1.2317    -1.1373     5.2830 C.2      1  UNCH  0.7500
  15 O1B     -1.0277    -2.0219     4.2679 O.3      1  UNCH -0.4300
  16 O2B     -2.2731    -1.4758     6.0910 O.3      1  UNCH -0.4300
  17 C2B     -1.8954    -3.1545     4.1747 C.3      1  UNCH  0.2800
  18 C3B     -2.5269    -0.5764     7.1727 C.3      1  UNCH  0.2800
  19 H1B     -1.5843    -3.7461     3.3092 H        1  UNCH  0.0000
  20 H2B     -1.8075    -3.7797     5.0684 H        1  UNCH  0.0000
  21 H3B     -2.9297    -2.8335     4.0183 H        1  UNCH  0.0000
  22 H4B     -3.3804    -0.9621     7.7373 H        1  UNCH  0.0000
  23 H5B     -1.6639    -0.5284     7.8442 H        1  UNCH  0.0000
  24 H6B     -2.7858     0.4175     6.7945 H        1  UNCH  0.0000
@BOND
   1    1    2 2 
   2    1   13 1 
   3    2    3 1 
   4    2    5 1 
   5    3    4 1 
   6    4    7 1 
   7    4    8 1 
   8    4    9 1 
   9    5    6 1 
  10    6   10 1 
  11    6   11 1 
  12    6   12 1 
  13   13   14 2 
  14   14   15 1 
  15   14   16 1 
  16   15   17 1 
  17   16   18 1 
  18   17   19 1 
  19   17   20 1 
  20   17   21 1 
  21   18   22 1 
  22   18   23 1 
  23   18   24 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT TETRAMETHOXYFORMALDAZINE
@MOLECULE
JATCOW
   14    15    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      15.4231     5.1345     4.3797 S.3      1  JATC -0.0800
   2 C1      16.2688     4.8652     5.8258 C.2      1  JATC  0.5021
   3 N1      15.6496     5.0934     6.9535 N.2      1  JATC -0.5653
   4 N2      13.5051     5.8494     7.6432 N.2      1  JATC -0.5660
   5 C2      12.3170     6.2556     7.1929 C.2      1  JATC  0.4700
   6 N3      11.9207     6.3693     5.9140 N.2      1  JATC -0.6200
   7 C3      12.7922     6.0587     4.9397 C.2      1  JATC  0.4100
   8 C4      14.0593     5.6227     5.3075 C.2      1  JATC  0.0400
   9 C5      14.3759     5.5335     6.6617 C.2      1  JATC  0.4832
  10 CL1     17.8896     4.3021     5.7691 CL       1  JATC -0.1240
  11 N4      12.3647     6.1879     3.6293 N.3      1  JATC -0.9000
  12 H1      11.5828     6.5243     7.9467 H        1  JATC  0.1500
  13 H2      12.8305     5.6122     2.9413 H        1  JATC  0.4000
  14 H3      11.3556     6.2589     3.5634 H        1  JATC  0.4000
@BOND
   1    1    8 1 
   2    1    2 1 
   3    2   10 1 
   4    2    3 2 
   5    3    9 1 
   6    4    9 1 
   7    4    5 2 
   8    5   12 1 
   9    5    6 am
  10    6    7 2 
  11    7   11 am
  12    7    8 1 
  13    8    9 2 
  14   11   14 1 
  15   11   13 1 
@SUBSTRUCTURE
   1  JATC    1
@COMMENT
COMMENT 7-AMINO-2-CHLORO(1,3)THIAZOLO(4,5-D)PYRIMIDINE
@MOLECULE
JATLOF
   36    36    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       5.6173     1.6947     0.2386 S.3      1  JATL -0.0800
   2 C1       4.4623     0.5379     0.7468 C.2      1  JATL  0.6361
   3 N1       3.2068     0.9056     0.6394 N.2      1  JATL -0.5653
   4 C2       3.1246     2.2059     0.1466 C.2      1  JATL  0.0462
   5 C3       4.3495     2.7837    -0.1368 C.2      1  JATL -0.1100
   6 N2       4.9591    -0.6585     1.2179 N.2      1  JATL -0.7747
