# compounds

entry: C10916
name: --- - 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol
formula: C8H13N3O
kcf:
ATOM        12
            1   C8y C    13.0375  -10.2083
            2   C8y C    13.0375  -11.0416
            3   C8y C    12.3171  -11.4541
            4   N5x N    11.6051  -11.0416
            5   C8y C    11.6051  -10.2083
            6   N5x N    12.3171   -9.7958
            7   N1c N    10.8862   -9.7963
            8   C1a C    10.1678  -10.2094
            9   C1a C    10.8855   -8.9672
            10  O1a O    13.7559   -9.7954
            11  C1a C    13.7559  -11.4545
            12  C1a C    12.3161  -12.2833
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     7   9 1
            7     3   4 2
            8     1  10 1
            9     4   5 1
            10    2  11 1
            11    5   6 2
            12    3  12 1


entry: C10917
name: --- - 7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane - PTCA
formula: C5H11NS5
kcf:
ATOM        11
            1   S3x S     0.3417    0.4583
            2   S3x S     1.1645    0.1375
            3   S3x S     1.5281   -0.5860
            4   S3x S     1.2101   -1.4026
            5   S3x S     0.4351   -1.6725
            6   C1x C    -0.3361    0.0933
            7   C1y C    -0.5628   -0.6311
            8   C1x C    -0.2452   -1.3550
            9   N1c N    -1.3172   -0.6734
            10  C1a C    -1.8774    0.0938
            11  C1a C    -1.7865   -1.4494
BOND        11
            1     1   6 1
            2     1   2 1
            3     6   7 1
            4     7   8 1
            5     3   4 1
            6     5   8 1
            7     7   9 1
            8     4   5 1
            9     9  10 1
            10    2   3 1
            11    9  11 1


entry: C10918
name: --- - Indeloxazine
formula: C14H17NO2
kcf:
ATOM        17
            1   C8x C    23.5347  -15.4505
            2   C8x C    23.5347  -16.8543
            3   C8y C    24.7542  -17.5526
            4   C8x C    24.7542  -14.7452
            5   C8y C    25.9649  -15.4510
            6   C8y C    25.9607  -16.8543
            7   C1x C    27.2944  -17.2899
            8   C2x C    28.1253  -16.1556
            9   C2x C    27.3012  -15.0237
            10  O2a O    24.7575  -18.9564
            11  C1b C    23.5496  -19.6574
            12  C1y C    22.3383  -18.9620
            13  C1x C    22.3383  -17.5716
            14  N1x N    21.1271  -16.8759
            15  C1x C    19.9191  -17.5771
            16  C1x C    19.9224  -18.9738
            17  O2x O    21.1337  -19.6693
BOND        19
            1     7   8 1
            2     8   9 2
            3     9   5 1
            4     4   1 2
            5     3  10 1
            6    10  11 1
            7     1   2 1
            8    11  12 1
            9     2   3 2
            10    3   6 1
            11    5   4 1
            12    5   6 2
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1


entry: C10919
name: --- - Mepanipyrim
formula: C14H13N3
kcf:
ATOM        17
            1   C8y C    18.1083  -12.9458
            2   C8x C    18.1083  -13.7750
            3   C8y C    17.3879  -14.1917
            4   N5x N    16.6718  -13.7750
            5   C8y C    16.6718  -12.9458
            6   N5x N    17.3879  -12.5333
            7   N1b N    15.9528  -12.5339
            8   C8y C    15.2345  -12.9469
            9   C8x C    15.2384  -13.7749
            10  C8x C    14.5200  -14.1921
            11  C8x C    13.8011  -13.7760
            12  C8x C    13.8005  -12.9468
            13  C8x C    14.5188  -12.5338
            14  C1a C    18.8226  -12.5330
            15  C3b C    17.3869  -15.0208
            16  C3b C    17.3859  -15.8500
            17  C1a C    17.3848  -16.6792
BOND        18
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 2
            5     8   9 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13   8 2
            11    1  14 1
            12    5   7 1
            13    3  15 1
            14    1   2 1
            15    7   8 1
            16   15  16 3
            17    2   3 2
            18   16  17 1


entry: C10920
name: --- - Glycidol
formula: C3H6O2
kcf:
ATOM        5
            1   C1y C    15.9584  -14.1541
            2   O2x O    15.2417  -14.5666
            3   C1x C    15.2465  -13.7370
            4   C1b C    16.6709  -13.7416
            5   O1a O    17.3834  -14.1541
BOND        5
            1     1   3 1
            2     3   2 1
            3     1   4 1
            4     1   2 1
            5     4   5 1


entry: C10921
name: --- - Butyl acrylate
formula: C7H12O2
kcf:
ATOM        9
            1   C2a C     1.9250   -5.9208
            2   C2b C     2.6417   -6.3375
            3   C7a C     3.3583   -5.9208
            4   O7a O     4.0750   -6.3375
            5   C1b C     4.7875   -5.9208
            6   C1b C     5.5042   -6.3375
            7   C1b C     6.2208   -5.9208
            8   C1a C     6.9375   -6.3375
            9   O7a O     3.3542   -5.0917
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 2
            5     6   7 1
            6     3   4 1
            7     7   8 1
            8     3   9 2


entry: C10922
name: --- - 2,3-Dimercaptopropane-1-sulfonic acid - DMPS
formula: C3H8O3S3
kcf:
ATOM        9
            1   S1a S    14.5125  -14.8542
            2   C1b C    15.2292  -14.4417
            3   C1c C    15.9458  -14.8584
            4   C1b C    16.6625  -14.4459
            5   S4a S    17.3750  -14.8625
            6   S1a S    15.9417  -15.6875
            7   O3c O    17.9583  -15.4500
            8   O3c O    16.7875  -15.4500
            9   O1d O    18.0875  -14.4500
BOND        8
            1     2   3 1
            2     1   2 1
            3     3   6 1
            4     5   7 2
            5     3   4 1
            6     5   8 2
            7     4   5 1
            8     5   9 1


entry: C10923
name: --- - 2-Nitrofluorene - NF
formula: C13H9NO2
kcf:
ATOM        16
            1   C8y C     6.0841   -6.4245
            2   C8y C     4.7151   -6.4589
            3   C8y C     6.1047   -7.2176
            4   C8x C     6.7599   -6.0107
            5   C8y C     4.7289   -7.2486
            6   C8x C     4.0254   -6.0762
            7   C1x C     5.4254   -7.6314
            8   C8x C     6.7944   -7.6003
            9   C8x C     7.4599   -6.3969
            10  C8x C     4.0530   -7.6555
            11  C8x C     3.3461   -6.4865
            12  C8y C     7.4737   -7.1865
            13  C8x C     3.3599   -7.2727
            14  N2b N     8.1703   -7.5693 #+
            15  O3a O     8.1877   -8.3941
            16  O0  O     8.8759   -7.1418 #-
BOND        18
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 2
            10    8  12 1
            11   10  13 2
            12   12  14 1
            13    5   7 1
            14    9  12 2
            15   11  13 1
            16   14  15 2
            17    1   2 1
            18   14  16 1


entry: C10924
name: --- - 9-Hydroxy-2-nitrofluorene - 9-OHNF
formula: C13H9NO3
kcf:
ATOM        17
            1   C8y C     5.0508   -3.3870
            2   C8y C     3.6818   -3.4214
            3   C8y C     5.0714   -4.1801
            4   C8x C     5.7266   -2.9732
            5   C8y C     3.6956   -4.2111
            6   C8x C     2.9921   -3.0387
            7   C1y C     4.3921   -4.5939
            8   C8x C     5.7611   -4.5628
            9   C8x C     6.4266   -3.3594
            10  C8x C     3.0197   -4.6180
            11  C8x C     2.3128   -3.4490
            12  C8y C     6.4404   -4.1490
            13  C8x C     2.3266   -4.2352
            14  N2b N     7.1370   -4.5318 #+
            15  O3a O     7.1544   -5.3566
            16  O0  O     7.8426   -4.1043 #-
            17  O1a O     4.3875   -5.4167
BOND        19
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 2
            10    8  12 1
            11   10  13 2
            12   12  14 1
            13    5   7 1
            14    9  12 2
            15   11  13 1
            16   14  15 2
            17    1   2 1
            18   14  16 1
            19    7  17 1


entry: C10925
name: --- - Acetochlor
formula: C14H20ClNO2
kcf:
ATOM        18
            1   C1b C     4.6543   -2.4801
            2   C5a C     3.9225   -2.0483
            3   X   Cl    5.3895   -2.0552
            4   N1c N     3.1943   -2.4801
            5   O5a O     3.9156   -1.4061
            6   C8y C     2.4591   -2.0517
            7   C8y C     1.7273   -2.4835
            8   C8y C     2.4591   -1.2061
            9   C8x C     0.9921   -2.0517
            10  C1b C     1.7617   -3.2980
            11  C8x C     1.7273   -0.7848
            12  C1a C     3.1874   -0.7848
            13  C8x C     0.9921   -1.2061
            14  C1a C     1.0612   -3.7405
            15  C1b C     3.1974   -3.3092
            16  O2a O     3.9176   -3.7190
            17  C1b C     3.9208   -4.5482
            18  C1a C     4.6410   -4.9621
BOND        18
            1     4   6 1
            2     6   7 2
            3     6   8 1
            4     7   9 1
            5     7  10 1
            6     8  11 2
            7     8  12 1
            8     9  13 2
            9    11  13 1
            10   10  14 1
            11    1   2 1
            12    4  15 1
            13    1   3 1
            14   15  16 1
            15    2   4 1
            16   16  17 1
            17    2   5 2
            18   17  18 1


entry: C10926
name: --- - Hexazinone
formula: C12H20N4O2
kcf:
ATOM        18
            1   C1x C    18.8208  -16.0375
            2   C1x C    18.8208  -15.2083
            3   C1x C    18.1004  -14.7916
            4   C1y C    17.3884  -15.2083
            5   C1x C    17.3884  -16.0375
            6   C1x C    18.1004  -16.4500
            7   N4y N    16.6709  -14.7962
            8   C8y C    16.6703  -13.9670
            9   N4y N    15.9514  -13.5550
            10  C8y C    15.2330  -13.9681
            11  N5x N    15.2337  -14.7972
            12  C8y C    15.9526  -15.2134
            13  O5x O    15.9583  -16.0458
            14  O5x O    17.3916  -13.5625
            15  C1a C    15.9583  -12.7291
            16  N1c N    14.5166  -13.5583
            17  C1a C    14.5208  -12.7291
            18  C1a C    13.8000  -13.9750
BOND        19
            1     5   6 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12   7 1
            8     4   7 1
            9     6   1 1
            10   12  13 2
            11    8  14 2
            12    1   2 1
            13    9  15 1
            14    2   3 1
            15   10  16 1
            16    3   4 1
            17   16  17 1
            18    4   5 1
            19   16  18 1


entry: C10927
name: --- - Irgarol 1051
formula: C11H19N5S
kcf:
ATOM        17
            1   C1y C     2.6667  -11.2208
            2   C1x C     1.9458  -10.8042
            3   C1x C     1.9506  -11.6380
            4   N5x N     4.1000  -12.0500
            5   C8y C     4.1000  -11.2208
            6   N5x N     4.8204  -10.8042
            7   C8y C     5.5365  -11.2208
            8   N5x N     5.5365  -12.0500
            9   C8y C     4.8204  -12.4625
            10  N1b N     3.3833  -10.8042
            11  N1b N     6.2458  -10.8042
            12  C1d C     6.9625  -11.2208
            13  C1a C     7.6792  -10.8042
            14  S2a S     4.8167  -13.2875
            15  C1a C     4.1000  -13.7000
            16  C1a C     6.9583  -12.0500
            17  C1a C     7.6792  -11.6375
BOND        18
            1     8   9 2
            2     9   4 1
            3     1   3 1
            4     5  10 1
            5    10   1 1
            6     3   2 1
            7     7  11 1
            8    11  12 1
            9     1   2 1
            10   12  13 1
            11    4   5 2
            12    9  14 1
            13    5   6 1
            14   14  15 1
            15    6   7 2
            16   12  16 1
            17    7   8 1
            18   12  17 1


entry: C10928
name: --- - Alachlor
formula: C14H20ClNO2
kcf:
ATOM        18
            1   C1b C     6.3960   -3.9051
            2   C5a C     5.6767   -3.4816
            3   X   Cl    7.1187   -3.4885
            4   N1c N     4.9568   -3.9051
            5   O5a O     5.6698   -2.6686
            6   C8y C     4.2341   -3.4850
            7   C8y C     3.5106   -3.9085
            8   C8y C     4.2341   -2.6519
            9   C8x C     2.7879   -3.4850
            10  C1b C     3.5450   -4.7105
            11  C8x C     3.5106   -2.2348
            12  C1b C     4.9499   -2.2348
            13  C8x C     2.7879   -2.6519
            14  C1a C     2.8570   -5.1488
            15  C1b C     4.9599   -4.7217
            16  O2a O     5.6718   -5.1273
            17  C1a C     5.6750   -5.9440
            18  C1a C     4.9492   -1.4223
BOND        18
            1     4   6 1
            2     6   7 2
            3     6   8 1
            4     7   9 1
            5     7  10 1
            6     8  11 2
            7     8  12 1
            8     9  13 2
            9    11  13 1
            10   10  14 1
            11    1   2 1
            12    4  15 1
            13    1   3 1
            14   15  16 1
            15    2   4 1
            16   16  17 1
            17    2   5 2
            18   12  18 1


entry: C10929
name: --- - Benalaxyl
formula: C20H23NO3
kcf:
ATOM        24
            1   C1b C     5.5710   -3.4343
            2   C5a C     4.8517   -3.0108
            3   N1c N     4.1318   -3.4343
            4   O5a O     4.8448   -2.1978
            5   C8y C     3.4091   -3.0142
            6   C8y C     2.6856   -3.4377
            7   C8y C     3.4091   -2.1811
            8   C8x C     1.9629   -3.0142
            9   C1a C     2.7200   -4.2397
            10  C8x C     2.6856   -1.7640
            11  C1a C     4.1249   -1.7640
            12  C8x C     1.9629   -2.1811
            13  C1c C     4.1349   -4.2509
            14  C7a C     4.8468   -4.6565
            15  O7a O     4.8500   -5.4732
            16  C8y C     6.2890   -3.0279
            17  C8x C     6.9964   -3.4462
            18  C8x C     7.7143   -3.0398
            19  C8x C     7.7213   -2.2149
            20  C8x C     7.0104   -1.7963
            21  C8x C     6.2925   -2.2027
            22  C1a C     3.4224   -4.6668
            23  O7a O     5.5593   -4.2405
            24  C1a C     4.1372   -5.8885
BOND        25
            1    10  12 1
            2     1   2 1
            3     3  13 1
            4    13  14 1
            5     2   3 1
            6    14  15 1
            7     2   4 2
            8     1  16 1
            9     3   5 1
            10    5   6 2
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20    7  10 2
            21   13  22 1
            22    7  11 1
            23   14  23 2
            24    8  12 2
            25   15  24 1


entry: C10930
name: --- - Metamitron - Goltix
formula: C10H10N4O
kcf:
ATOM        15
            1   C8y C    17.0553  -12.7367
            2   C8y C    17.0553  -14.1256
            3   N4y N    18.2673  -14.8236
            4   C8y C    19.4650  -14.1256
            5   N5x N    19.4650  -12.7367
            6   N5x N    18.2673  -12.0456
            7   O5x O    15.8537  -14.8243
            8   C8y C    15.8537  -12.0451
            9   N1a N    18.2708  -16.2143
            10  C8x C    15.8519  -10.6404
            11  C8x C    14.6386   -9.9419
            12  C8x C    13.4270  -10.6435
            13  C8x C    13.4288  -12.0483
            14  C8x C    14.6422  -12.7467
            15  C1a C    20.6813  -14.8245
BOND        16
            1     1   2 1
            2     2   7 2
            3     2   3 1
            4     3   4 1
            5     4   5 2
            6     1   8 1
            7     5   6 1
            8     6   1 2
            9     3   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    4  15 1


entry: C10931
name: --- - Butachlor
formula: C17H26ClNO2
kcf:
ATOM        21
            1   C1b C     6.0585   -4.0676
            2   C5a C     5.3392   -3.6441
            3   X   Cl    6.7812   -3.6510
            4   N1c N     4.6193   -4.0676
            5   O5a O     5.3323   -2.8311
            6   C8y C     3.8966   -3.6475
            7   C8y C     3.1731   -4.0710
            8   C8y C     3.8966   -2.8144
            9   C8x C     2.4504   -3.6475
            10  C1b C     3.2075   -4.8730
            11  C8x C     3.1731   -2.3973
            12  C1b C     4.6124   -2.3973
            13  C8x C     2.4504   -2.8144
            14  C1a C     2.5195   -5.3113
            15  C1b C     4.6224   -4.8842
            16  O2a O     5.3343   -5.2898
            17  C1b C     5.3375   -6.1065
            18  C1a C     4.6117   -1.5848
            19  C1b C     6.0536   -6.5162
            20  C1b C     6.0568   -7.3412
            21  C1a C     6.7729   -7.7509
BOND        21
            1     6   8 1
            2     7   9 1
            3     7  10 1
            4     8  11 2
            5     8  12 1
            6     9  13 2
            7    11  13 1
            8    10  14 1
            9     1   2 1
            10    4  15 1
            11    1   3 1
            12   15  16 1
            13    2   4 1
            14   16  17 1
            15    2   5 2
            16   12  18 1
            17   17  19 1
            18    4   6 1
            19   19  20 1
            20    6   7 2
            21   20  21 1


entry: C10932
name: --- - Carpropamid
formula: C15H18Cl3NO
kcf:
ATOM        20
            1   C1z C    18.1125  -14.2000
            2   C1z C    18.5292  -13.4833
            3   C1y C    18.9396  -14.2067
            4   C8y C    15.2625  -14.2083
            5   C8x C    15.2625  -15.0333
            6   C8x C    14.5463  -15.4458
            7   C8y C    13.8343  -15.0333
            8   C8x C    13.8343  -14.2083
            9   C8x C    14.5463  -13.7958
            10  C1c C    15.9750  -13.7958
            11  N1b N    16.6875  -14.2041
            12  C5a C    17.4000  -13.7916
            13  X   Cl   13.1195  -15.4453
            14  C1a C    15.9732  -12.9708
            15  O5a O    17.3982  -12.9666
            16  C1a C    19.6508  -14.6248
            17  X   Cl   18.1208  -12.7666
            18  X   Cl   18.9458  -12.7666
            19  C1b C    17.7585  -14.9451
            20  C1a C    18.2268  -15.6243
BOND        21
            1     4  10 1
            2     3   2 1
            3    10  11 1
            4    11  12 1
            5    12   1 1
            6     1   2 1
            7     7  13 1
            8     4   5 2
            9    10  14 1
            10    5   6 1
            11   12  15 2
            12    6   7 2
            13    3  16 1
            14    7   8 1
            15    2  17 1
            16    8   9 2
            17    2  18 1
            18    9   4 1
            19    1  19 1
            20    1   3 1
            21   19  20 1


entry: C10933
name: --- - Amidosulfuron
formula: C9H15N5O7S2
kcf:
ATOM        23
            1   C8y C     5.7792  -11.8375
            2   N5x N     5.7792  -12.6667
            3   C8y C     6.4995  -13.0792
            4   C8x C     7.2157  -12.6667
            5   C8y C     7.2157  -11.8375
            6   N5x N     6.4995  -11.4208
            7   N1b N     5.0625  -11.4208
            8   C5a C     4.3458  -11.8333
            9   N1b N     3.6292  -11.4167
            10  S4a S     2.9125  -11.8292
            11  N1c N     2.2000  -11.4125
            12  C1a C     1.4833  -11.8250
            13  O2a O     7.9250  -11.4208
            14  C1a C     8.6417  -11.8333
            15  O2a O     6.4958  -13.9042
            16  C1a C     7.2125  -14.3167
            17  O5a O     4.3417  -12.6625
            18  S4a S     2.2000  -10.5875
            19  C1a C     1.4833  -10.1792
            20  O3c O     2.1958   -9.7583
            21  O3c O     2.9125  -10.1708
            22  O3c O     2.3250  -12.4125
            23  O3c O     3.5000  -12.4125
BOND        23
            1     5   6 2
            2    11  12 1
            3     6   1 1
            4     5  13 1
            5    13  14 1
            6     1   7 1
            7     3  15 1
            8     1   2 2
            9    15  16 1
            10    7   8 1
            11    8  17 2
            12    2   3 1
            13   11  18 1
            14    8   9 1
            15   18  19 1
            16    3   4 2
            17   18  20 2
            18    9  10 1
            19   18  21 2
            20    4   5 1
            21   10  22 2
            22   10  11 1
            23   10  23 2


entry: C10934
name: --- - 2,6-Dichlorobenzamide - DCB
formula: C7H5Cl2NO
kcf:
ATOM        11
            1   C8y C    15.5472  -14.9431
            2   C8x C    15.5427  -15.7707
            3   C8x C    16.2623  -16.1920
            4   C8x C    16.9820  -15.7773
            5   C8y C    16.9828  -14.9476
            6   C8y C    16.2675  -14.5347
            7   C5a C    16.2729  -13.7070
            8   N1a N    16.9921  -13.2911
            9   O5a O    15.5558  -13.2848
            10  X   Cl   17.7052  -14.5418
            11  X   Cl   14.8297  -14.5297
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     5  10 1
            10    4   5 1
            11    1  11 1


entry: C10935
name: --- - N,N-Diethyl-m-toluamide - Diethyltoluamide - DEET
formula: C12H17NO
kcf:
ATOM        14
            1   N1c N    22.9607  -16.2923
            2   C1b C    22.9538  -17.6944
            3   C1a C    24.1653  -18.4051
            4   C1b C    24.1796  -15.6009
            5   C8x C    18.1205  -16.2923
            6   C8x C    18.1205  -17.6944
            7   C8y C    19.3315  -18.3990
            8   C8x C    20.5426  -17.6944
            9   C8y C    20.5426  -16.2923
            10  C8x C    19.3315  -15.5948
            11  C5a C    21.7490  -15.5948
            12  O5a O    21.7477  -14.1929
            13  C1a C    19.3334  -19.8010
            14  C1a C    25.3823  -16.3075
BOND        14
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     2   3 1
            8     9  11 1
            9    11   1 1
            10    4   1 1
            11   11  12 2
            12    7  13 1
            13    1   2 1
            14    4  14 1


entry: C10936
name: --- - N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide - DEGA
formula: C21H27N3O2
kcf:
ATOM        26
            1   C8y C     5.0000   -8.2584
            2   C8y C     5.0041   -7.4292
            3   C8x C     4.2876   -7.0089
            4   C8x C     3.5669   -7.4220
            5   C8x C     3.5627   -8.2512
            6   C8y C     4.2792   -8.6673
            7   C8y C     8.5791   -9.4917
            8   C8x C     8.5791   -8.6625
            9   C8x C     7.8588   -8.2500
            10  C8y C     7.1426   -8.6625
            11  C8x C     7.1426   -9.4917
            12  C8x C     7.8588   -9.9084
            13  C5a C     6.4333   -8.2542
            14  N1b N     5.7166   -8.6667
            15  C1a C     4.2751   -9.4964
            16  C1a C     5.7248   -7.0161
            17  O5a O     6.4323   -7.4250
            18  N1b N     9.2958   -9.9084
            19  C5a C    10.0125   -9.4959
            20  C1b C    10.7291   -9.9125
            21  N1c N    11.4458   -9.5000
            22  C1b C    12.1583   -9.9167
            23  C1a C    12.8750   -9.5042
            24  O5a O    10.0143   -8.6667
            25  C1b C    11.4476   -8.6709
            26  C1a C    12.1630   -8.2599
BOND        27
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13   18  19 1
            14    7   8 2
            15   19  20 1
            16    8   9 1
            17   20  21 1
            18    9  10 2
            19   21  22 1
            20   10  11 1
            21   22  23 1
            22   11  12 2
            23   19  24 2
            24   12   7 1
            25   21  25 1
            26    6   1 1
            27   25  26 1


entry: C10937
name: --- - Bensulfuron methyl - Methyl bensulfuron
formula: C16H18N4O7S
kcf:
ATOM        28
            1   C8x C     0.7750  -12.2834
            2   C8x C     0.7750  -13.1125
            3   C8x C     1.4954  -13.5292
            4   C8x C     1.4954  -11.8709
            5   C8y C     2.2116  -12.2834
            6   C8y C     2.2080  -13.1125
            7   C1b C     2.9249  -13.5322
            8   C7a C     2.9320  -11.8739
            9   O7a O     3.6488  -12.2895
            10  S4a S     3.6414  -13.1165
            11  N1b N     4.3544  -13.5385
            12  C1a C     4.3693  -11.8845
            13  O5a O     5.0824  -12.3024
            14  C5a C     5.0705  -13.1291
            15  N1b N     5.7811  -13.5549
            16  N5x N     6.5113  -12.3229
            17  C8y C     6.4956  -13.1454
            18  N5x N     7.2007  -13.5723
            19  C8y C     7.9214  -13.1725
            20  C8x C     7.9370  -12.3500
            21  C8y C     7.2320  -11.9273
            22  O7a O     2.9250  -11.0417
            23  O2a O     8.6375  -13.5875
            24  C1a C     9.3542  -13.1709
            25  O2a O     7.2375  -11.1000
            26  C1a C     7.9584  -10.6959
            27  O3c O     2.9167  -12.7000
            28  O3c O     4.3542  -12.6959
BOND        29
            1     5   6 1
            2    13  14 2
            3    14  15 1
            4    15  17 1
            5     6   7 1
            6     7  10 1
            7     9   8 1
            8     8   5 1
            9     5   4 2
            10    4   1 1
            11   16  17 1
            12   17  18 2
            13   18  19 1
            14   19  20 2
            15   20  21 1
            16   21  16 2
            17    8  22 2
            18    1   2 2
            19   19  23 1
            20   10  11 1
            21   23  24 1
            22   11  14 1
            23   21  25 1
            24   12   9 1
            25   25  26 1
            26    2   3 1
            27   10  27 2
            28    3   6 2
            29   10  28 2


entry: C10938
name: --- - N,N-Diethylphenylacetamide - DEPA
formula: C12H17NO
kcf:
ATOM        14
            1   C8x C     2.5542  -12.3709
            2   C8x C     2.5542  -13.2000
            3   C8x C     3.2745  -13.6167
            4   C8x C     3.9865  -13.2000
            5   C8y C     3.9865  -12.3709
            6   C8x C     3.2745  -11.9584
            7   C1b C     4.7000  -11.9584
            8   C5a C     5.4167  -12.3667
            9   N1c N     6.1333  -11.9542
            10  C1b C     6.8500  -12.3625
            11  C1a C     7.5667  -11.9500
            12  C1b C     6.1315  -11.1250
            13  C1a C     6.8493  -10.7068
            14  O5a O     5.4185  -13.1959
BOND        14
            1     5   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11    9  12 1
            12    6   1 1
            13   12  13 1
            14    8  14 2


entry: C10939
name: --- - N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4- dimethoxyphenyl)benzamide - EMTDB
formula: C19H20F3NO3
kcf:
ATOM        26
            1   C8y C     3.2708  -10.6542
            2   C8y C     3.2708  -11.4833
            3   C8x C     3.9912  -11.9000
            4   C8y C     4.7074  -11.4833
            5   C8x C     4.7074  -10.6542
            6   C8x C     3.9912  -10.2417
            7   C8y C     5.4221  -11.8995
            8   C8x C     5.4213  -12.7246
            9   C8y C     6.1403  -13.1366
            10  C8x C     6.8586  -12.7236
            11  C8x C     6.8580  -11.8944
            12  C8y C     6.1390  -11.4783
            13  C5a C     6.1363  -10.6491
            14  N1c N     6.8536  -10.2343
            15  O5a O     5.4163  -10.2390
            16  C1b C     7.5736  -10.6444
            17  C1a C     6.8509   -9.4051
            18  C1a C     8.2909  -10.2296
            19  C1d C     6.1409  -13.9658
            20  O2a O     2.5524  -10.2413
            21  C1a C     1.8336  -10.6534
            22  O2a O     2.5524  -11.9004
            23  C1a C     1.8336  -11.4841
            24  X   F     6.1333  -14.7917
            25  X   F     6.8542  -14.3792
            26  X   F     5.4167  -14.3750
BOND        27
            1     6   1 2
            2    12  13 1
            3    13  14 1
            4     4   7 1
            5    13  15 2
            6     1   2 1
            7    14  16 1
            8     2   3 2
            9    14  17 1
            10    3   4 1
            11   16  18 1
            12    4   5 2
            13    9  19 1
            14    5   6 1
            15    1  20 1
            16    7   8 2
            17   20  21 1
            18    8   9 1
            19    2  22 1
            20    9  10 2
            21   22  23 1
            22   10  11 1
            23   19  24 1
            24   11  12 2
            25   19  25 1
            26   12   7 1
            27   19  26 1


entry: C10940
name: --- - Epicainide
formula: C21H26N2O2
kcf:
ATOM        25
            1   C8y C     6.2671  -14.5906
            2   C8x C     6.2602  -15.4191
            3   C8x C     6.9758  -15.8377
            4   C8x C     7.6982  -15.4278
            5   C8x C     7.7014  -14.5974
            6   C8x C     6.9858  -14.1788
            7   C1y C     6.9754  -11.6939
            8   C1x C     7.7671  -11.9063
            9   C1x C     8.2195  -11.2174
            10  C1x C     7.7001  -10.5782
            11  N1y N     6.9312  -10.8696
            12  C8x C     4.1059  -15.8228
            13  C8x C     4.8289  -15.4138
            14  C8y C     4.8324  -14.5817
            15  C8x C     4.1185  -14.1642
            16  C8x C     3.3990  -14.5752
            17  C8x C     3.3899  -15.4017
            18  C1d C     5.5529  -14.1754
            19  C5a C     5.5465  -13.3471
            20  N1b N     6.2621  -12.9327
            21  C1b C     6.2596  -12.1037
            22  O5a O     4.8266  -12.9357
            23  C1b C     6.2359  -10.4179
            24  C1a C     6.2398   -9.5905
            25  O1a O     5.5422  -15.0045
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4    12  13 2
            5    13  14 1
            6    14  15 2
            7    15  16 1
            8    16  17 2
            9    17  12 1
            10    4   5 2
            11   14  18 1
            12    7   8 1
            13   18  19 1
            14    8   9 1
            15   19  20 1
            16    9  10 1
            17   20  21 1
            18   21   7 1
            19   10  11 1
            20   19  22 2
            21   11   7 1
            22   11  23 1
            23    5   6 1
            24   23  24 1
            25   18   1 1
            26    6   1 2
            27   18  25 1


entry: C10941
name: --- - Furalaxyl
formula: C17H19NO4
kcf:
ATOM        22
            1   O2x O     6.8844  -12.1803
            2   C8y C     6.1932  -12.6329
            3   C8x C     6.4087  -13.4336
            4   C8x C     7.2374  -13.4721
            5   C8x C     7.5303  -12.6951
            6   C8y C     3.9876  -12.2763
            7   C8y C     3.9986  -11.4409
            8   C8x C     3.2780  -11.0094
            9   C8x C     2.5482  -11.4170
            10  C8x C     2.5337  -12.2502
            11  C8y C     3.2501  -12.6815
            12  N1c N     4.7004  -12.7078
            13  C5a C     5.4284  -12.3038
            14  C1a C     3.2357  -13.5205
            15  C1c C     4.6835  -13.5445
            16  C1a C     3.9513  -13.9520
            17  C7a C     5.4025  -13.9760
            18  C1a C     4.7300  -11.0353
            19  O7a O     5.3892  -14.8149
            20  O7a O     6.0215  -13.6331
            21  C1a C     4.6599  -15.2202
            22  O5a O     5.4420  -11.4706
BOND        23
            1     5   1 1
            2     2   3 2
            3     1   2 1
            4    11   6 1
            5     6  12 1
            6    12  13 1
            7    11  14 1
            8    12  15 1
            9    15  16 1
            10   15  17 1
            11    6   7 2
            12    7   8 1
            13    7  18 1
            14    8   9 2
            15   17  19 1
            16    9  10 1
            17   17  20 2
            18   10  11 2
            19    3   4 1
            20   19  21 1
            21    4   5 2
            22   13  22 2
            23   13   2 1


entry: C10942
name: --- - Inabenfide
formula: C19H15ClN2O2
kcf:
ATOM        24
            1   C8y C     6.8500  -13.0083
            2   C8x C     6.8458  -13.8375
            3   C8x C     7.5624  -14.2578
            4   C8x C     8.2831  -13.8447
            5   C8x C     8.2873  -13.0155
            6   C8x C     7.5707  -12.5994
            7   C8y C     5.4167  -11.3500
            8   C8y C     6.1333  -11.7667
            9   C8x C     6.8510  -11.3517
            10  C8y C     6.8520  -10.5242
            11  C8x C     6.1353  -10.1117
            12  C8x C     5.4177  -10.5225
            13  C8x C     1.8375  -11.7667
            14  N5x N     1.8375  -12.5958
            15  C8x C     2.5579  -13.0083
            16  C8x C     3.2740  -12.5958
            17  C8y C     3.2740  -11.7667
            18  C8x C     2.5579  -11.3500
            19  C5a C     3.9875  -11.3500
            20  N1b N     4.7042  -11.7667
            21  O5a O     3.9867  -10.5208
            22  C1c C     6.1323  -12.5958
            23  X   Cl    7.5711  -10.1126
            24  O1a O     5.4132  -13.0075
BOND        26
            1    12   7 1
            2     6   1 1
            3     1   2 2
            4     2   3 1
            5     3   4 2
            6     4   5 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  17 1
            11   17  18 2
            12   18  13 1
            13    5   6 2
            14   17  19 1
            15    7   8 2
            16   19  20 1
            17   20   7 1
            18    8   9 1
            19   19  21 2
            20    9  10 2
            21    8  22 1
            22   10  11 1
            23   10  23 1
            24   11  12 2
            25   22  24 1
            26   22   1 1


entry: C10943
name: --- - Chlorimuron ethyl
formula: C15H15ClN4O6S
kcf:
ATOM        27
            1   C8x C     1.4260  -10.7958
            2   C8x C     1.4260  -11.6250
            3   C8x C     2.1463  -12.0417
            4   C8y C     2.8625  -11.6250
            5   C8y C     2.8625  -10.7958
            6   C8x C     2.1463  -10.3833
            7   C7a C     3.5760  -10.3833
            8   O7a O     4.2885  -10.7958
            9   O7a O     3.5718   -9.5542
            10  C1b C     5.0010  -10.3833
            11  C1a C     5.7135  -10.7958
            12  C8y C     6.4333  -12.0417
            13  N5x N     6.4292  -12.8667
            14  C8y C     7.1416  -13.2828
            15  C8x C     7.8581  -12.8739
            16  C8y C     7.8623  -12.0489
            17  N5x N     7.1499  -11.6328
            18  X   Cl    8.5708  -11.6292
            19  O2a O     7.1333  -14.1042
            20  C1a C     7.8458  -14.5167
            21  N1b N     4.2958  -11.6292
            22  C5a C     5.0083  -12.0417
            23  N1b N     5.7208  -11.6292
            24  O5a O     5.0042  -12.8667
            25  S4a S     3.5792  -12.0375
            26  O3c O     2.9917  -12.6208
            27  O3c O     4.1625  -12.6208
BOND        28
            1     4   5 1
            2     7   9 2
            3    12  13 2
            4    13  14 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  12 1
            9     5   6 2
            10   16  18 1
            11    6   1 1
            12   14  19 1
            13   19  20 1
            14    8  10 1
            15    5   7 1
            16   21  22 1
            17   10  11 1
            18   22  23 1
            19   23  12 1
            20    1   2 2
            21   22  24 2
            22    7   8 1
            23   21  25 1
            24   25   4 1
            25    2   3 1
            26   25  26 2
            27    3   4 2
            28   25  27 2


entry: C10944
name: --- - Isobutylphendienamide
formula: C16H21NO
kcf:
ATOM        18
            1   C8x C     0.5125  -12.1708
            2   C8x C     0.5125  -13.0000
            3   C8x C     1.2329  -13.4167
            4   C8x C     1.9490  -13.0000
            5   C8y C     1.9490  -12.1708
            6   C8x C     1.2329  -11.7583
            7   C1b C     2.6625  -11.7625
            8   C2b C     3.3792  -12.1750
            9   C2b C     4.0958  -11.7667
            10  C2b C     4.8125  -12.1792
            11  C2b C     5.5292  -11.7708
            12  C5a C     6.2417  -12.1833
            13  N1b N     6.9583  -11.7750
            14  C1b C     7.6750  -12.1875
            15  C1c C     8.3917  -11.7792
            16  C1a C     9.1083  -12.1917
            17  O5a O     6.2399  -13.0125
            18  C1a C     8.3935  -10.9500
BOND        18
            1     8   9 2
            2     3   4 2
            3     9  10 1
            4     4   5 1
            5    10  11 2
            6     5   6 2
            7    11  12 1
            8     6   1 1
            9    12  13 1
            10   13  14 1
            11    5   7 1
            12   14  15 1
            13    1   2 2
            14   15  16 1
            15    7   8 1
            16   12  17 2
            17    2   3 1
            18   15  18 1


entry: C10945
name: --- - Caffeic aldehyde - 3,4-Dihydroxycinnamaldehyde - Caffeyl aldehyde
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C    17.9900  -19.2500
            2   C8x C    17.9900  -20.6500
            3   C8x C    19.2024  -21.3500
            4   C8y C    20.4149  -20.6500
            5   C8y C    20.4149  -19.2500
            6   C8x C    19.2024  -18.5500
            7   O1a O    21.6460  -21.3610
            8   O1a O    21.6460  -18.5390
            9   C2b C    16.7776  -18.5500
            10  C2b C    15.5821  -19.2404
            11  C4a C    14.3947  -18.5549
            12  O4a O    14.3947  -17.1549
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2


entry: C10946
name: --- - Metsulfuron methyl
formula: C14H15N5O6S
kcf:
ATOM        26
            1   N5x N     5.8865  -13.0650
            2   C8y C     6.6032  -13.4816
            3   N5x N     7.3208  -13.0667
            4   C8y C     7.3218  -12.2392
            5   N5x N     6.6052  -11.8267
            6   C8y C     5.8875  -12.2375
            7   O2a O     8.0365  -11.8191
            8   C1a C     6.5990  -14.3108
            9   C8x C     0.8750  -11.8292
            10  C8x C     0.8750  -11.0000
            11  C8x C     1.5954  -10.5833
            12  C8y C     2.3115  -11.0000
            13  C8y C     2.3115  -11.8292
            14  C8x C     1.5954  -12.2417
            15  S4a S     3.0250  -12.2375
            16  N1b N     3.7375  -11.8250
            17  C5a C     4.4542  -12.2333
            18  N1b N     5.1708  -11.8208
            19  C7a C     3.0292  -10.5917
            20  O7a O     3.7375  -11.0125
            21  O7a O     3.0250   -9.7625
            22  O3c O     2.4333  -12.8292
            23  O3c O     3.4333  -12.9583
            24  O5a O     4.4500  -13.0625
            25  C1a C     4.4542  -10.5958
            26  C1a C     8.7458  -12.2375
BOND        27
            1    12  13 1
            2    13  14 2
            3    14   9 1
            4     4   7 1
            5    13  15 1
            6     1   2 1
            7    15  16 1
            8     2   8 1
            9    16  17 1
            10    2   3 2
            11   17  18 1
            12    3   4 1
            13   12  19 1
            14    4   5 2
            15   19  20 1
            16    5   6 1
            17   19  21 2
            18    6   1 2
            19   15  22 2
            20   15  23 2
            21    9  10 2
            22   17  24 2
            23   18   6 1
            24   10  11 1
            25   20  25 1
            26   11  12 2
            27    7  26 1


entry: C10947
name: --- - Metalaxyl
formula: C15H21NO4
kcf:
ATOM        20
            1   C1b C     6.5377   -5.0801
            2   C5a C     5.8184   -4.6566
            3   N1c N     5.0985   -5.0801
            4   O5a O     5.8115   -3.8436
            5   C8y C     4.3758   -4.6600
            6   C8y C     3.6523   -5.0835
            7   C8y C     4.3758   -3.8269
            8   C8x C     2.9296   -4.6600
            9   C1a C     3.6867   -5.8855
            10  C8x C     3.6523   -3.4098
            11  C1a C     5.0916   -3.4098
            12  C8x C     2.9296   -3.8269
            13  C1c C     5.1016   -5.8967
            14  C7a C     5.8135   -6.3023
            15  O7a O     5.8167   -7.1190
            16  O2a O     7.2557   -4.6737
            17  C1a C     4.3891   -6.3126
            18  O7a O     6.5260   -5.8863
            19  C1a C     5.1039   -7.5343
            20  C1a C     7.9666   -5.0923
BOND        20
            1    10  12 1
            2     1   2 1
            3     3  13 1
            4    13  14 1
            5     2   3 1
            6    14  15 1
            7     2   4 2
            8     1  16 1
            9     3   5 1
            10    5   6 2
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14    7  10 2
            15   13  17 1
            16    7  11 1
            17   14  18 2
            18    8  12 2
            19   15  19 1
            20   16  20 1


entry: C10948
name: --- - Metazachlor
formula: C14H16ClN3O
kcf:
ATOM        19
            1   N4y N     5.7157  -13.1665
            2   N5x N     6.4291  -12.7564
            3   C8x C     7.0383  -13.3084
            4   C8x C     6.7055  -14.0570
            5   C8x C     5.8865  -13.9719
            6   C8x C     2.8500  -11.5084
            7   C8x C     2.8500  -10.6792
            8   C8x C     3.5704  -10.2667
            9   C8y C     4.2865  -10.6792
            10  C8y C     4.2865  -11.5084
            11  C8y C     3.5704  -11.9250
            12  N1c N     5.0000  -11.9250
            13  C5a C     5.7167  -11.5084
            14  C1b C     6.4333  -11.9250
            15  X   Cl    7.1500  -11.5084
            16  C1b C     4.9992  -12.7542
            17  O5a O     5.7167  -10.6792
            18  C1a C     5.0055  -10.2672
            19  C1a C     3.5714  -12.7542
BOND        20
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11   6 1
            5    10  12 1
            6     1   2 1
            7    12  13 1
            8     2   3 2
            9    13  14 1
            10    3   4 1
            11   14  15 1
            12    4   5 2
            13   12  16 1
            14   16   1 1
            15    5   1 1
            16   13  17 2
            17    6   7 2
            18    9  18 1
            19    7   8 1
            20   11  19 1


entry: C10949
name: --- - Nicosulfuron
formula: C15H18N6O6S
kcf:
ATOM        28
            1   C8y C     5.8875  -12.2500
            2   N5x N     5.8833  -13.0792
            3   C8y C     6.5999  -13.4994
            4   C8x C     7.3206  -13.0864
            5   C8y C     7.3248  -12.2572
            6   N5x N     6.6082  -11.8411
            7   C8x C     0.8750  -11.0042
            8   C8x C     0.8750  -11.8333
            9   N5x N     1.5954  -12.2458
            10  C8x C     1.5954  -10.5875
            11  C8y C     2.3115  -11.0042
            12  C8y C     2.3080  -11.8333
            13  S4a S     3.0249  -12.2489
            14  N1b N     3.7411  -11.8394
            15  O5a O     3.7446  -11.0103
            16  C5a C     3.0319  -10.5906
            17  N1c N     3.0292   -9.7625
            18  C1a C     2.3125   -9.3542
            19  C1a C     3.7417   -9.3458
            20  O3c O     2.4292  -12.8333
            21  O3c O     3.6042  -12.8333
            22  C5a C     4.4542  -12.2500
            23  N1b N     5.1708  -11.8375
            24  O2a O     8.0375  -11.8417
            25  C1a C     8.7500  -12.2542
            26  O2a O     6.5958  -14.3208
            27  C1a C     7.3125  -14.7292
            28  O5a O     4.4500  -13.0792
BOND        29
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    15  16 2
            5    16  11 1
            6     3   4 2
            7    16  17 1
            8     7   8 2
            9    17  18 1
            10    8   9 1
            11   17  19 1
            12    9  12 2
            13   13  20 2
            14   11  10 2
            15   13  21 2
            16   10   7 1
            17   14  22 1
            18    4   5 1
            19   22  23 1
            20   23   1 1
            21    5   6 2
            22    5  24 1
            23    6   1 1
            24   24  25 1
            25    3  26 1
            26    1   2 2
            27   26  27 1
            28    2   3 1
            29   22  28 2


entry: C10950
name: --- - Prosulfuron
formula: C15H16F3N5O4S
kcf:
ATOM        28
            1   C8y C    11.2958   -8.6541
            2   N5x N    11.2917   -9.4791
            3   C8y C    12.0041   -9.9036
            4   N5x N    12.7248   -9.4863
            5   C8y C    12.7289   -8.6613
            6   N5x N    12.0124   -8.2452
            7   C8x C     6.2750   -7.4041
            8   C8x C     6.2750   -8.2375
            9   C8x C     6.9954   -8.6500
            10  C8x C     6.9954   -6.9875
            11  C8y C     7.7157   -7.4041
            12  C8y C     7.7080   -8.2375
            13  S4a S     8.4290   -8.6530
            14  N1b N     9.1494   -8.2436
            15  C1b C     9.1530   -7.4102
            16  C1b C     8.4361   -6.9905
            17  O3c O     7.8333   -9.2333
            18  O3c O     9.0042   -9.2333
            19  C5a C     9.8583   -8.6541
            20  N1b N    10.5792   -8.2416
            21  O2a O    13.4458   -8.2416
            22  O5a O     9.8542   -9.4791
            23  C1d C     9.8625   -6.9875
            24  X   F    10.5833   -7.4041
            25  X   F     9.8583   -6.1541
            26  X   F    10.5833   -6.5666
            27  C1a C    14.1628   -8.6498
            28  C1a C    11.9989  -10.7286
BOND        29
            1    12  13 1
            2    13  14 1
            3    15  16 1
            4    16  11 1
            5     3   4 2
            6    13  17 2
            7     7   8 2
            8    13  18 2
            9     8   9 1
            10   14  19 1
            11    9  12 2
            12   19  20 1
            13   20   1 1
            14   11  10 2
            15    5  21 1
            16   10   7 1
            17    4   5 1
            18    5   6 2
            19   19  22 2
            20    6   1 1
            21   15  23 1
            22   23  24 1
            23    1   2 2
            24   23  25 1
            25    2   3 1
            26   23  26 1
            27   21  27 1
            28   11  12 1
            29    3  28 1


entry: C10951
name: --- - N-(Methylisothiazolin-5-ylidene)phenylacetamide - ITOPA
formula: C20H16ClF3N2O2S
kcf:
ATOM        29
            1   C8y C     7.5684  -12.5030
            2   C8x C     7.5642  -11.6739
            3   C8x C     8.2808  -11.2536
            4   C8y C     9.0015  -11.6667
            5   C8x C     9.0057  -12.4958
            6   C8x C     8.2891  -12.9119
            7   O2a O     6.8517  -12.9155
            8   C1d C     9.7181  -11.2464
            9   X   F     9.7101  -10.4197
            10  X   F    10.4397  -11.6578
            11  X   F    10.4309  -10.8364
            12  C8y C     1.8343  -11.6747
            13  C8y C     1.1209  -11.2646
            14  C8y C     0.5062  -11.8206
            15  N5x N     0.8424  -12.5716
            16  S2x S     1.6648  -12.4841
            17  C8y C     4.7000  -11.6750
            18  C8x C     4.7000  -12.5042
            19  C8x C     5.4204  -12.9208
            20  C8y C     6.1365  -12.5042
            21  C8x C     6.1365  -11.6750
            22  C8x C     5.4204  -11.2625
            23  C1b C     3.9833  -11.2625
            24  C5a C     3.2667  -11.6750
            25  N1c N     2.5500  -11.2625
            26  C1a C    -0.3052  -11.6465
            27  X   Cl    1.0290  -10.4402
            28  C1a C     2.5499  -10.4333
            29  O5a O     3.2667  -12.5042
BOND        31
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     8   9 1
            5     8  10 1
            6     8  11 1
            7     1   2 2
            8     7   1 1
            9     2   3 1
            10    4   8 1
            11    3   4 2
            12   17  18 2
            13   18  19 1
            14   19  20 2
            15   20  21 1
            16   21  22 2
            17   22  17 1
            18   17  23 1
            19   23  24 1
            20   24  25 1
            21   25  12 1
            22   14  26 1
            23   13  27 1
            24   12  13 2
            25   25  28 1
            26   13  14 1
            27   24  29 2
            28   14  15 2
            29   15  16 1
            30   16  12 1
            31   20   7 1


entry: C10952
name: --- - Rimsulfuron
formula: C14H17N5O7S2
kcf:
ATOM        28
            1   C8y C     5.8833  -11.9250
            2   N5x N     5.8792  -12.7542
            3   C8y C     6.5957  -13.1703
            4   C8x C     7.3123  -12.7614
            5   C8y C     7.3164  -11.9322
            6   N5x N     6.6041  -11.5119
            7   C8x C     0.8833  -10.6792
            8   C8x C     0.8833  -11.5042
            9   N5x N     1.5995  -11.9208
            10  C8x C     1.5995  -10.2667
            11  C8y C     2.3157  -10.6792
            12  C8y C     2.3122  -11.5042
            13  S4a S     3.0290  -11.9239
            14  N1b N     3.7411  -11.5103
            15  S4a S     3.0361  -10.2697
            16  O3c O     2.4333  -12.5042
            17  O3c O     3.6042  -12.5042
            18  C5a C     4.4542  -11.9250
            19  N1b N     5.1667  -11.5083
            20  O2a O     8.0292  -11.5125
            21  C1a C     8.7375  -11.9292
            22  O2a O     6.5917  -13.9875
            23  C1a C     7.3042  -14.4000
            24  O5a O     4.4500  -12.7542
            25  O3c O     2.3125   -9.8500
            26  C1b C     3.7417  -10.6792
            27  C1a C     4.4583  -10.2667
            28  O3c O     3.6125   -9.6750
BOND        29
            1    12  13 1
            2    13  14 1
            3    15  11 1
            4     2   3 1
            5    13  16 2
            6     3   4 2
            7    13  17 2
            8     7   8 2
            9    14  18 1
            10    8   9 1
            11   18  19 1
            12   19   1 1
            13    9  12 2
            14    5  20 1
            15   11  10 2
            16   20  21 1
            17   10   7 1
            18    3  22 1
            19    4   5 1
            20   22  23 1
            21    5   6 2
            22   18  24 2
            23    6   1 1
            24   15  25 2
            25   15  26 1
            26    1   2 2
            27   26  27 1
            28   11  12 1
            29   15  28 2


entry: C10953
name: --- - Metolachlor
formula: C15H22ClNO2
kcf:
ATOM        19
            1   C8y C     4.0270  -12.1227
            2   C8x C     3.3079  -11.7098
            3   C8x C     3.3032  -10.8813
            4   C8x C     4.0211  -10.4677
            5   C8y C     4.7402  -10.8806
            6   C8y C     4.7413  -11.7070
            7   C1b C     4.0279  -12.9497
            8   C1a C     3.3133  -13.3658
            9   C1a C     5.4555  -10.4622
            10  N1c N     5.4609  -12.1190
            11  C5a C     6.1796  -11.7023
            12  C1c C     5.4675  -12.9461
            13  O5a O     6.1750  -10.8717
            14  C1b C     6.8992  -12.1143
            15  X   Cl    7.6142  -11.6956
            16  C1a C     4.7489  -13.3627
            17  C1b C     6.1871  -13.3580
            18  O2a O     6.1881  -14.1866
            19  C1a C     5.4730  -14.6054
BOND        19
            1     3   4 2
            2     6  10 1
            3     4   5 1
            4    10  11 1
            5     5   6 2
            6    10  12 1
            7     6   1 1
            8    11  13 2
            9    11  14 1
            10    1   7 1
            11   14  15 1
            12    1   2 2
            13   12  16 1
            14    7   8 1
            15   12  17 1
            16    2   3 1
            17   17  18 1
            18    5   9 1
            19   18  19 1


entry: C10954
name: --- - Naproanilide
formula: C19H17NO2
kcf:
ATOM        22
            1   C8y C     7.2146  -12.2948
            2   C8x C     7.9271  -12.7115
            3   C8x C     8.6448  -12.2965
            4   C8x C     8.6458  -11.4690
            5   C8x C     7.9291  -11.0565
            6   C8x C     7.2156  -11.4673
            7   C8x C     1.4792  -11.4542
            8   C8x C     1.4792  -12.2833
            9   C8x C     2.1995  -12.7000
            10  C8x C     2.1995  -11.0417
            11  C8y C     2.9115  -11.4542
            12  C8y C     2.9080  -12.2833
            13  C8x C     3.6249  -12.7030
            14  C8x C     4.3453  -12.2894
            15  C8y C     4.3488  -11.4603
            16  C8x C     3.6319  -11.0447
            17  O2a O     5.0625  -11.0500
            18  C1c C     5.7792  -11.4625
            19  C5a C     5.7774  -12.2917
            20  C1a C     6.4985  -11.0512
            21  O5a O     5.0578  -12.7068
            22  N1b N     6.4951  -12.7099
BOND        24
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     1   2 2
            5     2   3 1
            6    11  12 1
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16  11 1
            12    3   4 2
            13   15  17 1
            14    7   8 2
            15   17  18 1
            16    8   9 1
            17   18  19 1
            18    9  12 2
            19   18  20 1
            20   11  10 2
            21   19  21 2
            22   10   7 1
            23   19  22 1
            24   22   1 1


entry: C10955
name: --- - Sulfometuron methyl
formula: C15H16N4O5S
kcf:
ATOM        25
            1   C8y C     6.2417  -12.2417
            2   N5x N     6.9583  -11.8292
            3   C8y C     7.6760  -12.2400
            4   C8x C     7.6770  -13.0674
            5   C8y C     6.9603  -13.4841
            6   N5x N     6.2427  -13.0691
            7   C8x C     1.2292  -11.8333
            8   C8x C     1.2292  -11.0042
            9   C8x C     1.9495  -10.5875
            10  C8y C     2.6657  -11.0042
            11  C8y C     2.6657  -11.8333
            12  C8x C     1.9495  -12.2458
            13  C7a C     3.3792  -10.5875
            14  O7a O     4.0958  -11.0042
            15  O7a O     3.3750   -9.7583
            16  S4a S     3.3792  -12.2417
            17  N1b N     4.0958  -11.8292
            18  O3c O     2.7875  -12.8333
            19  O3c O     3.9667  -12.8333
            20  C5a C     4.8125  -12.2417
            21  N1b N     5.5292  -11.8292
            22  O5a O     4.8083  -13.0708
            23  C1a C     8.3917  -11.8292
            24  C1a C     4.8125  -10.5875
            25  C1a C     6.9542  -14.3167
BOND        26
            1     6   1 2
            2    10  13 1
            3    13  14 1
            4     1   2 1
            5    13  15 2
            6     2   3 2
            7    11  16 1
            8     3   4 1
            9    16  17 1
            10    4   5 2
            11   16  18 2
            12    5   6 1
            13   16  19 2
            14    7   8 2
            15   17  20 1
            16    8   9 1
            17   20  21 1
            18   21   1 1
            19    9  10 2
            20   20  22 2
            21   10  11 1
            22    3  23 1
            23   11  12 2
            24   14  24 1
            25   12   7 1
            26    5  25 1


entry: C10956
name: --- - Oxycarboxin
formula: C12H13NO4S
kcf:
ATOM        18
            1   C8y C    15.2375  -14.3875
            2   C8x C    15.2417  -15.2166
            3   C8x C    14.5251  -15.6369
            4   C8x C    13.8044  -15.2238
            5   C8x C    13.8002  -14.3947
            6   C8x C    14.5168  -13.9786
            7   C1x C    18.8208  -13.1666
            8   C1x C    18.8208  -13.9958
            9   S2x S    18.1005  -14.4083
            10  C2y C    17.3843  -13.9958
            11  C2y C    17.3843  -13.1666
            12  O2x O    18.1005  -12.7500
            13  C1a C    16.6654  -12.7505
            14  C5a C    16.6667  -14.4000
            15  N1b N    15.9583  -13.9833
            16  O5a O    16.6599  -15.2291
            17  O3c O    17.6958  -15.1250
            18  O3c O    18.6958  -14.9958
BOND        19
            1     5   6 2
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12   7 1
            8     6   1 1
            9    11  13 1
            10   10  14 1
            11    1   2 2
            12   14  15 1
            13   15   1 1
            14    2   3 1
            15   14  16 2
            16    3   4 2
            17    9  17 2
            18    4   5 1
            19    9  18 2


entry: C10957
name: --- - Thifensulfuron methyl
formula: C12H13N5O6S2
kcf:
ATOM        25
            1   C8y C     2.2293  -11.8278
            2   C8y C     2.2247  -11.0026
            3   S2x S     1.4383  -10.7491
            4   C8x C     0.9554  -11.4202
            5   C8x C     1.4458  -12.0859
            6   C8y C     5.8042  -12.2458
            7   N5x N     5.8000  -13.0750
            8   C8y C     6.5166  -13.4953
            9   N5x N     7.2373  -13.0822
            10  C8y C     7.2414  -12.2530
            11  N5x N     6.5249  -11.8369
            12  S4a S     2.9374  -12.2447
            13  N1b N     3.6578  -11.8353
            14  O3c O     2.3458  -12.8292
            15  O3c O     3.5208  -12.8292
            16  C5a C     4.3708  -12.2458
            17  N1b N     5.0875  -11.8333
            18  O2a O     7.9542  -11.8375
            19  C1a C     8.6667  -12.2500
            20  O5a O     4.3667  -13.0750
            21  C1a C     6.5083  -14.3208
            22  C7a C     2.9333  -10.5833
            23  O7a O     3.6500  -11.0000
            24  C1a C     4.3667  -10.5833
            25  O7a O     2.9292   -9.7542
BOND        26
            1     1  12 1
            2    12  13 1
            3     2   3 1
            4    12  14 2
            5     3   4 1
            6    12  15 2
            7     4   5 2
            8    13  16 1
            9     5   1 1
            10   16  17 1
            11   17   6 1
            12    6   7 2
            13   10  18 1
            14    7   8 1
            15   18  19 1
            16    8   9 2
            17   16  20 2
            18    9  10 1
            19    8  21 1
            20   10  11 2
            21    2  22 1
            22   11   6 1
            23   22  23 1
            24   23  24 1
            25    1   2 2
            26   22  25 2


entry: C10958
name: --- - Prinomide
formula: C15H13N3O2
kcf:
ATOM        20
            1   C8y C    26.1600  -18.2322
            2   C8x C    26.5253  -16.8094
            3   C8x C    27.9251  -16.8110
            4   C8x C    28.4274  -18.1215
            5   N4y N    27.3339  -18.9954
            6   C8y C    20.1156  -18.9479
            7   C8x C    20.1156  -20.3496
            8   C8x C    18.8976  -21.0540
            9   C8x C    17.6870  -20.3496
            10  C8x C    17.6870  -18.9479
            11  C8x C    18.8976  -18.2505
            12  N1b N    21.3272  -18.2505
            13  C5a C    22.5387  -18.9408
            14  C1c C    23.7433  -18.2434
            15  C5a C    24.9549  -18.9337
            16  O5a O    22.5417  -20.3426
            17  O5a O    24.8880  -20.3355
            18  C1a C    27.3324  -20.3955
            19  C3b C    23.7402  -16.8416
            20  N3a N    23.7363  -15.4399
BOND        21
            1     9  10 1
            2    10  11 2
            3    11   6 1
            4     6  12 1
            5     1   2 2
            6    12  13 1
            7     2   3 1
            8    13  14 1
            9     3   4 2
            10   14  15 1
            11   15   1 1
            12    4   5 1
            13   13  16 2
            14    5   1 1
            15   15  17 2
            16    6   7 2
            17    5  18 1
            18   14  19 1
            19    7   8 1
            20    8   9 2
            21   19  20 3


entry: C10959
name: --- - Thenylchlor - NSK-850
formula: C16H18ClNO2S
kcf:
ATOM        21
            1   C8y C     4.5967   -6.0467
            2   C8y C     5.4193   -6.0256
            3   C8x C     5.6923   -6.8011
            4   C8x C     5.0433   -7.3010
            5   S2x S     4.3636   -6.8363
            6   C8x C     1.7333   -4.3876
            7   C8x C     1.7333   -3.5584
            8   C8x C     2.4537   -3.1459
            9   C8y C     3.1698   -3.5584
            10  C8y C     3.1698   -4.3876
            11  C8y C     2.4537   -4.8042
            12  N1c N     3.8833   -4.8042
            13  C5a C     4.6000   -4.3876
            14  C1b C     5.3166   -4.8042
            15  X   Cl    6.0333   -4.3876
            16  C1b C     3.8825   -5.6334
            17  O5a O     4.6000   -3.5584
            18  C1a C     3.8888   -3.1464
            19  C1a C     2.4547   -5.6334
            20  O2a O     6.1292   -5.6125
            21  C1a C     6.8417   -6.0208
BOND        22
            1     9  10 1
            2    10  11 2
            3    11   6 1
            4    10  12 1
            5     1   2 2
            6    12  13 1
            7     2   3 1
            8    13  14 1
            9     3   4 2
            10   14  15 1
            11    4   5 1
            12   12  16 1
            13   16   1 1
            14    5   1 1
            15   13  17 2
            16    6   7 2
            17    9  18 1
            18    7   8 1
            19   11  19 1
            20    2  20 1
            21    8   9 2
            22   20  21 1


entry: C10960
name: --- - Triforine
formula: C10H14Cl6N4O2
kcf:
ATOM        22
            1   C1x C    11.4568   -8.5562
            2   C1x C    12.1685   -8.9734
            3   N1y N    12.8865   -8.5642
            4   C1x C    12.8907   -7.7413
            5   C1x C    12.1790   -7.3241
            6   N1y N    11.4630   -7.7298
            7   C1c C    10.7518   -7.3117
            8   C1c C    13.5988   -8.9804
            9   N1b N    10.7582   -6.4868
            10  C4a C    11.4759   -6.0798
            11  C1d C    10.0342   -7.7187
            12  N1b N    13.5945   -9.8053
            13  C1d C    14.3154   -8.5717
            14  X   Cl    9.3158   -7.3063
            15  X   Cl    9.3114   -8.1295
            16  X   Cl   10.0196   -8.5446
            17  O4a O    11.4823   -5.2549
            18  X   Cl   15.0195   -8.1440
            19  X   Cl   15.0735   -8.9018
            20  X   Cl   14.3381   -7.7396
            21  C4a C    12.8746  -10.2088
            22  O4a O    12.8641  -11.0338
BOND        22
            1     7  11 1
            2     5   6 1
            3     8  12 1
            4     6   1 1
            5     8  13 1
            6    11  14 1
            7     6   7 1
            8    11  15 1
            9     1   2 1
            10   11  16 1
            11    3   8 1
            12   10  17 2
            13    2   3 1
            14   13  18 1
            15    7   9 1
            16   13  19 1
            17    3   4 1
            18   13  20 1
            19    9  10 1
            20   12  21 1
            21    4   5 1
            22   21  22 2


entry: C10961
name: --- - Triasulfuron
formula: C14H16ClN5O5S
kcf:
ATOM        26
            1   C8y C    12.5042   -8.5667
            2   N5x N    12.5000   -9.3958
            3   C8y C    13.2166   -9.8161
            4   N5x N    13.9373   -9.4030
            5   C8y C    13.9414   -8.5739
            6   N5x N    13.2249   -8.1578
            7   C8x C     7.4917   -7.3208
            8   C8x C     7.4917   -8.1500
            9   C8x C     8.2120   -8.5625
            10  C8x C     8.2120   -6.9042
            11  C8y C     8.9282   -7.3208
            12  C8y C     8.9247   -8.1500
            13  S4a S     9.6415   -8.5655
            14  N1b N    10.3619   -8.1561
            15  O2a O     9.6486   -6.9072
            16  O3c O     9.0458   -9.1500
            17  O3c O    10.2250   -9.1500
            18  C5a C    11.0750   -8.5667
            19  N1b N    11.7917   -8.1542
            20  O2a O    14.6542   -8.1583
            21  O5a O    11.0708   -9.3958
            22  C1b C    10.3625   -7.3208
            23  C1b C    11.0792   -6.9042
            24  X   Cl   11.7958   -7.3208
            25  C1a C    13.2125  -10.6411
            26  C1a C    15.3704   -8.5677
BOND        27
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    15  11 1
            5     2   3 1
            6    13  16 2
            7     3   4 2
            8    13  17 2
            9     7   8 2
            10   14  18 1
            11    8   9 1
            12   18  19 1
            13   19   1 1
            14    9  12 2
            15    5  20 1
            16   11  10 2
            17   10   7 1
            18    4   5 1
            19   18  21 2
            20    5   6 2
            21   15  22 1
            22    6   1 1
            23   22  23 1
            24   23  24 1
            25    3  25 1
            26    1   2 2
            27   20  26 1


entry: C10962
name: --- - Tribenuron methyl - Tribenuron-methyl
formula: C15H17N5O6S
kcf:
ATOM        27
            1   C8y C     9.1708   -5.9791
            2   N5x N     9.1666   -6.8083
            3   C8y C     9.8832   -7.2286
            4   N5x N    10.6039   -6.8155
            5   C8y C    10.6081   -5.9863
            6   N5x N     9.8915   -5.5702
            7   S4a S     6.3082   -5.9780
            8   N1b N     7.0244   -5.5686
            9   O3c O     5.7125   -6.5625
            10  O3c O     6.8875   -6.5625
            11  C5a C     7.7375   -5.9791
            12  N1c N     8.4541   -5.5666
            13  O2a O    11.3208   -5.5708
            14  C1a C    12.0333   -5.9833
            15  O5a O     7.7333   -6.8083
            16  C1a C     9.8750   -8.0541
            17  C7a C     6.3041   -4.3166
            18  O7a O     7.0166   -4.7333
            19  C1a C     7.7333   -4.3166
            20  O7a O     6.3000   -3.4875
            21  C8y C     5.5961   -5.5641
            22  C8y C     5.5913   -4.7359
            23  C8x C     4.8712   -4.3239
            24  C8x C     4.1557   -4.7442
            25  C8x C     4.1605   -5.5724
            26  C8x C     4.8807   -5.9803
            27  C1a C     8.4500   -4.7375
BOND        28
            1     5  13 1
            2    13  14 1
            3     1   2 2
            4    11  15 2
            5    21   7 1
            6     3  16 1
            7     7   8 1
            8    22  17 1
            9     2   3 1
            10   17  18 1
            11    7   9 2
            12   18  19 1
            13    3   4 2
            14   17  20 2
            15    7  10 2
            16    4   5 1
            17    8  11 1
            18    5   6 2
            19   11  12 1
            20   12   1 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  21 2
            27    6   1 1
            28   12  27 1


entry: C10963
name: --- - Terbacil
formula: C9H13ClN2O2
kcf:
ATOM        14
            1   N4y N     3.1375   -1.0417
            2   C8y C     3.1375   -1.8625
            3   N4x N     3.8537   -2.2750
            4   C8y C     4.5615   -1.8625
            5   C8y C     4.5615   -1.0417
            6   C8y C     3.8537   -0.6333
            7   O5x O     3.8547    0.1875
            8   O5x O     2.4274   -2.2754
            9   C1a C     5.2721   -2.2745
            10  X   Cl    5.2721   -0.6339
            11  C1d C     2.4274   -0.6330
            12  C1a C     2.4278    0.1879
            13  C1a C     1.7169   -1.0409
            14  C1a C     1.6902   -0.1332
BOND        14
            1     6   7 2
            2     1   2 1
            3     2   8 2
            4     2   3 1
            5     4   9 1
            6     3   4 1
            7     5  10 1
            8     4   5 2
            9     1  11 1
            10    5   6 1
            11   11  12 1
            12    6   1 1
            13   11  13 1
            14   11  14 1


entry: C10964
name: --- - Benoxacor
formula: C11H11Cl2NO2
kcf:
ATOM        16
            1   O2x O     3.8954   -4.1667
            2   C1x C     4.6115   -3.7542
            3   C1y C     4.6115   -2.9250
            4   N1y N     3.8954   -2.5083
            5   C8y C     3.1750   -3.7542
            6   C8y C     3.1750   -2.9250
            7   C8x C     2.4605   -2.5083
            8   C8x C     1.7419   -2.9250
            9   C8x C     1.7419   -3.7542
            10  C8x C     2.4605   -4.1667
            11  C1a C     5.3305   -2.5089
            12  C5a C     3.8964   -1.6792
            13  C1c C     4.6156   -1.2676
            14  O5a O     3.1783   -1.2658
            15  X   Cl    5.3337   -1.6810
            16  X   Cl    4.6166   -0.4384
BOND        17
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     3  11 1
            8     5   1 1
            9     4  12 1
            10    1   2 1
            11   12  13 1
            12    2   3 1
            13   12  14 2
            14    3   4 1
            15   13  15 1
            16    4   6 1
            17   13  16 1


entry: C10965
name: --- - Bentazone
formula: C10H12N2O3S
kcf:
ATOM        16
            1   N4x N     4.1037   -3.8958
            2   S2x S     4.8032   -3.4875
            3   N4y N     4.8032   -2.6750
            4   C8y C     4.1037   -2.2667
            5   C8y C     3.4000   -3.4875
            6   C8y C     3.4000   -2.6750
            7   C8x C     2.6939   -2.2667
            8   C8x C     1.9919   -2.6750
            9   C8x C     1.9919   -3.4875
            10  C8x C     2.6939   -3.8958
            11  O5x O     4.1047   -1.4542
            12  C1c C     5.5096   -2.2672
            13  C1a C     6.2113   -2.6761
            14  C1a C     5.5103   -1.4547
            15  O3c O     5.7430   -3.6245
            16  O3c O     5.1687   -4.3246
BOND        17
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     4  11 2
            8     5   1 1
            9     3  12 1
            10    1   2 1
            11   12  13 1
            12    2   3 1
            13   12  14 1
            14    3   4 1
            15    2  15 2
            16    4   6 1
            17    2  16 2


entry: C10966
name: --- - Chlorpromazine N-oxide
formula: C17H19ClN2OS
kcf:
ATOM        22
            1   N1y N    22.5600  -17.6016
            2   C8y C    21.3564  -18.2529
            3   C8y C    23.7285  -18.3172
            4   C1b C    22.5309  -16.2118
            5   C8y C    21.3216  -19.6313
            6   C8x C    20.1703  -17.5376
            7   C8y C    23.7635  -19.6836
            8   C8x C    24.9392  -17.6657
            9   C1b C    23.7401  -15.5487
            10  S2x S    22.4843  -20.3525
            11  C8x C    20.1063  -20.3059
            12  C8x C    18.9481  -18.2006
            13  C8x C    24.8692  -20.4049
            14  C8y C    26.1077  -18.3754
            15  C1b C    23.7051  -14.1589
            16  C8x C    18.9891  -19.5904
            17  C8x C    26.1427  -19.7478
            18  N1d N    24.9274  -13.5017 #+
            19  C1a C    26.2084  -12.6385
            20  C1a C    26.3387  -14.2369
            21  O0  O    24.9487  -12.0122 #-
            22  X   Cl   27.3236  -17.7120
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21   12  16 1
            22   14  17 1
            23   18  21 1
            24   14  22 1


entry: C10967
name: --- - Fluperlapine
formula: C19H20FN3
kcf:
ATOM        23
            1   C2y C     5.6363  -11.8595
            2   N1y N     6.3508  -11.4470
            3   C1x C     7.0602  -11.8591
            4   C1x C     7.7747  -11.4466
            5   N1y N     7.7747  -10.6216
            6   C1x C     7.0602  -10.2091
            7   C1x C     6.3458  -10.6216
            8   C1a C     8.4892  -10.2091
            9   C1x C     4.1949  -13.1319
            10  C8y C     5.0225  -13.1250
            11  C8y C     3.7536  -12.6664
            12  C8y C     5.5949  -12.5560
            13  C8x C     5.2363  -13.9112
            14  C8y C     3.7605  -11.8664
            15  C8x C     3.0432  -13.0664
            16  C8x C     6.3708  -12.7767
            17  C8x C     6.0122  -14.1181
            18  N2x N     4.6880  -11.2940
            19  C8x C     3.0536  -11.4526
            20  C8x C     2.3467  -12.6664
            21  C8x C     6.5846  -13.5526
            22  C8y C     2.3467  -11.8526
            23  X   F     1.6341  -11.4370
BOND        26
            1     7   2 1
            2     1   2 1
            3     5   8 1
            4     2   3 1
            5     3   4 1
            6     4   5 1
            7     5   6 1
            8     9  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 2
            13   11  15 1
            14   12   1 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   16  21 2
            21   19  22 2
            22    1  18 2
            23   17  21 1
            24   20  22 1
            25    6   7 1
            26   22  23 1


entry: C10968
name: --- - Idazoxan
formula: C11H12N2O2
kcf:
ATOM        15
            1   O2x O     1.6412   -4.6250
            2   C1x C     2.3574   -4.2083
            3   C1y C     2.3574   -3.3792
            4   O2x O     1.6412   -2.9625
            5   C8y C     0.9208   -4.2083
            6   C8y C     0.9208   -3.3792
            7   C8x C     0.2022   -2.9625
            8   C8x C    -0.5164   -3.3792
            9   C8x C    -0.5164   -4.2083
            10  C8x C     0.2022   -4.6250
            11  C2y C     3.0721   -2.9630
            12  N1x N     3.8254   -3.3060
            13  C1x C     4.3821   -2.6891
            14  C1x C     3.9659   -1.9702
            15  N2x N     3.1546   -2.1411
BOND        17
            1     4   6 1
            2     5   6 2
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10   5 1
            8     3  11 1
            9     5   1 1
            10    1   2 1
            11    2   3 1
            12    3   4 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  11 2


entry: C10969
name: --- - SC-1271 - 1-(4'-Chlorophenyl)-1,4-dihydro-4-oxo-5-propoxycinnoline-3- carboxylic acid
formula: C18H15ClN2O4
kcf:
ATOM        25
            1   C8x C     2.2458   -4.2667
            2   C8x C     2.2458   -5.0958
            3   C8x C     2.9662   -5.5083
            4   C8y C     2.9662   -3.8542
            5   C8y C     3.6824   -4.2667
            6   C8y C     3.6747   -5.0958
            7   N4y N     4.3957   -5.5114
            8   N5x N     5.1119   -5.1061
            9   C8y C     5.1155   -4.2728
            10  C8y C     4.3986   -3.8572
            11  C8y C     4.3922   -6.3447
            12  C8x C     3.6702   -6.7562
            13  C8x C     3.6667   -7.5853
            14  C8y C     4.3836   -8.0050
            15  C8x C     5.1040   -7.5873
            16  C8x C     5.1117   -6.7623
            17  C6a C     5.8400   -3.8592
            18  O6a O     6.5485   -4.2830
            19  O2a O     2.9631   -3.0208
            20  O5x O     4.4063   -3.0239
            21  O6a O     5.8394   -3.0342
            22  X   Cl    4.3800   -8.8300
            23  C1b C     2.2491   -2.6074
            24  C1b C     1.5300   -3.0232
            25  C1a C     0.8077   -2.6056
BOND        27
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  11 1
            11    5   6 1
            12    9  17 1
            13    6   7 1
            14   17  18 1
            15    7   8 1
            16    4  19 1
            17    8   9 2
            18   10  20 2
            19    9  10 1
            20   17  21 2
            21   10   5 1
            22   14  22 1
            23   19  23 1
            24    7  11 1
            25   23  24 1
            26    1   2 2
            27   24  25 1


entry: C10970
name: --- - SK&F 86466
formula: C11H14ClN
kcf:
ATOM        13
            1   C1x C     4.1446   -2.2970
            2   C1x C     2.8907   -3.6736
            3   C1x C     3.6475   -3.6583
            4   C8y C     2.3786   -3.1997
            5   N1y N     4.1449   -3.1727
            6   C8y C     2.3855   -2.3997
            7   C8y C     1.6682   -3.5997
            8   C8x C     1.6786   -1.9859
            9   C8x C     0.9717   -3.1997
            10  C8x C     0.9717   -2.3859
            11  C1x C     3.2219   -1.8385
            12  C1a C     4.9053   -3.4928
            13  X   Cl    1.6647   -4.4247
BOND        14
            1     3   5 1
            2     4   6 2
            3     4   7 1
            4     5   1 1
            5     6   8 1
            6     7   9 2
            7     8  10 2
            8     9  10 1
            9     6  11 1
            10    1  11 1
            11    2   3 1
            12    5  12 1
            13    2   4 1
            14    7  13 1


entry: C10971
name: --- - Isoimide - N-(Bromophenyl)-3,4,5,6-tetrahydroisophthalimide
formula: C14H12BrNO2
kcf:
ATOM        18
            1   C1x C    -1.9542   -4.5917
            2   C1x C    -1.9542   -5.4167
            3   C1x C    -1.2380   -5.8292
            4   C1x C    -1.2380   -4.1792
            5   C2y C    -0.5260   -4.5917
            6   C2y C    -0.5294   -5.4187
            7   C7x C     0.2561   -5.6776
            8   O7x O     0.7448   -5.0105
            9   C2y C     0.2616   -4.3394
            10  O7x O     0.5078   -6.4632
            11  N2b N     0.5198   -3.5559
            12  C8y C     1.3275   -3.3877
            13  C8x C     1.8747   -4.0048
            14  C8x C     2.6824   -3.8367
            15  C8y C     2.9407   -3.0531
            16  C8x C     2.3912   -2.4377
            17  C8x C     1.5835   -2.6059
            18  X   Br    3.7484   -2.8850
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     7  10 2
            5     9  11 2
            6     1   2 1
            7    11  12 1
            8     2   3 1
            9     3   6 1
            10    5   4 1
            11    5   6 2
            12    6   7 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  12 1
            19    7   8 1
            20   15  18 1


entry: C10972
name: --- - Imide - N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide
formula: C14H12BrNO2
kcf:
ATOM        18
            1   C1x C     0.6750   -2.9208
            2   C1x C     0.6750   -3.7458
            3   C1x C     1.3912   -4.1583
            4   C1x C     1.3912   -2.5083
            5   C2y C     2.1032   -2.9208
            6   C2y C     2.0997   -3.7478
            7   C5x C     2.8852   -4.0067
            8   N1y N     3.3740   -3.3397
            9   C5x C     2.8908   -2.6686
            10  C8y C     4.1990   -3.3431
            11  C8x C     4.6047   -4.0596
            12  C8x C     5.4297   -4.0631
            13  C8y C     5.8452   -3.3503
            14  C8x C     5.4357   -2.6341
            15  C8x C     4.6107   -2.6307
            16  X   Br    6.6702   -3.3537
            17  O5x O     3.1490   -1.8850
            18  O5x O     3.1369   -4.7924
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     8  10 1
            5     1   2 1
            6     2   3 1
            7     3   6 1
            8     5   4 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15    5   6 2
            16   13  16 1
            17    6   7 1
            18    9  17 2
            19    7   8 1
            20    7  18 2