   7 C4       4.1490    -1.6280     1.6767 C.2      1  JATL  1.2000
   8 N3       4.6849    -2.7790     2.1135 N.3      1  JATL -0.9667
   9 N4       2.8189    -1.5006     1.7234 N.3      1  JATL -0.9667
  10 C5       1.7807     2.8442    -0.0260 C.3      1  JATL  0.4110
  11 S2       0.8935     3.0652     1.5572 S.3      1  JATL -0.4600
  12 C6       2.0962     4.0711     2.4959 C.3      1  JATL  0.2300
  13 C7       2.3006     5.4658     1.9141 C.3      1  JATL  0.0610
  14 C8       3.5804     6.0708     2.4803 C.2      1  JATL  0.4390
  15 N5       3.4319     7.1183     3.3515 N.3      1  JATL -0.8500
  16 N6       4.6710     5.5194     2.0680 N.2      1  JATL -0.6380
  17 S3       6.1298     5.9847     2.5469 S.3      1  JATL  1.6260
  18 N7       6.4663     5.1707     3.9732 N.3      1  JATL -0.9780
  19 O1       7.1090     5.4748     1.6150 O.3      1  JATL -0.6500
  20 O2       6.1192     7.3815     2.9247 O.3      1  JATL -0.6500
  21 H1       4.5597     3.7744    -0.5196 H        1  JATL  0.1500
  22 H2       5.9576    -0.8030     1.2256 H        1  JATL  0.4500
  23 H3       5.6824    -2.9476     2.1051 H        1  JATL  0.4500
  24 H4       4.0969    -3.5246     2.4648 H        1  JATL  0.4500
  25 H5       2.1973    -2.2164     2.0687 H        1  JATL  0.4500
  26 H6       2.3986    -0.6252     1.3978 H        1  JATL  0.4500
  27 H7       1.8566     3.8038    -0.5456 H        1  JATL  0.0000
  28 H8       1.1640     2.1949    -0.6571 H        1  JATL  0.0000
  29 H9       1.7099     4.1670     3.5173 H        1  JATL  0.0000
  30 H10      3.0319     3.5109     2.5866 H        1  JATL  0.0000
  31 H11      2.4181     5.4500     0.8258 H        1  JATL  0.0000
  32 H12      1.4418     6.1066     2.1429 H        1  JATL  0.0000
  33 H13      4.2520     7.7251     3.4466 H        1  JATL  0.4000
  34 H14      2.5742     7.6607     3.2976 H        1  JATL  0.4000
  35 H15      6.4422     5.8442     4.7401 H        1  JATL  0.4200
  36 H16      7.3917     4.7510     3.8771 H        1  JATL  0.4200
@BOND
   1    1    5 1 
   2    1    2 1 
   3    2    6 am
   4    2    3 2 
   5    3    4 1 
   6    4   10 1 
   7    4    5 2 
   8    5   21 1 
   9    6   22 1 
  10    6    7 2 
  11    7    9 am
  12    7    8 am
  13    8   24 1 
  14    8   23 1 
  15    9   26 1 
  16    9   25 1 
  17   10   28 1 
  18   10   27 1 
  19   10   11 1 
  20   11   12 1 
  21   12   30 1 
  22   12   29 1 
  23   12   13 1 
  24   13   32 1 
  25   13   31 1 
  26   13   14 1 
  27   14   16 2 
  28   14   15 am
  29   15   34 1 
  30   15   33 1 
  31   16   17 1 
  32   17   20 1 
  33   17   19 1 
  34   17   18 1 
  35   18   36 1 
  36   18   35 1 
@SUBSTRUCTURE
   1  JATL    1
@COMMENT
COMMENT 3-(2-(DIAMINOMETHYLENEAMINO)-4-THIAZOLYLMETHYLTHIO)-N'-SULF
@MOLECULE
JATMEW
   38    38    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       5.6555    -3.0519     3.4049 S.3      1  UNCH -0.0800
   2 C1       4.3017    -3.7699     2.6017 C.2      1  UNCH  0.4621
   3 N1       3.1600    -3.1487     2.8140 N.2      1  UNCH -0.5653
   4 C2       3.3312    -2.0514     3.6472 C.2      1  UNCH  0.0462