entry: C10973
name: --- - Thiadiazolidinone - 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidin-2-one
formula: C12H12BrN3OS
kcf:
ATOM        18
            1   C1x C     0.3833   -2.5458
            2   C1x C     0.3833   -3.3708
            3   C1x C     1.0995   -3.7833
            4   C1x C     1.0995   -2.1333
            5   N4y N     1.8115   -2.5458
            6   N4y N     1.8081   -3.3728
            7   C8y C     2.5936   -3.6317
            8   S2x S     3.0823   -2.9647
            9   C8y C     2.5991   -2.2936
            10  O5x O     2.8453   -4.4174
            11  N2b N     2.8573   -1.5100
            12  C8y C     3.6650   -1.3419
            13  C8x C     4.2122   -1.9590
            14  C8x C     5.0199   -1.7908
            15  C8y C     5.2782   -1.0073
            16  C8x C     4.7287   -0.3919
            17  C8x C     3.9210   -0.5600
            18  X   Br    6.0859   -0.8392
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     7  10 2
            5     9  11 2
            6     1   2 1
            7    11  12 1
            8     2   3 1
            9     3   6 1
            10    5   4 1
            11    5   6 1
            12    6   7 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  12 1
            19    7   8 1
            20   15  18 1


entry: C10974
name: --- - 4-Methylaminobutanal
formula: C5H11NO
kcf:
ATOM        7
            1   C1a C    -0.7625   -3.9708
            2   N1b N    -0.0458   -4.3833
            3   C1b C     0.6708   -3.9708
            4   C1b C     1.3875   -4.3833
            5   C1b C     2.1042   -3.9708
            6   C4a C     2.8208   -4.3833
            7   O4a O     3.5375   -3.9708
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     5   6 1
            5     1   2 1
            6     6   7 2


entry: C10975
name: --- - Triazolidinonethione - 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione
formula: C12H12BrN3OS
kcf:
ATOM        18
            1   C1x C    -1.0750   -3.3375
            2   C1x C    -1.0750   -4.1625
            3   C1x C    -0.3588   -4.5750
            4   C1x C    -0.3588   -2.9250
            5   N4y N     0.3532   -3.3375
            6   N4y N     0.3497   -4.1645
            7   C8y C     1.1352   -4.4234
            8   N4y N     1.6240   -3.7563
            9   C8y C     1.1408   -3.0852
            10  C8y C     2.4490   -3.7597
            11  C8x C     2.8547   -4.4763
            12  C8x C     3.6797   -4.4797
            13  C8y C     4.0952   -3.7670
            14  C8x C     3.6857   -3.0508
            15  C8x C     2.8607   -3.0474
            16  X   Br    4.9202   -3.7704
            17  S0  S     1.3990   -2.3017
            18  O5x O     1.3869   -5.2091
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     8  10 1
            5     1   2 1
            6     2   3 1
            7     3   6 1
            8     5   4 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15    5   6 1
            16   13  16 1
            17    6   7 1
            18    9  17 2
            19    7   8 1
            20    7  18 2


entry: C10976
name: --- - 1-Oxa-2-oxo-3-methylcycloheptane
formula: C7H12O2
kcf:
ATOM        9
            1   C7x C    23.2025  -15.9777
            2   C1y C    21.9251  -16.5510
            3   O7x O    24.4960  -16.5818
            4   O7x O    23.1727  -14.5969
            5   C1x C    21.5751  -17.8920
            6   C1x C    24.7941  -17.9208
            7   C1x C    22.4541  -18.9725
            8   C1x C    23.8924  -18.9846
            9   C1a C    20.8515  -15.6405
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   8 1
            9     2   9 1


entry: C10977
formula: C12H12BrN3S2
name:
--- 
- Thiadiazolidinethione
- 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidine-2- thione

kcf:
ATOM        18
            1   C1x C    -1.3250   -3.8375
            2   C1x C    -1.3250   -4.6625
            3   C1x C    -0.6088   -5.0750
            4   C1x C    -0.6088   -3.4250
            5   N4y N     0.1032   -3.8375
            6   N4y N     0.0997   -4.6645
            7   C8y C     0.8852   -4.9234
            8   S2x S     1.3740   -4.2563
            9   C8y C     0.8908   -3.5852
            10  N2b N     1.1490   -2.8017
            11  S0  S     1.1369   -5.7091
            12  C8y C     1.9567   -2.6336
            13  C8x C     2.5039   -3.2506
            14  C8x C     3.3116   -3.0825
            15  C8y C     3.5698   -2.2990
            16  C8x C     3.0204   -1.6836
            17  C8x C     2.2127   -1.8517
            18  X   Br    4.3775   -2.1308
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     9  10 2
            5     7  11 2
            6     1   2 1
            7    10  12 1
            8     2   3 1
            9     3   6 1
            10    5   4 1
            11    5   6 1
            12    6   7 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  12 1
            19    7   8 1
            20   15  18 1


entry: C10978
name: --- - Triazolidinedithione - 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidine-3,5-dithione
formula: C12H12BrN3S2
kcf:
ATOM        18
            1   C1x C    -1.2833   -3.2125
            2   C1x C    -1.2833   -4.0375
            3   C1x C    -0.5671   -4.4500
            4   C1x C    -0.5671   -2.8000
            5   N4y N     0.1449   -3.2125
            6   N4y N     0.1414   -4.0395
            7   C8y C     0.9269   -4.2984
            8   N4y N     1.4157   -3.6313
            9   C8y C     0.9324   -2.9602
            10  C8y C     2.2407   -3.6347
            11  C8x C     2.6464   -4.3513
            12  C8x C     3.4714   -4.3547
            13  C8y C     3.8869   -3.6420
            14  C8x C     3.4773   -2.9258
            15  C8x C     2.6523   -2.9224
            16  X   Br    4.7118   -3.6454
            17  S0  S     1.1907   -2.1767
            18  S0  S     1.1786   -5.0841
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     8  10 1
            5     1   2 1
            6     2   3 1
            7     3   6 1
            8     5   4 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15    5   6 1
            16   13  16 1
            17    6   7 1
            18    9  17 2
            19    7   8 1
            20    7  18 2


entry: C10979
name: --- - Chlozolinate - Dichlozolinate
formula: C13H11Cl2NO5
kcf:
ATOM        21
            1   C7a C     4.9500   -3.6458
            2   O7a O     5.6645   -3.2333
            3   C1z C     4.2355   -3.2333
            4   O7a O     4.9500   -4.4708
            5   C1b C     6.3789   -3.6458
            6   C1a C     7.0934   -3.2333
            7   O7x O     4.4940   -2.4495
            8   C7x C     3.8247   -1.9627
            9   N1y N     3.1555   -2.4495
            10  C5x C     3.4122   -3.2336
            11  C8x C     1.0125   -1.2125
            12  C8y C     1.0125   -2.0375
            13  C8x C     1.7287   -2.4500
            14  C8y C     2.4407   -2.0375
            15  C8x C     2.4407   -1.2125
            16  C8y C     1.7287   -0.8000
            17  X   Cl    1.7297    0.0250
            18  X   Cl    0.2982   -2.4504
            19  O7x O     3.8247   -1.1377
            20  O5x O     2.9280   -3.9016
            21  C1a C     3.9271   -3.9985
BOND        22
            1     1   3 1
            2     5   6 1
            3     1   2 1
            4     1   4 2
            5     2   5 1
            6    11  12 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  16 1
            11   16  11 2
            12    3   7 1
            13   16  17 1
            14    7   8 1
            15   12  18 1
            16   14   9 1
            17    8   9 1
            18    8  19 2
            19    9  10 1
            20   10  20 2
            21   10   3 1
            22    3  21 1


entry: C10980
name: --- - Bifenthrin
formula: C23H22ClF3O2
kcf:
ATOM        29
            1   C1y C    -1.1417   -4.7083
            2   C1y C    -0.3125   -4.7083
            3   C1z C    -0.7292   -3.9875
            4   C1a C    -0.3208   -3.2666
            5   C1a C    -1.3208   -3.4000
            6   C1d C    -3.2977   -4.3013
            7   C2c C    -2.5708   -4.7083
            8   C2b C    -1.8583   -4.2958
            9   X   F    -4.0119   -4.7211
            10  X   F    -3.3151   -3.4723
            11  X   F    -4.0251   -3.8961
            12  C8y C     2.5542   -4.7166
            13  C8y C     3.2708   -4.3041
            14  C8y C     3.9885   -4.7149
            15  C8x C     3.9895   -5.5424
            16  C8x C     3.2728   -5.9591
            17  C8x C     2.5552   -5.5441
            18  C7a C     0.4042   -4.3000
            19  O7a O     1.1208   -4.7125
            20  C1b C     1.8375   -4.3041
            21  C8y C     4.6998   -4.3044
            22  C8x C     4.6988   -3.4752
            23  C8x C     5.4169   -3.0577
            24  C8x C     6.1360   -3.4735
            25  C8x C     6.1370   -4.3027
            26  C8x C     5.4189   -4.7160
            27  O7a O     0.4000   -3.4708
            28  C1a C     3.2667   -3.4750
            29  X   Cl   -2.5649   -5.5333
BOND        31
            1     8   1 1
            2     3   4 1
            3    12  13 2
            4    13  14 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  12 1
            9     2  18 1
            10    1   2 1
            11   18  19 1
            12    6   9 1
            13   19  20 1
            14   20  12 1
            15    3   5 1
            16    6  10 1
            17    1   3 1
            18    6  11 1
            19    3   2 1
            20    6   7 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   14  21 1
            28   18  27 2
            29    7   8 2
            30   13  28 1
            31    7  29 1


entry: C10981
name: --- - Vinclozolin
formula: C12H9Cl2NO3
kcf:
ATOM        18
            1   C2b C     2.5308   -4.1044
            2   C2a C     3.2453   -3.6919
            3   C1z C     1.8163   -3.6919
            4   O7x O     2.0731   -2.9078
            5   C7x C     1.4038   -2.4211
            6   N1y N     0.7346   -2.9078
            7   C5x C     0.9913   -3.6919
            8   C8x C    -1.4083   -1.6708
            9   C8y C    -1.4083   -2.4958
            10  C8x C    -0.6921   -2.9083
            11  C8y C     0.0199   -2.4958
            12  C8x C     0.0199   -1.6708
            13  C8y C    -0.6921   -1.2583
            14  X   Cl   -0.6911   -0.4333
            15  X   Cl   -2.1226   -2.9087
            16  O7x O     1.4038   -1.5961
            17  O5x O     0.5072   -4.3599
            18  C1a C     1.5142   -4.4596
BOND        19
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13   8 2
            10   11   6 1
            11    6   7 1
            12   13  14 1
            13    7   3 1
            14    9  15 1
            15    5  16 2
            16    1   3 1
            17    7  17 2
            18    1   2 2
            19    3  18 1


entry: C10982
name: --- - Cyfluthrin
formula: C22H18Cl2FNO3
kcf:
ATOM        29
            1   C1y C     2.2583  -12.5000
            2   C1y C     3.0875  -12.5000
            3   C1z C     2.6667  -11.7833
            4   C1a C     3.0792  -11.0625
            5   C1a C     2.0750  -11.1917
            6   X   Cl    0.1083  -12.0875
            7   C2c C     0.8250  -12.5000
            8   C2b C     1.5417  -12.0875
            9   X   Cl    0.8208  -13.3292
            10  C8y C     8.8167  -12.5083
            11  C8x C     9.5292  -12.0958
            12  C8x C    10.2468  -12.5066
            13  C8x C    10.2478  -13.3341
            14  C8x C     9.5311  -13.7508
            15  C8x C     8.8177  -13.3358
            16  C8y C     5.9500  -12.5083
            17  C8x C     6.6667  -12.0958
            18  C8y C     7.3843  -12.5066
            19  C8y C     7.3853  -13.3341
            20  C8x C     6.6686  -13.7508
            21  C8x C     5.9510  -13.3358
            22  C7a C     3.8000  -12.0917
            23  O7a O     4.5167  -12.5042
            24  C1c C     5.2333  -12.0958
            25  O2a O     8.0998  -12.0961
            26  O7a O     3.7958  -11.2625
            27  C3b C     5.2292  -11.2667
            28  N3a N     5.2250  -10.4375
            29  X   F     8.1000  -13.7583
BOND        31
            1    14  15 2
            2    15  10 1
            3     7   8 2
            4     8   1 1
            5     3   4 1
            6     7   9 1
            7     1   2 1
            8     3   5 1
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    1   3 1
            16    2  22 1
            17    3   2 1
            18   22  23 1
            19    6   7 1
            20   23  24 1
            21   24  16 1
            22   10  25 1
            23   18  25 1
            24   10  11 2
            25   22  26 2
            26   11  12 1
            27   24  27 1
            28   12  13 2
            29   27  28 3
            30   13  14 1
            31   19  29 1


entry: C10983
name: --- - Cyhalothrin
formula: C23H19ClF3NO3
kcf:
ATOM        31
            1   C1y C     2.5000  -12.5875
            2   C1y C     3.3292  -12.5875
            3   C1z C     2.9083  -11.8667
            4   C1a C     3.3208  -11.1458
            5   C1a C     2.3208  -11.2750
            6   C2b C     1.7833  -12.1708
            7   C2c C     1.0667  -12.5875
            8   C1d C     0.3500  -12.1708
            9   X   Cl    1.0625  -13.4167
            10  X   F    -0.3708  -12.5833
            11  X   F     0.3458  -11.3417
            12  X   F    -0.3708  -11.7583
            13  C8y C     9.0583  -12.5958
            14  C8x C     9.0542  -13.4250
            15  C8x C     9.7707  -13.8411
            16  C8x C    10.4914  -13.4322
            17  C8x C    10.4956  -12.6030
            18  C8x C     9.7791  -12.1828
            19  C8y C     6.1917  -12.6000
            20  C8x C     6.1917  -13.4292
            21  C8x C     6.9120  -13.8417
            22  C8x C     7.6282  -13.4292
            23  C8y C     7.6282  -12.6000
            24  C8x C     6.9120  -12.1833
            25  O2a O     8.3417  -12.1833
            26  C1c C     5.4792  -12.1833
            27  O7a O     4.7625  -12.5958
            28  C7a C     4.0458  -12.1792
            29  O7a O     4.0417  -11.3500
            30  C3b C     5.4708  -11.3542
            31  N3a N     5.4667  -10.5250
BOND        33
            1    13  14 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  13 1
            7     7   9 1
            8     1   2 1
            9     8  10 1
            10    3   5 1
            11    8  11 1
            12    1   3 1
            13   19  20 2
            14   20  21 1
            15   21  22 2
            16   22  23 1
            17   23  24 2
            18   24  19 1
            19    8  12 1
            20   23  25 1
            21   25  13 1
            22    1   6 1
            23   19  26 1
            24    3   2 1
            25   26  27 1
            26    6   7 2
            27   27  28 1
            28   28   2 1
            29   28  29 2
            30    7   8 1
            31   26  30 1
            32    3   4 1
            33   30  31 3


entry: C10984
name: --- - Cypermethrin
formula: C22H19Cl2NO3
kcf:
ATOM        28
            1   C1y C     1.4208   -5.3542
            2   C1y C     2.2375   -5.3542
            3   C1z C     1.8250   -4.6458
            4   C1a C     2.2292   -3.9333
            5   C1a C     1.2417   -4.0625
            6   C2b C     0.7125   -4.9292
            7   C2c C     0.0083   -5.3542
            8   X   Cl   -0.6958   -4.9292
            9   X   Cl    0.0042   -6.2000
            10  C8y C     7.8792   -5.3625
            11  C8x C     7.8750   -6.2083
            12  C8x C     8.5791   -6.6369
            13  C8x C     9.2914   -6.2155
            14  C8x C     9.2956   -5.3697
            15  C8x C     8.5874   -4.9411
            16  C8y C     5.0583   -5.3667
            17  C8x C     5.0583   -6.2125
            18  C8x C     5.7662   -6.6375
            19  C8x C     6.4699   -6.2125
            20  C8y C     6.4699   -5.3667
            21  C8x C     5.7662   -4.9417
            22  O2a O     7.1750   -4.9417
            23  C1c C     4.3542   -4.9417
            24  O7a O     3.6458   -5.3625
            25  C7a C     2.9417   -4.9375
            26  O7a O     2.9375   -4.0917
            27  C3b C     4.3500   -4.0958
            28  N3a N     4.3458   -3.2500
BOND        30
            1    13  14 1
            2    14  15 2
            3    15  10 1
            4     7   8 1
            5     3   4 1
            6     7   9 1
            7     1   2 1
            8     3   5 1
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    1   3 1
            16   20  22 1
            17   22  10 1
            18    1   6 1
            19   16  23 1
            20    3   2 1
            21   23  24 1
            22    6   7 2
            23   24  25 1
            24   25   2 1
            25   10  11 2
            26   25  26 2
            27   11  12 1
            28   23  27 1
            29   12  13 2
            30   27  28 3


entry: C10985
name: --- - Deltamethrin
formula: C22H19Br2NO3
kcf:
ATOM        28
            1   C8y C    28.1987  -16.8865
            2   C8x C    28.1916  -18.3143
            3   C8x C    29.3788  -19.0413
            4   C8x C    30.5802  -18.3265
            5   C8x C    30.5873  -16.8987
            6   C8x C    29.3929  -16.1788
            7   C8y C    23.4348  -16.8936
            8   C8x C    23.4348  -18.3214
            9   C8x C    24.6285  -19.0423
            10  C8x C    25.8222  -18.3214
            11  C8y C    25.8222  -16.8936
            12  C8x C    24.6285  -16.1798
            13  O2a O    27.0041  -16.1798
            14  C1c C    22.2404  -16.1798
            15  O7a O    21.0530  -16.8865
            16  C7a C    19.8584  -16.1727
            17  O7a O    19.8584  -14.7449
            18  C3b C    22.2333  -14.7520
            19  N3a N    22.2261  -13.3242
            20  C1y C    18.6639  -16.8512
            21  C1y C    17.2856  -16.8583
            22  C1z C    17.9799  -15.6207
            23  C2b C    16.0982  -16.1727
            24  C2c C    14.9038  -16.8865
            25  X   Br   13.7164  -16.1727
            26  X   Br   14.8967  -18.3143
            27  C1a C    18.6569  -14.4199
            28  C1a C    16.9959  -14.6319
BOND        30
            1     7  14 1
            2     1   2 2
            3    14  15 1
            4     2   3 1
            5    15  16 1
            6     3   4 2
            7    16  17 2
            8     4   5 1
            9    14  18 1 #Down
            10    5   6 2
            11   18  19 3
            12    7   8 2
            13   20  16 1 #Down
            14    8   9 1
            15    9  10 2
            16   20  21 1
            17   20  22 1
            18   22  21 1
            19   10  11 1
            20   11  12 2
            21   23  24 2
            22   12   7 1
            23   24  25 1
            24    6   1 1
            25   24  26 1
            26   21  23 1 #Down
            27   11  13 1
            28   22  27 1
            29   13   1 1
            30   22  28 1


entry: C10986
name: --- - Procymidone
formula: C13H11Cl2NO2
kcf:
ATOM        18
            1   C5x C     2.8705   -2.0461
            2   N1y N     2.1971   -2.5370
            3   C5x C     2.4538   -3.3253
            4   O5x O     2.8705   -1.2169
            5   O5x O     1.9655   -3.9932
            6   C8x C     0.0417   -1.2917
            7   C8y C     0.0417   -2.1208
            8   C8x C     0.7620   -2.5375
            9   C8y C     1.4782   -2.1208
            10  C8x C     1.4782   -1.2917
            11  C8y C     0.7620   -0.8792
            12  X   Cl    0.7631   -0.0500
            13  X   Cl   -0.6768   -2.5379
            14  C1z C     3.5398   -2.5370
            15  C1z C     3.2832   -3.3257
            16  C1x C     4.0970   -3.1473
            17  C1a C     4.1157   -1.9655
            18  C1a C     3.2737   -4.1425
BOND        20
            1     6   7 1
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11   6 2
            7     3   5 2
            8    11  12 1
            9     1   2 1
            10    7  13 1
            11    9   2 1
            12    2   3 1
            13    3  15 1
            14   14  15 1
            15   14  16 1
            16   16  15 1
            17    1   4 2
            18   14  17 1
            19   14   1 1
            20   15  18 1


entry: C10987
name: --- - N-(3,5-Dichlorophenyl)succinimide - NDPS
formula: C10H7Cl2NO2
kcf:
ATOM        15
            1   C1x C     1.0625   -5.4042
            2   C1x C     1.3193   -4.6201
            3   C5x C     0.6500   -4.1333
            4   N1y N    -0.0192   -4.6201
            5   C5x C     0.2375   -5.4042
            6   C8x C    -2.1667   -3.3792
            7   C8y C    -2.1667   -4.2083
            8   C8x C    -1.4463   -4.6208
            9   C8y C    -0.7301   -4.2083
            10  C8x C    -0.7301   -3.3792
            11  C8y C    -1.4463   -2.9625
            12  X   Cl   -1.4453   -2.1333
            13  X   Cl   -2.8851   -4.6212
            14  O5x O     0.6499   -3.3083
            15  O5x O    -0.2467   -6.0722
BOND        16
            1     4   5 1
            2     5   1 1
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10  11 1
            8    11   6 2
            9    11  12 1
            10    1   2 1
            11    7  13 1
            12    9   4 1
            13    2   3 1
            14    3  14 2
            15    3   4 1
            16    5  15 2


entry: C10988
name: --- - Fenvalerate - Pydrin
formula: C25H22ClNO3
kcf:
ATOM        30
            1   C8y C    -2.3167   -5.0542
            2   C8x C    -2.3208   -4.2250
            3   C8x C    -3.0416   -3.8119
            4   C8y C    -3.7581   -4.2322
            5   C8x C    -3.7539   -5.0614
            6   C8x C    -3.0332   -5.4703
            7   C8y C     4.1250   -5.4625
            8   C8x C     4.1208   -6.2917
            9   C8x C     4.8374   -6.7119
            10  C8x C     5.5581   -6.2989
            11  C8x C     5.5623   -5.4697
            12  C8x C     4.8457   -5.0536
            13  C8y C     1.2625   -5.4667
            14  C8x C     1.2625   -6.2958
            15  C8x C     1.9829   -6.7125
            16  C8x C     2.6990   -6.2958
            17  C8y C     2.6990   -5.4667
            18  C8x C     1.9829   -5.0542
            19  O2a O     3.4125   -5.0542
            20  C1c C     0.5458   -5.0542
            21  O7a O    -0.1708   -5.4667
            22  C7a C    -0.8875   -5.0542
            23  C1c C    -1.6000   -5.4667
            24  X   Cl   -4.4792   -3.8125
            25  C1c C    -1.6000   -6.2917
            26  C1a C    -0.8875   -6.7042
            27  C1a C    -2.3208   -6.7042
            28  O7a O    -0.8917   -4.2250
            29  C3b C     0.5417   -4.2250
            30  N3a N     0.5375   -3.3958
BOND        32
            1     4   5 2
            2    13  14 2
            3    14  15 1
            4    15  16 2
            5    16  17 1
            6    17  18 2
            7    18  13 1
            8     5   6 1
            9    17  19 1
            10   19   7 1
            11    7   8 2
            12   13  20 1
            13    8   9 1
            14   20  21 1
            15    9  10 2
            16   21  22 1
            17   10  11 1
            18   22  23 1
            19   23   1 1
            20   11  12 2
            21    4  24 1
            22   12   7 1
            23   23  25 1
            24    6   1 2
            25   25  26 1
            26   25  27 1
            27    1   2 1
            28   22  28 2
            29    2   3 2
            30   20  29 1
            31    3   4 1
            32   29  30 3


entry: C10989
name: --- - Fluvalinate
formula: C26H22ClF3N2O3
kcf:
ATOM        35
            1   C8y C     2.2042  -12.1042
            2   C8y C     1.4833  -11.6875
            3   C8x C     0.7636  -12.1061
            4   C8y C     0.7647  -12.9371
            5   C8x C     1.4855  -13.3496
            6   C8x C     2.2053  -12.9352
            7   N1b N     2.9167  -11.6875
            8   C8y C     9.3625  -12.1000
            9   C8x C     9.3583  -12.9292
            10  C8x C    10.0749  -13.3453
            11  C8x C    10.7956  -12.9364
            12  C8x C    10.7998  -12.1072
            13  C8x C    10.0832  -11.6869
            14  C8y C     6.5000  -12.1042
            15  C8x C     6.5000  -12.9333
            16  C8x C     7.2204  -13.3458
            17  C8x C     7.9324  -12.9333
            18  C8y C     7.9324  -12.1042
            19  C8x C     7.2204  -11.6875
            20  O2a O     8.6458  -11.6875
            21  C1c C     5.7833  -11.6875
            22  O7a O     5.0667  -12.1042
            23  C7a C     4.3500  -11.6875
            24  C1c C     3.6333  -12.1042
            25  C1c C     3.6333  -12.9292
            26  C1a C     4.3500  -13.3375
            27  C1a C     2.9125  -13.3375
            28  O7a O     4.3458  -10.8583
            29  C3b C     5.7792  -10.8583
            30  N3a N     5.7750  -10.0292
            31  X   Cl    1.4792  -10.8583
            32  C1d C     0.0458  -13.3417
            33  X   F     0.0458  -14.1667
            34  X   F    -0.6750  -12.9292
            35  X   F    -0.6750  -13.7542
BOND        37
            1    16  17 2
            2    17  18 1
            3    18  19 2
            4    19  14 1
            5     5   6 2
            6    18  20 1
            7    20   8 1
            8     6   1 1
            9    14  21 1
            10    8   9 2
            11   21  22 1
            12    9  10 1
            13   22  23 1
            14   10  11 2
            15   23  24 1
            16   24   7 1
            17   11  12 1
            18   24  25 1
            19   12  13 2
            20   25  26 1
            21   13   8 1
            22   25  27 1
            23   23  28 2
            24    1   7 1
            25   21  29 1
            26    1   2 2
            27   29  30 3
            28    2   3 1
            29    2  31 1
            30    3   4 2
            31    4  32 1
            32    4   5 1
            33   32  33 1
            34   14  15 2
            35   32  34 1
            36   15  16 1
            37   32  35 1


entry: C10990
name: --- - Flumiclorac pentyl - S-23031
formula: C21H23ClFNO5
kcf:
ATOM        29
            1   C1x C    -2.1416   -4.6583
            2   C1x C    -2.1416   -5.4833
            3   C1x C    -1.4254   -5.8958
            4   C1x C    -1.4254   -4.2458
            5   C2y C    -0.7134   -4.6583
            6   C2y C    -0.7169   -5.4853
            7   C5x C     0.0686   -5.7442
            8   N1y N     0.5574   -5.0771
            9   C5x C     0.0741   -4.4060
            10  O5x O     0.3324   -3.6225
            11  O5x O     0.3203   -6.5299
            12  C8y C     1.3824   -5.0805
            13  C8y C     1.7881   -5.7971
            14  C8x C     2.6131   -5.8005
            15  C8y C     3.0286   -5.0878
            16  C8y C     2.6190   -4.3716
            17  C8x C     1.7940   -4.3682
            18  X   F     1.3711   -6.5090
            19  O2a O     3.0345   -3.6588
            20  C1b C     3.8595   -3.6623
            21  C7a C     4.2749   -2.9495
            22  O7a O     5.0999   -2.9529
            23  O7a O     3.8654   -2.2333
            24  C1b C     5.5154   -2.2402
            25  C1b C     6.3404   -2.2436
            26  C1b C     6.7559   -1.5309
            27  C1b C     7.5808   -1.5343
            28  C1a C     7.9963   -0.8215
            29  X   Cl    3.8535   -5.0912
BOND        31
            1     5   6 2
            2     6   7 1
            3    12  13 2
            4    13  14 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  12 1
            9     7   8 1
            10   13  18 1
            11    8   9 1
            12   16  19 1
            13    9   5 1
            14   19  20 1
            15    4   1 1
            16   20  21 1
            17    9  10 2
            18   21  22 1
            19   21  23 2
            20    7  11 2
            21   22  24 1
            22    1   2 1
            23   24  25 1
            24    8  12 1
            25   25  26 1
            26    2   3 1
            27   26  27 1
            28    3   6 1
            29   27  28 1
            30    5   4 1
            31   15  29 1


entry: C10991
name: --- - Resmethrin
formula: C22H26O3
kcf:
ATOM        25
            1   C1y C     3.2750  -12.2792
            2   C1z C     2.8583  -11.5625
            3   C1y C     2.4479  -12.2859
            4   O2x O     7.2083  -13.0667
            5   C8y C     7.4651  -12.2826
            6   C8x C     6.7958  -11.7958
            7   C8y C     6.1266  -12.2826
            8   C8x C     6.3833  -13.0667
            9   C8y C     8.8917  -12.2833
            10  C8x C     8.8917  -13.1083
            11  C8x C     9.6079  -13.5208
            12  C8x C    10.3199  -13.1083
            13  C8x C    10.3199  -12.2833
            14  C8x C     9.6079  -11.8708
            15  C1b C     8.1792  -11.8708
            16  C1b C     5.4125  -11.8667
            17  O7a O     4.7000  -12.2792
            18  C7a C     3.9875  -11.8667
            19  C2b C     1.7333  -11.8708
            20  C2c C     1.0208  -12.2833
            21  C1a C     0.3083  -11.8708
            22  C1a C     1.0167  -13.1083
            23  C1a C     2.4417  -10.8458
            24  C1a C     3.2667  -10.8458
            25  O7a O     3.9833  -11.0417
BOND        27
            1    11  12 2
            2    12  13 1
            3    13  14 2
            4    14   9 1
            5     6   7 1
            6     9  15 1
            7    15   5 1
            8     7   8 2
            9     7  16 1
            10    8   4 1
            11   16  17 1
            12    1   2 1
            13   17  18 1
            14   18   1 1
            15    1   3 1
            16    3  19 1
            17    3   2 1
            18   19  20 2
            19   20  21 1
            20    4   5 1
            21   20  22 1
            22    5   6 2
            23    2  23 1
            24    9  10 2
            25    2  24 1
            26   10  11 1
            27   18  25 2


entry: C10992
name: --- - Tefluthrin
formula: C17H14ClF7O2
kcf:
ATOM        27
            1   C1y C     4.1609  -11.7841
            2   C1z C     3.7442  -11.0674
            3   C1y C     3.3338  -11.7909
            4   C8y C     7.0125  -11.7875
            5   C1b C     6.2984  -11.3716
            6   O7a O     5.5859  -11.7841
            7   C7a C     4.8734  -11.3716
            8   C2b C     2.6192  -11.3758
            9   C2c C     1.9067  -11.7883
            10  C1d C     1.1942  -11.3758
            11  X   Cl    1.9026  -12.6133
            12  C1a C     3.3276  -10.3508
            13  C1a C     4.1526  -10.3508
            14  O7a O     4.8692  -10.5466
            15  C8y C     7.0125  -12.6125
            16  C8y C     7.7287  -13.0250
            17  C8y C     8.4407  -12.6125
            18  C8y C     8.4407  -11.7875
            19  C8y C     7.7287  -11.3750
            20  X   F     7.7208  -10.5500
            21  X   F     9.1500  -11.3708
            22  C1a C     9.1500  -13.0250
            23  X   F     7.7208  -13.8500
            24  X   F     6.2958  -13.0208
            25  X   F     0.4750  -11.7833
            26  X   F     1.1875  -10.5500
            27  X   F     0.4750  -10.9625
BOND        28
            1     6   7 1
            2     7  14 2
            3     7   1 1
            4     3   8 1
            5     1   2 1
            6     8   9 2
            7     4  15 2
            8    15  16 1
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19   4 1
            13    4   5 1
            14   19  20 1
            15    9  10 1
            16   18  21 1
            17    1   3 1
            18   17  22 1
            19    9  11 1
            20   16  23 1
            21    5   6 1
            22   15  24 1
            23    2  12 1
            24   10  25 1
            25    3   2 1
            26   10  26 1
            27    2  13 1
            28   10  27 1


entry: C10993
name: --- - Flumipropyn - S-23121
formula: C18H15ClFNO3
kcf:
ATOM        24
            1   C1x C    -0.2833   -2.9625
            2   C1x C    -0.2833   -3.7875
            3   C1x C     0.4329   -4.2000
            4   C1x C     0.4329   -2.5500
            5   C2y C     1.1449   -2.9625
            6   C2y C     1.1414   -3.7895
            7   C5x C     1.9269   -4.0484
            8   N1y N     2.4157   -3.3813
            9   C5x C     1.9324   -2.7102
            10  C8y C     3.2407   -3.3847
            11  C8y C     3.6464   -4.1013
            12  C8x C     4.4714   -4.1047
            13  C8y C     4.8869   -3.3920
            14  C8y C     4.4773   -2.6758
            15  C8x C     3.6523   -2.6724
            16  O2a O     4.8928   -1.9630
            17  C1c C     5.7178   -1.9665
            18  O5x O     2.1907   -1.9267
            19  O5x O     2.1786   -4.8341
            20  X   Cl    5.7118   -3.3954
            21  X   F     3.2294   -4.8132
            22  C1a C     6.1332   -1.2537
            23  C3b C     6.1273   -2.6827
            24  C3a C     6.5368   -3.3988
BOND        26
            1     2   3 1
            2     3   6 1
            3     5   4 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  10 1
            10    5   6 2
            11   14  16 1
            12    6   7 1
            13   16  17 1
            14    7   8 1
            15    9  18 2
            16    8   9 1
            17    7  19 2
            18    9   5 1
            19   13  20 1
            20    4   1 1
            21   11  21 1
            22    8  10 1
            23   17  22 1
            24   17  23 1
            25    1   2 1
            26   23  24 3


entry: C10994
name: --- - Amdro - Hydramethylnon
formula: C25H24F6N4
kcf:
ATOM        35
            1   C8y C     2.9167  -13.4958
            2   C8x C     2.2000  -13.0792
            3   C8x C     1.4803  -13.4977
            4   C8y C     1.4814  -14.3288
            5   C8x C     2.2022  -14.7413
            6   C8x C     2.9178  -14.3269
            7   C8y C     7.2167  -13.4875
            8   C8x C     7.2125  -14.3167
            9   C8x C     7.9249  -14.7328
            10  C8y C     8.6456  -14.3239
            11  C8x C     8.6498  -13.4947
            12  C8x C     7.9332  -13.0744
            13  C1x C     5.0625   -9.7625
            14  N1x N     5.0625  -10.5917
            15  C2y C     5.7829  -11.0083
            16  N1x N     6.4990  -10.5917
            17  C1x C     6.4990   -9.7625
            18  C1z C     5.7829   -9.3500
            19  C1a C     5.3583   -8.6292
            20  C1a C     6.1875   -8.6292
            21  N2b N     5.7839  -11.8375
            22  N2b N     5.0658  -12.2509
            23  C2c C     5.0668  -13.0801
            24  C2b C     5.7833  -13.4917
            25  C2b C     6.5000  -13.0750
            26  C2b C     4.3500  -13.4958
            27  C2b C     3.6333  -13.0792
            28  C1d C     9.3622  -14.7400
            29  C1d C     0.7633  -14.7423
            30  X   F     9.3580  -15.5691
            31  X   F    10.0829  -14.3311
            32  X   F    10.0750  -15.1542
            33  X   F     0.0441  -14.3307
            34  X   F     0.7644  -15.5714
            35  X   F     0.0417  -15.1542
BOND        37
            1    17  18 1
            2    18  13 1
            3     5   6 2
            4    18  19 1
            5     7   8 2
            6    18  20 1
            7     8   9 1
            8    15  21 2
            9     9  10 2
            10   21  22 1
            11   10  11 1
            12   22  23 2
            13   11  12 2
            14   23  24 1
            15   12   7 1
            16   24  25 2
            17   25   7 1
            18    6   1 1
            19   23  26 1
            20   26  27 2
            21   27   1 1
            22    1   2 2
            23   10  28 1
            24    2   3 1
            25    4  29 1
            26    3   4 2
            27   28  30 1
            28    4   5 1
            29   28  31 1
            30   13  14 1
            31   28  32 1
            32   14  15 1
            33   29  33 1
            34   15  16 1
            35   29  34 1
            36   16  17 1
            37   29  35 1


entry: C10995
name: --- - Amitraz - Mitac
formula: C19H23N3
kcf:
ATOM        22
            1   C8y C    24.8705  -17.3264
            2   C8y C    24.8634  -18.7281
            3   C8x C    26.0678  -19.4316
            4   C8y C    27.2862  -18.7403
            5   C8x C    27.2933  -17.3386
            6   C8x C    26.0818  -16.6281
            7   C8x C    15.1848  -17.3476
            8   C8y C    15.1848  -18.7492
            9   C8x C    16.4027  -19.4466
            10  C8y C    17.6064  -18.7492
            11  C8y C    17.6064  -17.3476
            12  C8x C    16.4027  -16.6431
            13  N2b N    18.8124  -16.6431
            14  C2b C    20.0241  -17.3405
            15  N1c N    21.2357  -16.6360
            16  C2b C    22.4472  -17.3334
            17  N2b N    23.6588  -16.6291
            18  C1a C    21.2327  -15.2343
            19  C1a C    13.9702  -19.4473
            20  C1a C    18.8217  -19.4458
            21  C1a C    23.6450  -19.4194
            22  C1a C    28.4976  -19.4439
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     6   1 1
            5    11  13 1
            6    13  14 2
            7     1   2 2
            8    14  15 1
            9     2   3 1
            10   15  16 1
            11    3   4 2
            12   16  17 2
            13   17   1 1
            14    4   5 1
            15   15  18 1
            16    5   6 2
            17    8  19 1
            18    7   8 2
            19   10  20 1
            20    8   9 1
            21    2  21 1
            22    9  10 2
            23    4  22 1


entry: C10996
name: --- - Daminozide
formula: C6H12N2O3
kcf:
ATOM        11
            1   C1b C     4.7167  -12.4333
            2   N1b N     6.1532  -12.4333
            3   C5a C     5.4370  -12.0208
            4   O5a O     5.4381  -11.1917
            5   N1c N     6.8667  -12.0208
            6   C1a C     7.5833  -12.4292
            7   C1a C     6.8640  -11.1917
            8   C1b C     4.0042  -12.0208
            9   C6a C     3.2875  -12.4292
            10  O6a O     2.5708  -12.0167
            11  O6a O     3.2857  -13.2583
BOND        10
            1     5   6 1
            2     5   7 1
            3     3   4 2
            4     1   8 1
            5     2   3 1
            6     8   9 1
            7     2   5 1
            8     9  10 1
            9     3   1 1
            10    9  11 2


entry: C10997
name: --- - Guazatine - Iminoctadine
formula: C18H41N7
kcf:
ATOM        25
            1   N1b N     1.2833  -10.9208
            2   C1b C     1.9542  -10.5333
            3   C1b C     2.6250  -10.9167
            4   C1b C     3.3000  -10.5292
            5   C1b C     3.9708  -10.9125
            6   C1b C     4.6417  -10.5250
            7   C1b C     5.3125  -10.9083
            8   C1b C     5.9875  -10.5208
            9   C1b C     6.6583  -10.9042
            10  N1b N     7.3292  -10.5167
            11  C2c C     8.0000  -10.9000
            12  N1a N     8.6708  -10.5125
            13  N2a N     8.0018  -11.6792
            14  C1b C     1.2833  -12.9667
            15  C1b C     1.9542  -13.3542
            16  C1b C     2.6250  -12.9625
            17  C1b C     3.3000  -13.3500
            18  C1b C     3.9708  -12.9625
            19  C1b C     4.6417  -13.3458
            20  C1b C     5.3125  -12.9583
            21  C1b C     5.9875  -13.3417
            22  N1b N     6.6583  -12.9542
            23  C2c C     7.3292  -13.3375
            24  N1a N     8.0000  -12.9500
            25  N2a N     7.3310  -14.1167
BOND        24
            1    11  13 2
            2     6   7 1
            3     3   4 1
            4    14  15 1
            5     7   8 1
            6    15  16 1
            7    16  17 1
            8     8   9 1
            9    17  18 1
            10    4   5 1
            11   18  19 1
            12    9  10 1
            13   19  20 1
            14    2   3 1
            15   20  21 1
            16   10  11 1
            17   21  22 1
            18    5   6 1
            19   22  23 1
            20   11  12 1
            21   23  24 1
            22    1  14 1
            23    1   2 1
            24   23  25 2


entry: C10998
name: --- - 4-Aminobiphenyl
formula: C12H11N
kcf:
ATOM        13
            1   C8y C     4.8125  -11.9750
            2   C8x C     5.5292  -12.3875
            3   C8x C     6.2427  -11.9767
            4   C8y C     6.2436  -11.1492
            5   C8x C     5.5311  -10.7326
            6   C8x C     4.8135  -11.1475
            7   C8x C     2.6583  -12.3875
            8   C8x C     2.6583  -13.2167
            9   C8x C     3.3787  -13.6333
            10  C8x C     4.0949  -13.2167
            11  C8y C     4.0949  -12.3875
            12  C8x C     3.3787  -11.9750
            13  N1a N     6.9628  -10.7334
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12   11   1 1
            13    6   1 1
            14    4  13 1


entry: C10999
name: --- - 4,4'-Methylene-bis-(2-chloroaniline) - Methylenebis(chloroaniline)
formula: C13H12Cl2N2
kcf:
ATOM        17
            1   C8y C     5.7833  -11.6167
            2   C8x C     5.7792  -12.4458
            3   C8x C     6.4957  -12.8661
            4   C8y C     7.2164  -12.4530
            5   C8y C     7.2206  -11.6239
            6   C8x C     6.5041  -11.2078
            7   C8y C     2.9167  -11.6208
            8   C8y C     2.9167  -12.4500
            9   C8x C     3.6370  -12.8667
            10  C8x C     4.3532  -12.4500
            11  C8y C     4.3532  -11.6208
            12  C8x C     3.6370  -11.2083
            13  C1b C     5.0667  -11.2083
            14  X   Cl    2.2024  -11.2080
            15  X   Cl    7.9372  -11.2150
            16  N1a N     7.9288  -12.8733
            17  N1a N     2.2024  -12.8670
BOND        18
            1     4   5 1
            2     5   6 2
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 1
            10   11  13 1
            11   13   1 1
            12    7  14 1
            13    1   2 2
            14    5  15 1
            15    2   3 1
            16    4  16 1
            17    3   4 2
            18    8  17 1


entry: C11000
name: --- - 2,6-Dichloro-4-nitroaniline - DCNA - Dichloran
formula: C6H4Cl2N2O2
kcf:
ATOM        12
            1   C8y C     4.3958  -11.4750
            2   C8x C     4.3958  -12.3042
            3   C8y C     5.1162  -12.7208
            4   C8x C     5.8324  -12.3042
            5   C8y C     5.8324  -11.4750
            6   C8y C     5.1162  -11.0625
            7   X   Cl    3.6774  -11.0621
            8   X   Cl    6.5513  -11.0630
            9   N1a N     5.1172  -10.2333
            10  N2b N     5.1172  -13.5500 #+
            11  O3a O     4.3991  -13.9634
            12  O0  O     5.8364  -13.9616 #-
BOND        12
            1     6   1 1
            2     1   7 1
            3     1   2 2
            4     5   8 1
            5     2   3 1
            6     6   9 1
            7     3   4 2
            8     3  10 1
            9     4   5 1
            10   10  11 2
            11    5   6 2
            12   10  12 1


entry: C11001
name: --- - 2,6-Diethylaniline - DEA
formula: C10H15N
kcf:
ATOM        11
            1   C8y C     4.3458  -12.1792
            2   C8x C     4.3458  -13.0083
            3   C8x C     5.0662  -13.4250
            4   C8x C     5.7824  -13.0083
            5   C8y C     5.7824  -12.1792
            6   C8y C     5.0662  -11.7667
            7   C1b C     3.6292  -11.7667
            8   C1a C     2.9125  -12.1792
            9   C1b C     6.4958  -11.7667
            10  C1a C     7.2125  -12.1750
            11  N1a N     5.0672  -10.9375
BOND        11
            1     5   6 2
            2     6   1 1
            3     1   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     5   9 1
            8     3   4 2
            9     9  10 1
            10    4   5 1
            11    6  11 1


entry: C11002
name: --- - Isofenphos
formula: C15H24NO4PS
kcf:
ATOM        22
            1   C8y C     5.1990  -12.0738
            2   C8y C     5.9207  -12.4890
            3   C8x C     5.9191  -13.3215
            4   C8x C     5.1993  -13.7370
            5   C8x C     4.4812  -13.3199
            6   C8x C     4.4792  -12.4893
            7   O2b O     5.2004  -11.2449
            8   P1a P     4.4844  -10.8314
            9   O2b O     4.4859  -10.0023
            10  N1b N     3.7689  -11.2504
            11  C7a C     6.6347  -12.0756
            12  O7a O     7.3472  -12.4911
            13  O7a O     6.6362  -11.2466
            14  C1c C     3.0529  -10.8369
            15  C1a C     3.0528  -10.0136
            16  C1a C     2.3374  -11.2560
            17  C1b C     5.1998   -9.5890
            18  C1a C     5.9123  -10.0046
            19  S0  S     4.4922  -11.6597
            20  C1c C     8.0634  -12.0817
            21  C1a C     8.7761  -12.4974
            22  C1a C     8.0670  -11.2568
BOND        22
            1    11  12 1
            2     6   1 1
            3    11  13 2
            4     1   7 1
            5     1   2 2
            6     7   8 1
            7    10  14 1
            8     2   3 1
            9    14  15 1
            10    8   9 1
            11   14  16 1
            12    3   4 2
            13    9  17 1
            14    8  10 1
            15   17  18 1
            16    4   5 1
            17    8  19 2
            18   12  20 1
            19    2  11 1
            20   20  21 1
            21    5   6 2
            22   20  22 1


entry: C11003
name: --- - 2,4-Dimethylaniline - 2,4-DMA
formula: C8H11N
kcf:
ATOM        9
            1   C8x C     3.7333  -11.6208
            2   C8x C     3.7333  -12.4500
            3   C8y C     4.4537  -12.8667
            4   C8x C     5.1699  -12.4500
            5   C8y C     5.1699  -11.6208
            6   C8y C     4.4537  -11.2083
            7   N1a N     4.4547  -10.3792
            8   C1a C     5.8888  -11.2089
            9   C1a C     4.4547  -13.6958
BOND        9
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5     6   7 1
            6     1   2 2
            7     5   8 1
            8     2   3 1
            9     3   9 1


entry: C11004
name: --- - 2,6-Dimethylaniline - 2,6-DMA
formula: C8H11N
kcf:
ATOM        9
            1   C8y C     4.3458  -12.1792
            2   C8x C     4.3458  -13.0083
            3   C8x C     5.0662  -13.4250
            4   C8x C     5.7824  -13.0083
            5   C8y C     5.7824  -12.1792
            6   C8y C     5.0662  -11.7667
            7   C1a C     3.6274  -11.7663
            8   N1a N     5.0672  -10.9375
            9   C1a C     6.5013  -11.7672
BOND        9
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5     1   7 1
            6     1   2 2
            7     6   8 1
            8     2   3 1
            9     5   9 1


entry: C11005
name: --- - Isoproturon
formula: C12H18N2O
kcf:
ATOM        15
            1   C8x C     3.6292  -11.6292
            2   C8y C     3.6292  -12.4542
            3   C8x C     4.3495  -12.8667
            4   C8x C     5.0657  -12.4542
            5   C8y C     5.0657  -11.6292
            6   C8x C     4.3495  -11.2167
            7   N1b N     5.7792  -11.2167
            8   C5a C     6.4958  -11.6250
            9   N1c N     7.2125  -11.2125
            10  C1a C     7.9250  -11.6208
            11  O5a O     6.4917  -12.4500
            12  C1a C     7.2083  -10.3917
            13  C1c C     2.9125  -12.8625
            14  C1a C     2.9125  -13.6833
            15  C1a C     2.1958  -12.4500
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8     8  11 2
            9     5   6 2
            10    9  12 1
            11    6   1 1
            12    2  13 1
            13   13  14 1
            14    5   7 1
            15   13  15 1


entry: C11006
name: --- - 2,4-Dinitrotoluene - 2,4-DNT
formula: C7H6N2O4
kcf:
ATOM        13
            1   C8x C     3.6250  -11.5958
            2   C8x C     3.6250  -12.4250
            3   C8y C     4.3454  -12.8417
            4   C8x C     5.0615  -12.4250
            5   C8y C     5.0615  -11.5958
            6   C8y C     4.3454  -11.1833
            7   C1a C     4.3464  -10.3542
            8   N2b N     5.7805  -11.1839 #+
            9   N2b N     4.3464  -13.6708 #+
            10  O3a O     6.4988  -11.5969
            11  O0  O     5.7811  -10.3547 #-
            12  O3a O     3.6283  -14.0842
            13  O0  O     5.0656  -14.0824 #-
BOND        13
            1     6   7 1
            2     1   2 2
            3     5   8 1
            4     2   3 1
            5     3   9 1
            6     3   4 2
            7     8  10 2
            8     4   5 1
            9     8  11 1
            10    5   6 2
            11    9  12 2
            12    6   1 1
            13    9  13 1


entry: C11007
name: --- - Linuron
formula: C9H10Cl2N2O2
kcf:
ATOM        15
            1   C8x C     2.7792  -11.6833
            2   C8y C     2.7792  -12.5125
            3   C8y C     3.4995  -12.9292
            4   C8x C     4.2157  -12.5125
            5   C8y C     4.2157  -11.6833
            6   C8x C     3.4995  -11.2708
            7   N1b N     4.9292  -11.2708
            8   C5a C     5.6458  -11.6792
            9   N1c N     6.3625  -11.2667
            10  O2a O     7.0750  -11.6750
            11  O5a O     5.6417  -12.5083
            12  C1a C     6.3583  -10.4375
            13  X   Cl    2.0625  -12.9250
            14  X   Cl    3.4917  -13.7583
            15  C1a C     7.7917  -11.2583
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8     8  11 2
            9     5   6 2
            10    9  12 1
            11    6   1 1
            12    2  13 1
            13    3  14 1
            14    5   7 1
            15   10  15 1


entry: C11008
name: --- - 2,6-Dinitrotoluene - 2,6-DNT
formula: C7H6N2O4
kcf:
ATOM        13
            1   C8y C     4.3458  -12.3000
            2   C8x C     4.3458  -13.1292
            3   C8x C     5.0662  -13.5458
            4   C8x C     5.7824  -13.1292
            5   C8y C     5.7824  -12.3000
            6   C8y C     5.0662  -11.8875
            7   N2b N     6.5013  -11.8880 #+
            8   N2b N     3.6274  -11.8871 #+
            9   C1a C     5.0672  -11.0583
            10  O3a O     7.2196  -12.3011
            11  O0  O     6.5019  -11.0589 #-
            12  O0  O     3.6278  -11.0580 #-
            13  O3a O     2.9086  -12.2993
BOND        13
            1     5   7 1
            2     1   2 2
            3     1   8 1
            4     2   3 1
            5     6   9 1
            6     3   4 2
            7     7  10 2
            8     4   5 1
            9     7  11 1
            10    5   6 2
            11    8  12 1
            12    6   1 1
            13    8  13 2


entry: C11009
name: --- - Chlorbromuron
formula: C9H10BrClN2O2
kcf:
ATOM        15
            1   C8x C     2.7792  -11.6833
            2   C8y C     2.7792  -12.5125
            3   C8y C     3.4995  -12.9292
            4   C8x C     4.2157  -12.5125
            5   C8y C     4.2157  -11.6833
            6   C8x C     3.4995  -11.2708
            7   N1b N     4.9292  -11.2708
            8   C5a C     5.6458  -11.6792
            9   N1c N     6.3625  -11.2667
            10  O2a O     7.0750  -11.6750
            11  O5a O     5.6417  -12.5083
            12  C1a C     6.3583  -10.4375
            13  X   Br    2.0625  -12.9250
            14  X   Cl    3.4917  -13.7583
            15  C1a C     7.7917  -11.2583
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8     8  11 2
            9     5   6 2
            10    9  12 1
            11    6   1 1
            12    2  13 1
            13    3  14 1
            14    5   7 1
            15   10  15 1


entry: C11010
name: --- - 2-Fluoroaniline
formula: C6H6FN
kcf:
ATOM        8
            1   C8x C     3.9875  -12.1792
            2   C8x C     3.9875  -13.0083
            3   C8x C     4.7079  -13.4250
            4   C8x C     5.4199  -13.0083
            5   C8y C     5.4199  -12.1792
            6   C8y C     4.7079  -11.7667
            7   N1a N     4.7089  -10.9375
            8   X   F     6.1388  -11.7672
BOND        8
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     6   7 1
            7     1   2 2
            8     5   8 1


entry: C11011
name: --- - Metoxuron - Dosanex
formula: C10H13ClN2O2
kcf:
ATOM        15
            1   C8x C    14.8834  -14.9208
            2   C8y C    14.8834  -15.7500
            3   C8y C    15.6037  -16.1625
            4   C8x C    16.3199  -15.7500
            5   C8y C    16.3199  -14.9208
            6   C8x C    15.6037  -14.5042
            7   N1b N    17.0334  -14.5083
            8   C5a C    17.7500  -14.9250
            9   N1c N    18.4667  -14.5125
            10  C1a C    19.1792  -14.9292
            11  O2a O    14.1667  -16.1625
            12  O5a O    17.7459  -15.7542
            13  C1a C    18.4625  -13.6833
            14  X   Cl   15.6047  -16.9875
            15  C1a C    13.4528  -15.7490
BOND        15
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     2  11 1
            8     5   6 2
            9     6   1 1
            10    8  12 2
            11    5   7 1
            12    9  13 1
            13    3  14 1
            14    1   2 2
            15   11  15 1


entry: C11012
name: --- - Pencycuron
formula: C19H21ClN2O
kcf:
ATOM        23
            1   C8y C     2.8083  -12.8000
            2   C8x C     2.0917  -12.3833
            3   C8x C     1.3782  -12.7983
            4   C8x C     1.3772  -13.6258
            5   C8x C     2.0897  -14.0383
            6   C8x C     2.8073  -13.6275
            7   C8x C     7.8208  -12.3833
            8   C8y C     7.8208  -11.5542
            9   C8x C     7.1005  -11.1417
            10  C8x C     6.3885  -11.5542
            11  C8y C     6.3885  -12.3833
            12  C8x C     7.1005  -12.8000
            13  C1b C     5.6750  -12.8000
            14  N1c N     4.9583  -12.3833
            15  C5a C     4.2417  -12.8000
            16  N1b N     3.5250  -12.3833
            17  X   Cl    8.5417  -11.1458
            18  C1y C     4.9647  -11.5532
            19  C1x C     5.6363  -11.0682
            20  C1x C     5.3772  -10.2794
            21  C1x C     4.5481  -10.2795
            22  C1x C     4.2931  -11.0683
            23  O5a O     4.2458  -13.6292
BOND        25
            1    11  12 2
            2    12   7 1
            3     6   1 2
            4    11  13 1
            5    13  14 1
            6     1   2 1
            7    14  15 1
            8     2   3 2
            9    15  16 1
            10   16   1 1
            11    3   4 1
            12    8  17 1
            13    4   5 2
            14    5   6 1
            15    7   8 2
            16    8   9 1
            17    9  10 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  18 1
            23   14  18 1
            24   10  11 1
            25   15  23 2


entry: C11013
name: --- - 3-Fluoroaniline
formula: C6H6FN
kcf:
ATOM        8
            1   C8x C     3.9875  -12.1042
            2   C8x C     3.9875  -12.9333
            3   C8x C     4.7079  -13.3458
            4   C8y C     5.4199  -12.9333
            5   C8x C     5.4199  -12.1042
            6   C8y C     4.7079  -11.6875
            7   N1a N     4.7089  -10.8583
            8   X   F     6.1388  -13.3453
BOND        8
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     6   7 1
            7     1   2 2
            8     4   8 1


entry: C11014
name: --- - 4-Fluoroaniline
formula: C6H6FN
kcf:
ATOM        8
            1   C8x C     4.3458  -11.6833
            2   C8x C     4.3458  -12.5125
            3   C8y C     5.0662  -12.9292
            4   C8x C     5.7824  -12.5125
            5   C8x C     5.7824  -11.6833
            6   C8y C     5.0662  -11.2708
            7   N1a N     5.0672  -10.4417
            8   X   F     5.0672  -13.7583
BOND        8
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     6   7 1
            7     1   2 2
            8     3   8 1


entry: C11015
name: --- - Aldicarb
formula: C7H14N2O2S
kcf:
ATOM        12
            1   C1a C    10.1626   -6.5575
            2   S2a S     9.4502   -6.9744
            3   C1d C     8.7334   -6.5579
            4   C2b C     8.0169   -6.9748
            5   N2b N     7.3001   -6.5583
            6   O7a O     6.5835   -6.9752
            7   C7a C     5.8668   -6.5587
            8   N1b N     5.1502   -6.9756
            9   C1a C     4.4376   -6.5591
            10  C1a C     8.3207   -5.8414
            11  O7a O     5.8707   -5.7296
            12  C1a C     9.1499   -5.8412
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     8   9 1
            6     4   5 2
            7     3  10 1
            8     2   3 1
            9     7  11 2
            10    5   6 1
            11    3  12 1


entry: C11016
name: --- - Diphenylamine
formula: C12H11N
kcf:
ATOM        13
            1   C8y C     5.7792  -11.9875
            2   C8x C     5.7750  -12.8167
            3   C8x C     6.4916  -13.2328
            4   C8x C     7.2123  -12.8239
            5   C8x C     7.2164  -11.9947
            6   C8x C     6.4999  -11.5744
            7   C8x C     2.9125  -11.9833
            8   C8x C     2.9125  -12.8125
            9   C8x C     3.6329  -13.2250
            10  C8x C     4.3490  -12.8125
            11  C8y C     4.3490  -11.9833
            12  C8x C     3.6329  -11.5667
            13  N1b N     5.0625  -11.5708
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12    6   1 1
            13   11  13 1
            14   13   1 1


entry: C11017
name: --- - BAS 490 F - Kresoxim-methyl
formula: C18H19NO4
kcf:
ATOM        23
            1   C8x C     5.1625  -13.6292
            2   C8x C     5.8749  -14.0411
            3   C8x C     6.5914  -13.6364
            4   C8x C     6.5956  -12.8072
            5   C8x C     1.6042  -11.5625
            6   C8x C     1.6042  -12.3875
            7   C8y C     2.3162  -12.8000
            8   C8y C     3.0324  -12.3875
            9   C8x C     3.0324  -11.5625
            10  C8x C     2.3162  -11.1500
            11  O2a O     3.7375  -12.8000
            12  C1b C     4.4583  -12.3875
            13  C8y C     5.1667  -12.8000
            14  C8y C     5.8802  -12.3892
            15  C2c C     5.8811  -11.5659
            16  C7a C     5.1686  -11.1534
            17  O7a O     4.4593  -11.5642
            18  C1a C     3.7333  -11.1500
            19  C1a C     2.3083  -13.6292
            20  O7a O     5.1625  -10.3250
            21  N2b N     6.5917  -11.1500
            22  O2a O     7.3042  -11.5625
            23  C1a C     8.0167  -11.1500
BOND        24
            1     8  11 1
            2    11  12 1
            3    13   1 2
            4     1   2 1
            5     2   3 2
            6     3   4 1
            7     4  14 2
            8     5   6 2
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14    6   7 1
            15   17  18 1
            16    7   8 2
            17    7  19 1
            18    8   9 1
            19   16  20 2
            20    9  10 2
            21   15  21 2
            22   10   5 1
            23   21  22 1
            24   22  23 1


entry: C11018
name: --- - Azinphos methyl
formula: C10H12N3O3PS2
kcf:
ATOM        19
            1   C8x C     1.9458  -12.3000
            2   C8x C     1.9458  -13.1292
            3   C8x C     2.6662  -13.5458
            4   C8x C     2.6662  -11.8875
            5   C8y C     3.3824  -12.3000
            6   C8y C     3.3788  -13.1292
            7   N5x N     4.0957  -13.5489
            8   N5x N     4.8161  -13.1353
            9   N4y N     4.8196  -12.3061
            10  C8y C     4.1028  -11.8906
            11  C1b C     5.5333  -11.8917
            12  S2a S     6.2458  -12.3000
            13  P1a P     6.9625  -11.8875
            14  O5x O     4.0958  -11.0583
            15  O2b O     6.9625  -11.0625
            16  C1a C     6.2458  -10.6500
            17  O2b O     7.6792  -12.2958
            18  C1a C     7.6792  -13.1208
            19  S0  S     7.6792  -11.4667
BOND        20
            1     8   9 1
            2     9  10 1
            3    10   5 1
            4     9  11 1
            5     1   2 2
            6    11  12 1
            7     2   3 1
            8    12  13 1
            9     3   6 2
            10   10  14 2
            11    5   4 2
            12   13  15 1
            13    4   1 1
            14   15  16 1
            15    5   6 1
            16   13  17 1
            17    6   7 1
            18   17  18 1
            19    7   8 2
            20   13  19 2


entry: C11019
name: --- - Pendimethalin
formula: C13H19N3O4
kcf:
ATOM        20
            1   C8y C     4.1042  -12.4500
            2   C8x C     4.1042  -13.2792
            3   C8y C     4.8245  -13.6958
            4   C8y C     5.5407  -13.2792
            5   C8y C     5.5407  -12.4500
            6   C8y C     4.8245  -12.0375
            7   N1b N     4.8256  -11.2083
            8   C1c C     5.5447  -10.7926
            9   C1b C     5.5458   -9.9634
            10  C1b C     6.2587  -11.2101
            11  C1a C     6.9778  -10.7944
            12  N2b N     6.2555  -12.0380 #+
            13  N2b N     3.3857  -12.0371 #+
            14  C1a C     6.2555  -13.6953
            15  C1a C     4.8256  -14.5250
            16  O0  O     6.9708  -11.6167 #-
            17  O3a O     6.9708  -12.4500
            18  O0  O     3.3862  -11.2080 #-
            19  O3a O     2.6669  -12.4493
            20  C1a C     6.2608   -9.5518
BOND        20
            1     8  10 1
            2     4   5 1
            3    10  11 1
            4     5   6 2
            5     5  12 1
            6     6   1 1
            7     1  13 1
            8     4  14 1
            9     6   7 1
            10    3  15 1
            11    1   2 2
            12   12  16 1
            13    7   8 1
            14   12  17 2
            15    2   3 1
            16   13  18 1
            17    8   9 1
            18   13  19 2
            19    3   4 2
            20    9  20 1


entry: C11020
name: --- - 2,4-DP - Dichlorprop - 2-(2,4-Dichlorophenoxy)propionic acid
formula: C9H8Cl2O3
kcf:
ATOM        14
            1   C8x C     3.7333  -12.5125
            2   C8x C     3.7333  -13.3417
            3   C8y C     4.4537  -13.7583
            4   C8x C     5.1699  -13.3417
            5   C8y C     5.1699  -12.5125
            6   C8y C     4.4537  -12.1000
            7   O2a O     4.4547  -11.2708
            8   C1c C     5.1739  -10.8551
            9   C6a C     5.1749  -10.0259
            10  O6a O     5.8941   -9.6143
            11  O6a O     4.4568   -9.6125
            12  X   Cl    5.8888  -12.1005
            13  X   Cl    4.4547  -14.5875
            14  C1a C     5.8920  -11.2726
BOND        14
            1     6   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9     9  11 2
            10    5   6 2
            11    5  12 1
            12    6   1 1
            13    3  13 1
            14    8  14 1


entry: C11021
name: --- - Diclofop methyl
formula: C16H14Cl2O4
kcf:
ATOM        22
            1   C8y C     2.7833  -12.5083
            2   C8x C     2.7792  -11.6792
            3   C8x C     2.0584  -11.2703
            4   C8y C     1.3419  -11.6864
            5   C8x C     1.3461  -12.5155
            6   C8y C     2.0668  -12.9286
            7   C8x C     4.2167  -11.6792
            8   C8y C     4.2167  -12.5083
            9   C8x C     4.9370  -12.9250
            10  C8x C     5.6532  -12.5083
            11  C8y C     5.6532  -11.6792
            12  C8x C     4.9370  -11.2667
            13  O2a O     6.3667  -11.2708
            14  C1c C     7.0792  -11.6833
            15  C7a C     7.7958  -11.2750
            16  O7a O     8.5125  -11.6875
            17  C1a C     9.2292  -11.2792
            18  O7a O     7.7976  -10.4458
            19  C1a C     7.0774  -12.5125
            20  O2a O     3.5000  -12.9250
            21  X   Cl    0.6253  -11.2775
            22  X   Cl    2.0709  -13.7578
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     6   1 1
            5    11  13 1
            6    13  14 1
            7     1   2 2
            8    14  15 1
            9     2   3 1
            10   15  16 1
            11    3   4 2
            12   16  17 1
            13    4   5 1
            14   15  18 2
            15    5   6 2
            16   14  19 1
            17    7   8 2
            18    8  20 1
            19   20   1 1
            20    8   9 1
            21    4  21 1
            22    9  10 2
            23    6  22 1


entry: C11022
name: --- - Butamifos - Cremart
formula: C13H21N2O4PS
kcf:
ATOM        21
            1   C8y C     6.3049  -13.1008
            2   C8x C     6.3041  -13.9315
            3   C8x C     5.5847  -14.3467
            4   C8y C     4.8702  -13.9312
            5   C8x C     4.8675  -13.1026
            6   C8y C     5.5827  -12.6875
            7   N2b N     7.0207  -12.6856 #+
            8   O3a O     7.7357  -13.0970
            9   O0  O     7.0221  -11.8570 #-
            10  C1a C     4.1577  -14.3463
            11  O2b O     5.5872  -11.8609
            12  P1a P     4.8723  -11.4453
            13  N1b N     4.1566  -11.8563
            14  C1c C     3.4401  -11.4465
            15  C1b C     2.7243  -11.8575
            16  C1a C     2.0094  -11.4421
            17  C1a C     3.4451  -10.6158
            18  O2b O     4.8717  -10.6245
            19  C1b C     5.5874  -10.2135
            20  C1a C     6.3080  -10.6191
            21  S0  S     4.8901  -12.2768
BOND        21
            1     4   5 2
            2     6  11 1
            3     5   6 1
            4    11  12 1
            5     6   1 2
            6    12  13 1
            7    13  14 1
            8     1   7 1
            9    14  15 1
            10    1   2 1
            11   15  16 1
            12    7   8 2
            13   14  17 1
            14    2   3 2
            15   12  18 1
            16    7   9 1
            17   18  19 1
            18    3   4 1
            19   19  20 1
            20    4  10 1
            21   12  21 2


entry: C11023
name: --- - O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate
formula: C13H21N2O4PS
comment: Butamifos's isomer
kcf:
ATOM        21
            1   C8x C     5.7799   -5.5591
            2   C8x C     5.7791   -6.3898
            3   C8y C     5.0597   -6.8050
            4   C8y C     4.3452   -6.3895
            5   C8x C     4.3425   -5.5609
            6   C8y C     5.0577   -5.1458
            7   C1a C     3.6327   -6.8046
            8   O2b O     5.0622   -4.3192
            9   P1a P     4.3473   -3.9036
            10  N1b N     3.6316   -4.3146
            11  C1c C     2.9151   -3.9048
            12  C1b C     2.1993   -4.3158
            13  C1a C     1.4844   -3.9004
            14  C1a C     2.9201   -3.0741
            15  O2b O     4.3467   -3.0828
            16  C1b C     5.0624   -2.6718
            17  C1a C     5.7830   -3.0774
            18  S0  S     4.3651   -4.7351
            19  N2b N     5.0538   -7.6310 #+
            20  O0  O     4.3386   -8.0423 #-
            21  O3a O     5.7676   -8.0446
BOND        21
            1     5   6 1
            2     8   9 1
            3     6   1 2
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7     1   2 1
            8    12  13 1
            9    11  14 1
            10    2   3 2
            11    9  15 1
            12   15  16 1
            13    3   4 1
            14   16  17 1
            15    4   7 1
            16    9  18 2
            17    4   5 2
            18    6   8 1
            19   19  20 1
            20   19  21 2
            21    3  19 1


entry: C11024
name: --- - Fenoxaprop ethyl
formula: C18H16ClNO5
kcf:
ATOM        25
            1   C8y C     3.3421  -12.7545
            2   N5x N     2.5758  -13.0751
            3   O2x O     3.2721  -11.9266
            4   C8y C     4.7708  -12.7875
            5   C8x C     4.7708  -11.9583
            6   C8x C     5.4912  -11.5417
            7   C8y C     6.2074  -11.9583
            8   C8x C     6.2074  -12.7875
            9   C8x C     5.4912  -13.2000
            10  O2a O     6.9208  -11.5458
            11  C1c C     7.6375  -11.9625
            12  C7a C     8.3542  -11.5500
            13  O7a O     9.0708  -11.9667
            14  C1b C     9.7833  -11.5542
            15  C1a C    10.5000  -11.9708
            16  C1a C     7.6357  -12.7917
            17  O7a O     8.3560  -10.7208
            18  O2a O     4.0542  -13.2000
            19  C8y C     2.4656  -11.7360
            20  C8y C     2.0404  -12.4427
            21  C8x C     1.2141  -12.4291
            22  C8x C     0.8130  -11.7088
            23  C8y C     1.2383  -11.0022
            24  C8x C     2.0645  -11.0158
            25  X   Cl    0.8375  -10.2748
BOND        27
            1    11  12 1
            2     3   1 1
            3    12  13 1
            4    13  14 1
            5     4   5 2
            6    14  15 1
            7     5   6 1
            8    11  16 1
            9     6   7 2
            10   12  17 2
            11    7   8 1
            12    4  18 1
            13   18   1 1
            14    8   9 2
            15    9   4 1
            16    1   2 2
            17    7  10 1
            18    2  20 1
            19   10  11 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  19 2
            26   19   3 1
            27   23  25 1


entry: C11025
name: --- - Coumaphos
formula: C14H16ClO5PS
kcf:
ATOM        22
            1   C8x C     4.5630  -11.4083
            2   C8x C     4.5630  -13.0667
            3   C8y C     3.8510  -12.6542
            4   C8y C     3.8545  -11.8250
            5   O7x O     3.1376  -11.4053
            6   C8y C     2.4172  -11.8189
            7   C8y C     2.4137  -12.6481
            8   C8y C     3.1306  -13.0636
            9   C8y C     5.2833  -11.8250
            10  C8x C     5.2833  -12.6542
            11  O2b O     6.0020  -11.4083
            12  P1a P     6.7206  -11.8250
            13  O2b O     6.7204  -12.6542
            14  C1b C     7.4389  -13.0669
            15  C1a C     8.1576  -12.6546
            16  O2b O     7.4394  -11.4085
            17  C1b C     7.4417  -10.5875
            18  C1a C     6.7250  -10.1792
            19  S0  S     6.0042  -12.2417
            20  C1a C     3.1375  -13.8958
            21  X   Cl    1.7000  -13.0667
            22  O7x O     1.7042  -11.4042
BOND        23
            1     9  10 1
            2    12  11 1
            3    11   9 1
            4     2  10 2
            5     3   4 2
            6     4   5 1
            7     5   6 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   16  12 1
            12    6   7 1
            13   16  17 1
            14    7   8 2
            15   17  18 1
            16    8   3 1
            17   12  19 2
            18    9   1 2
            19    8  20 1
            20    1   4 1
            21    7  21 1
            22    3   2 1
            23    6  22 2


entry: C11026
name: --- - Coumaphos anti-dimer
formula: C28H32Cl2O10P2S2
kcf:
ATOM        44
            1   O2b O     0.1917  -13.8500
            2   C1b C     0.1875  -14.6792
            3   C1a C     0.9041  -15.0994
            4   O2b O     1.6289  -13.8572
            5   P1a P     0.9124  -13.4411
            6   C7x C     4.9125  -10.6333
            7   O7x O     5.6329  -10.2208
            8   C8y C     6.3490  -10.6333
            9   C8y C     6.3455  -11.4625
            10  C8x C     7.0582  -11.8822
            11  C8x C     7.7786  -11.4686
            12  C8y C     7.7821  -10.6394
            13  C8x C     7.0653  -10.2239
            14  C1z C     4.9125  -11.4625
            15  C1z C     5.6329  -11.8792
            16  C1z C     5.2218  -12.5980
            17  C1z C     4.4958  -12.1829
            18  O7x O     4.5058  -13.8523
            19  C7x C     5.2267  -13.4327
            20  C8y C     3.7798  -13.4413
            21  C8y C     3.7793  -12.6093
            22  C8x C     3.0621  -12.1916
            23  C8x C     3.0631  -13.8557
            24  O2b O     8.4958  -10.2250
            25  P1a P     9.2125  -10.6333
            26  O7x O     5.9417  -13.8417
            27  X   Cl    5.9375  -13.0083
            28  C1a C     3.7750  -11.7667
            29  C1a C     6.3458  -12.2917
            30  X   Cl    4.1917  -11.0500
            31  O7x O     4.1917  -10.2208
            32  C8y C     2.3384  -13.4417
            33  C8x C     2.3384  -12.6167
            34  O2b O     0.9083  -12.6167
            35  C1b C     0.1933  -12.2021
            36  C1a C    -0.5217  -12.6167
            37  S0  S     1.6250  -13.0167
            38  O2b O     9.2125  -11.4583
            39  C1b C     9.9292  -11.8750
            40  C1a C    10.6458  -11.4542
            41  O2b O     9.9292  -10.2208
            42  C1b C     9.9292   -9.3958
            43  C1a C     9.2083   -8.9792
            44  S0  S     8.4917  -11.0458
BOND        48
            1     6  14 1
            2     8   9 2
            3    20  21 2
            4    21  22 1
            5    22  33 2
            6    32  23 2
            7    23  20 1
            8     9  10 1
            9    12  24 1
            10   10  11 2
            11   24  25 1
            12   11  12 1
            13   19  26 2
            14   12  13 2
            15   16  27 1 #Down
            16   13   8 1
            17   17  28 1 #Up
            18   15   9 1
            19   15  29 1 #Up
            20    8   7 1
            21   14  30 1 #Down
            22   17  14 1
            23    6  31 2
            24   14  15 1
            25   15  16 1
            26    4  32 1
            27   32  33 1
            28    7   6 1
            29    2   3 1
            30    4   5 1
            31    5  34 1
            32   34  35 1
            33   35  36 1
            34    5   1 1
            35    5  37 2
            36   16  17 1
            37   25  38 1
            38   17  21 1
            39   38  39 1
            40   20  18 1
            41   39  40 1
            42   18  19 1
            43   25  41 1
            44   19  16 1
            45   41  42 1
            46   42  43 1
            47    1   2 1
            48   25  44 2


entry: C11027
name: --- - Coumaphos syn-dimer
formula: C28H32Cl2O10P2S2
kcf:
ATOM        44
            1   O2b O     0.1917  -13.8500
            2   C1b C     0.1875  -14.6792
            3   C1a C     0.9041  -15.0994
            4   O2b O     1.6289  -13.8572
            5   P1a P     0.9124  -13.4411
            6   C7x C     4.9125  -10.6333
            7   O7x O     5.6329  -10.2208
            8   C8y C     6.3490  -10.6333
            9   C8y C     6.3455  -11.4625
            10  C8x C     7.0582  -11.8822
            11  C8x C     7.7786  -11.4686
            12  C8y C     7.7821  -10.6394
            13  C8x C     7.0653  -10.2239
            14  C1z C     4.9125  -11.4625
            15  C1z C     5.6329  -11.8792
            16  C1z C     5.2218  -12.5980
            17  C1z C     4.4958  -12.1829
            18  O7x O     4.5058  -13.8523
            19  C7x C     5.2267  -13.4327
            20  C8y C     3.7798  -13.4413
            21  C8y C     3.7793  -12.6093
            22  C8x C     3.0621  -12.1916
            23  C8x C     3.0631  -13.8557
            24  O2b O     8.4958  -10.2250
            25  P1a P     9.2125  -10.6333
            26  O7x O     5.9417  -13.8417
            27  X   Cl    5.9375  -13.0083
            28  C1a C     3.7750  -11.7667
            29  C1a C     6.3458  -12.2917
            30  X   Cl    4.1917  -11.0500
            31  O7x O     4.1917  -10.2208
            32  C8y C     2.3384  -13.4417
            33  C8x C     2.3384  -12.6167
            34  O2b O     0.9083  -12.6167
            35  C1b C     0.1933  -12.2021
            36  C1a C    -0.5217  -12.6167
            37  S0  S     1.6250  -13.0167
            38  O2b O     9.2125  -11.4583
            39  C1b C     9.9292  -11.8750
            40  C1a C    10.6458  -11.4542
            41  O2b O     9.9292  -10.2208
            42  C1b C     9.9292   -9.3958
            43  C1a C     9.2083   -8.9792
            44  S0  S     8.4917  -11.0458
BOND        48
            1     6  14 1
            2     8   9 2
            3    20  21 2
            4    21  22 1
            5    22  33 2
            6    32  23 2
            7    23  20 1
            8     9  10 1
            9    12  24 1
            10   10  11 2
            11   24  25 1
            12   11  12 1
            13   19  26 2
            14   12  13 2
            15   16  27 1 #Up
            16   13   8 1
            17   17  28 1 #Up
            18   15   9 1
            19   15  29 1 #Up
            20    8   7 1
            21   14  30 1 #Up
            22   17  14 1
            23    6  31 2
            24   14  15 1
            25   15  16 1
            26    4  32 1
            27   32  33 1
            28    7   6 1
            29    2   3 1
            30    4   5 1
            31    5  34 1
            32   34  35 1
            33   35  36 1
            34    5   1 1
            35    5  37 2
            36   16  17 1
            37   25  38 1
            38   17  21 1
            39   38  39 1
            40   20  18 1
            41   39  40 1
            42   18  19 1
            43   25  41 1
            44   19  16 1
            45   41  42 1
            46   42  43 1
            47    1   2 1
            48   25  44 2