   5 C3       4.6296    -1.8635     4.0805 C.2      1  UNCH -0.1100
   6 N2       4.3738    -4.8561     1.7790 N.3      1  UNCH -0.4950
   7 N3       5.3002    -5.8544     2.1834 N.3      1  UNCH -0.5290
   8 C4       5.9165    -6.4164     0.9797 C.3      1  UNCH  0.2700
   9 C5       4.6043    -6.8977     2.9441 C.3      1  UNCH  0.2700
  10 C6       2.1461    -1.2157     4.0061 C.3      1  UNCH  0.4110
  11 S2       1.5750    -0.1256     2.6551 S.3      1  UNCH -0.4600
  12 C7       3.0985     0.8094     2.2864 C.3      1  UNCH  0.2300
  13 C8       3.4843     1.7604     3.4124 C.3      1  UNCH  0.0610
  14 C9       4.8493     2.3653     3.1103 C.2      1  UNCH  0.4390
  15 N4       4.8514     3.6010     2.5141 N.3      1  UNCH -0.8500
  16 N5       5.8600     1.6378     3.4458 N.2      1  UNCH -0.6380
  17 S3       7.3665     2.0929     3.1384 S.3      1  UNCH  1.6260
  18 N6       8.3402     1.3116     4.2545 N.3      1  UNCH -0.9780
  19 O1       7.7856     1.5497     1.8675 O.3      1  UNCH -0.6500
  20 O2       7.5329     3.5022     3.4269 O.3      1  UNCH -0.6500
  21 H1       5.0212    -1.0929     4.7291 H        1  UNCH  0.1500
  22 H2       3.4592    -5.1725     1.4595 H        1  UNCH  0.4000
  23 H3       5.1793    -6.8731     0.3088 H        1  UNCH  0.0000
  24 H4       6.4503    -5.6371     0.4236 H        1  UNCH  0.0000
  25 H5       6.6575    -7.1772     1.2489 H        1  UNCH  0.0000
  26 H6       4.1540    -6.4803     3.8519 H        1  UNCH  0.0000
  27 H7       3.8127    -7.3805     2.3591 H        1  UNCH  0.0000
  28 H8       5.3125    -7.6680     3.2687 H        1  UNCH  0.0000
  29 H9       1.3118    -1.8780     4.2626 H        1  UNCH  0.0000
  30 H10      2.3454    -0.6119     4.8970 H        1  UNCH  0.0000
  31 H11      3.9085     0.1199     2.0300 H        1  UNCH  0.0000
  32 H12      2.9052     1.3911     1.3775 H        1  UNCH  0.0000
  33 H13      2.7409     2.5586     3.5196 H        1  UNCH  0.0000
  34 H14      3.5582     1.2456     4.3762 H        1  UNCH  0.0000
  35 H15      4.0190     4.1742     2.6080 H        1  UNCH  0.4000
  36 H16      5.7080     4.1474     2.6274 H        1  UNCH  0.4000
  37 H17      8.7495     0.4956     3.7990 H        1  UNCH  0.4200
  38 H18      9.0476     1.9671     4.5833 H        1  UNCH  0.4200
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    2    6 am
   5    3    4 1 
   6    4    5 2 
   7    4   10 1 
   8    5   21 1 
   9    6    7 1 
  10    6   22 1 
  11    7    8 1 
  12    7    9 1 
  13    8   23 1 
  14    8   24 1 
  15    8   25 1 
  16    9   26 1 
  17    9   27 1 
  18    9   28 1 
  19   10   11 1 
  20   10   29 1 
  21   10   30 1 
  22   11   12 1 
  23   12   13 1 
  24   12   31 1 
  25   12   32 1 
  26   13   14 1 
  27   13   33 1 
  28   13   34 1 
  29   14   15 am
  30   14   16 2 
  31   15   35 1 
  32   15   36 1 
  33   16   17 1 
  34   17   18 1 
  35   17   19 1 
  36   17   20 1 
  37   18   37 1 
  38   18   38 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-(2-N',N'-(DIMETHYLHYDRAZINO)-4-THIAZOLYLMETHYLTHIO)-N''-S
@MOLECULE
JAVGAO
   23    23    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       2.1791     0.6231     1.2604 S.3      1  JATV -0.0845
   2 O1       2.2659     3.3478     3.4050 O.3      1  JATV -0.5200
   3 O2       2.7715     1.7063     4.7895 O.2      1  JATV -0.5200
   4 N1       2.0038     1.3812    -0.2216 N.3      1  JATV -0.5570
   5 N2       2.9307     2.3618     3.7512 N.2      1  JATV  0.9070
   6 C1       3.7952     1.2190     1.7438 C.2      1  JATV  0.1015
   7 C2       4.0290     1.9755     2.8971 C.2      1  JATV  0.1330
   8 C3       5.3122     2.3993     3.2715 C.2      1  JATV -0.1500
   9 C4       6.3974     2.0589     2.4677 C.2      1  JATV -0.1500
  10 C5       6.1941     1.3059     1.3108 C.2      1  JATV -0.1500
  11 C6       4.9060     0.8877     0.9539 C.2      1  JATV -0.1500
  12 C7       1.4899     2.7579    -0.2388 C.3      1  JATV  0.2700
  13 H1       5.4660     2.9859     4.1743 H        1  JATV  0.1500
  14 H2       7.4011     2.3782     2.7396 H        1  JATV  0.1500
  15 H3       7.0407     1.0387     0.6815 H        1  JATV  0.1500
  16 H4       4.7756     0.2980     0.0479 H        1  JATV  0.1500
  17 H5       0.4334     2.7970     0.0504 H        1  JATV  0.0000
  18 H6       2.0565     3.3986     0.4463 H        1  JATV  0.0000
  19 H7       1.5960     3.2052    -1.2338 H        1  JATV  0.0000
  20 C7C      1.3661     0.6217    -1.3034 C.3      1  JATV  0.2700
  21 H5C      0.2950     0.4783    -1.1199 H        1  JATV  0.0000
  22 H6C      1.8303    -0.3656    -1.4119 H        1  JATV  0.0000
  23 H7C      1.4906     1.1279    -2.2675 H        1  JATV  0.0000
@BOND
   1    1    4 1 
   2    1    6 1 
   3    2    5 1 
   4    3    5 2 
   5    4   12 1 
   6    4   20 1 
   7    5    7 1 
   8    6    7 2 
   9    6   11 1 
  10    7    8 1 
  11    8    9 2 
  12    8   13 1 
  13    9   10 1 
  14    9   14 1 
  15   10   11 2 
  16   10   15 1 
  17   11   16 1 
  18   12   17 1 
  19   12   18 1 
  20   12   19 1 
  21   20   21 1 
  22   20   22 1 
  23   20   23 1 
@SUBSTRUCTURE
   1  JATV    1
@COMMENT
COMMENT N,N-DIMETHYL-O-NITROBENZENESULFENAMIDE
@MOLECULE
JAWJIA
   37    39    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       2.1715     2.0417    10.7477 N.3      1  UNCH -0.4900
   2 C1       1.9336     1.7930     9.4212 C.2      1  UNCH  0.5600
   3 N2       1.9446     2.7184     8.5078 N.2      1  UNCH -0.6210
   4 C2       2.2196     3.9748     8.9547 C.2      1  UNCH  0.2800
   5 C3       2.4617     4.3303    10.2200 C.2      1  UNCH  0.1234
   6 C4       2.4271     3.2966    11.2528 C.2      1  UNCH  0.6156
   7 N3       2.7318     5.6704    10.2971 N.3      1  UNCH -0.4691
   8 C5       2.6701     6.1993     8.9870 C.2      1  UNCH  0.6900
   9 N4       2.3233     5.0961     8.1677 N.3      1  UNCH -0.4691
  10 N5       1.6839     0.5069     9.0747 N.3      1  UNCH -0.8500
  11 O1       2.6078     3.5120    12.4443 O.2      1  UNCH -0.5700
  12 C6       3.0656     6.4060    11.4835 C.3      1  UNCH  0.3001
  13 O2       2.8733     7.3513     8.6443 O.2      1  UNCH -0.5700
  14 C7       2.2223     5.1844     6.7384 C.3      1  UNCH  0.5801
  15 C8       3.3310     4.4454     5.9785 C.3      1  UNCH  0.2800