entry: C11028
name: --- - Phosalone - Agria 1060 A
formula: C12H15ClNO4PS2
kcf:
ATOM        21
            1   C8x C     2.7417  -12.8458
            2   C8y C     2.7417  -13.6750
            3   C8x C     3.4620  -14.0875
            4   C8x C     3.4620  -12.4292
            5   C8y C     4.1782  -12.8458
            6   C8y C     4.1747  -13.6770
            7   O7x O     4.9644  -13.9359
            8   C8y C     5.4532  -13.2647
            9   N4y N     4.9699  -12.5936
            10  X   Cl    2.0208  -14.0833
            11  O7x O     6.2792  -13.2625
            12  C1b C     4.9667  -11.7667
            13  S2a S     5.6833  -11.3500
            14  P1a P     6.4000  -11.7625
            15  O2b O     7.1125  -11.3458
            16  S0  S     5.6792  -12.1708
            17  O2b O     6.4000  -12.5875
            18  C1b C     7.1125  -12.9958
            19  C1a C     7.8292  -12.5792
            20  C1b C     7.1125  -10.5208
            21  C1a C     6.4000  -10.1125
BOND        22
            1     2  10 1
            2     8  11 2
            3     1   2 1
            4     9  12 1
            5     2   3 2
            6    12  13 1
            7     3   6 1
            8    13  14 1
            9     5   4 1
            10   14  15 1
            11    5   6 2
            12   14  16 2
            13    6   7 1
            14   14  17 1
            15    7   8 1
            16   17  18 1
            17    8   9 1
            18   18  19 1
            19    9   5 1
            20   15  20 1
            21    4   1 2
            22   20  21 1


entry: C11029
name: --- - Fluazifop butyl
formula: C19H20F3NO4
kcf:
ATOM        27
            1   C8y C     1.9542  -12.9333
            2   N5x N     1.9500  -12.1042
            3   C8x C     1.2293  -11.6911
            4   C8y C     0.5127  -12.1114
            5   C8x C     0.5169  -12.9405
            6   C8x C     1.2376  -13.3494
            7   C8x C     3.3875  -12.1042
            8   C8y C     3.3875  -12.9333
            9   C8x C     4.1079  -13.3458
            10  C8x C     4.8240  -12.9333
            11  C8y C     4.8240  -12.1042
            12  C8x C     4.1079  -11.6875
            13  O2a O     5.5375  -11.6875
            14  C1c C     6.2500  -12.1000
            15  C7a C     6.9667  -11.6833
            16  O7a O     7.6833  -12.0958
            17  C1b C     8.4000  -11.6792
            18  C1b C     9.1167  -12.0917
            19  C1b C     9.8333  -11.6750
            20  C1a C    10.5500  -12.0875
            21  O7a O     6.9649  -10.8542
            22  O2a O     2.6708  -13.3458
            23  C1d C    -0.2038  -11.6983
            24  C1a C     6.2518  -12.9292
            25  X   F    -0.2080  -10.8692
            26  X   F    -0.9204  -12.1186
            27  X   F    -0.9250  -11.2833
BOND        28
            1    13  14 1
            2     1   2 2
            3    14  15 1
            4     2   3 1
            5    15  16 1
            6     3   4 2
            7    16  17 1
            8     4   5 1
            9    17  18 1
            10    5   6 2
            11   18  19 1
            12    7   8 2
            13   19  20 1
            14    8   9 1
            15   15  21 2
            16    9  10 2
            17    8  22 1
            18   22   1 1
            19   10  11 1
            20    4  23 1
            21   11  12 2
            22   14  24 1
            23   12   7 1
            24   23  25 1
            25    6   1 1
            26   23  26 1
            27   11  13 1
            28   23  27 1


entry: C11030
name: --- - Quinalphos
formula: C12H15N2O3PS
kcf:
ATOM        19
            1   C8x C     1.9542  -12.2917
            2   C8x C     1.9542  -13.1208
            3   C8x C     2.6745  -13.5375
            4   C8x C     2.6745  -11.8792
            5   C8y C     3.3907  -12.2917
            6   C8y C     3.3872  -13.1208
            7   N5x N     4.1040  -13.5405
            8   N5x N     4.1111  -11.8822
            9   C8y C     4.8245  -12.2995
            10  C8x C     4.8205  -13.1248
            11  O2b O     5.5418  -11.8924
            12  C1b C     6.9690  -11.0780
            13  C1a C     6.2582  -10.6602
            14  P1a P     6.2483  -12.3060
            15  O2b O     6.2457  -13.1289
            16  C1b C     6.9577  -13.5447
            17  C1a C     7.6722  -13.1334
            18  O2b O     6.9629  -11.8989
            19  S0  S     5.5292  -12.7167
BOND        20
            1     5   4 1
            2     4   1 2
            3     9  10 1
            4    11   9 1
            5     1   2 1
            6     2   3 2
            7    11  14 1
            8    18  12 1
            9    12  13 1
            10    5   6 2
            11    6   7 1
            12    7  10 2
            13    8   5 1
            14    3   6 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   18  14 1
            19    8   9 2
            20   14  19 2


entry: C11031
name: --- - Haloxyfop methyl
formula: C16H13ClF3NO4
kcf:
ATOM        25
            1   C8y C     3.0292  -11.6792
            2   C8y C     2.3083  -11.2667
            3   C8x C     1.5886  -11.6811
            4   C8y C     1.5897  -12.5121
            5   C8x C     2.3105  -12.9288
            6   N5x N     3.0303  -12.5102
            7   C8y C     4.4583  -11.6833
            8   C8x C     4.4583  -12.5125
            9   C8x C     5.1787  -12.9292
            10  C8y C     5.8949  -12.5125
            11  C8x C     5.8949  -11.6833
            12  C8x C     5.1787  -11.2708
            13  O2a O     6.6083  -12.9250
            14  C1c C     7.3250  -12.5083
            15  C7a C     8.0417  -12.9208
            16  O7a O     8.7542  -12.5042
            17  C1a C     9.4708  -12.9167
            18  O2a O     3.7417  -11.2708
            19  C1a C     7.3232  -11.6792
            20  O7a O     8.0435  -13.7500
            21  X   Cl    2.3072  -10.4375
            22  C1d C     0.8716  -12.9298
            23  X   F     0.1524  -12.5140
            24  X   F     0.8727  -13.7589
            25  X   F     0.1500  -13.3375
BOND        26
            1     6   1 1
            2    10  13 1
            3    13  14 1
            4     1   2 2
            5    14  15 1
            6     2   3 1
            7    15  16 1
            8     3   4 2
            9    16  17 1
            10    4   5 1
            11    7  18 1
            12   18   1 1
            13    5   6 2
            14   14  19 1
            15    7   8 2
            16   15  20 2
            17    8   9 1
            18    2  21 1
            19    9  10 2
            20    4  22 1
            21   10  11 1
            22   22  23 1
            23   11  12 2
            24   22  24 1
            25   12   7 1
            26   22  25 1


entry: C11032
name: --- - Trichlopyr
formula: C7H4Cl3NO3
kcf:
ATOM        14
            1   C8y C     3.2125  -12.0958
            2   C8y C     3.2125  -12.9250
            3   C8x C     3.9329  -13.3375
            4   C8y C     4.6449  -12.9250
            5   C8y C     4.6449  -12.0958
            6   N5x N     3.9329  -11.6792
            7   O2a O     5.3583  -11.6833
            8   C1b C     6.0750  -12.1000
            9   C6a C     6.7917  -11.6875
            10  O6a O     7.5083  -12.1042
            11  O6a O     6.7935  -10.8583
            12  X   Cl    5.3638  -13.3370
            13  X   Cl    2.4941  -13.3379
            14  X   Cl    2.4941  -11.6788
BOND        14
            1     5   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9     9  11 2
            10    5   6 2
            11    4  12 1
            12    6   1 1
            13    2  13 1
            14    1  14 1


entry: C11033
name: --- - AMPA - 1-Aminomethylphosphonic acid
formula: CH6NO3P
kcf:
ATOM        6
            1   N1a N     4.0042  -12.1000
            2   C1b C     4.7208  -11.6833
            3   P1b P     5.4333  -12.1000
            4   O3b O     5.4292  -11.2708
            5   O1c O     5.4292  -12.9292
            6   O1c O     6.2625  -12.1000
BOND        5
            1     1   2 1
            2     3   4 2
            3     3   5 1
            4     2   3 1
            5     3   6 1


entry: C11034
name: --- - MK-129
formula: C21H18ClNO3
kcf:
ATOM        26
            1   C1x C    -1.7667   -2.3750
            2   C1x C    -1.7667   -3.2042
            3   C1x C    -1.0463   -3.6208
            4   C1x C    -1.0463   -1.9625
            5   C2y C    -0.3301   -2.3750
            6   C2y C    -0.3336   -3.2062
            7   C5x C     0.4561   -3.4692
            8   N1y N     0.9448   -2.7980
            9   C5x C     0.4616   -2.1227
            10  O5x O     0.7198   -1.3350
            11  O5x O     0.7078   -4.2591
            12  C8y C     1.7740   -2.8014
            13  C8x C     2.1839   -3.5221
            14  C8x C     3.0131   -3.5256
            15  C8y C     3.4285   -2.8086
            16  C8x C     3.0190   -2.0883
            17  C8x C     2.1898   -2.0849
            18  O2a O     4.2577   -2.8121
            19  C1b C     4.6773   -2.0952
            20  C8y C     5.5065   -2.0986
            21  C8x C     5.9123   -2.8176
            22  C8x C     6.7415   -2.8210
            23  C8y C     7.1611   -2.1041
            24  C8x C     6.7474   -1.3837
            25  C8x C     5.9182   -1.3803
            26  X   Cl    7.9903   -2.1075
BOND        29
            1     2   3 1
            2     3   6 1
            3     5   4 1
            4     5   6 2
            5     6   7 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  12 1
            12    7   8 1
            13   15  18 1
            14    8   9 1
            15   18  19 1
            16    9   5 1
            17   19  20 1
            18    4   1 1
            19    9  10 2
            20    7  11 2
            21    1   2 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  20 1
            28    8  12 1
            29   23  26 1


entry: C11035
name: --- - S-53482 - Flumioxazin
formula: C19H15FN2O4
kcf:
ATOM        26
            1   C1x C     1.8458  -10.6917
            2   C1x C     1.8458  -11.5208
            3   C1x C     2.5662  -11.9375
            4   C1x C     2.5662  -10.2792
            5   C2y C     3.2824  -10.6917
            6   C2y C     3.2789  -11.5228
            7   C5x C     4.0686  -11.7859
            8   N1y N     4.5573  -11.1147
            9   C5x C     4.0741  -10.4394
            10  O5x O     4.3323   -9.6517
            11  O5x O     4.3203  -12.5716
            12  C8y C     5.3865  -11.1181
            13  C8x C     5.7964  -11.8388
            14  C8x C     6.6315  -10.4050
            15  C8y C     5.8023  -10.4015
            16  C8y C     7.0410  -11.1253
            17  C8y C     6.6253  -11.8414
            18  N1y N     7.0340  -12.5573
            19  C5x C     7.8626  -12.5614
            20  C1x C     8.2824  -11.8495
            21  O2x O     7.8696  -11.1293
            22  O5x O     8.2757  -13.2820
            23  C1b C     6.6180  -13.2739
            24  C3b C     7.0270  -13.9946
            25  C3a C     7.4402  -14.7152
            26  X   F     5.3873   -9.6820
BOND        29
            1     2   3 1
            2     3   6 1
            3     5   4 1
            4    12  13 2
            5    13  17 1
            6    16  14 1
            7    14  15 2
            8    15  12 1
            9     5   6 2
            10    6   7 1
            11    7   8 1
            12    8   9 1
            13    9   5 1
            14    4   1 1
            15   16  17 2
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  16 1
            21    9  10 2
            22   19  22 2
            23   18  23 1
            24    7  11 2
            25   23  24 1
            26    1   2 1
            27   24  25 3
            28    8  12 1
            29   15  26 1


entry: C11036
name: --- - Bromobenzene
formula: C6H5Br
kcf:
ATOM        7
            1   C8x C     1.5500   -3.4583
            2   C8x C     1.5500   -4.2875
            3   C8x C     2.2704   -4.7042
            4   C8x C     2.9865   -4.2875
            5   C8x C     2.9865   -3.4583
            6   C8y C     2.2704   -3.0458
            7   X   Br    2.2714   -2.2167
BOND        7
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     6   7 1


entry: C11037
name: --- - Chlorothalonil - Tetrachloroisophthalonitrile - Daconil
formula: C8Cl4N2
kcf:
ATOM        14
            1   C8y C     5.1401  -11.3065
            2   C8y C     4.4262  -11.7168
            3   C8y C     4.4253  -12.5448
            4   C8y C     5.1401  -12.9567
            5   C8y C     5.8540  -12.5423
            6   C8y C     5.8532  -11.7200
            7   X   Cl    6.5719  -11.3106
            8   C3b C     6.5702  -12.9590
            9   X   Cl    5.1390  -13.7833
            10  X   Cl    3.7119  -12.9602
            11  X   Cl    3.7099  -11.3072
            12  C3b C     5.1385  -10.4820
            13  N3a N     7.2858  -13.3695
            14  N3a N     5.1406   -9.6555
BOND        14
            1     6   7 1
            2     1   2 2
            3     5   8 1
            4     2   3 1
            5     4   9 1
            6     3   4 2
            7     3  10 1
            8     4   5 1
            9     2  11 1
            10    5   6 2
            11    1  12 1
            12    6   1 1
            13    8  13 3
            14   12  14 3


entry: C11038
name: --- - 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate
formula: C10H17N3O11P2
kcf:
ATOM        26
            1   O1c O     7.2042  -14.2875
            2   P1b P     8.0107  -14.2872
            3   O1c O     8.0107  -13.4839
            4   O3b O     8.0045  -15.0919
            5   O2c O     8.8417  -14.2875
            6   N4y N    13.1400  -14.0672
            7   C1y C    12.6819  -15.3292
            8   C8x C    13.8470  -13.6551
            9   C8y C    12.4440  -13.6551
            10  O2x O    12.0307  -14.8595
            11  C1x C    12.4337  -16.0989
            12  C8y C    13.8470  -12.8443
            13  N5x N    12.4440  -12.8443
            14  O5x O    11.7466  -14.0604
            15  C1y C    11.3849  -15.3292
            16  C1y C    11.6242  -16.0989
            17  C8y C    13.1400  -12.4420
            18  C1b C    14.5431  -12.4420
            19  C1b C    10.6159  -15.0741
            20  O1a O    11.1482  -16.7488
            21  N1a N    13.1400  -11.6405
            22  O1a O    15.2398  -12.8395
            23  O2b O    10.4522  -14.2928
            24  P1b P     9.6482  -14.2872
            25  O1c O     9.6482  -13.4839
            26  O3b O     9.6420  -15.0919
BOND        27
            1     2   3 1
            2     2   4 2
            3     2   1 1
            4     7   6 1 #Up
            5     6   8 1
            6     6   9 1
            7     7  10 1
            8     7  11 1
            9     8  12 2
            10    9  13 1
            11    9  14 2
            12   10  15 1
            13   11  16 1
            14   12  17 1
            15   12  18 1
            16   15  19 1 #Up
            17   16  20 1 #Down
            18   17  21 1
            19   18  22 1
            20   19  23 1
            21   23  24 1
            22   24   5 1
            23   24  25 1
            24   24  26 2
            25   13  17 2
            26   15  16 1
            27    5   2 1


entry: C11039
name: --- - 2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate
formula: C10H18N3O14P3
kcf:
ATOM        30
            1   O1c O    11.4518  -15.0378
            2   P1b P    12.2625  -15.0375
            3   O1c O    12.2625  -14.2300
            4   O3b O    12.2563  -15.8463
            5   O2c O    13.0958  -15.0375
            6   P1b P    13.9065  -15.0372
            7   O1c O    13.9065  -14.2298
            8   O3b O    13.9003  -15.8461
            9   O2c O    14.7417  -15.0375
            10  N4y N    19.0650  -14.8172
            11  C1y C    18.6028  -16.0875
            12  C8x C    19.7720  -14.4051
            13  C8y C    18.3648  -14.4051
            14  O2x O    17.9474  -15.6095
            15  C1x C    18.3545  -16.8572
            16  C8y C    19.7720  -13.5901
            17  N5x N    18.3648  -13.5901
            18  O5x O    17.6591  -14.8104
            19  C1y C    17.2974  -16.0875
            20  C1y C    17.5409  -16.8572
            21  C8y C    19.0650  -13.1836
            22  C1b C    20.4722  -13.1836
            23  C1b C    16.5284  -15.8283
            24  O1a O    17.0607  -17.5113
            25  N1a N    19.0650  -12.3780
            26  O1a O    21.1732  -13.5853
            27  O2b O    16.3605  -15.0428
            28  P1b P    15.5523  -15.0372
            29  O1c O    15.5523  -14.2298
            30  O3b O    15.5462  -15.8461
BOND        31
            1     2   1 1
            2     2   3 1
            3     2   4 2
            4     6   5 1
            5     6   7 1
            6     6   8 2
            7    11  10 1 #Up
            8    10  12 1
            9    10  13 1
            10   11  14 1
            11   11  15 1
            12   12  16 2
            13   13  17 1
            14   13  18 2
            15   14  19 1
            16   15  20 1
            17   16  21 1
            18   16  22 1
            19   19  23 1 #Up
            20   20  24 1 #Down
            21   21  25 1
            22   22  26 1
            23   23  27 1
            24   27  28 1
            25   28   9 1
            26   28  29 1
            27   28  30 2
            28   17  21 2
            29   19  20 1
            30    9   6 1
            31    5   2 1


entry: C11040
name: --- - 2,6-Dichlorobenzonitrile - Dichlobanil
formula: C7H3Cl2N
kcf:
ATOM        10
            1   C8x C     4.2918  -13.3374
            2   C8x C     4.9994  -13.7627
            3   C8x C     5.7189  -13.3559
            4   C8y C     5.7321  -12.5338
            5   C8y C     5.0244  -12.1126
            6   C8y C     4.3036  -12.5094
            7   X   Cl    3.5965  -12.0875
            8   X   Cl    6.4503  -12.1320
            9   C3b C     5.0360  -11.2861
            10  N3a N     5.0511  -10.4618
BOND        10
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     6   7 1
            5     1   2 2
            6     4   8 1
            7     2   3 1
            8     5   9 1
            9     3   4 2
            10    9  10 3


entry: C11041
name: --- - 2,6-Dichlorothiobenzamide - Chlorthiamid
formula: C7H5Cl2NS
kcf:
ATOM        11
            1   C8x C     4.3121  -13.3546
            2   C8x C     5.0268  -13.7637
            3   C8x C     5.7393  -13.3490
            4   C8y C     5.7386  -12.5267
            5   C8y C     5.0239  -12.1134
            6   C8y C     4.3100  -12.5267
            7   X   Cl    3.5958  -12.1125
            8   X   Cl    6.4499  -12.1088
            9   C2c C     5.0215  -11.2869
            10  S0  S     5.7371  -10.8762
            11  N1a N     4.3071  -10.8772
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     4   8 1
            6     2   3 1
            7     5   9 1
            8     3   4 2
            9     9  10 2
            10    4   5 1
            11    9  11 1


entry: C11042
name: --- - Hexachlorobenzene
formula: C6Cl6
kcf:
ATOM        12
            1   C8y C     1.2273   -4.9440
            2   C8y C     1.9444   -5.3587
            3   C8y C     1.2273   -4.1212
            4   X   Cl    0.5026   -5.3587
            5   C8y C     2.6568   -4.9440
            6   X   Cl    1.9389   -6.1939
            7   C8y C     1.9444   -3.7107
            8   X   Cl    0.5026   -3.7107
            9   C8y C     2.6568   -4.1151
            10  X   Cl    3.3773   -5.3526
            11  X   Cl    1.9444   -2.8694
            12  X   Cl    3.3773   -3.7010
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1


entry: C11043
name: --- - Methoxychlor
formula: C16H15Cl3O2
kcf:
ATOM        21
            1   C8x C    -0.9292   -4.2542
            2   C8y C    -0.9292   -5.0708
            3   C8x C    -0.2213   -5.4792
            4   C8x C     0.4865   -5.0708
            5   C8y C     0.4865   -4.2542
            6   C8x C    -0.2213   -3.8458
            7   C1c C     1.1930   -3.8464
            8   C8y C     1.8988   -4.2552
            9   C8x C     1.8949   -5.0707
            10  C8x C     2.6049   -5.4796
            11  C8y C     3.3114   -5.0718
            12  C8x C     3.3120   -4.2551
            13  C8x C     2.6061   -3.8463
            14  C1d C     1.1936   -3.0297
            15  X   Cl    1.9000   -2.6219
            16  X   Cl    0.4878   -2.6208
            17  X   Cl    1.2237   -1.9813
            18  O2a O    -1.6351   -5.4795
            19  O2a O     4.0172   -5.4807
            20  C1a C    -2.3414   -5.0716
            21  C1a C     4.7236   -5.0729
BOND        22
            1     6   1 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13   8 1
            8     7  14 1
            9     5   7 1
            10   14  15 1
            11    1   2 2
            12   14  16 1
            13    7   8 1
            14   14  17 1
            15    2   3 1
            16    2  18 1
            17    3   4 2
            18   11  19 1
            19    4   5 1
            20   18  20 1
            21    5   6 2
            22   19  21 1


entry: C11044
name: --- - 2,2',4,4',5-Pentachlorodiphenyl ether
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8x C     2.9625  -12.6417
            2   C8y C     2.9625  -11.8125
            3   C8x C     3.6829  -11.3959
            4   C8x C     4.3991  -11.8125
            5   C8y C     4.3991  -12.6417
            6   C8y C     3.6829  -13.0542
            7   O2a O     5.1180  -13.0537
            8   C8y C     5.8363  -12.6406
            9   C8x C     5.8325  -11.8126
            10  C8y C     6.5508  -11.3954
            11  C8y C     7.2697  -11.8116
            12  C8x C     7.2703  -12.6407
            13  C8y C     6.5520  -13.0538
            14  X   Cl    3.6839  -13.8834
            15  X   Cl    2.2483  -11.3955
            16  X   Cl    6.5513  -13.8829
            17  X   Cl    6.5502  -10.5663
            18  X   Cl    7.9842  -11.3992
BOND        19
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5     8   9 2
            6     9  10 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13   8 1
            11    6  14 1
            12    5   7 1
            13    2  15 1
            14    1   2 2
            15   13  16 1
            16    7   8 1
            17    2   3 1
            18   10  17 1
            19   11  18 1


entry: C11045
name: --- - Aspartame
formula: C14H18N2O5
kcf:
ATOM        21
            1   C8y C    24.2173  -16.2763
            2   C8x C    25.4305  -16.9816
            3   C8x C    26.6456  -16.2792
            4   C8x C    26.6473  -14.8782
            5   C8x C    25.4339  -14.1799
            6   C8x C    24.2190  -14.8754
            7   O6a O    15.7311  -18.3995
            8   C6a C    16.9443  -19.0910
            9   C1b C    18.1576  -18.3926
            10  C1c C    19.3710  -19.0839
            11  C5a C    20.5773  -18.3855
            12  N1b N    21.7905  -19.0767
            13  C1c C    23.0039  -18.3784
            14  C7a C    24.2173  -19.0698
            15  O7a O    25.4305  -18.3714
            16  C1a C    26.6439  -19.0627
            17  O6a O    16.9373  -20.4946
            18  N1a N    19.3639  -20.4877
            19  O5a O    20.5702  -16.9816
            20  O7a O    24.2102  -20.4735
            21  C1b C    23.0039  -16.9816
BOND        21
            1    10  11 1
            2     5   6 2
            3    11  12 1
            4     6   1 1
            5    12  13 1
            6    13  14 1
            7     1   2 2
            8    14  15 1
            9     7   8 1
            10   15  16 1
            11    2   3 1
            12    8  17 2
            13    8   9 1
            14   10  18 1
            15    3   4 2
            16   11  19 2
            17    9  10 1
            18   14  20 2
            19    4   5 1
            20   13  21 1
            21   21   1 1


entry: C11047
name: --- - 3-Acetyl-1-tigloylazadirachtinin
formula: C35H44O16
kcf:
ATOM        51
            1   C1z C    11.1500   -5.9958
            2   C1z C    11.1465   -6.7702
            3   C1y C    11.7734   -5.5069
            4   O1a O    10.8366   -5.2487
            5   C1y C    11.7665   -7.2660
            6   C1a C    11.1431   -7.5516
            7   C1x C    12.1899   -6.3641
            8   O2x O    12.5375   -5.6931
            9   C1z C    12.5340   -7.0970
            10  C1y C    12.8643   -6.3986
            11  C2x C    13.0953   -7.6309
            12  O1a O    12.1624   -7.8508
            13  O2x O    13.6319   -6.5054
            14  C2x C    13.7767   -7.2660
            15  C1z C     9.3951   -6.3768
            16  C1y C     8.7034   -5.9741
            17  C1y C     9.3917   -7.1651
            18  C1a C    10.0875   -6.7762
            19  C1z C     8.0152   -6.3699
            20  C1z C     8.6966   -5.1824
            21  C1y C     8.7000   -7.5574
            22  O2x O    10.0875   -7.5712
            23  C1y C     8.0152   -7.1651
            24  C1y C     7.3332   -5.9707
            25  C1x C     7.7635   -5.5749
            26  O2x O     8.0014   -4.7901
            27  C7a C     9.3820   -4.7832
            28  O1a O     9.3889   -5.5818
            29  O2x O     8.4835   -8.3353
            30  C1z C     7.3297   -7.5574
            31  C1x C     6.6415   -6.3699
            32  O7a O     7.3228   -5.1824
            33  O7a O     9.3751   -3.9708
            34  O7a O    10.0806   -5.1824
            35  C1x C     7.5366   -8.3353
            36  C1y C     6.6415   -7.1651
            37  C7a C     6.9236   -8.2457
            38  C7a C     6.6380   -4.7866
            39  C1a C    10.0668   -3.5612
            40  O7a O     5.9568   -7.5574
            41  O7a O     6.1216   -8.2388
            42  O7a O     7.3201   -8.9449
            43  C2c C     5.9568   -5.1824
            44  O7a O     6.6380   -3.9915
            45  C7a C     5.2643   -7.1582
            46  C1a C     5.7154   -8.9277
            47  C2b C     5.2643   -4.7866
            48  C1a C     5.9499   -5.9707
            49  C1a C     4.5796   -7.5505
            50  O7a O     5.2643   -6.3665
            51  C1a C     4.5796   -5.1824
BOND        58
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1 #Down
            4     3   8 1
            5     5   9 1
            6     8  10 1
            7     9  11 1
            8     9  12 1 #Up
            9    10  13 1
            10   11  14 2
            11    5   7 1 #Down
            12    9  10 1
            13   13  14 1
            14    2   1 1
            15    1   3 1
            16    1   4 1 #Down
            17   15  16 1
            18   15  17 1
            19   15  18 1 #Up
            20   16  19 1
            21   16  20 1
            22   17  21 1
            23   17  22 1 #Down
            24   19  23 1
            25   19  24 1
            26   19  25 1 #Up
            27   20  26 1
            28   20  27 1 #Down
            29   20  28 1 #Up
            30   21  29 1
            31   23  30 1
            32   24  31 1
            33   24  32 1 #Down
            34   27  33 1
            35   27  34 2
            36   29  35 1
            37   30  36 1
            38   30  37 1 #Up
            39   32  38 1
            40   33  39 1
            41   36  40 1 #Down
            42   37  41 1
            43   37  42 2
            44   38  43 1
            45   38  44 2
            46   40  45 1
            47   41  46 1
            48   43  47 2
            49   43  48 1
            50   45  49 1
            51   45  50 2
            52   47  51 1
            53   21  23 1
            54   25  26 1
            55   30  35 1
            56   31  36 1
            57   15   1 1
            58    2  22 1


entry: C11048
name: --- - Brassicanal A
formula: C10H9NOS
kcf:
ATOM        13
            1   C8x C     2.8375  -12.0875
            2   C8x C     2.8375  -12.9167
            3   C8x C     3.5579  -13.3292
            4   C8x C     3.5579  -11.6708
            5   C8y C     4.2740  -12.0875
            6   C8y C     4.2749  -12.9173
            7   N4x N     5.0646  -13.1715
            8   C8y C     5.5532  -12.4989
            9   C8y C     5.0631  -11.8315
            10  S2a S     6.3750  -12.4958
            11  C1a C     6.7875  -13.2125
            12  C4a C     5.0625  -11.0042
            13  O4a O     4.3458  -10.5917
BOND        14
            1     3   6 1
            2     5   4 1
            3     5   6 2
            4     6   7 1
            5     7   8 1
            6     8   9 2
            7     9   5 1
            8     4   1 2
            9     8  10 1
            10   10  11 1
            11    1   2 1
            12    9  12 1
            13    2   3 2
            14   12  13 2


entry: C11049
name: --- - 24-epi-Brassinolide
formula: C28H48O6
kcf:
ATOM        34
            1   C1y C    15.1218  -15.7727
            2   C1y C    15.8459  -15.3900
            3   C1y C    14.4321  -15.3417
            4   C1x C    15.2080  -16.5831
            5   C1z C    15.8700  -14.5796
            6   C1x C    17.2494  -15.4001
            7   C1z C    13.6631  -15.6072
            8   C1x C    14.4597  -14.5279
            9   O7x O    14.6287  -17.1624
            10  C1y C    16.5907  -14.2003
            11  C1x C    15.1838  -14.1451
            12  C1a C    15.8631  -13.7693
            13  C1x C    17.2804  -14.6314
            14  C1y C    13.3873  -16.3693
            15  C1x C    13.1424  -14.9934
            16  C7x C    13.8183  -17.0658
            17  C1c C    16.5838  -13.3934
            18  C1x C    12.5976  -16.5210
            19  C1y C    12.3459  -15.1383
            20  O7x O    13.3838  -17.7486
            21  C1c C    17.2804  -12.9900
            22  C1a C    15.8804  -12.9900
            23  C1y C    12.0735  -15.9038
            24  O1a O    11.9356  -14.4348
            25  C1c C    17.9769  -13.3900
            26  O1a O    17.2769  -12.1831
            27  O1a O    11.2873  -16.1107
            28  C1c C    18.6769  -12.9865
            29  O1a O    17.9735  -14.1969
            30  C1c C    19.3735  -13.3865
            31  C1a C    18.6735  -12.1762
            32  C1a C    20.0735  -12.9831
            33  C1a C    19.3735  -14.1934
            34  C1a C    13.6583  -14.7792
BOND        37
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1
            14    9  16 1
            15   10  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 1
            20   17  22 1 #Down
            21   18  23 1
            22   19  24 1 #Down
            23   21  25 1
            24   21  26 1 #Up
            25   23  27 1 #Down
            26   25  28 1
            27   25  29 1 #Up
            28   28  30 1
            29   28  31 1 #Down
            30   30  32 1
            31   30  33 1
            32    8  11 1
            33   10  13 1
            34   14  16 1
            35   19  23 1
            36    1   2 1
            37    7  34 1 #Up


entry: C11050
name: --- - 25-Hydroxy-24-epi-brassinolide
formula: C28H48O7
kcf:
ATOM        35
            1   C1y C     9.0718   -7.1852
            2   C1y C     9.7959   -6.8025
            3   C1y C     8.3821   -6.7542
            4   C1x C     9.1580   -7.9956
            5   C1z C     9.8200   -5.9921
            6   C1x C    11.1994   -6.8126
            7   C1z C     7.6131   -7.0197
            8   C1x C     8.4097   -5.9404
            9   O7x O     8.5787   -8.5749
            10  C1y C    10.5407   -5.6128
            11  C1x C     9.1338   -5.5576
            12  C1a C     9.8131   -5.1818
            13  C1x C    11.2304   -6.0439
            14  C1y C     7.3373   -7.7818
            15  C1x C     7.0924   -6.4059
            16  C7x C     7.7683   -8.4783
            17  C1c C    10.5338   -4.8059
            18  C1x C     6.5476   -7.9335
            19  C1y C     6.2959   -6.5508
            20  O7x O     7.3338   -9.1611
            21  C1c C    11.2304   -4.4025
            22  C1a C     9.8304   -4.4025
            23  C1y C     6.0235   -7.3163
            24  O1a O     5.8856   -5.8473
            25  C1c C    11.9269   -4.8025
            26  O1a O    11.2269   -3.5956
            27  O1a O     5.2373   -7.5232
            28  C1c C    12.6269   -4.3990
            29  O1a O    11.9235   -5.6094
            30  C1d C    13.3235   -4.7990
            31  C1a C    12.6235   -3.5887
            32  C1a C    14.0235   -4.3956
            33  C1a C    13.3235   -5.6059
            34  C1a C     7.6083   -6.1917
            35  O1a O    14.0333   -5.2083
BOND        38
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1
            14    9  16 1
            15   10  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 1
            20   17  22 1 #Down
            21   18  23 1
            22   19  24 1 #Down
            23   21  25 1
            24   21  26 1 #Up
            25   23  27 1 #Down
            26   25  28 1
            27   25  29 1 #Up
            28   28  30 1
            29   28  31 1 #Down
            30   30  32 1
            31   30  33 1
            32    8  11 1
            33   10  13 1
            34   14  16 1
            35   19  23 1
            36    1   2 1
            37    7  34 1 #Up
            38   30  35 1


entry: C11051
name: --- - 26-Hydroxy-24-epi-brassinolide
formula: C28H48O7
kcf:
ATOM        35
            1   C1y C     9.8176   -8.2269
            2   C1y C    10.5417   -7.8442
            3   C1y C     9.1279   -7.7959
            4   C1x C     9.9038   -9.0373
            5   C1z C    10.5658   -7.0338
            6   C1x C    11.9452   -7.8543
            7   C1z C     8.3589   -8.0614
            8   C1x C     9.1555   -6.9821
            9   O7x O     9.3245   -9.6166
            10  C1y C    11.2865   -6.6545
            11  C1x C     9.8796   -6.5993
            12  C1a C    10.5589   -6.2235
            13  C1x C    11.9762   -7.0856
            14  C1y C     8.0831   -8.8235
            15  C1x C     7.8382   -7.4476
            16  C7x C     8.5141   -9.5200
            17  C1c C    11.2796   -5.8476
            18  C1x C     7.2934   -8.9752
            19  C1y C     7.0417   -7.5925
            20  O7x O     8.0796  -10.2028
            21  C1c C    11.9762   -5.4442
            22  C1a C    10.5762   -5.4442
            23  C1y C     6.7693   -8.3580
            24  O1a O     6.6314   -6.8890
            25  C1c C    12.6727   -5.8442
            26  O1a O    11.9727   -4.6373
            27  O1a O     5.9831   -8.5649
            28  C1c C    13.3727   -5.4407
            29  O1a O    12.6693   -6.6511
            30  C1c C    14.0693   -5.8407
            31  C1a C    13.3693   -4.6304
            32  C1b C    14.7693   -5.4373
            33  C1a C    14.0693   -6.6476
            34  C1a C     8.3541   -7.2334
            35  O1a O    15.4835   -5.8503
BOND        38
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1
            14    9  16 1
            15   10  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 1
            20   17  22 1 #Down
            21   18  23 1
            22   19  24 1 #Down
            23   21  25 1
            24   21  26 1 #Up
            25   23  27 1 #Down
            26   25  28 1
            27   25  29 1 #Up
            28   28  30 1
            29   28  31 1 #Down
            30   30  32 1
            31   30  33 1
            32    8  11 1
            33   10  13 1
            34   14  16 1
            35   19  23 1
            36    1   2 1
            37    7  34 1 #Up
            38   32  35 1


entry: C11052
name: --- - 7-Ethoxycoumarin
formula: C11H10O3
kcf:
ATOM        14
            1   C8y C    15.5774  -14.1342
            2   C8x C    15.5908  -13.3051
            3   C8x C    16.3178  -12.9043
            4   C8x C    16.2910  -14.5624
            5   C8y C    17.0138  -14.1574
            6   C8y C    17.0236  -13.3282
            7   C8x C    17.7472  -12.9244
            8   C8x C    18.4608  -13.3454
            9   C8y C    18.4509  -14.1746
            10  O7x O    17.7274  -14.5826
            11  O2a O    14.8582  -14.5392
            12  C1b C    14.1485  -14.1110
            13  C1a C    13.4251  -14.5160
            14  O7x O    19.1577  -14.6087
BOND        15
            1     5   4 1
            2     4   1 2
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 1
            8    10   5 1
            9     1  11 1
            10    1   2 1
            11   11  12 1
            12    2   3 2
            13   12  13 1
            14    3   6 1
            15    9  14 2


entry: C11053
name: --- - 9,10-Dihydrokadsurenone
formula: C21H26O5
kcf:
ATOM        26
            1   C2y C     2.2792  -11.7459
            2   C5x C     2.2792  -12.5750
            3   C2x C     2.9996  -12.9917
            4   C2x C     2.9996  -11.3333
            5   C1z C     3.7116  -11.7459
            6   C2y C     3.7081  -12.5770
            7   O2x O     4.4978  -12.8401
            8   C1y C     4.9866  -12.1689
            9   C1y C     4.5033  -11.4936
            10  C8y C     5.8157  -12.1723
            11  C8x C     6.2256  -12.8930
            12  C8y C     7.0548  -12.8964
            13  C8y C     7.4703  -12.1795
            14  C8x C     7.0607  -11.4591
            15  C8x C     6.2316  -11.4557
            16  C1b C     1.5566  -11.3330
            17  C1b C     0.8378  -11.7451
            18  C1a C     0.1235  -11.3322
            19  O5x O     1.5566  -12.9921
            20  O2a O     3.7020  -10.9461
            21  O2a O     8.2994  -12.1830
            22  O2a O     7.4643  -13.6126
            23  C1a C     8.2935  -13.6161
            24  C1a C     8.7131  -12.9033
            25  C1a C     2.9826  -10.5422
            26  C1a C     4.9125  -10.7709
BOND        28
            1    11  12 1
            2    12  13 2
            3    13  14 1
            4    14  15 2
            5    15  10 1
            6     5   6 1
            7     1  16 1
            8     6   7 1
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 1
            13    2  19 2
            14    9   5 1
            15    5  20 1 #Up
            16    4   1 2
            17    8  10 1 #Up
            18   13  21 1
            19   12  22 1
            20    1   2 1
            21   22  23 1
            22    2   3 1
            23   21  24 1
            24    3   6 2
            25    5   4 1
            26   10  11 2
            27   20  25 1
            28    9  26 1 #Down