  16 C9       2.6553     4.2182     4.6359 C.3      1  UNCH  0.2800
  17 C10      1.1854     4.0041     5.0078 C.3      1  UNCH  0.2800
  18 C11      0.7753     2.5312     5.0957 C.3      1  UNCH  0.2800
  19 O3       4.5365     5.1964     5.8371 O.3      1  UNCH -0.6800
  20 O4       2.8068     5.4278     3.8635 O.3      1  UNCH -0.6800
  21 O5       0.9723     4.6186     6.2996 O.3      1  UNCH -0.5600
  22 O6       1.6214     1.7901     5.9682 O.3      1  UNCH -0.6800
  23 H1       2.1014     1.2985    11.4240 H        1  UNCH  0.3700
  24 H2       1.7302     0.3536     8.0681 H        1  UNCH  0.4000
  25 H3       2.1774    -0.2105     9.5900 H        1  UNCH  0.4000
  26 H4       3.9827     5.9962    11.9162 H        1  UNCH  0.0000
  27 H5       3.2258     7.4607    11.2434 H        1  UNCH  0.0000
  28 H6       2.2459     6.3240    12.2029 H        1  UNCH  0.0000
  29 H7       2.2190     6.2449     6.4573 H        1  UNCH  0.0000
  30 H8       3.5796     3.4898     6.4488 H        1  UNCH  0.0000
  31 H9       3.1040     3.4059     4.0568 H        1  UNCH  0.0000
  32 H10      0.5217     4.5128     4.2996 H        1  UNCH  0.0000
  33 H11     -0.2483     2.4389     5.4733 H        1  UNCH  0.0000
  34 H12      0.8241     2.0632     4.1079 H        1  UNCH  0.0000
  35 H13      4.3481     5.8533     5.1348 H        1  UNCH  0.4000
  36 H14      2.4141     5.2651     2.9867 H        1  UNCH  0.4000
  37 H15      1.5576     2.2403     6.8435 H        1  UNCH  0.4000
@BOND
   1    1    2 am
   2    1    6 am
   3    1   23 1 
   4    2    3 2 
   5    2   10 am
   6    3    4 1 
   7    4    5 2 
   8    4    9 1 
   9    5    6 1 
  10    5    7 1 
  11    6   11 2 
  12    7    8 am
  13    7   12 1 
  14    8    9 am
  15    8   13 2 
  16    9   14 1 
  17   10   24 1 
  18   10   25 1 
  19   12   26 1 
  20   12   27 1 
  21   12   28 1 
  22   14   15 1 
  23   14   21 1 
  24   14   29 1 
  25   15   16 1 
  26   15   19 1 
  27   15   30 1 
  28   16   17 1 
  29   16   20 1 
  30   16   31 1 
  31   17   18 1 
  32   17   21 1 
  33   17   32 1 
  34   18   22 1 
  35   18   33 1 
  36   18   34 1 
  37   19   35 1 
  38   20   36 1 
  39   22   37 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 7-METHYL-8-OXO-7,8-DIHYDROGUANOSINE MONOHYDRATE
@MOLECULE
JAWMAV
   12    12    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       2.4997    -0.6430     2.0602 O.3      1  UNCH -0.6579
   2 N1       3.8576     2.4510     2.0603 N.3      1  UNCH -0.7792
   3 C1       3.5396     0.3595     2.0602 C.3      1  UNCH  0.2579
   4 C2       3.4242     1.4978     3.1011 C.3      1  UNCH  0.2096
   5 H1       4.5274    -0.1185     2.0601 H        1  UNCH  0.0000
   6 H2       2.4067     1.6758     3.4681 H        1  UNCH  0.0000
   7 H3       4.1014     1.4225     3.9563 H        1  UNCH  0.0000
   8 H4       3.3693     3.3452     2.0604 H        1  UNCH  0.3600
   9 H5       1.6638    -0.1467     2.0603 H        1  UNCH  0.4000
  10 C2G      3.4240     1.4979     1.0195 C.3      1  UNCH  0.2096
  11 H2G      2.4064     1.6760     0.6527 H        1  UNCH  0.0000
  12 H3G      4.1011     1.4227     0.1641 H        1  UNCH  0.0000
@BOND
   1    1    3 1 
   2    1    9 1 
   3    2    4 1 
   4    2    8 1 
   5    2   10 1 
   6    3    4 1 
   7    3    5 1 
   8    3   10 1 
   9    4    6 1 
  10    4    7 1 
  11   10   11 1 
  12   10   12 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 3-AZETIDINOL (AT 110 DEG.K)
@MOLECULE
JAWVEI
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       4.8885    -0.9639     5.9838 O.3      1  UNCH -0.6800
   2 O2       3.6598     0.9699     8.8200 O.3      1  UNCH -0.2960
   3 O3       6.2895     1.5865     6.4253 O.3      1  UNCH -0.6800
   4 C1       5.8404    -0.8853     8.1590 C.2      1  UNCH -0.2114
   5 C2       4.5429    -0.8845     7.3694 C.3      1  UNCH  0.5132
   6 C3       3.6583     0.3180     7.5392 C.3      1  UNCH -0.0470
   7 C4       4.3278     1.6432     7.7419 C.3      1  UNCH -0.0470
   8 C5       5.8242     1.6526     7.7786 C.3      1  UNCH  0.3750
   9 C6       6.4016     0.4660     8.5717 C.3      1  UNCH  0.1382
  10 C7       6.4354    -1.9961     8.5079 C.1      1  UNCH -0.1300
  11 C8       7.0267    -3.1026     8.8522 C.2      1  UNCH -0.0850
  12 C9       7.2915    -3.4805    10.2295 C.2      1  UNCH -0.1382
  13 C10      7.9131    -4.6396    10.5032 C.2      1  UNCH -0.3000
  14 C11      6.8550    -2.5551    11.3347 C.3      1  UNCH  0.1382
  15 H1       5.4209    -0.1655     5.7929 H        1  UNCH  0.4000
  16 H2       7.2580     1.6908     6.4534 H        1  UNCH  0.4000
  17 H3       3.9585    -1.7797     7.6113 H        1  UNCH  0.0000
  18 H4       2.7323     0.2649     6.9855 H        1  UNCH  0.1000
  19 H5       3.8830     2.5314     7.3182 H        1  UNCH  0.1000
  20 H6       6.1753     2.5966     8.2091 H        1  UNCH  0.0000
  21 H7       7.4921     0.4507     8.4483 H        1  UNCH  0.0000
  22 H8       6.1929     0.6105     9.6396 H        1  UNCH  0.0000
  23 H9       7.3356    -3.7842     8.0644 H        1  UNCH  0.1500
  24 H10      8.2339    -5.3218     9.7215 H        1  UNCH  0.1500
  25 H11      8.1190    -4.9427    11.5253 H        1  UNCH  0.1500
  26 H12      7.3490    -1.5816    11.2444 H        1  UNCH  0.0000
  27 H13      5.7702    -2.4043    11.3104 H        1  UNCH  0.0000
  28 H14      7.1048    -2.9551    12.3238 H        1  UNCH  0.0000
@BOND
   1    1    5 1 
   2    1   15 1 
   3    2    6 1 
   4    2    7 1 
   5    3    8 1 
   6    3   16 1 
   7    4    5 1 
   8    4    9 1 
   9    4   10 2 
  10    5    6 1 
  11    5   17 1 
  12    6    7 1 
  13    6   18 1 
  14    7    8 1 
  15    7   19 1 
  16    8    9 1 
  17    8   20 1 
  18    9   21 1 
  19    9   22 1 
  20   10   11 2 
  21   11   12 1 
  22   11   23 1 
  23   12   13 2 
  24   12   14 1 
  25   13   24 1 
  26   13   25 1 
  27   14   26 1 
  28   14   27 1 
  29   14   28 1 
@SUBSTRUCTURE
   1  UNCH    1
@COMMENT
COMMENT 5-(3-METHYLBUTA-1,3-DIENYLIDENE)-2,3-EPOXYCYCLOHEXANE-1,4-D
@MOLECULE
JAWZEM
   19    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 P1      -2.8584     1.5244     7.6687 P        1  JAWZ  1.2840
   2 O1      -2.7770     2.1463     6.2845 O.3      1  JAWZ -0.9500