entry: C11054
name: --- - Spinosyn A
formula: C41H65NO10
kcf:
ATOM        52
            1   C1y C     8.4584   -4.3917
            2   C1y C     8.4542   -5.2167
            3   C1y C     9.1666   -5.6328
            4   C1y C     9.8831   -5.2239
            5   C1y C     9.8872   -4.3989
            6   O2x O     9.1749   -3.9827
            7   C1y C     1.4708   -1.1166
            8   C1x C     1.4667   -0.2917
            9   C1x C     0.7501    0.1172
            10  C1y C     0.0377   -0.2989
            11  C1y C     0.0419   -1.1238
            12  O2x O     0.7585   -1.5327
            13  C1x C     1.4708   -2.7583
            14  C1y C     2.8991   -2.7583
            15  C1y C     2.1870   -2.3459
            16  C1x C     1.4708   -3.5833
            17  C1x C     0.7555   -3.9973
            18  C1y C     0.7564   -4.8238
            19  O7x O     1.4725   -5.2363
            20  C5x C     2.8991   -3.5833
            21  C7x C     2.1822   -4.8152
            22  C1x C     2.8935   -5.2291
            23  C2y C     3.6103   -3.9972
            24  C1y C     3.6052   -4.8257
            25  C2x C     4.3955   -3.7460
            26  C1y C     4.8824   -4.4193
            27  C1y C     4.3858   -5.0769
            28  C2x C     4.7170   -5.8426
            29  C2x C     5.5364   -5.9297
            30  C1y C     5.7018   -4.5148
            31  C1y C     6.0236   -5.2759
            32  C1x C     6.8483   -5.2011
            33  C1y C     7.0360   -4.3937
            34  C1x C     6.3250   -3.9695
            35  O2a O     2.1833   -1.5250
            36  C1a C    -0.5500   -1.7083
            37  N1c N    -0.6750    0.1125
            38  C1a C    -1.3917   -0.3000
            39  C1a C    -0.6792    0.9375
            40  C1a C     3.6084   -2.3417
            41  C1b C     0.0375   -5.2292
            42  C1a C    -0.6792   -4.8167
            43  O5x O     2.0708   -3.5791
            44  O7x O     1.9625   -4.0125
            45  O2a O     7.7459   -3.9791
            46  C1a C    10.5959   -3.9791
            47  O2a O    10.5917   -5.6333
            48  C1a C    11.3042   -5.2167
            49  O2a O     9.1583   -6.4541
            50  C1a C     8.4417   -6.8625
            51  O2a O     7.7376   -5.6250
            52  C1a C     7.7334   -6.4500
BOND        57
            1    26  27 1
            2    27  28 1
            3    28  29 2
            4    29  31 1
            5    30  26 1
            6    20  14 1
            7    14  15 1
            8    15  13 1
            9     2   3 1
            10    3   4 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  34 1
            15   34  30 1
            16    4   5 1
            17   15  35 1 #Down
            18    7  35 1 #Down
            19    5   6 1
            20   11  36 1 #Down
            21   16  17 1
            22   10  37 1 #Up
            23   17  18 1
            24   37  38 1
            25   18  19 1
            26   37  39 1
            27   19  21 1
            28   14  40 1 #Up
            29    7   8 1
            30   18  41 1 #Up
            31    8   9 1
            32   41  42 1
            33    9  10 1
            34   20  43 2
            35   21  22 1
            36   21  44 2
            37   22  24 1
            38   23  20 1
            39   10  11 1
            40   11  12 1
            41   12   7 1
            42   33  45 1 #Down
            43    1  45 1 #Down
            44   23  24 1
            45    5  46 1 #Up
            46   24  27 1
            47    4  47 1 #Down
            48   26  25 1
            49   47  48 1
            50   25  23 2
            51    3  49 1 #Up
            52    6   1 1
            53   49  50 1
            54    2  51 1 #Up
            55    1   2 1
            56   51  52 1
            57   13  16 1


entry: C11055
name: --- - Spinosyn B
formula: C40H63NO10
kcf:
ATOM        51
            1   C1y C     7.9334  -13.2250
            2   C1y C     7.9292  -14.0542
            3   C1y C     8.6458  -14.4744
            4   C1y C     9.3665  -14.0614
            5   C1y C     9.3706  -13.2322
            6   O2x O     8.6541  -12.8161
            7   C1y C     0.9125   -9.9333
            8   C1x C     0.9084   -9.1042
            9   C1x C     0.1876   -8.6953
            10  C1y C    -0.5289   -9.1114
            11  C1y C    -0.5247   -9.9405
            12  O2x O     0.1960  -10.3536
            13  C1x C     0.9125  -11.5833
            14  C1y C     2.3449  -11.5833
            15  C1y C     1.6329  -11.1708
            16  C1x C     0.9125  -12.4125
            17  C1x C     0.1930  -12.8307
            18  C1y C     0.1939  -13.6613
            19  O7x O     0.9142  -14.0738
            20  C5x C     2.3449  -12.4125
            21  C7x C     1.6281  -13.6527
            22  C1x C     2.3393  -14.0666
            23  C2y C     3.0603  -12.8305
            24  C1y C     3.0552  -13.6631
            25  C2x C     3.8539  -12.5794
            26  C1y C     4.3408  -13.2526
            27  C1y C     3.8442  -13.9186
            28  C2x C     4.1754  -14.6801
            29  C2x C     4.9989  -14.7756
            30  C1y C     5.1643  -13.3481
            31  C1y C     5.4903  -14.1134
            32  C1x C     6.3192  -14.0386
            33  C1y C     6.5069  -13.2270
            34  C1x C     5.7917  -12.8028
            35  O2a O     1.6292  -10.3458
            36  C1a C    -1.1166  -10.5250
            37  N1b N    -1.2458   -8.7000
            38  C1a C    -1.9625   -9.1125
            39  C1a C     3.0584  -11.1667
            40  C1b C    -0.5291  -14.0667
            41  C1a C    -1.2500  -13.6542
            42  O5x O     1.5125  -12.4083
            43  O7x O     1.4042  -12.8458
            44  O2a O     7.2167  -12.8125
            45  C1a C    10.0834  -12.8125
            46  O2a O    10.0792  -14.4750
            47  C1a C    10.7959  -14.0542
            48  O2a O     8.6375  -15.3000
            49  C1a C     7.9167  -15.7083
            50  O2a O     7.2084  -14.4667
            51  C1a C     7.2042  -15.2958
BOND        56
            1    13  16 1
            2    26  27 1
            3    27  28 1
            4    28  29 2
            5    29  31 1
            6    30  26 1
            7    20  14 1
            8    14  15 1
            9    15  13 1
            10    2   3 1
            11    3   4 1
            12   30  31 1
            13   31  32 1
            14   32  33 1
            15   33  34 1
            16   34  30 1
            17    4   5 1
            18   15  35 1 #Down
            19    7  35 1 #Down
            20    5   6 1
            21   11  36 1 #Down
            22   16  17 1
            23   10  37 1 #Up
            24   17  18 1
            25   37  38 1
            26   18  19 1
            27   14  39 1 #Up
            28   19  21 1
            29   18  40 1 #Up
            30    7   8 1
            31   40  41 1
            32    8   9 1
            33   20  42 2
            34    9  10 1
            35   21  43 2
            36   21  22 1
            37   22  24 1
            38   23  20 1
            39   10  11 1
            40   11  12 1
            41   33  44 1 #Down
            42    1  44 1 #Down
            43   12   7 1
            44    5  45 1 #Up
            45   23  24 1
            46    4  46 1 #Down
            47   24  27 1
            48   46  47 1
            49   26  25 1
            50    3  48 1 #Up
            51   25  23 2
            52   48  49 1
            53    6   1 1
            54    2  50 1 #Up
            55   50  51 1
            56    1   2 1


entry: C11056
name: --- - Spinosyn D
formula: C42H67NO10
kcf:
ATOM        53
            1   C1y C     7.9334  -13.6000
            2   C1y C     7.9292  -14.4292
            3   C1y C     8.6458  -14.8453
            4   C1y C     9.3665  -14.4364
            5   C1y C     9.3706  -13.6072
            6   O2x O     8.6541  -13.1869
            7   C1y C     0.9125  -10.3083
            8   C1x C     0.9084   -9.4792
            9   C1x C     0.1876   -9.0661
            10  C1y C    -0.5289   -9.4864
            11  C1y C    -0.5247  -10.3155
            12  O2x O     0.1960  -10.7244
            13  C1x C     0.9125  -11.9583
            14  C1y C     2.3449  -11.9583
            15  C1y C     1.6329  -11.5417
            16  C1x C     0.9125  -12.7875
            17  C1x C     0.1930  -13.2015
            18  C1y C     0.1939  -14.0321
            19  O7x O     0.9142  -14.4488
            20  C5x C     2.3449  -12.7875
            21  C7x C     1.6281  -14.0235
            22  C1x C     2.3393  -14.4416
            23  C2y C     3.0603  -13.2014
            24  C1y C     3.0552  -14.0340
            25  C2x C     3.8539  -12.9502
            26  C1y C     4.3408  -13.6276
            27  C1y C     3.8442  -14.2894
            28  C2x C     4.1754  -15.0509
            29  C2y C     4.9989  -15.1464
            30  C1y C     5.1643  -13.7231
            31  C1y C     5.4903  -14.4884
            32  C1x C     6.3192  -14.4136
            33  C1y C     6.5069  -13.6020
            34  C1x C     5.7917  -13.1737
            35  O2a O     1.6292  -10.7167
            36  N1c N    -1.2458   -9.0708
            37  C1a C    -1.9625   -9.4875
            38  C1a C    -1.2500   -8.2417
            39  C1a C     3.0584  -11.5375
            40  C1b C    -0.5291  -14.4417
            41  C1a C    -1.2500  -14.0250
            42  O5x O     1.5125  -12.7833
            43  O7x O     1.4042  -13.2167
            44  O2a O     7.2167  -13.1833
            45  C1a C    10.0834  -13.1833
            46  O2a O    10.0792  -14.8458
            47  C1a C    10.7959  -14.4292
            48  O2a O     8.6375  -15.6708
            49  C1a C     7.9167  -16.0833
            50  O2a O     7.2084  -14.8375
            51  C1a C     7.2042  -15.6667
            52  C1a C     5.4042  -15.8625
            53  C1a C    -1.2458  -10.7208
BOND        58
            1    27  28 1
            2    28  29 2
            3    29  31 1
            4    30  26 1
            5    20  14 1
            6    14  15 1
            7    15  13 1
            8     2   3 1
            9     3   4 1
            10   30  31 1
            11   31  32 1
            12   32  33 1
            13   33  34 1
            14   34  30 1
            15    4   5 1
            16   15  35 1 #Down
            17    7  35 1 #Down
            18    5   6 1
            19   10  36 1 #Up
            20   16  17 1
            21   36  37 1
            22   17  18 1
            23   36  38 1
            24   18  19 1
            25   14  39 1 #Up
            26   19  21 1
            27   18  40 1 #Up
            28    7   8 1
            29   40  41 1
            30    8   9 1
            31   20  42 2
            32    9  10 1
            33   21  43 2
            34   21  22 1
            35   22  24 1
            36   23  20 1
            37   10  11 1
            38   11  12 1
            39   33  44 1 #Down
            40    1  44 1 #Down
            41   12   7 1
            42    5  45 1 #Up
            43   23  24 1
            44    4  46 1 #Down
            45   24  27 1
            46   46  47 1
            47   26  25 1
            48    3  48 1 #Up
            49   25  23 2
            50   48  49 1
            51    6   1 1
            52    2  50 1 #Up
            53   50  51 1
            54    1   2 1
            55   13  16 1
            56   29  52 1
            57   26  27 1
            58   11  53 1 #Down


entry: C11057
name: --- - 3,4,3',4'-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8y C     1.1836   -2.4053
            2   C8y C     0.7601   -3.1133
            3   C8x C     1.1630   -3.8391
            4   C8x C     1.9900   -3.8505
            5   C8y C     2.4176   -3.1383
            6   C8x C     2.0141   -2.4189
            7   C8y C     3.2467   -3.1517
            8   C8x C     3.6459   -3.8757
            9   C8x C     4.4749   -3.8891
            10  C8y C     4.9031   -3.1813
            11  C8y C     4.4980   -2.4561
            12  C8x C     3.6690   -2.4428
            13  X   Cl    0.7825   -1.6802
            14  X   Cl   -0.0690   -3.1010
            15  X   Cl    4.9262   -1.7443
            16  X   Cl    5.7321   -3.1947
BOND        17
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12   7 1
            11    6   1 1
            12    1  13 1
            13    2  14 1
            14    5   7 1
            15   11  15 1
            16    1   2 2
            17   10  16 1


entry: C11058
name: --- - 1,2,3,4-Tetrachlorodibenzodioxin - 1,2,3,4-TCDD - 1,2,3,4-Tetrachlorodibenzo-p-dioxin
formula: C12H4Cl4O2
kcf:
ATOM        18
            1   C8x C    -0.0042   -1.4583
            2   C8x C    -0.0042   -2.2875
            3   C8x C     0.7162   -2.7042
            4   C8x C     0.7162   -1.0458
            5   C8y C     1.4324   -1.4583
            6   C8y C     1.4288   -2.2875
            7   O2x O     2.1415   -2.7072
            8   O2x O     2.1486   -1.0489
            9   C8y C     2.8655   -1.4644
            10  C8y C     2.8580   -2.2914
            11  C8y C     3.5710   -2.7135
            12  C8y C     4.2915   -2.3043
            13  C8y C     4.2990   -1.4773
            14  C8y C     3.5859   -1.0595
            15  X   Cl    3.5934   -0.2303
            16  X   Cl    5.0213   -1.0713
            17  X   Cl    5.0064   -2.7275
            18  X   Cl    3.5636   -3.5426
BOND        20
            1     8   5 1
            2     5   4 1
            3     4   1 2
            4     1   2 1
            5     2   3 2
            6     3   6 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    5   6 2
            14   14  15 1
            15    6   7 1
            16   13  16 1
            17    7  10 1
            18   12  17 1
            19    9   8 1
            20   11  18 1


entry: C11059
name: --- - 1,3,6,8-Tetrachlorodibenzo-p-dioxin - 1,3,6,8-Tetrachlorodibenzodioxin - 1,3,6,8-TCDD
formula: C12H4Cl4O2
kcf:
ATOM        18
            1   C8y C     4.3897  -12.4764
            2   C8y C     4.3897  -11.7290
            3   O2x O     5.1117  -12.9227
            4   C8y C     3.6634  -12.9227
            5   O2x O     5.1117  -11.2786
            6   C8x C     3.6634  -11.2786
            7   C8y C     5.8134  -12.4764
            8   C8x C     2.9509  -12.4764
            9   X   Cl    3.6634  -13.7620
            10  C8y C     5.8134  -11.6639
            11  C8y C     2.9509  -11.7290
            12  C8x C     6.5526  -12.9227
            13  C8y C     6.5526  -11.2786
            14  X   Cl    2.2120  -11.3457
            15  C8y C     7.2712  -12.4764
            16  C8x C     7.2712  -11.7290
            17  X   Cl    6.5526  -10.4435
            18  X   Cl    8.0201  -12.8598
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   13  16 2
            16   13  17 1
            17   15  18 1
            18    7  10 2
            19    8  11 1
            20   15  16 1


entry: C11060
name: --- - (-)-Abscisic acid - (-)-ABA
formula: C15H20O4
comment: (-)-form
kcf:
ATOM        19
            1   C1x C     2.1042  -12.0333
            2   C5x C     2.1042  -12.8625
            3   C2x C     2.8245  -13.2750
            4   C2y C     3.5407  -12.8625
            5   C1z C     3.5407  -12.0333
            6   C1z C     2.8245  -11.6167
            7   C2b C     4.2542  -11.6208
            8   C2b C     4.9708  -12.0375
            9   C2c C     5.6875  -11.6250
            10  C2b C     6.4000  -12.0417
            11  C6a C     6.4000  -12.8667
            12  O6a O     7.1167  -13.2750
            13  O5x O     1.3833  -13.2708
            14  C1a C     4.2542  -13.2750
            15  C1a C     3.5375  -11.2000
            16  C1a C     2.1000  -11.2042
            17  C1a C     5.6833  -10.7958
            18  O1a O     4.2542  -12.4458
            19  O6a O     5.6833  -13.2750
BOND        19
            1     3   4 2
            2     9  10 2
            3     4   5 1
            4    10  11 1
            5     5   6 1
            6    11  12 1
            7     6   1 1
            8     2  13 2
            9     4  14 1
            10    5   7 1 #Down
            11    6  15 1
            12    1   2 1
            13    6  16 1
            14    7   8 2
            15    9  17 1
            16    2   3 1
            17    5  18 1 #Up
            18    8   9 1
            19   11  19 2


entry: C11061
name: --- - all-trans-Retinoyl-beta-glucuronide - Retinoyl glucuronide
formula: C26H36O8
kcf:
ATOM        34
            1   C2y C    11.6676  -14.9362
            2   C1z C    11.6676  -15.7740
            3   C2y C    10.9422  -14.5228
            4   C2b C    12.3783  -14.5194
            5   C1x C    10.9422  -16.1943
            6   C1a C    12.0706  -16.4814
            7   C1a C    12.4556  -15.9803
            8   C1x C    10.2273  -14.9362
            9   C1a C    10.9388  -13.6961
            10  C2b C    13.0967  -14.9328
            11  C1x C    10.2273  -15.7740
            12  C2c C    13.8116  -14.5159
            13  C2b C    14.5224  -14.9293
            14  C1a C    13.8040  -13.6927
            15  C2b C    15.2374  -14.5125
            16  C2b C    15.9516  -14.9224
            17  C2c C    16.6665  -14.5091
            18  C2b C    17.3849  -14.9190
            19  C1a C    16.6630  -13.6858
            20  C7a C    18.0957  -14.5056
            21  O7a O    18.8107  -14.9190
            22  O7a O    18.0888  -13.6823
            23  C1y C    19.5229  -14.5080
            24  O2x O    20.2335  -14.9212
            25  C1y C    20.9457  -14.5102
            26  C1y C    20.9471  -13.6858
            27  C1y C    20.2363  -13.2724
            28  C1y C    19.5199  -13.6834
            29  O1a O    20.2377  -12.4480
            30  C6a C    21.6606  -14.9236
            31  O6a O    21.6593  -15.7480
            32  O6a O    22.3770  -14.5126
            33  O1a O    18.8080  -13.2719
            34  O1a O    21.6634  -13.2748
BOND        35
            1    12  13 2
            2    12  14 1
            3    13  15 1
            4    15  16 2
            5    16  17 1
            6    17  18 2
            7    17  19 1
            8    18  20 1
            9    20  21 1
            10   20  22 2
            11    8  11 1
            12   23  21 1 #Up
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16    2   5 1
            17    2   6 1
            18   23  24 1
            19   24  25 1
            20   25  26 1
            21   26  27 1
            22   27  28 1
            23   28  23 1
            24    2   7 1
            25   27  29 1 #Up
            26    3   8 1
            27   25  30 1 #Up
            28    3   9 1
            29   30  31 1
            30    4  10 2
            31   30  32 2
            32    5  11 1
            33   28  33 1 #Down
            34   10  12 1
            35   26  34 1 #Down


entry: C11062
name: --- - 4-Hydroxybutyryl-CoA
formula: C25H42N7O18P3S
kcf:
ATOM        54
            1   N4y N    15.8135  -12.6826
            2   C1y C    14.9300  -13.2853
            3   C8y C    17.1520  -12.6826
            4   C8x C    15.8135  -11.9165
            5   C1y C    14.6930  -13.9976
            6   O2x O    14.2916  -12.8263
            7   C8y C    17.1520  -11.9165
            8   N5x N    17.8123  -13.0675
            9   N5x N    16.4807  -11.5278
            10  C1y C    13.9177  -13.9976
            11  O1a O    15.1423  -14.6237
            12  C1y C    13.6669  -13.2743
            13  C8y C    17.8123  -11.5306
            14  C8x C    18.4794  -12.6826
            15  O2b O    13.4642  -14.6237
            16  C1b C    12.9621  -13.0442
            17  N5x N    18.4794  -11.9165
            18  N1a N    17.8123  -10.7785
            19  P1b P    12.7128  -14.5483
            20  O2b O    11.9156  -13.5442
            21  O1c O    12.7720  -13.8196
            22  O1c O    11.9677  -14.5607
            23  O3b O    12.7100  -15.3127
            24  P1b P    10.6918  -13.5552
            25  O2c O    10.6889  -15.2210
            26  O1c O    10.6861  -12.8086
            27  O3b O     9.9312  -13.5442
            28  P1b P    10.6889  -16.7306
            29  O2b O    11.4903  -16.7142
            30  O1c O    10.7030  -17.4827
            31  O3b O     9.9283  -16.7196
            32  C1b C    12.1439  -16.3347
            33  C1d C    12.8044  -16.7142
            34  C1c C    13.4642  -16.3292
            35  C1a C    12.8044  -17.4827
            36  C1a C    12.8015  -15.8757
            37  C5a C    14.1313  -16.7142
            38  O1a O    13.4587  -15.5703
            39  N1b N    14.7861  -16.3292
            40  O5a O    14.1313  -17.4827
            41  C1b C    15.4519  -16.7142
            42  C1b C    16.1067  -16.3292
            43  C5a C    16.7725  -16.7142
            44  N1b N    17.4396  -16.3292
            45  O5a O    16.7725  -17.4827
            46  C1b C    18.0944  -16.7142
            47  C1b C    18.7547  -16.3292
            48  S2a S    19.4150  -16.7142
            49  C5a C    20.0808  -16.3292
            50  C1b C    20.7411  -16.7142
            51  O5a O    20.0808  -15.5703
            52  C1b C    21.3917  -16.3292
            53  C1b C    22.0575  -16.7142
            54  O1a O    22.7238  -16.3301
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
            56   53  54 1


entry: C11063
name: --- - Chlornitrofen - MC-338 - 2,4,6-Trichlorophenyl 4-nitrophenyl ether
formula: C12H6Cl3NO3
kcf:
ATOM        19
            1   C8y C     5.5292  -12.6041
            2   C8x C     5.5250  -11.7750
            3   C8x C     6.2374  -11.3547
            4   C8y C     6.9581  -11.7678
            5   C8x C     6.9623  -12.5969
            6   C8x C     6.2457  -13.0130
            7   C8x C     2.6625  -12.6083
            8   C8y C     2.6625  -11.7791
            9   C8x C     3.3829  -11.3625
            10  C8y C     4.0990  -11.7791
            11  C8y C     4.0990  -12.6083
            12  C8y C     3.3829  -13.0208
            13  O2a O     4.8125  -13.0166
            14  N2b N     7.6747  -11.3475 #+
            15  X   Cl    3.3839  -13.8500
            16  X   Cl    4.8180  -11.3630
            17  X   Cl    1.9441  -11.3621
            18  O0  O     7.6705  -10.5183 #-
            19  O3a O     8.3954  -11.7605
BOND        20
            1     7   8 2
            2     8   9 1
            3     9  10 2
            4    10  11 1
            5    11  12 2
            6    12   7 1
            7     6   1 1
            8    11  13 1
            9    13   1 1
            10    4  14 1
            11    1   2 2
            12   12  15 1
            13    2   3 1
            14   10  16 1
            15    3   4 2
            16    8  17 1
            17    4   5 1
            18   14  18 1
            19    5   6 2
            20   14  19 2


entry: C11064
name: --- - Fluorodifen - Preforan
formula: C13H7F3N2O5
kcf:
ATOM        23
            1   C8y C     4.2000  -12.2750
            2   C8x C     4.2042  -11.4459
            3   C8x C     3.4876  -11.0298
            4   C8y C     2.7669  -11.4387
            5   C8x C     2.7628  -12.2678
            6   C8y C     3.4793  -12.6881
            7   C8x C     7.0667  -12.2792
            8   C8y C     7.0667  -11.4500
            9   C8x C     6.3463  -11.0375
            10  C8x C     5.6302  -11.4500
            11  C8y C     5.6302  -12.2792
            12  C8x C     6.3463  -12.6959
            13  O2a O     4.9167  -12.6917
            14  C1d C     2.0545  -11.0225
            15  N2b N     7.7810  -11.0372 #+
            16  O3a O     8.4998  -11.4493
            17  O0  O     7.7805  -10.2080 #-
            18  X   F     2.0587  -10.1934
            19  X   F     1.3338  -11.4314
            20  X   F     1.3417  -10.6084
            21  N2b N     3.4751  -13.5172 #+
            22  O0  O     2.7544  -13.9261 #-
            23  O3a O     4.1917  -13.9334
BOND        24
            1    11  12 2
            2    12   7 1
            3     6   1 1
            4    11  13 1
            5    13   1 1
            6     4  14 1
            7     1   2 2
            8     8  15 1
            9     2   3 1
            10   15  16 2
            11    3   4 2
            12   15  17 1
            13    4   5 1
            14   14  18 1
            15    5   6 2
            16   14  19 1
            17    7   8 2
            18   14  20 1
            19    8   9 1
            20    6  21 1
            21    9  10 2
            22   21  22 1
            23   10  11 1
            24   21  23 2


entry: C11065
name: --- - Nitrofen
formula: C12H7Cl2NO3
kcf:
ATOM        18
            1   C8y C     4.0458  -12.6375
            2   C8x C     4.0500  -11.8083
            3   C8x C     3.3334  -11.3881
            4   C8y C     2.6127  -11.8011
            5   C8x C     2.6085  -12.6303
            6   C8y C     3.3251  -13.0464
            7   C8x C     6.9083  -12.6417
            8   C8y C     6.9083  -11.8125
            9   C8x C     6.1879  -11.3958
            10  C8x C     5.4718  -11.8125
            11  C8y C     5.4718  -12.6417
            12  C8x C     6.1879  -13.0542
            13  O2a O     4.7625  -13.0500
            14  X   Cl    3.3209  -13.8755
            15  X   Cl    1.8961  -11.3808
            16  N2b N     7.6267  -11.3955 #+
            17  O3a O     8.3456  -11.8118
            18  O0  O     7.6263  -10.5663 #-
BOND        19
            1     5   6 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8     6   1 1
            9    11  13 1
            10   13   1 1
            11    6  14 1
            12    1   2 2
            13    4  15 1
            14    2   3 1
            15    8  16 1
            16    3   4 2
            17   16  17 2
            18    4   5 1
            19   16  18 1


entry: C11066
name: --- - MC-4379
formula: C14H9Cl2NO5
kcf:
ATOM        22
            1   C8y C     3.7000  -12.4792
            2   C8x C     3.7041  -11.6500
            3   C8x C     2.9876  -11.2339
            4   C8y C     2.2669  -11.6428
            5   C8x C     2.2627  -12.4720
            6   C8y C     2.9792  -12.8922
            7   C8y C     6.5666  -12.4750
            8   C8y C     6.5666  -11.6458
            9   C8x C     5.8463  -11.2333
            10  C8x C     5.1301  -11.6458
            11  C8y C     5.1301  -12.4750
            12  C8x C     5.8463  -12.8917
            13  O2a O     4.4166  -12.8917
            14  X   Cl    2.9751  -13.7214
            15  X   Cl    1.5503  -11.2267
            16  C7a C     7.2791  -12.8917
            17  O7a O     7.9958  -12.4750
            18  C1a C     8.7149  -12.8908
            19  O7a O     7.2791  -13.7208
            20  N2b N     7.2809  -11.2330 #+
            21  O3a O     7.9997  -11.6451
            22  O0  O     7.2805  -10.4080 #-
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     6   1 1
            5    11  13 1
            6    13   1 1
            7     6  14 1
            8     1   2 2
            9     4  15 1
            10    2   3 1
            11    7  16 1
            12    3   4 2
            13   16  17 1
            14    4   5 1
            15   17  18 1
            16    5   6 2
            17   16  19 2
            18    7   8 2
            19    8  20 1
            20    8   9 1
            21   20  21 2
            22    9  10 2
            23   20  22 1


entry: C11067
name: --- - MC-3761
formula: C14H8Cl3NO5
kcf:
ATOM        23
            1   C8y C     3.7000  -12.4792
            2   C8y C     3.7041  -11.6500
            3   C8x C     2.9876  -11.2339
            4   C8y C     2.2669  -11.6428
            5   C8x C     2.2627  -12.4720
            6   C8y C     2.9792  -12.8922
            7   C8y C     6.5666  -12.4750
            8   C8y C     6.5666  -11.6458
            9   C8x C     5.8463  -11.2333
            10  C8x C     5.1301  -11.6458
            11  C8y C     5.1301  -12.4750
            12  C8x C     5.8463  -12.8917
            13  O2a O     4.4166  -12.8917
            14  X   Cl    2.9751  -13.7214
            15  X   Cl    1.5503  -11.2267
            16  C7a C     7.2791  -12.8917
            17  O7a O     7.9958  -12.4750
            18  C1a C     8.7149  -12.8908
            19  O7a O     7.2791  -13.7208
            20  N2b N     7.2809  -11.2330 #+
            21  O3a O     7.9997  -11.6451
            22  O0  O     7.2847  -10.4080 #-
            23  X   Cl    4.4248  -11.2411
BOND        24
            1    11  12 2
            2    12   7 1
            3     6   1 1
            4    11  13 1
            5    13   1 1
            6     6  14 1
            7     1   2 2
            8     4  15 1
            9     2   3 1
            10    7  16 1
            11    3   4 2
            12   16  17 1
            13    4   5 1
            14   17  18 1
            15    5   6 2
            16   16  19 2
            17    7   8 2
            18    8  20 1
            19    8   9 1
            20   20  21 2
            21    9  10 2
            22   20  22 1
            23   10  11 1
            24    2  23 1


entry: C11068
name: --- - MC-5127
formula: C15H11Cl2NO5
kcf:
ATOM        23
            1   C8y C     2.5750   -5.6042
            2   C8x C     2.5791   -4.7750
            3   C8x C     1.8626   -4.3589
            4   C8y C     1.1419   -4.7678
            5   C8x C     1.1377   -5.5970
            6   C8y C     1.8542   -6.0172
            7   C8y C     5.4416   -5.6000
            8   C8y C     5.4416   -4.7708
            9   C8x C     4.7213   -4.3583
            10  C8x C     4.0051   -4.7708
            11  C8y C     4.0051   -5.6000
            12  C8x C     4.7213   -6.0167
            13  O2a O     3.2916   -6.0167
            14  X   Cl    1.8501   -6.8464
            15  X   Cl    0.4253   -4.3517
            16  C7a C     6.1541   -6.0167
            17  O7a O     6.8708   -5.6000
            18  C1b C     7.5899   -6.0158
            19  O7a O     6.1541   -6.8458
            20  N2b N     6.1559   -4.3580 #+
            21  O3a O     6.8747   -4.7701
            22  O0  O     6.1597   -3.5330 #-
            23  C1a C     8.3046   -5.6038
BOND        24
            1    11  12 2
            2    12   7 1
            3     6   1 1
            4    11  13 1
            5    13   1 1
            6     6  14 1
            7     1   2 2
            8     4  15 1
            9     2   3 1
            10    7  16 1
            11    3   4 2
            12   16  17 1
            13    4   5 1
            14   17  18 1
            15    5   6 2
            16   16  19 2
            17    7   8 2
            18    8  20 1
            19    8   9 1
            20   20  21 2
            21    9  10 2
            22   20  22 1
            23   10  11 1
            24   18  23 1


entry: C11069
name: --- - MC-6063
formula: C14H9ClFNO5
kcf:
ATOM        22
            1   C8y C     3.4292   -4.8959
            2   C8x C     3.4333   -4.0667
            3   C8x C     2.7168   -3.6506
            4   C8y C     1.9961   -4.0595
            5   C8x C     1.9919   -4.8887
            6   C8y C     2.7084   -5.3089
            7   C8y C     6.2958   -4.8917
            8   C8y C     6.2958   -4.0625
            9   C8x C     5.5755   -3.6500
            10  C8x C     4.8593   -4.0625
            11  C8y C     4.8593   -4.8917
            12  C8x C     5.5755   -5.3084
            13  O2a O     4.1458   -5.3084
            14  X   Cl    2.7043   -6.1381
            15  X   F     1.2795   -3.6434
            16  C7a C     7.0083   -5.3084
            17  O7a O     7.7250   -4.8917
            18  C1a C     8.4441   -5.3075
            19  O7a O     7.0083   -6.1375
            20  N2b N     7.0101   -3.6497 #+
            21  O3a O     7.7289   -4.0618
            22  O0  O     7.0139   -2.8247 #-
BOND        23
            1    11  12 2
            2    12   7 1
            3     6   1 1
            4    11  13 1
            5    13   1 1
            6     6  14 1
            7     1   2 2
            8     4  15 1
            9     2   3 1
            10    7  16 1
            11    3   4 2
            12   16  17 1
            13    4   5 1
            14   17  18 1
            15    5   6 2
            16   16  19 2
            17    7   8 2
            18    8  20 1
            19    8   9 1
            20   20  21 2
            21    9  10 2
            22   20  22 1
            23   10  11 1


entry: C11070
name: --- - MC-7181
formula: C14H8Cl2FNO5
kcf:
ATOM        23
            1   C8y C     2.8542   -5.5626
            2   C8y C     2.8583   -4.7334
            3   C8x C     2.1418   -4.3173
            4   C8y C     1.4211   -4.7262
            5   C8x C     1.4169   -5.5554
            6   C8y C     2.1334   -5.9756
            7   C8y C     5.7208   -5.5584
            8   C8y C     5.7208   -4.7292
            9   C8x C     5.0005   -4.3167
            10  C8x C     4.2843   -4.7292
            11  C8y C     4.2843   -5.5584
            12  C8x C     5.0005   -5.9751
            13  O2a O     3.5708   -5.9751
            14  X   Cl    2.1293   -6.8048
            15  X   Cl    0.7045   -4.3101
            16  C7a C     6.4333   -5.9751
            17  O7a O     7.1500   -5.5584
            18  C1a C     7.8691   -5.9742
            19  O7a O     6.4333   -6.8042
            20  N2b N     6.4351   -4.3164 #+
            21  O3a O     7.1539   -4.7285
            22  O0  O     6.4389   -3.4914 #-
            23  X   F     3.5743   -4.3235
BOND        24
            1    11  12 2
            2    12   7 1
            3     6   1 1
            4    11  13 1
            5    13   1 1
            6     6  14 1
            7     1   2 2
            8     4  15 1
            9     2   3 1
            10    7  16 1
            11    3   4 2
            12   16  17 1
            13    4   5 1
            14   17  18 1
            15    5   6 2
            16   16  19 2
            17    7   8 2
            18    8  20 1
            19    8   9 1
            20   20  21 2
            21    9  10 2
            22   20  22 1
            23   10  11 1
            24    2  23 1


entry: C11071
name: --- - Aminocarb - Matacil
formula: C11H16N2O2
kcf:
ATOM        15
            1   C8x C     3.6250  -12.1042
            2   C8x C     3.6250  -11.2750
            3   C8y C     4.3454  -10.8583
            4   C8y C     5.0615  -11.2750
            5   C8x C     5.0615  -12.1042
            6   C8y C     4.3454  -12.5167
            7   O7a O     4.3464  -13.3458
            8   C1a C     5.7805  -10.8589
            9   N1c N     4.3464  -10.0292
            10  C1a C     3.6283   -9.6158
            11  C1a C     5.0656   -9.6176
            12  C7a C     5.0625  -13.7625
            13  N1b N     5.7792  -13.3500
            14  O7a O     5.0605  -14.5917
            15  C1a C     6.4965  -13.7689
BOND        15
            1     1   2 2
            2     4   8 1
            3     2   3 1
            4     3   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8     9  11 1
            9     5   6 2
            10    7  12 1
            11    6   1 1
            12   12  13 1
            13   12  14 2
            14    6   7 1
            15   13  15 1


entry: C11072
name: --- - THTA - 2-Tetrahydrothiopheneacetic acid
formula: C6H10O2S
kcf:
ATOM        9
            1   C1y C     4.4792  -11.9292
            2   C1b C     5.1958  -11.5125
            3   C6a C     5.9125  -11.9292
            4   O6a O     6.6292  -11.5125
            5   C1x C     4.2250  -12.7167
            6   S2x S     3.8083  -11.4375
            7   C1x C     3.1391  -11.9284
            8   C1x C     3.3958  -12.7167
            9   O6a O     5.9083  -12.7583
BOND        9
            1     2   3 1
            2     1   2 1
            3     3   4 1
            4     5   1 1
            5     1   6 1
            6     6   7 1
            7     7   8 1
            8     8   5 1
            9     3   9 2


entry: C11073
name: --- - Benfuracarb
formula: C20H30N2O5S
kcf:
ATOM        28
            1   C8y C    16.3083  -10.6042
            2   C8x C    16.3177  -12.2621
            3   C8x C    15.6010  -11.8538
            4   C8x C    15.5963  -11.0248
            5   O7a O    16.3041   -9.7750
            6   C7a C    15.5916   -9.3625
            7   N1c N    14.8750   -9.7750
            8   S2a S    14.1583   -9.3625
            9   N1c N    13.4416   -9.7750
            10  C1b C    12.7250   -9.3625
            11  C1b C    12.0083   -9.7750
            12  C7a C    11.2916   -9.3625
            13  O7a O    10.5791   -9.7750
            14  O7a O    15.5916   -8.5333
            15  C1a C    14.8750  -10.6042
            16  C1c C    13.4416  -10.6042
            17  C1a C    14.1603  -11.0208
            18  C1a C    12.7230  -11.0208
            19  O7a O    11.2916   -8.5333
            20  C8y C    17.0338  -11.8457
            21  C8y C    17.0253  -11.0194
            22  O2x O    17.8088  -10.7530
            23  C1z C    18.3029  -11.4173
            24  C1x C    17.8225  -12.0916
            25  C1a C    19.1321  -11.4088
            26  C1a C    18.5208  -12.2167
            27  C1b C     9.8642   -9.3634
            28  C1a C     9.1502   -9.7767
BOND        29
            1     6   7 1
            2     7  15 1
            3     2   3 2
            4     9  16 1
            5     7   8 1
            6    16  17 1
            7     3   4 1
            8    16  18 1
            9     8   9 1
            10   12  19 2
            11    4   1 2
            12    9  10 1
            13    5   1 1
            14   10  11 1
            15    1  21 1
            16   11  12 1
            17    5   6 1
            18   20  21 2
            19   21  22 1
            20   22  23 1
            21   23  24 1
            22   24  20 1
            23   12  13 1
            24   23  25 1
            25   20   2 1
            26   23  26 1
            27   13  27 1
            28    6  14 2
            29   27  28 1


entry: C11074
name: --- - THTC - 2-n-Tetrahydrothiophenecarboxylic acid
formula: C5H8O2S
kcf:
ATOM        8
            1   C1y C     4.8417  -12.4083
            2   C6a C     5.5583  -11.9958
            3   O6a O     6.2708  -12.4083
            4   C1x C     4.5833  -13.1959
            5   S2x S     4.1708  -11.9208
            6   C1x C     3.4974  -12.4076
            7   C1x C     3.7541  -13.1959
            8   O6a O     5.5542  -11.1667
BOND        8
            1     2   3 1
            2     1   2 1
            3     4   1 1
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   4 1
            8     2   8 2


entry: C11075
name: --- - Carbetamide
formula: C12H16N2O3
kcf:
ATOM        17
            1   C8x C     8.7209   -8.4583
            2   C8x C     8.7209   -7.6292
            3   C8x C     9.4412   -7.2125
            4   C8x C    10.1574   -7.6292
            5   C8y C    10.1574   -8.4583
            6   C8x C     9.4412   -8.8708
            7   N1b N    10.8709   -8.8708
            8   C7a C    11.5875   -8.4583
            9   O7a O    12.3042   -8.8708
            10  C1c C    13.0209   -8.4583
            11  C5a C    13.7334   -8.8708
            12  N1b N    14.4500   -8.4583
            13  C1b C    15.1667   -8.8708
            14  C1a C    15.8834   -8.4583
            15  O7a O    11.5875   -7.6292
            16  O5a O    13.7334   -9.7000
            17  C1a C    13.0209   -7.6292
BOND        17
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     9  10 1
            5     4   5 1
            6    10  11 1
            7     5   6 2
            8    11  12 1
            9     6   1 1
            10   12  13 1
            11   13  14 1
            12    5   7 1
            13    8  15 2
            14    1   2 2
            15   11  16 2
            16    7   8 1
            17   10  17 1 #Up


entry: C11076
name: --- - 2-N-Dodecyltetrahydrothiophene - DTHT
formula: C16H32S
kcf:
ATOM        17
            1   C1x C     0.9291  -12.8209
            2   C1y C     1.1859  -12.0326
            3   S2x S     0.5125  -11.5417
            4   C1x C    -0.1567  -12.0326
            5   C1x C     0.1000  -12.8209
            6   C1b C     1.9000  -11.6125
            7   C1b C     2.6167  -12.0292
            8   C1b C     3.3333  -11.6125
            9   C1b C     4.0500  -12.0292
            10  C1b C     4.7667  -11.6125
            11  C1b C     5.4833  -12.0292
            12  C1b C     6.1958  -11.6125
            13  C1b C     6.9125  -12.0292
            14  C1b C     7.6292  -11.6125
            15  C1b C     8.3458  -12.0292
            16  C1b C     9.0625  -11.6125
            17  C1a C     9.7792  -12.0292
BOND        17
            1     3   4 1
            2     8   9 1
            3     4   5 1
            4     9  10 1
            5     5   1 1
            6    10  11 1
            7    11  12 1
            8     2   6 1
            9    12  13 1
            10    1   2 1
            11   13  14 1
            12    6   7 1
            13   14  15 1
            14    2   3 1
            15   15  16 1
            16    7   8 1
            17   16  17 1