   3 O2      -4.1747     0.9922     8.2108 O.3      1  JAWZ -0.9500
   4 N1      -2.8774     2.9770    10.1132 N.3      1  JAWZ  0.0332
   5 N2      -1.1367     3.4116     8.8174 N.2      1  JAWZ -0.5653
   6 N3      -0.7414    -0.0808     6.6551 N.3      1  JAWZ  0.0332
   7 N4      -1.3595    -0.5971     8.7165 N.2      1  JAWZ -0.5653
   8 C1      -2.2549     2.6964     8.9127 C.2      1  JAWZ -0.0055
   9 C2      -2.1343     3.8973    10.7901 C.2      1  JAWZ -0.3016
  10 C3      -1.0636     4.1512     9.9688 C.2      1  JAWZ  0.0772
  11 C4      -1.6030     0.2172     7.6925 C.2      1  JAWZ -0.0055
  12 C5      -0.3382    -1.4163     8.3115 C.2      1  JAWZ  0.0772
  13 C6       0.0631    -1.1137     7.0337 C.2      1  JAWZ -0.3016
  14 H1      -0.2390     4.8280    10.1433 H        1  JAWZ  0.1500
  15 H2      -2.4226     4.2736    11.7591 H        1  JAWZ  0.1500
  16 H3      -3.7442     2.5266    10.3785 H        1  JAWZ  0.2700
  17 H4       0.0537    -2.1815     8.9667 H        1  JAWZ  0.1500
  18 H5       0.8210    -1.5241     6.3849 H        1  JAWZ  0.1500
  19 H6      -0.7629     0.4341     5.7840 H        1  JAWZ  0.2700
@BOND
   1    1   11 1 
   2    1    8 1 
   3    1    3 1 
   4    1    2 1 
   5    4   16 1 
   6    4    9 1 
   7    4    8 am
   8    5   10 1 
   9    5    8 2 
  10    6   19 1 
  11    6   13 1 
  12    6   11 am
  13    7   12 1 
  14    7   11 2 
  15    9   15 1 
  16    9   10 2 
  17   10   14 1 
  18   12   17 1 
  19   12   13 2 
  20   13   18 1 
@SUBSTRUCTURE
   1  JAWZ    1
@COMMENT
COMMENT BIS(IMIDAZOL-2-YL)PHOSPHINIC ACID HEMIHYDRATE
@MOLECULE
JAZGOG
   30    33    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       3.1118     1.8927    26.0938 S.3      1  UNCH  1.3328
   2 O1       2.9757     1.8500    24.6547 O.3      1  UNCH -0.6500
   3 O2       3.4333     0.7157    26.8708 O.3      1  UNCH -0.6500
   4 O3       3.6681     4.3434    25.9553 O.3      1  UNCH -0.0650
   5 O4       5.4007     5.3997    27.9398 O.2      1  UNCH -0.5700
   6 O5       3.7855     5.1284    29.5146 O.3      1  UNCH -0.4300
   7 N1       4.1919     3.1461    26.5394 N.3      1  UNCH -0.4520
   8 C1       4.3169     4.9353    28.2647 C.2      1  UNCH  0.7200
   9 C2       3.4657     4.1266    27.3588 C.3      1  UNCH  0.2840
  10 C3       2.0780     3.6885    27.7618 C.3      1  UNCH  0.0950
  11 C4       1.1744     4.9468    27.7273 C.3      1  UNCH  0.0000
  12 C5       1.4668     5.6746    29.0509 C.3      1  UNCH  0.0000
  13 C6       2.4182     4.7372    29.8133 C.3      1  UNCH  0.2800
  14 C7       2.0969     3.3232    29.2783 C.3      1  UNCH  0.0000
  15 C8       0.7335     2.8296    29.8160 C.3      1  UNCH  0.0000
  16 C9       3.1432     2.2818    29.7094 C.3      1  UNCH  0.0000
  17 C10      1.6279     2.6151    26.7802 C.3      1  UNCH  0.1052
  18 H1       1.3864     5.5965    26.8705 H        1  UNCH  0.0000
  19 H2       0.1128     4.6794    27.6720 H        1  UNCH  0.0000
  20 H3       1.9123     6.6584    28.8697 H        1  UNCH  0.0000
  21 H4       0.5318     5.8193    29.6030 H        1  UNCH  0.0000