entry: C11077
name: --- - Diethofencarb
formula: C14H21NO4
kcf:
ATOM        19
            1   C8x C    14.8792  -15.1208
            2   C8y C    14.8792  -14.2917
            3   C8y C    15.5995  -13.8792
            4   C8x C    16.3157  -14.2917
            5   C8y C    16.3157  -15.1208
            6   C8x C    15.5995  -15.5375
            7   O2a O    14.1625  -13.8792
            8   C1b C    13.4500  -14.2917
            9   C1a C    12.7333  -13.8792
            10  O2a O    15.6006  -13.0500
            11  N1b N    17.0292  -15.5375
            12  C7a C    17.7458  -15.1250
            13  O7a O    18.4625  -15.5417
            14  C1c C    19.1750  -15.1292
            15  C1a C    19.8917  -15.5458
            16  C1a C    19.1768  -14.3000
            17  O7a O    17.7476  -14.2958
            18  C1b C    16.3156  -12.6384
            19  C1a C    16.3167  -11.8134
BOND        19
            1     3  10 1
            2     4   5 1
            3     5  11 1
            4     5   6 2
            5    11  12 1
            6     6   1 1
            7    12  13 1
            8    13  14 1
            9     2   7 1
            10   14  15 1
            11    1   2 2
            12   14  16 1
            13    7   8 1
            14   12  17 2
            15    2   3 1
            16    8   9 1
            17   10  18 1
            18    3   4 2
            19   18  19 1


entry: C11078
name: --- - Fenoxycarb
formula: C17H19NO4
kcf:
ATOM        22
            1   C8y C     2.6625  -12.9375
            2   C8x C     2.6583  -12.1083
            3   C8x C     3.3749  -11.6881
            4   C8y C     4.0956  -12.1011
            5   C8x C     4.0998  -12.9303
            6   C8x C     3.3832  -13.3464
            7   C8x C    -0.2000  -12.9333
            8   C8x C    -0.2000  -12.1042
            9   C8x C     0.5162  -11.6875
            10  C8x C     1.2324  -12.1042
            11  C8y C     1.2324  -12.9333
            12  C8x C     0.5162  -13.3458
            13  O2a O     1.9458  -13.3458
            14  O2a O     4.8083  -11.6875
            15  C1b C     5.5250  -12.1000
            16  C1b C     6.2375  -11.6833
            17  N1b N     6.9542  -12.0958
            18  C7a C     7.6708  -11.6792
            19  O7a O     8.3875  -12.0917
            20  C1b C     9.1042  -11.6750
            21  C1a C     9.8208  -12.0875
            22  O7a O     7.6690  -10.8500
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     6   1 1
            5    11  13 1
            6    13   1 1
            7     4  14 1
            8     1   2 2
            9    14  15 1
            10    2   3 1
            11   15  16 1
            12    3   4 2
            13   16  17 1
            14    4   5 1
            15   17  18 1
            16    5   6 2
            17   18  19 1
            18    7   8 2
            19   19  20 1
            20    8   9 1
            21   20  21 1
            22    9  10 2
            23   18  22 2


entry: C11079
name: --- - Pirimicarb
formula: C11H18N4O2
kcf:
ATOM        17
            1   C8y C    18.1000  -15.9417
            2   N5x N    18.1000  -15.1125
            3   C8y C    17.3796  -14.6959
            4   N5x N    16.6635  -15.1125
            5   C8y C    16.6635  -15.9417
            6   C8y C    17.3796  -16.3542
            7   C1a C    17.3786  -17.1834
            8   C1a C    18.8184  -16.3546
            9   N1c N    17.3786  -13.8667
            10  C1a C    18.0967  -13.4533
            11  C1a C    16.6594  -13.4551
            12  O7a O    15.9542  -16.3500
            13  C7a C    15.2375  -15.9375
            14  N1c N    14.5208  -16.3459
            15  C1a C    13.8042  -15.9334
            16  O7a O    15.2393  -15.1084
            17  C1a C    14.5190  -17.1750
BOND        17
            1     2   3 1
            2     3   9 1
            3     3   4 2
            4     9  10 1
            5     4   5 1
            6     9  11 1
            7     5   6 2
            8     5  12 1
            9     6   1 1
            10   12  13 1
            11   13  14 1
            12    6   7 1
            13   14  15 1
            14    1   2 2
            15   13  16 2
            16    1   8 1
            17   14  17 1


entry: C11080
name: --- - Cartap
formula: C7H15N3O2S2
kcf:
ATOM        14
            1   N1a N     6.0874  -11.0004
            2   C5a C     6.5296  -10.3059
            3   S2a S     6.1519   -9.5726
            4   O5a O     7.3580  -10.3427
            5   S2a S     6.2168   -8.1348
            6   C5a C     6.6592   -7.4361
            7   N1a N     6.2813   -6.7070
            8   O5a O     7.4876   -7.4729
            9   C1b C     5.3278   -9.5331
            10  C1c C     4.9501   -8.7998
            11  C1b C     5.3925   -8.1011
            12  N1c N     4.1217   -8.7630
            13  C1a C     3.6736   -9.4624
            14  C1a C     3.7374   -8.0265
BOND        13
            1     6   8 2
            2     2   4 2
            3     2   3 1
            4     1   2 1
            5     5   6 1
            6     6   7 1
            7     9  10 1
            8    10  11 1
            9    10  12 1
            10   12  13 1
            11   12  14 1
            12   11   5 1
            13    9   3 1


entry: C11081
name: --- - EPTC - S-Ethyl dipropylthiocarbamate
formula: C9H19NOS
kcf:
ATOM        12
            1   C1a C     4.9625   -9.8625
            2   C1b C     5.6791  -10.2750
            3   C1b C     6.3958   -9.8625
            4   N1c N     7.1125  -10.2750
            5   C5a C     7.8250   -9.8625
            6   S2a S     8.5416  -10.2750
            7   C1b C     9.2583   -9.8625
            8   C1a C     9.9750  -10.2750
            9   O5a O     7.8250   -9.0334
            10  C1b C     7.1125  -11.1042
            11  C1b C     6.3981  -11.5167
            12  C1a C     6.3981  -12.3417
BOND        11
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     5   9 2
            5     4   5 1
            6     4  10 1
            7     2   3 1
            8     5   6 1
            9    10  11 1
            10    1   2 1
            11   11  12 1


entry: C11082
name: --- - 2-N-Undecyltetrahydrothiophene - UTHT
formula: C15H30S
kcf:
ATOM        16
            1   C1x C     1.2875  -12.8209
            2   C1y C     1.5484  -12.0326
            3   S2x S     0.8750  -11.5417
            4   C1x C     0.2016  -12.0326
            5   C1x C     0.4583  -12.8209
            6   C1b C     2.2625  -11.6125
            7   C1b C     2.9750  -12.0292
            8   C1b C     3.6917  -11.6125
            9   C1b C     4.4083  -12.0292
            10  C1b C     5.1250  -11.6125
            11  C1b C     5.8417  -12.0292
            12  C1b C     6.5583  -11.6125
            13  C1b C     7.2750  -12.0292
            14  C1b C     7.9917  -11.6125
            15  C1b C     8.7042  -12.0292
            16  C1a C     9.4208  -11.6125
BOND        16
            1     7   8 1
            2     3   4 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     5   1 1
            7    10  11 1
            8    11  12 1
            9     2   6 1
            10   12  13 1
            11    1   2 1
            12   13  14 1
            13    6   7 1
            14   14  15 1
            15    2   3 1
            16   15  16 1


entry: C11083
name:
--- 
- Assert
- Imazamethabenz
- Imazamethabenz-methyl
- 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]- 4(or 5)-methylbenzoic acid methyl ester

comment:
Isomeric mixture of methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-meta-toluate and methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-para-toluate


entry: C11084
name: --- - Fenothiocarb
formula: C13H19NO2S
kcf:
ATOM        17
            1   C8x C    20.2500  -13.7666
            2   C8x C    20.2500  -14.5958
            3   C8x C    19.5296  -15.0125
            4   C8x C    18.8135  -14.5958
            5   C8y C    18.8135  -13.7666
            6   C8x C    19.5296  -13.3541
            7   O2a O    18.1000  -13.3583
            8   C1b C    17.3875  -13.7708
            9   C1b C    16.6708  -13.3625
            10  C1b C    15.9542  -13.7750
            11  C1b C    15.2375  -13.3666
            12  S2a S    14.5208  -13.7791
            13  C5a C    13.8042  -13.3708
            14  N1c N    13.0875  -13.7833
            15  C1a C    12.3750  -13.3750
            16  O5a O    13.8024  -12.5416
            17  C1a C    13.0893  -14.6125
BOND        17
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     9  10 1
            5     4   5 1
            6    10  11 1
            7     5   6 2
            8    11  12 1
            9     6   1 1
            10   12  13 1
            11   13  14 1
            12    5   7 1
            13   14  15 1
            14    1   2 2
            15   13  16 2
            16    7   8 1
            17   14  17 1


entry: C11085
name: --- - Fenothiocarb sulfoxide
formula: C13H19NO3S
kcf:
ATOM        18
            1   C8x C    20.2500  -15.3291
            2   C8x C    20.2500  -16.1583
            3   C8x C    19.5296  -16.5750
            4   C8x C    18.8135  -16.1583
            5   C8y C    18.8135  -15.3291
            6   C8x C    19.5296  -14.9166
            7   O2a O    18.1000  -14.9208
            8   C1b C    17.3875  -15.3333
            9   C1b C    16.6708  -14.9250
            10  C1b C    15.9542  -15.3375
            11  C1b C    15.2375  -14.9291
            12  S4a S    14.5208  -15.3416
            13  C5a C    13.8042  -14.9333
            14  N1c N    13.0875  -15.3458
            15  C1a C    12.3750  -14.9375
            16  O5a O    13.8024  -14.1041
            17  C1a C    13.0893  -16.1750
            18  O3c O    14.5250  -16.1708
BOND        18
            1     8   9 1
            2     3   4 2
            3     9  10 1
            4     4   5 1
            5    10  11 1
            6     5   6 2
            7    11  12 1
            8     6   1 1
            9    12  13 1
            10   13  14 1
            11    5   7 1
            12   14  15 1
            13    1   2 2
            14   13  16 2
            15    7   8 1
            16   14  17 1
            17    2   3 1
            18   12  18 2


entry: C11086
name: --- - Molinate - Ordram
formula: C9H17NOS
kcf:
ATOM        12
            1   C1x C     2.7317  -12.0610
            2   C1x C     3.4804  -11.7104
            3   N1y N     4.2260  -12.0807
            4   C1x C     2.5389  -12.8692
            5   C1x C     4.4043  -12.8891
            6   C1x C     3.0519  -13.5245
            7   C1x C     3.8821  -13.5304
            8   C5a C     4.9417  -11.6625
            9   S2a S     5.6583  -12.0750
            10  C1b C     6.3750  -11.6583
            11  C1a C     7.0875  -12.0708
            12  O5a O     4.9389  -10.8333
BOND        12
            1     1   2 1
            2     5   7 1
            3     6   7 1
            4     1   4 1
            5     3   8 1
            6     8   9 1
            7     3   5 1
            8     9  10 1
            9     2   3 1
            10   10  11 1
            11    4   6 1
            12    8  12 2


entry: C11087
name: --- - Orbencarb
formula: C12H16ClNOS
kcf:
ATOM        16
            1   C8x C    10.5796   -7.5979
            2   C8x C    10.5826   -8.4270
            3   C8x C     9.8637   -8.8463
            4   C8x C     9.1460   -8.4323
            5   C8y C     9.1430   -7.6032
            6   C8y C     9.8577   -7.1880
            7   C1b C     8.4281   -7.1933
            8   S2a S     7.7129   -7.6042
            9   C5a C     6.9947   -7.1943
            10  N1c N     6.2837   -7.6052
            11  C1b C     5.5656   -7.1953
            12  C1a C     4.8504   -7.6063
            13  O5a O     6.9934   -6.3651
            14  X   Cl    9.8536   -6.3589
            15  C1b C     6.2849   -8.4344
            16  C1a C     5.5669   -8.8521
BOND        16
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7    10  11 1
            8     5   6 2
            9    11  12 1
            10    6   1 1
            11    9  13 2
            12    6  14 1
            13    5   7 1
            14   10  15 1
            15    1   2 2
            16   15  16 1


entry: C11088
name: --- - 1,2-Dibromoethane - Ethylene dibromide
formula: C2H4Br2
kcf:
ATOM        4
            1   X   Br    4.0417  -11.8917
            2   C1b C     4.7583  -12.3042
            3   C1b C     5.4708  -11.8917
            4   X   Br    6.1875  -12.3042
BOND        3
            1     2   3 1
            2     1   2 1
            3     3   4 1


entry: C11089
name: --- - Dichloroacetylene
formula: C2Cl2
kcf:
ATOM        4
            1   C3b C     4.7000  -12.1000
            2   C3b C     5.5250  -12.1000
            3   X   Cl    6.3500  -12.1000
            4   X   Cl    3.8750  -12.1000
BOND        3
            1     2   3 1
            2     1   2 3
            3     1   4 1


entry: C11090
name: --- - Endosulfan
formula: C9H6Cl6O3S
kcf:
ATOM        19
            1   C1z C    11.1462   -8.4229
            2   C1z C    11.5296   -7.8438
            3   C2y C    10.4295   -8.8021
            4   C1y C    12.3736   -8.5230
            5   X   Cl   10.7863   -7.8315
            6   C1z C    11.5296   -9.0673
            7   X   Cl   11.2672   -7.2044
            8   X   Cl   12.1109   -7.4669
            9   C2y C    10.8088   -9.5925
            10  C1y C    12.3924   -9.3047
            11  C1x C    12.9811   -8.0311
            12  C1x C    12.9803   -9.7926
            13  O2x O    13.7472   -8.2028
            14  O2x O    13.7478   -9.6234
            15  S2x S    14.0838   -8.9118
            16  O3c O    14.8714   -8.9110
            17  X   Cl    9.6992   -8.5677
            18  X   Cl   10.6022  -10.4417
            19  X   Cl   11.4191   -9.8541
BOND        21
            1     4  10 1
            2     6   9 1
            3     6  10 1
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1
            8     2   6 1
            9    12  14 1
            10   13  15 1
            11   14  15 1
            12   15  16 2
            13    4  11 1
            14   10  12 1
            15   11  13 1
            16    2   7 1
            17    3  17 1
            18    2   8 1
            19    9  18 1
            20    3   9 2
            21    6  19 1


entry: C11091
name: --- - Hexachloro-1,3-butadiene - HCBD - Hexachlorobutadiene
formula: C4Cl6
kcf:
ATOM        10
            1   X   Cl    3.3250  -11.8917
            2   C2c C     4.0417  -12.3042
            3   C2c C     4.7583  -11.8958
            4   C2c C     5.4708  -12.3083
            5   C2c C     6.1875  -11.9000
            6   X   Cl    6.9042  -12.3125
            7   X   Cl    4.0399  -13.1333
            8   X   Cl    4.7601  -11.0667
            9   X   Cl    5.4690  -13.1375
            10  X   Cl    6.1893  -11.0708
BOND        9
            1     2   3 2
            2     5   6 1
            3     1   2 1
            4     2   7 1
            5     3   4 1
            6     3   8 1
            7     4   9 1
            8     4   5 2
            9     5  10 1


entry: C11092
name: --- - Azocyclotin
formula: C20H35N3Sn
kcf:
ATOM        24
            1   C1x C     6.2541  -12.5603
            2   C1y C     5.5625  -12.9667
            3   C1x C     5.5635  -13.7708
            4   C1x C     6.2619  -14.1741
            5   C1x C     6.9591  -13.7690
            6   C1x C     6.9581  -12.9649
            7   C1y C     4.1703  -12.9648
            8   C1x C     3.4778  -12.5628
            9   C1x C     2.7789  -12.9608
            10  C1x C     2.7765  -13.7649
            11  C1x C     3.4731  -14.1711
            12  C1x C     4.1679  -13.7690
            13  C1x C     4.1708  -10.5583
            14  C1x C     4.1708  -11.3625
            15  C1y C     4.8704  -11.7625
            16  C1x C     5.5657  -11.3625
            17  C1x C     5.5657  -10.5583
            18  C1x C     4.8704  -10.1542
            19  Z   Sn    4.8667  -12.5667
            20  N4y N     6.1377  -11.8378
            21  N5x N     6.9131  -12.0447
            22  C8x C     7.3461  -11.3732
            23  N5x N     6.8418  -10.7537
            24  C8x C     6.0978  -11.0402
BOND        27
            1    12   7 1
            2     6   1 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     4   5 1
            7    13  14 1
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  13 1
            13    5   6 1
            14   15  19 1
            15   19   7 1
            16   19   2 1
            17    7   8 1
            18    8   9 1
            19    9  10 1
            20   10  11 1
            21   11  12 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  20 1
            27   19  20 1


entry: C11093
name: --- - Cyhexatin
formula: C18H34OSn
kcf:
ATOM        20
            1   C1x C    17.7125  -14.1520
            2   C1y C    17.0166  -14.5667
            3   C1x C    17.0177  -15.3792
            4   C1x C    17.7202  -15.7866
            5   C1x C    18.4259  -15.3774
            6   C1x C    18.4248  -14.5649
            7   C1y C    15.6078  -14.5649
            8   C1x C    14.9070  -14.1545
            9   C1x C    14.1997  -14.5608
            10  C1x C    14.1973  -15.3733
            11  C1x C    14.9023  -15.7837
            12  C1x C    15.6054  -15.3773
            13  C1x C    15.6083  -12.1334
            14  C1x C    15.6083  -12.9458
            15  C1y C    16.3162  -13.3542
            16  C1x C    17.0198  -12.9458
            17  C1x C    17.0198  -12.1334
            18  C1x C    16.3162  -11.7250
            19  Z   Sn   16.3125  -14.1625
            20  O1a O    17.2083  -13.5875
BOND        22
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12   7 1
            6     6   1 1
            7     1   2 1
            8     2   3 1
            9     3   4 1
            10    4   5 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  13 1
            17    5   6 1
            18   15  19 1
            19   19   7 1
            20   19   2 1
            21    7   8 1
            22   19  20 1


entry: C11094
name: --- - Carfentrazone-ethyl
formula: C15H14Cl2F3N3O3
kcf:
ATOM        26
            1   N5x N     2.7204  -12.9034
            2   N4y N     2.9772  -12.1151
            3   C8y C     2.3079  -11.6242
            4   N4y N     1.6346  -12.1151
            5   C8y C     1.8913  -12.9034
            6   C8y C     3.6958  -10.8708
            7   C8y C     3.6958  -11.7000
            8   C8x C     4.4162  -12.1167
            9   C8y C     5.1324  -11.7000
            10  C8y C     5.1324  -10.8708
            11  C8x C     4.4162  -10.4583
            12  C1b C     5.8458  -12.1167
            13  C1c C     6.5625  -11.7000
            14  C7a C     7.2792  -12.1167
            15  O7a O     7.9958  -11.7000
            16  C1b C     8.7083  -12.1167
            17  C1a C     9.4250  -11.7000
            18  X   F     2.9750  -10.4583
            19  X   Cl    5.8458  -10.4542
            20  X   Cl    6.5583  -10.8708
            21  O7a O     7.2750  -12.9458
            22  C1c C     0.9167  -11.6958
            23  X   F     0.2000  -12.1125
            24  C1a C     1.4708  -13.6167
            25  O5x O     2.3000  -10.7917
            26  X   F     0.9125  -10.8667
BOND        27
            1    12  13 1
            2     2   3 1
            3    13  14 1
            4     3   4 1
            5    14  15 1
            6     4   5 1
            7    15  16 1
            8     5   1 2
            9    16  17 1
            10    6   7 2
            11    6  18 1
            12    7   8 1
            13   10  19 1
            14    8   9 2
            15   13  20 1
            16    9  10 1
            17   14  21 2
            18    7   2 1
            19   10  11 2
            20    4  22 1
            21   11   6 1
            22   22  23 1
            23    5  24 1
            24    9  12 1
            25    3  25 2
            26    1   2 1
            27   22  26 1


entry: C11095
name: --- - Clomazone - FMC57020
formula: C12H14ClNO2
kcf:
ATOM        16
            1   C1x C    14.7625  -16.1667
            2   C1z C    14.5057  -15.3784
            3   C5x C    15.1792  -14.8875
            4   N1y N    15.8526  -15.3784
            5   O2x O    15.5917  -16.1667
            6   C8x C    18.7083  -15.3709
            7   C8x C    18.7083  -16.2000
            8   C8x C    17.9880  -16.6167
            9   C8x C    17.2718  -16.2000
            10  C8y C    17.2718  -15.3709
            11  C8y C    17.9880  -14.9584
            12  C1b C    16.5625  -14.9625
            13  X   Cl   17.9958  -14.1292
            14  O5x O    15.1875  -14.0584
            15  C1a C    14.1000  -14.6542
            16  C1a C    13.9208  -15.9625
BOND        17
            1     5   1 1
            2     6   7 2
            3     7   8 1
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11   6 1
            8    10  12 1
            9    12   4 1
            10    1   2 1
            11   11  13 1
            12    2   3 1
            13    3  14 2
            14    3   4 1
            15    2  15 1
            16    4   5 1
            17    2  16 1


entry: C11096
name: --- - Croconazole
formula: C18H15ClN2O
kcf:
ATOM        22
            1   C8x C    25.8759  -19.9641
            2   C8x C    26.3099  -18.6317
            3   N4y N    25.1646  -17.8019
            4   C8x C    24.0335  -18.6317
            5   N5x N    24.4743  -19.9641
            6   C8y C    26.3270  -14.3299
            7   C8y C    26.3200  -15.7244
            8   C8x C    27.5382  -16.4277
            9   C8x C    28.7564  -15.7435
            10  C8x C    28.7564  -14.3350
            11  C8x C    27.5453  -13.6246
            12  C8x C    20.2773  -12.2382
            13  C8x C    20.2773  -13.6327
            14  C8x C    21.4948  -14.3299
            15  C8y C    22.7054  -13.6327
            16  C8x C    22.7054  -12.2382
            17  C8y C    21.4948  -11.5479
            18  C1b C    23.9043  -14.3299
            19  O2a O    25.1226  -13.6256
            20  C2c C    25.1086  -16.4075
            21  C2a C    23.8832  -15.7173
            22  X   Cl   21.4816  -10.1534
BOND        24
            1    11   6 1
            2     1   2 2
            3     2   3 1
            4     3   4 1
            5     4   5 2
            6     5   1 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  16 1
            11   16  17 2
            12   17  12 1
            13    6   7 2
            14   15  18 1
            15    7   8 1
            16   18  19 1
            17   19   6 1
            18    8   9 2
            19    7  20 1
            20   20   3 1
            21    9  10 1
            22   20  21 2
            23   10  11 2
            24   17  22 1


entry: C11097
name: --- - F5231
formula: C12H14ClF2N5O3S
kcf:
ATOM        24
            1   N5x N     4.1538  -13.3242
            2   N4y N     4.4106  -12.5359
            3   C8y C     3.7371  -12.0492
            4   N4y N     3.0679  -12.5359
            5   N5x N     3.3246  -13.3242
            6   C8y C     5.1292  -11.2958
            7   C8y C     5.1292  -12.1250
            8   C8x C     5.8495  -12.5375
            9   C8y C     6.5657  -12.1250
            10  C8y C     6.5657  -11.2958
            11  C8x C     5.8495  -10.8792
            12  N1b N     7.2792  -12.5375
            13  S4a S     7.9958  -12.1250
            14  C1b C     8.7083  -12.5375
            15  C1a C     9.4250  -12.1250
            16  X   F     4.4083  -10.8792
            17  X   Cl    7.2792  -10.8750
            18  O5x O     3.7292  -11.2167
            19  C1b C     2.3500  -12.1208
            20  C1b C     1.6333  -12.5333
            21  C1b C     0.9167  -12.1208
            22  X   F     0.2000  -12.5333
            23  O3c O     7.4042  -11.5333
            24  O3c O     8.7083  -11.7042
BOND        25
            1     9  12 1
            2     1   2 1
            3    12  13 1
            4     2   3 1
            5    13  14 1
            6     3   4 1
            7    14  15 1
            8     4   5 1
            9     6  16 1
            10    5   1 2
            11   10  17 1
            12    7   2 1
            13    6   7 2
            14    3  18 2
            15    7   8 1
            16    4  19 1
            17    8   9 2
            18   19  20 1
            19    9  10 1
            20   20  21 1
            21   10  11 2
            22   21  22 1
            23   11   6 1
            24   13  23 2
            25   13  24 2


entry: C11098
name: --- - Fenpyroximate
formula: C24H27N3O4
kcf:
ATOM        31
            1   C8y C     7.1792  -13.5500
            2   C8x C     6.4542  -13.1333
            3   C8x C     5.7386  -13.5519
            4   C8x C     5.7397  -14.3788
            5   C8x C     6.4564  -14.7913
            6   C8x C     7.1803  -14.3769
            7   N4y N     9.2446  -12.8407
            8   N5x N     9.5014  -12.0483
            9   C8y C     8.8279  -11.5615
            10  C8y C     8.1587  -12.0483
            11  C8y C     8.4154  -12.8407
            12  C8y C     3.1625  -10.8208
            13  C8x C     3.1625  -11.6458
            14  C8x C     3.8745  -12.0583
            15  C8y C     4.5949  -11.6458
            16  C8x C     4.5949  -10.8208
            17  C8x C     3.8745  -10.4000
            18  C7a C     2.4500  -10.4000
            19  O7a O     1.7292  -10.8167
            20  C1d C     1.0125  -10.3958
            21  C1a C     0.2958  -10.8083
            22  C1b C     5.3000  -12.0542
            23  O2a O     6.0208  -11.6417
            24  N2b N     6.7333  -12.0500
            25  C2b C     7.4458  -11.6375
            26  O2a O     8.0000  -13.5500
            27  C1a C     0.4292   -9.8125
            28  O7a O     2.4458   -9.5750
            29  C1a C     8.8208  -10.7250
            30  C1a C     9.8292  -13.4167
            31  C1a C     1.5875   -9.8250
BOND        33
            1    14  15 2
            2    15  16 1
            3    16  17 2
            4    17  12 1
            5     4   5 1
            6    12  18 1
            7     7   8 1
            8    18  19 1
            9     8   9 2
            10   19  20 1
            11    9  10 1
            12   20  21 1
            13   10  11 2
            14   15  22 1
            15   11   7 1
            16   22  23 1
            17    5   6 2
            18   23  24 1
            19    6   1 1
            20   24  25 2
            21   25  10 1
            22   11  26 1
            23   26   1 1
            24    1   2 2
            25   20  27 1
            26    2   3 1
            27   18  28 2
            28    3   4 2
            29    9  29 1
            30   12  13 2
            31    7  30 1
            32   13  14 1
            33   20  31 1


entry: C11100
name: --- - Flurochloridone - Raiser
formula: C12H10Cl2F3NO
kcf:
ATOM        19
            1   C1y C     5.7724  -10.4203
            2   C1y C     6.0292  -11.2044
            3   C1x C     5.3599  -11.6911
            4   N1y N     4.6907  -11.2044
            5   C5x C     4.9474  -10.4203
            6   C8x C     2.5542  -11.6125
            7   C8x C     2.5542  -12.4375
            8   C8y C     3.2704  -12.8500
            9   C8x C     3.9824  -12.4375
            10  C8y C     3.9824  -11.6125
            11  C8x C     3.2704  -11.2000
            12  C1b C     6.7417  -11.6167
            13  X   Cl    7.4542  -11.2042
            14  O5x O     4.3583   -9.8292
            15  X   Cl    6.1792   -9.7000
            16  C1d C     3.2625  -13.6750
            17  X   F     2.5458  -14.0833
            18  X   F     3.9750  -14.0875
            19  X   F     3.2583  -14.5000
BOND        20
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11   6 1
            5    10   4 1
            6     2  12 1
            7     1   2 1
            8    12  13 1
            9     2   3 1
            10    5  14 2
            11    3   4 1
            12    1  15 1
            13    4   5 1
            14    8  16 1
            15    5   1 1
            16   16  17 1
            17    6   7 2
            18   16  18 1
            19    7   8 1
            20   16  19 1


entry: C11101
name: --- - 5-Hydroxymethyl-2-furaldehyde - HMF - 5-Hydroxymethylfurfural
formula: C6H6O3
kcf:
ATOM        9
            1   C8x C    16.7291  -15.3042
            2   C8y C    16.9859  -14.5201
            3   O2x O    16.3166  -14.0333
            4   C8y C    15.6474  -14.5201
            5   C8x C    15.9041  -15.3042
            6   C1b C    14.9333  -14.1042
            7   O1a O    14.2208  -14.5167
            8   C4a C    17.6958  -14.1042
            9   O4a O    18.4083  -14.5167
BOND        9
            1     4   5 2
            2     5   1 1
            3     4   6 1
            4     1   2 2
            5     6   7 1
            6     2   3 1
            7     2   8 1
            8     3   4 1
            9     8   9 2


entry: C11102
name: --- - Hymexazol O-glucoside - HOG
formula: C10H15NO7
kcf:
ATOM        18
            1   C8y C     5.5503  -11.2941
            2   N5x N     5.7664  -12.0901
            3   O2x O     6.5892  -12.1332
            4   C8y C     6.8830  -11.3639
            5   C8x C     6.2421  -10.8437
            6   C1y C     2.6916  -11.2916
            7   C1y C     2.6916  -12.1208
            8   C1y C     3.4120  -12.5333
            9   C1y C     4.1282  -12.1208
            10  C1y C     4.1282  -11.2916
            11  O2x O     3.4120  -10.8750
            12  O2a O     4.8416  -10.8750
            13  O1a O     4.8416  -12.5333
            14  O1a O     3.4041  -13.3625
            15  O1a O     1.9708  -12.5291
            16  C1b C     1.9750  -10.8750
            17  O1a O     1.2583  -11.2875
            18  C1a C     7.5958  -10.9416
BOND        19
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11   6 1
            6    10  12 1 #Down
            7     1   2 2
            8     9  13 1 #Down
            9     2   3 1
            10    8  14 1 #Up
            11    3   4 1
            12    7  15 1 #Down
            13    4   5 2
            14    6  16 1 #Up
            15    5   1 1
            16   16  17 1
            17   12   1 1
            18    6   7 1
            19    4  18 1


entry: C11103
name: --- - Hymexazol
formula: C4H5NO2
kcf:
ATOM        7
            1   C8y C     4.3705  -11.7627
            2   N5x N     4.1553  -12.5548
            3   O2x O     4.8463  -13.0083
            4   C8y C     5.4900  -12.4898
            5   C8x C     5.1944  -11.7184
            6   O1a O     3.7750  -11.1708
            7   C1a C     6.2000  -12.9042
BOND        7
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   1 1
            5     1   6 1
            6     1   2 2
            7     4   7 1


entry: C11104
name: --- - Hymexazol N-glucoside - HNG
formula: C10H15NO7
kcf:
ATOM        18
            1   C8y C     5.3142  -10.7748
            2   N4y N     5.0991  -11.5710
            3   O2x O     5.7901  -12.0246
            4   C8y C     6.4338  -11.5061
            5   C8x C     6.1382  -10.7346
            6   C1y C     2.9459  -11.9875
            7   C1y C     2.9459  -12.8166
            8   C1y C     3.6662  -13.2291
            9   C1y C     4.3824  -12.8166
            10  C1y C     4.3824  -11.9875
            11  O2x O     3.6662  -11.5708
            12  O1a O     5.0959  -13.2291
            13  O1a O     3.6584  -14.0583
            14  O1a O     2.2292  -13.2250
            15  C1b C     2.2334  -11.5708
            16  O1a O     1.5167  -11.9833
            17  C1a C     7.1500  -11.9208
            18  O5x O     4.7250  -10.1833
BOND        19
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11   6 1
            6    10   2 1 #Down
            7     9  12 1 #Down
            8     1   2 1
            9     8  13 1 #Up
            10    2   3 1
            11    7  14 1 #Down
            12    3   4 1
            13    6  15 1 #Up
            14    4   5 2
            15   15  16 1
            16    5   1 1
            17    4  17 1
            18    6   7 1
            19    1  18 2


entry: C11105
name: --- - 5-Methyl-3-isoxazolyl sulfate - HS
formula: C4H5NO5S
kcf:
ATOM        11
            1   C8y C    16.4830  -13.2752
            2   N5x N    16.2678  -14.0715
            3   O2x O    16.9588  -14.5250
            4   C8y C    17.5984  -14.0065
            5   C8x C    17.3069  -13.2351
            6   C1a C    18.3125  -14.4209
            7   O2a O    15.7625  -12.8625
            8   S4a S    14.9416  -12.8833
            9   O1d O    14.1125  -12.8625
            10  O3c O    14.9375  -12.0542
            11  O3c O    14.9416  -13.7042
BOND        11
            1     4   6 1
            2     1   2 2
            3     1   7 1
            4     2   3 1
            5     7   8 1
            6     3   4 1
            7     8   9 1
            8     4   5 2
            9     8  10 2
            10    5   1 1
            11    8  11 2


entry: C11106
name: --- - Acetoacetamide - AAA
formula: C4H7NO2
kcf:
ATOM        7
            1   C1a C    14.8792  -14.4375
            2   C5a C    15.5958  -14.8542
            3   C1b C    16.3125  -14.4417
            4   C5a C    17.0292  -14.8583
            5   N1a N    17.7458  -14.4458
            6   O5a O    15.5917  -15.6833
            7   O5a O    17.0250  -15.6875
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     2   6 2
            5     1   2 1
            6     4   7 2


entry: C11107
name: --- - 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole
formula: C10H13NO8
kcf:
ATOM        19
            1   C8y C     6.4878   -5.3316
            2   N5x N     6.6997   -6.1276
            3   O2x O     7.5225   -6.1707
            4   C8y C     7.8205   -5.4014
            5   C8x C     7.1795   -4.8812
            6   C1y C     3.6291   -5.3291
            7   C1y C     3.6291   -6.1583
            8   C1y C     4.3453   -6.5708
            9   C1y C     5.0615   -6.1583
            10  C1y C     5.0615   -5.3291
            11  O2x O     4.3453   -4.9125
            12  O2a O     5.7749   -4.9125
            13  O1a O     5.7749   -6.5708
            14  O1a O     4.3374   -7.4000
            15  O1a O     2.9083   -6.5666
            16  C6a C     2.9124   -4.9125
            17  C1a C     8.5333   -4.9791
            18  O6a O     2.9149   -4.0875
            19  O6a O     2.1968   -5.3229
BOND        20
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11   6 1
            6    10  12 1 #Down
            7     1   2 2
            8     9  13 1 #Down
            9     2   3 1
            10    8  14 1 #Up
            11    3   4 1
            12    7  15 1 #Down
            13    4   5 2
            14    6  16 1 #Up
            15   12   1 1
            16    5   1 1
            17    4  17 1
            18   16  18 2
            19    6   7 1
            20   16  19 1


entry: C11108
name: --- - (-)-erythro-(2R,3R)-dihydroxybutylamide - DBA
formula: C4H9NO3
kcf:
ATOM        8
            1   C1a C    14.8792  -13.6083
            2   C1c C    15.5958  -14.0208
            3   C1c C    16.3125  -13.6125
            4   C5a C    17.0292  -14.0250
            5   N1a N    17.7458  -13.6166
            6   O1a O    15.5917  -14.8500
            7   O5a O    17.0250  -14.8541
            8   O1a O    16.3083  -12.7833
BOND        7
            1     4   5 1
            2     2   3 1
            3     2   6 1
            4     1   2 1
            5     4   7 2
            6     3   4 1
            7     3   8 1


entry: C11109
name: --- - HBA
formula: C4H9NO2
kcf:
ATOM        7
            1   C1a C    14.8792  -14.7500
            2   C1c C    15.5958  -15.1667
            3   C1b C    16.3125  -14.7542
            4   C5a C    17.0292  -15.1708
            5   N1a N    17.7458  -14.7583
            6   O1a O    15.5917  -15.9958
            7   O5a O    17.0250  -16.0000
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     2   6 1
            5     1   2 1
            6     4   7 2


entry: C11110
name: --- - Imidacloprid
formula: C9H10ClN5O2
kcf:
ATOM        17
            1   N1y N     6.3045  -11.0816
            2   C2y C     6.5164  -11.8776
            3   N1x N     7.3392  -11.9208
            4   C1x C     7.6331  -11.1514
            5   C1x C     6.9921  -10.6312
            6   C8x C     3.4417  -11.0750
            7   C8y C     3.4417  -11.9042
            8   N5x N     4.1620  -12.3167
            9   C8x C     4.8782  -11.9042
            10  C8y C     4.8782  -11.0750
            11  C8x C     4.1620  -10.6583
            12  C1b C     5.5917  -10.6625
            13  X   Cl    2.7208  -12.3125
            14  N2b N     5.7958  -12.2833
            15  N2b N     5.7958  -13.1083 #+
            16  O3a O     5.0750  -13.5208
            17  O0  O     6.5125  -13.5250 #-
BOND        18
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11   6 1
            7    10  12 1
            8    12   1 1
            9     1   2 1
            10    7  13 1
            11    2   3 1
            12    2  14 2
            13    3   4 1
            14   14  15 1
            15    4   5 1
            16   15  16 2
            17    5   1 1
            18   15  17 1


entry: C11111
name: --- - Isoprothiolane
formula: C12H18O4S2
kcf:
ATOM        18
            1   S2x S     3.4375  -13.8584
            2   C2y C     3.6943  -13.0701
            3   S2x S     3.0250  -12.5833
            4   C1x C     2.3516  -13.0701
            5   C1x C     2.6083  -13.8584
            6   C2c C     4.4083  -12.6542
            7   C7a C     5.1250  -13.0667
            8   O7a O     5.8417  -12.6542
            9   C1c C     6.5583  -13.0667
            10  C1a C     7.2750  -12.6542
            11  C7a C     4.4083  -11.8292
            12  O7a O     5.1250  -11.4125
            13  C1c C     5.1250  -10.5875
            14  C1a C     5.8417  -10.1750
            15  O7a O     5.1208  -13.8958
            16  C1a C     6.5542  -13.8958
            17  O7a O     3.6875  -11.4125
            18  C1a C     4.4042  -10.1750
BOND        18
            1     8   9 1
            2     4   5 1
            3     9  10 1
            4     5   1 1
            5     6  11 1
            6    11  12 1
            7     2   6 2
            8    12  13 1
            9     1   2 1
            10   13  14 1
            11    6   7 1
            12    7  15 2
            13    2   3 1
            14    9  16 1
            15    7   8 1
            16   11  17 2
            17    3   4 1
            18   13  18 1


entry: C11112
formula: C12H18O5S2
name:
--- 
- Isoprothiolane sulfoxide
- Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide

kcf:
ATOM        19
            1   S2x S     3.4375  -13.6500
            2   C2y C     3.6943  -12.8617
            3   S2x S     3.0250  -12.3708
            4   C1x C     2.3516  -12.8617
            5   C1x C     2.6083  -13.6500
            6   C2c C     4.4083  -12.4417
            7   C7a C     5.1250  -12.8583
            8   O7a O     5.8417  -12.4417
            9   C1c C     6.5583  -12.8583
            10  C1a C     7.2750  -12.4417
            11  C7a C     4.4083  -11.6167
            12  O7a O     5.1250  -11.2042
            13  C1c C     5.1250  -10.3792
            14  C1a C     5.8417   -9.9625
            15  O7a O     5.1208  -13.6875
            16  C1a C     6.5542  -13.6875
            17  O7a O     3.6875  -11.2042
            18  C1a C     4.4042   -9.9625
            19  O3c O     4.0208  -14.2375
BOND        19
            1     4   5 1
            2     9  10 1
            3     5   1 1
            4     6  11 1
            5    11  12 1
            6     2   6 2
            7    12  13 1
            8     1   2 1
            9    13  14 1
            10    6   7 1
            11    7  15 2
            12    2   3 1
            13    9  16 1
            14    7   8 1
            15   11  17 2
            16    3   4 1
            17   13  18 1
            18    8   9 1
            19    1  19 2


entry: C11113
name: --- - Methaphenilene
formula: C15H20N2S
kcf:
ATOM        18
            1   C8x C    13.7558  -13.9175
            2   C8x C    13.4949  -13.1292
            3   S2x S    14.1683  -12.6425
            4   C8y C    14.8417  -13.1292
            5   C8x C    14.5850  -13.9175
            6   C8x C    16.9917  -14.3709
            7   C8x C    16.9917  -15.2001
            8   C8x C    16.2713  -15.6126
            9   C8x C    15.5552  -15.2001
            10  C8x C    15.5552  -14.3709
            11  C8y C    16.2713  -13.9542
            12  N1c N    16.2750  -13.1292
            13  C1b C    15.5584  -12.7167
            14  C1b C    16.9917  -12.7209
            15  C1b C    17.7042  -13.1334
            16  N1c N    18.4209  -12.7251
            17  C1a C    19.1375  -13.1376
            18  C1a C    18.4250  -11.8959
BOND        19
            1     7   8 2
            2     8   9 1
            3     9  10 2
            4    10  11 1
            5    11   6 2
            6    11  12 1
            7     1   2 2
            8    12  13 1
            9    13   4 1
            10    2   3 1
            11   12  14 1
            12    3   4 1
            13   14  15 1
            14    4   5 2
            15   15  16 1
            16    5   1 1
            17   16  17 1
            18    6   7 1
            19   16  18 1


entry: C11114
name: --- - Methapyrilene
formula: C14H19N3S
kcf:
ATOM        18
            1   C8x C    13.7516  -14.3341
            2   C8x C    13.4907  -13.5458
            3   S2x S    14.1641  -13.0591
            4   C8y C    14.8375  -13.5458
            5   C8x C    14.5808  -14.3341
            6   C8x C    16.9875  -14.7875
            7   C8x C    16.9875  -15.6167
            8   C8x C    16.2671  -16.0292
            9   C8x C    15.5510  -15.6167
            10  N5x N    15.5510  -14.7875
            11  C8y C    16.2671  -14.3708
            12  N1c N    16.2708  -13.5458
            13  C1b C    15.5542  -13.1333
            14  C1b C    16.9875  -13.1375
            15  C1b C    17.7000  -13.5500
            16  N1c N    18.4167  -13.1417
            17  C1a C    19.1333  -13.5542
            18  C1a C    18.4208  -12.3125
BOND        19
            1     7   8 2
            2     8   9 1
            3     9  10 2
            4    10  11 1
            5    11   6 2
            6    11  12 1
            7     1   2 2
            8    12  13 1
            9    13   4 1
            10    2   3 1
            11   12  14 1
            12    3   4 1
            13   14  15 1
            14    4   5 2
            15   15  16 1
            16    5   1 1
            17   16  17 1
            18    6   7 1
            19   16  18 1


entry: C11115
name: --- - 5-Methyl-2-furaldehyde - 5-Methyl-2-furfural
formula: C6H6O2
kcf:
ATOM        8
            1   C8x C    16.3583  -16.0334
            2   C8y C    16.6151  -15.2492
            3   O2x O    15.9458  -14.7625
            4   C8y C    15.2766  -15.2492
            5   C8x C    15.5333  -16.0334
            6   C1a C    14.5625  -14.8333
            7   C4a C    17.3250  -14.8333
            8   O4a O    18.0375  -15.2458
BOND        8
            1     3   4 1
            2     4   5 2
            3     5   1 1
            4     4   6 1
            5     1   2 2
            6     2   7 1
            7     2   3 1
            8     7   8 2


entry: C11116
name: --- - Methylparabanic acid - Imidazolidinetrione, methyl-
formula: C4H4N2O3
kcf:
ATOM        9
            1   C5x C     4.3636  -11.8022
            2   N1x N     5.0399  -11.3195
            3   N1y N     5.4383  -12.6057
            4   C5x C     4.6091  -12.5940
            5   O5x O     6.5022  -11.5760
            6   C5x C     5.6552  -11.8866
            7   O5x O     3.6222  -11.4212
            8   O5x O     4.1917  -13.3042
            9   C1a C     6.0250  -13.1875
BOND        9
            1     6   5 2
            2     1   2 1
            3     2   6 1
            4     6   3 1
            5     1   7 2
            6     3   4 1
            7     4   8 2
            8     4   1 1
            9     3   9 1


entry: C11117
name: --- - 5-N-Methyloxaluric acid
formula: C4H6N2O4
kcf:
ATOM        10
            1   O6a O    -3.9667   -0.5875
            2   C6a C    -3.2500   -0.1750
            3   C5a C    -2.5333   -0.5833
            4   N1b N    -1.8167   -0.1708
            5   C5a C    -1.1000   -0.5792
            6   N1b N    -0.3833   -0.1667
            7   C1a C     0.3333   -0.5750
            8   O6a O    -3.2542    0.6542
            9   O5a O    -2.5375   -1.4125
            10  O5a O    -1.1042   -1.4083
BOND        9
            1     2   3 1
            2     5   6 1
            3     1   2 1
            4     6   7 1
            5     3   4 1
            6     2   8 2
            7     3   9 2
            8     4   5 1
            9     5  10 2


entry: C11118
name: --- - N-Methyl-2-pyrrolidinone - 1-Methyl-2-pyrrolidinone
formula: C5H9NO
kcf:
ATOM        7
            1   C1x C     5.1080  -12.9799
            2   N1y N     5.3597  -12.1941
            3   C1x C     4.0213  -12.2029
            4   C1x C     4.2831  -12.9854
            5   O5x O     4.6735  -10.8868
            6   C5x C     4.6377  -11.7829
            7   C1a C     6.1504  -11.9488
BOND        7
            1     3   4 1
            2     4   1 1
            3     6   5 2
            4     1   2 1
            5     2   6 1
            6     6   3 1
            7     2   7 1


entry: C11119
name: --- - N-Nitroso-1,3-thiazolidine - N-Nitrosothiazolidine
formula: C3H6N2OS
kcf:
ATOM        7
            1   C1x C     3.8184  -11.6395
            2   C1x C     4.0527  -12.4307
            3   N1y N     4.8800  -12.4508
            4   C1x C     5.1540  -11.6700
            5   S2x S     4.4972  -11.1707
            6   N2b N     5.4625  -13.0333
            7   O3a O     6.2875  -13.0333
BOND        7
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   1 1
            5     3   6 1
            6     1   2 1
            7     6   7 2


entry: C11120
name: --- - Rilmenidine - Oxaminozoline
formula: C10H16N2O
kcf:
ATOM        13
            1   C1y C     4.9917  -10.8500
            2   C1x C     5.4000  -10.1333
            3   C1x C     4.5683  -10.1418
            4   C1x C     4.6958  -14.1917
            5   N2x N     4.9526  -13.4076
            6   C2y C     4.2791  -12.9167
            7   O2x O     3.6058  -13.4076
            8   C1x C     3.8666  -14.1917
            9   N1b N     4.2750  -12.0917
            10  C1c C     4.9917  -11.6750
            11  C1y C     5.7129  -12.0871
            12  C1x C     6.1238  -12.8063
            13  C1x C     6.5399  -12.0845
BOND        15
            1     5   6 2
            2     6   7 1
            3     7   8 1
            4     8   4 1
            5     1   2 1
            6     6   9 1
            7     1   3 1
            8     9  10 1
            9    10   1 1
            10    3   2 1
            11    4   5 1
            12   11  12 1
            13   11  13 1
            14   13  12 1
            15   10  11 1


entry: C11121
name: --- - Propiconazole
formula: C15H17Cl2N3O2
kcf:
ATOM        22
            1   C1z C     1.2057   -5.2216
            2   C8y C     1.5954   -4.5078
            3   O2x O     2.0368   -5.2905
            4   C1b C     0.3747   -5.2491
            5   O2x O     0.8885   -5.9905
            6   C8y C     1.1678   -3.7974
            7   C8x C     2.4230   -4.4905
            8   C1y C     2.2230   -6.1009
            9   N4y N    -0.2184   -5.8319
            10  C1x C     1.5126   -6.5285
            11  C8x C     1.5609   -3.0733
            12  X   Cl    0.3367   -3.7940
            13  C8x C     2.8230   -3.7629
            14  C8x C    -1.0391   -5.7698
            15  N5x N    -0.0253   -6.6353
            16  C8y C     2.3919   -3.0526
            17  N5x N    -1.3529   -6.5319
            18  C8x C    -0.7253   -7.0664
            19  X   Cl    2.8023   -2.3284
            20  C1b C     2.9333   -6.5083
            21  C1b C     3.6458   -6.0958
            22  C1a C     4.3583   -6.5042
BOND        24
            1     1   4 1
            2     1   5 1
            3     2   6 2
            4     2   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     6  12 1
            10    7  13 2
            11    9  14 1
            12    9  15 1
            13   11  16 2
            14   14  17 2
            15   15  18 2
            16   16  19 1
            17    8  10 1
            18   13  16 1
            19   17  18 1
            20    8  20 1
            21    1   2 1
            22   20  21 1
            23    1   3 1
            24   21  22 1


entry: C11122
formula: C12H10Cl2N2O2
name:
--- 
- DTP
- (2,4-Dichlorophenyl)(5-hydroxy-1,3-dimethyl-1H-pyrazol-4- yl)methanone
- 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-hydroxypyrazole

kcf:
ATOM        18
            1   C8y C     5.7458  -12.3542
            2   C8y C     5.0767  -12.8395
            3   N5x N     5.3288  -13.6248
            4   N4y N     6.1537  -13.6263
            5   C8y C     6.4131  -12.8420
            6   C8y C     3.5958  -10.2875
            7   C8x C     3.5958  -11.1167
            8   C8x C     4.3162  -11.5292
            9   C8y C     5.0324  -11.1167
            10  C8y C     5.0324  -10.2875
            11  C8x C     4.3162   -9.8708
            12  X   Cl    2.8750   -9.8708
            13  X   Cl    5.7458   -9.8667
            14  C5a C     5.7500  -11.5250
            15  O5a O     6.4667  -11.1083
            16  C1a C     4.3542  -12.4208
            17  C1a C     6.7375  -14.2083
            18  O1a O     7.1250  -12.4208
BOND        19
            1     7   8 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11   6 1
            6     6  12 1
            7     1   2 1
            8    10  13 1
            9     2   3 2
            10    9  14 1
            11   14   1 1
            12    3   4 1
            13   14  15 2
            14    4   5 1
            15    2  16 1
            16    5   1 2
            17    4  17 1
            18    6   7 2
            19    5  18 1


entry: C11123
name: --- - Pyrazolate - 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate
formula: C19H16Cl2N2O4S
kcf:
ATOM        28
            1   C8y C     6.6917  -12.3583
            2   C8x C     7.4083  -12.7750
            3   C8x C     8.1260  -12.3600
            4   C8y C     8.1270  -11.5326
            5   C8x C     7.4103  -11.1201
            6   C8x C     6.6927  -11.5309
            7   N4y N     4.2883  -13.5636
            8   C8y C     4.5451  -12.7753
            9   C8y C     3.8758  -12.2844
            10  C8y C     3.2025  -12.7753
            11  N5x N     3.4592  -13.5636
            12  C8y C     1.7333  -10.2167
            13  C8x C     1.7333  -11.0458
            14  C8x C     2.4537  -11.4583
            15  C8y C     3.1699  -11.0458
            16  C8y C     3.1699  -10.2167
            17  C8x C     2.4537   -9.8000
            18  X   Cl    1.0125   -9.8000
            19  X   Cl    3.8833   -9.7958
            20  C5a C     3.8833  -11.4583
            21  O2a O     5.2583  -12.3583
            22  S4a S     5.9750  -12.7750
            23  O5a O     4.5958  -11.0417
            24  C1a C     2.4792  -12.3583
            25  O3c O     5.3833  -13.3583
            26  O3c O     6.5625  -13.3583
            27  C1a C     8.8417  -11.1125
            28  C1a C     4.7000  -14.2792
BOND        30
            1     3   4 1
            2    12  13 2
            3    13  14 1
            4    14  15 2
            5    15  16 1
            6    16  17 2
            7    17  12 1
            8     4   5 2
            9    12  18 1
            10    7   8 1
            11   16  19 1
            12    8   9 2
            13   15  20 1
            14   20   9 1
            15    9  10 1
            16    8  21 1
            17   10  11 2
            18   21  22 1
            19   22   1 1
            20   11   7 1
            21   20  23 2
            22    5   6 1
            23   10  24 1
            24    6   1 2
            25   22  25 2
            26   22  26 2
            27    1   2 1
            28    4  27 1
            29    2   3 2
            30    7  28 1


entry: C11124
name: --- - Spiroxamine - KWG4168
formula: C18H35NO2
kcf:
ATOM        21
            1   C1y C     4.4314  -12.2181
            2   C1x C     4.8769  -11.5202
            3   O2x O     5.6809  -11.7322
            4   C1z C     5.7292  -12.5641
            5   O2x O     4.9540  -12.8633
            6   C1x C     7.1576  -12.5716
            7   C1y C     7.1505  -13.4024
            8   C1x C     6.4244  -13.8088
            9   C1x C     5.7131  -13.3869
            10  C1x C     6.4421  -12.1497
            11  C1d C     7.8628  -13.8241
            12  C1a C     7.8533  -14.6495
            13  C1a C     8.6026  -13.4420
            14  C1a C     8.5630  -14.2680
            15  C1b C     3.7091  -12.6132
            16  N1c N     3.0045  -12.1764
            17  C1b C     3.0279  -11.3517
            18  C1b C     2.2765  -12.5684
            19  C1b C     1.5719  -12.1316
            20  C1a C     0.8438  -12.5236
            21  C1a C     2.3233  -10.9149
BOND        22
            1    10   6 1
            2     5   1 1
            3     7  11 1
            4    11  12 1
            5     1   2 1
            6    11  13 1
            7     2   3 1
            8    11  14 1
            9     3   4 1
            10    1  15 1
            11    4   5 1
            12   15  16 1
            13    6   7 1
            14   16  17 1
            15    7   8 1
            16   16  18 1
            17    8   9 1
            18   18  19 1
            19    9   4 1
            20   19  20 1
            21    4  10 1
            22   17  21 1


entry: C11125
name: --- - Sulfentrazone - F6285
formula: C11H10Cl2F2N4O3S
kcf:
ATOM        23
            1   C8y C    14.4681  -15.5366
            2   N4y N    14.2113  -14.7524
            3   C8y C    14.8806  -14.2657
            4   N4y N    15.5498  -14.7524
            5   N5x N    15.2931  -15.5366
            6   C8y C    17.6958  -13.5125
            7   C8y C    17.6958  -14.3375
            8   C8x C    16.9796  -14.7500
            9   C8y C    16.2676  -14.3375
            10  C8y C    16.2676  -13.5125
            11  C8x C    16.9796  -13.1000
            12  X   Cl   18.4125  -13.1000
            13  X   Cl   15.5583  -13.0958
            14  N1b N    18.4083  -14.7500
            15  S4a S    19.1208  -14.3375
            16  C1a C    19.8333  -14.7500
            17  O3c O    19.7083  -13.7500
            18  O3c O    18.5375  -13.7500
            19  O5x O    14.8875  -13.4375
            20  C1a C    14.0625  -16.2458
            21  C1c C    13.5000  -14.3375
            22  X   F    12.7875  -14.7458
            23  X   F    13.5041  -13.5125
BOND        24
            1     6  12 1
            2     1   2 1
            3    10  13 1
            4     9   4 1
            5     2   3 1
            6     7  14 1
            7     3   4 1
            8    14  15 1
            9     4   5 1
            10   15  16 1
            11    5   1 2
            12   15  17 2
            13    6   7 2
            14   15  18 2
            15    7   8 1
            16    3  19 2
            17    8   9 2
            18    1  20 1
            19    9  10 1
            20    2  21 1
            21   10  11 2
            22   21  22 1
            23   11   6 1
            24   21  23 1


entry: C11126
formula: C18H24ClN3O
name:
--- 
- Tebufenpyrad
- 1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-

kcf:
ATOM        23
            1   C8y C     6.9254  -12.5663
            2   C8y C     6.6657  -11.7831
            3   N4y N     7.3373  -11.2897
            4   N5x N     8.0125  -11.7781
            5   C8y C     7.7546  -12.5632
            6   C8y C     2.3708  -12.6042
            7   C8x C     2.3708  -11.7750
            8   C8x C     3.0912  -11.3583
            9   C8y C     3.8032  -11.7750
            10  C8x C     3.8032  -12.6042
            11  C8x C     3.0912  -13.0167
            12  C1b C     4.5167  -11.3625
            13  N1b N     5.2333  -11.7792
            14  C5a C     5.9500  -11.3667
            15  X   Cl    6.3375  -13.1583
            16  C1a C     7.3292  -10.4625
            17  O5a O     5.9458  -10.5375
            18  C1d C     1.6542  -13.0167
            19  C1a C     0.9375  -12.6042
            20  C1a C     1.0708  -13.6042
            21  C1a C     2.2417  -13.6083
            22  C1b C     8.4708  -12.9833
            23  C1a C     9.1875  -12.5667
BOND        24
            1     9  12 1
            2     1   2 2
            3    12  13 1
            4     2   3 1
            5    13  14 1
            6    14   2 1
            7     3   4 1
            8     1  15 1
            9     4   5 2
            10    3  16 1
            11    5   1 1
            12   14  17 2
            13    6   7 2
            14    6  18 1
            15    7   8 1
            16   18  19 1
            17    8   9 2
            18   18  20 1
            19    9  10 1
            20   18  21 1
            21   10  11 2
            22    5  22 1
            23   11   6 1
            24   22  23 1


entry: C11127
name: --- - Triadimenol
formula: C14H18ClN3O2
kcf:
ATOM        20
            1   C8x C    18.3541  -13.2625
            2   C8y C    18.3541  -14.0916
            3   C8x C    17.6338  -14.5083
            4   C8x C    16.9176  -14.0916
            5   C8y C    16.9176  -13.2625
            6   C8x C    17.6338  -12.8500
            7   O2a O    16.2041  -12.8500
            8   C1c C    15.4875  -13.2583
            9   C1c C    14.7708  -12.8458
            10  C1d C    14.0583  -13.2541
            11  C1a C    13.3416  -12.8416
            12  N4y N    15.4867  -14.0923
            13  C8x C    16.1572  -14.5829
            14  N5x N    15.9006  -15.3712
            15  C8x C    15.0714  -15.3692
            16  N5x N    14.8140  -14.5799
            17  X   Cl   19.0750  -14.5041
            18  O1a O    14.7750  -12.0166
            19  C1a C    13.3458  -13.6625
            20  C1a C    14.0542  -14.0791
BOND        21
            1     9  10 1
            2     4   5 1
            3    10  11 1
            4     5   6 2
            5     6   1 1
            6     5   7 1
            7     1   2 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  12 1
            13    8  12 1
            14    7   8 1
            15    2  17 1
            16    2   3 1
            17    9  18 1
            18    8   9 1
            19   10  19 1
            20    3   4 2
            21   10  20 1


entry: C11128
name: --- - 2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole
formula: C10H4Br3ClN2O
kcf:
ATOM        17
            1   N5x N     6.4479  -10.8097
            2   C8y C     6.7052  -10.0257
            3   C8y C     6.0361   -9.5386
            4   N4y N     5.3667  -10.0250
            5   C8y C     5.6229  -10.8093
            6   C8x C     2.5167  -10.0208
            7   C8y C     2.5167  -10.8458
            8   C8x C     3.2329  -11.2583
            9   C8x C     3.9449  -10.8458
            10  C8y C     3.9449  -10.0208
            11  C8x C     3.2329   -9.6083
            12  C5a C     4.6542   -9.6125
            13  X   Cl    1.8000  -11.2542
            14  O5a O     4.6500   -8.7875
            15  X   Br    7.4167   -9.6083
            16  X   Br    6.0292   -8.7125
            17  X   Br    5.2042  -11.5208
BOND        18
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11   6 1
            7    10  12 1
            8    12   4 1
            9     1   2 1
            10    7  13 1
            11    2   3 2
            12   12  14 2
            13    3   4 1
            14    2  15 1
            15    4   5 1
            16    3  16 1
            17    5   1 2
            18    5  17 1


entry: C11129
name: --- - Isatin
formula: C8H5NO2
kcf:
ATOM        11
            1   C8x C     1.6792   -3.2542
            2   C8x C     1.6792   -4.0792
            3   C8x C     2.3954   -4.4917
            4   C8x C     2.3954   -2.8417
            5   C8y C     3.1074   -3.2542
            6   C8y C     3.1039   -4.0812
            7   N1x N     3.8894   -4.3401
            8   C5x C     4.3782   -3.6730
            9   C5x C     3.8949   -3.0019
            10  O5x O     4.1532   -2.2184
            11  O5x O     5.2032   -3.6764
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     5   4 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9   5 1
            10    4   1 2
            11    9  10 2
            12    8  11 2


entry: C11130
name: --- - 3-Hydroxyindolin-2-one - 1,3-Dihydro-3-hydroxy-2H-indol-2-one - Dioxindole
formula: C8H7NO2
kcf:
ATOM        11
            1   C8x C     0.4250   -5.0083
            2   C8x C     0.4250   -5.8333
            3   C8x C     1.1412   -6.2458
            4   C8x C     1.1412   -4.5958
            5   C8y C     1.8532   -5.0083
            6   C8y C     1.8497   -5.8353
            7   N1x N     2.6352   -6.0942
            8   C5x C     3.1240   -5.4272
            9   C1y C     2.6408   -4.7561
            10  O5x O     3.9490   -5.4306
            11  O1a O     2.8990   -3.9725
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     5   4 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9   5 1
            10    4   1 2
            11    8  10 2
            12    9  11 1


entry: C11131
name: --- - 2-Methoxy-estradiol-17beta 3-glucuronide
formula: C25H34O9
kcf:
ATOM        34
            1   C1y C     7.4737  -11.5345
            2   C1y C     6.7599  -11.1103
            3   C1y C     8.1944  -11.1207
            4   C1x C     7.4737  -12.3621
            5   C8y C     6.0392  -11.5276
            6   C1x C     6.7668  -10.2862
            7   C1z C     8.1978  -10.2965
            8   C1x C     9.6185  -11.1414
            9   C1x C     6.7530  -12.7724
            10  C8y C     6.0358  -12.3552
            11  C8x C     5.3185  -11.1103
            12  C1x C     7.4909   -9.8759
            13  C1y C     8.9185   -9.8897
            14  C1a C     8.1944   -9.4690
            15  C1x C     9.6289  -10.3172
            16  C8x C     5.3185  -12.7690
            17  C8y C     4.6047  -11.5276
            18  O1a O     8.9151   -9.0586
            19  C8y C     4.6013  -12.3552
            20  O2a O     3.8772  -12.7690
            21  C1y C     3.2047  -13.1759
            22  O2x O     2.5220  -12.8034
            23  C1y C     3.2289  -13.9621
            24  C1y C     1.8599  -13.2138
            25  C1y C     2.5668  -14.3655
            26  O1a O     3.9013  -14.3310
            27  C1y C     1.8772  -13.9966
            28  C6a C     1.1806  -12.8448
            29  O1a O     2.5875  -15.1379
            30  O1a O     1.2185  -14.4000
            31  O6a O     1.1530  -12.0724
            32  O6a O     0.5185  -13.2517
            33  O2a O     3.8900  -11.1156
            34  C1a C     3.8894  -10.2906
BOND        38
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 2
            9     5  11 1
            10    6  12 1
            11    7  13 1
            12    7  14 1 #Up
            13    8  15 1
            14   10  16 1
            15   11  17 2
            16   13  18 1 #Up
            17   16  19 2
            18   19  20 1
            19   21  20 1 #Up
            20   21  22 1
            21   21  23 1
            22   22  24 1
            23   23  25 1
            24   23  26 1 #Down
            25   24  27 1
            26   24  28 1 #Up
            27   25  29 1 #Up
            28   27  30 1 #Down
            29   28  31 1
            30   28  32 2
            31    7  12 1
            32    9  10 1
            33   13  15 1
            34   17  19 1
            35   25  27 1
            36   17  33 1
            37    1   2 1
            38   33  34 1


entry: C11132
name: --- - 2-Methoxyestrone 3-glucuronide
formula: C25H32O9
kcf:
ATOM        34
            1   C1y C     1.1875  -14.2500
            2   O2x O     0.4708  -13.8375
            3   C1y C    -0.2447  -14.2519
            4   C1y C    -0.2436  -15.0788
            5   C1y C     0.4730  -15.4913
            6   C1y C     1.1886  -15.0769
            7   C1y C     4.7156  -12.2126
            8   C1y C     5.4371  -12.5928
            9   C8y C     4.0448  -12.6010
            10  C1x C     4.7074  -11.3983
            11  C1y C     6.1379  -12.2010
            12  C1x C     5.4371  -13.4031
            13  C8y C     4.0374  -13.4141
            14  C8x C     3.3234  -12.2010
            15  C1x C     5.4049  -11.0030
            16  C1z C     6.1379  -11.4092
            17  C1x C     6.9044  -12.4424
            18  C1x C     4.7553  -13.8223
            19  C8x C     3.3234  -13.8176
            20  C8y C     2.6335  -12.6010
            21  C5x C     6.9284  -11.1473
            22  C1a C     6.1449  -10.5570
            23  C1x C     7.3755  -11.7730
            24  C8y C     2.6335  -13.4230
            25  O2a O     1.9517  -12.1921
            26  O5x O     7.2115  -10.3620
            27  O2a O     1.9044  -13.8456
            28  C1a C     1.9728  -11.3859
            29  O1a O     1.9036  -15.4885
            30  O1a O    -0.9576  -15.4923
            31  O1a O     0.4741  -16.3163
            32  C6a C    -0.9598  -13.8404
            33  O6a O    -0.9608  -13.0154
            34  O6a O    -1.6737  -14.2538
BOND        38
            1     3   4 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 2
            8     9  14 1
            9    10  15 1
            10   11  16 1
            11   11  17 1
            12   12  18 1
            13   13  19 1
            14   14  20 2
            15   16  21 1
            16   16  22 1 #Up
            17   17  23 1
            18   19  24 2
            19   20  25 1
            20   21  26 2
            21   24  27 1
            22   25  28 1
            23   13  18 1
            24   15  16 1
            25   20  24 1
            26   21  23 1
            27    1  27 1 #Up
            28    4   5 1
            29    6  29 1 #Down
            30    5   6 1
            31    4  30 1 #Down
            32    6   1 1
            33    5  31 1 #Up
            34    3  32 1 #Up
            35    1   2 1
            36   32  33 1
            37    2   3 1
            38   32  34 2


entry: C11133
name: --- - Estrone glucuronide - Estrone 3-glucuronide - Estrone beta-D-glucuronide
formula: C24H30O8
kcf:
ATOM        32
            1   C1y C    -0.1417  -12.1833
            2   O2x O    -0.8417  -11.7792
            3   C1y C    -1.5388  -12.1811
            4   C1y C    -1.5401  -12.9830
            5   C1y C    -0.8442  -13.3872
            6   C1y C    -0.1471  -12.9853
            7   C1y C     4.7522  -10.1622
            8   C1y C     4.0443  -10.5768
            9   C1z C     4.7556   -9.3474
            10  C1x C     6.1665  -10.1733
            11  C1y C     3.3371  -10.1733
            12  C1x C     4.0305  -11.3855
            13  C1x C     4.0374   -8.9431
            14  C5x C     5.4663   -8.9397
            15  C1a C     4.6997   -8.4760
            16  C1x C     6.1699   -9.3543
            17  C8y C     2.6402  -10.5845
            18  C1x C     3.3302   -9.3578
            19  C1x C     3.3440  -11.7932
            20  O5x O     5.4663   -8.1379
            21  C8y C     2.6402  -11.3889
            22  C8x C     1.9400  -10.1836
            23  C8x C     1.9400  -11.7967
            24  C8x C     1.2500  -10.5845
            25  C8y C     1.2500  -11.3889
            26  O2a O     0.5566  -11.7863
            27  C6a C    -2.2346  -11.7769
            28  O1a O    -0.8455  -14.1933
            29  O1a O     0.5529  -13.3894
            30  O1a O    -2.2372  -13.3850
            31  O6a O    -2.2333  -10.9708
            32  O6a O    -2.9317  -12.1789
BOND        36
            1     1   2 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 1
            8     9  14 1
            9     9  15 1 #Up
            10   10  16 1
            11   11  17 1
            12   11  18 1
            13   12  19 1
            14   14  20 2
            15   17  21 2
            16   17  22 1
            17   21  23 1
            18   22  24 2
            19   23  25 2
            20   25  26 1
            21   13  18 1
            22   14  16 1
            23   19  21 1
            24   24  25 1
            25    1  26 1 #Up
            26    2   3 1
            27    3  27 1 #Up
            28    3   4 1
            29    5  28 1 #Up
            30    4   5 1
            31    6  29 1 #Down
            32    5   6 1
            33    4  30 1 #Down
            34    6   1 1
            35   27  31 2
            36   27  32 1


entry: C11134
name: --- - Testosterone glucuronide - Testosterone 17beta-(beta-D-glucuronide)
formula: C25H36O8
kcf:
ATOM        33
            1   C1y C     7.0792   -9.6792
            2   C1y C     7.7917  -10.0917
            3   C1y C     8.5052   -9.6809
            4   C1y C     8.5061   -8.8576
            5   C1y C     7.7936   -8.4451
            6   O2x O     7.0802   -8.8559
            7   C1y C     5.1292  -12.7052
            8   C1y C     4.4292  -12.3155
            9   C1y C     5.8120  -12.3086
            10  C1x C     5.1326  -13.5052
            11  C1z C     3.7430  -12.7155
            12  C1x C     4.4258  -11.5190
            13  C1z C     5.8051  -11.5155
            14  C1x C     7.2085  -12.3086
            15  C1x C     4.4395  -13.9155
            16  C2y C     3.7533  -13.5155
            17  C1x C     3.0533  -12.3224
            18  C1a C     3.7395  -11.9224
            19  C1x C     5.1154  -11.1190
            20  C1y C     6.5016  -11.1052
            21  C1a C     5.7982  -10.6810
            22  C1x C     7.1982  -11.5086
            23  C2x C     3.0602  -13.9224
            24  C1x C     2.3602  -12.7224
            25  O2a O     6.4982  -10.2707
            26  C5x C     2.3637  -13.5224
            27  O5x O     1.6499  -13.9362
            28  C6a C     7.7946   -7.6201
            29  O1a O     9.2211   -8.4459
            30  O1a O     7.7907  -10.9167
            31  O1a O     9.2191  -10.0942
            32  O6a O     7.0750   -7.2042
            33  O6a O     8.5094   -7.2082
BOND        37
            1     2   3 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 1
            8     9  14 1
            9    10  15 1
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1
            14   13  20 1
            15   13  21 1 #Up
            16   14  22 1
            17   16  23 2
            18   17  24 1
            19   20  25 1 #Up
            20   23  26 1
            21   26  27 2
            22   13  19 1
            23   15  16 1
            24   20  22 1
            25   24  26 1
            26    1  25 1 #Down
            27    3   4 1
            28    5  28 1 #Down
            29    4   5 1
            30    4  29 1 #Up
            31    5   6 1
            32    2  30 1 #Up
            33    6   1 1
            34    3  31 1 #Down
            35   28  32 1
            36    1   2 1
            37   28  33 2


entry: C11135
name: --- - Androsterone glucuronide - Androsterone 3-glucuronide
formula: C25H38O8
kcf:
ATOM        33
            1   C1y C    -0.6282  -14.2042
            2   C1y C    -0.6282  -15.0250
            3   C1y C     0.0838  -15.4333
            4   C1y C     0.7917  -15.0250
            5   C1y C     0.7917  -14.2042
            6   O2x O     0.0838  -13.7917
            7   C1y C     5.1704  -12.5018
            8   C1y C     4.4893  -12.1176
            9   C1y C     5.8411  -12.1107
            10  C1x C     5.1738  -13.2919
            11  C1z C     3.8180  -12.5087
            12  C1x C     4.4859  -11.3385
            13  C1z C     5.8376  -11.3385
            14  C1x C     7.2039  -12.1141
            15  C1x C     4.4962  -13.6824
            16  C1y C     3.8214  -13.2919
            17  C1x C     3.1370  -12.1279
            18  C1a C     3.7663  -11.5586
            19  C1x C     5.1600  -10.9473
            20  C5x C     6.5160  -10.9404
            21  C1a C     5.7749  -10.4504
            22  C1x C     7.1970  -11.3240
            23  C1x C     3.1473  -13.6893
            24  C1x C     2.4628  -12.5233
            25  O5x O     6.5125  -10.1262
            26  C1y C     2.4663  -13.3023
            27  O2a O     1.6168  -13.7315
            28  O1a O     0.0849  -16.2542
            29  C6a C    -1.3383  -13.7913
            30  O1a O    -1.3383  -15.4337
            31  O1a O     1.5023  -15.4328
            32  O6a O    -1.3379  -12.9705
            33  O6a O    -2.0488  -14.2034
BOND        37
            1     3   4 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 1
            8     9  14 1
            9    10  15 1
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1
            14   13  20 1
            15   13  21 1 #Up
            16   14  22 1
            17   16  23 1
            18   17  24 1
            19   20  25 2
            20   23  26 1
            21   26  27 1 #Down
            22   13  19 1
            23   15  16 1
            24   20  22 1
            25   24  26 1
            26    5  27 1 #Up
            27    4   5 1
            28    3  28 1 #Up
            29    5   6 1
            30    1  29 1 #Up
            31    6   1 1
            32    2  30 1 #Down
            33    4  31 1 #Down
            34    1   2 1
            35   29  32 2
            36    2   3 1
            37   29  33 1


entry: C11136
name: --- - Etiocholan-3alpha-ol-17-one 3-glucuronide
formula: C25H38O8
kcf:
ATOM        33
            1   C1y C    -0.3792  -14.2125
            2   C1y C    -0.3792  -15.0375
            3   C1y C     0.3370  -15.4500
            4   C1y C     1.0490  -15.0375
            5   C1y C     1.0490  -14.2125
            6   O2x O     0.3370  -13.8000
            7   C1y C     5.4367  -12.5523
            8   C1y C     4.7163  -12.1331
            9   C1y C     6.1820  -12.1447
            10  C1x C     5.4279  -13.4108
            11  C1z C     3.9930  -12.5461
            12  C1x C     4.7224  -11.2897
            13  C1z C     6.2033  -11.3013
            14  C1x C     6.9953  -12.4143
            15  C1x C     4.7039  -13.8225
            16  C1y C     3.9779  -13.3833
            17  C1x C     3.2539  -12.1199
            18  C1a C     3.9991  -11.6973
            19  C1x C     5.4615  -10.8724
            20  C5x C     7.0076  -11.0413
            21  C1a C     6.2891  -10.4525
            22  C1x C     7.4948  -11.7309
            23  C1x C     3.2319  -13.8102
            24  C1x C     2.5113  -12.5337
            25  O5x O     7.2862  -10.2342
            26  C1y C     2.5113  -13.3930
            27  O2a O     1.7661  -13.8074
            28  O1a O     0.3381  -16.2750
            29  C6a C    -1.0934  -13.7996
            30  O1a O     1.7638  -15.4495
            31  O1a O    -1.0934  -15.4504
            32  O6a O    -1.0930  -12.9746
            33  O6a O    -1.8081  -14.2118
BOND        37
            1     3   4 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 1
            8     9  14 1
            9    10  15 1
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1
            14   13  20 1
            15   13  21 1 #Up
            16   14  22 1
            17   16  23 1
            18   17  24 1
            19   20  25 2
            20   23  26 1
            21   26  27 1 #Down
            22   13  19 1
            23   15  16 1
            24   20  22 1
            25   24  26 1
            26    5  27 1 #Up
            27    4   5 1
            28    3  28 1 #Up
            29    5   6 1
            30    1  29 1 #Up
            31    6   1 1
            32    4  30 1 #Down
            33    2  31 1 #Down
            34    1   2 1
            35   29  32 2
            36    2   3 1
            37   29  33 1


entry: C11141
name: --- - (+)-Atherospermoline
formula: C36H38N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        44
            1   C8y C    16.0237  -11.9005
            2   C8y C    16.7159  -12.3053
            3   C1y C    15.3315  -12.3018
            4   C8y C    16.0272  -11.1021
            5   O2x O    15.9107  -14.2447
            6   C8y C    17.4158  -11.9005
            7   N1y N    14.6392  -11.8936
            8   C8x C    16.7159  -10.6973
            9   C1x C    15.3384  -10.6981
            10  C8y C    16.6236  -14.6081
            11  C8y C    17.4158  -11.1021
            12  O1a O    18.1081  -12.3053
            13  C8y C    14.6358  -13.4981
            14  C1x C    14.6565  -11.1021
            15  C1a C    13.9470  -12.2846
            16  C8x C    16.6650  -15.4100
            17  C8y C    17.2993  -14.1731
            18  O2a O    18.1081  -10.6973
            19  C8x C    14.6358  -14.2965
            20  C8x C    13.9470  -13.0899
            21  C8y C    17.3814  -15.7699
            22  C8x C    18.0115  -14.5399
            23  O2a O    17.2580  -13.3712
            24  C1a C    18.7969  -11.0952
            25  C8y C    13.9401  -14.6977
            26  C8x C    13.2513  -13.4912
            27  C1y C    17.4227  -16.5725
            28  C8y C    18.0495  -15.3348
            29  C1a C    17.9295  -12.9389
            30  O2x O    13.9366  -15.4962
            31  C8y C    13.2478  -14.2930
            32  N1y N    18.1349  -16.9324
            33  C1x C    18.7624  -15.6913
            34  C8y C    14.6358  -15.8803
            35  O1a O    12.5591  -14.6874
            36  C8y C    16.0375  -16.6476
            37  C1x C    18.7969  -16.4863
            38  C1a C    18.1866  -17.7274
            39  C8x C    15.3211  -15.4618
            40  C8x C    14.6530  -16.6821
            41  C8x C    16.0237  -15.8458
            42  C8x C    15.3556  -17.0620
            43  C1x C    16.7313  -17.0227
            44  C1x C    15.3284  -13.1268
BOND        50
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     4   9 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9    44  13 1
            10    7  14 1
            11    7  15 1
            12   10  16 1
            13   10  17 2
            14   11  18 1
            15   13  19 1
            16   13  20 2
            17   16  21 2
            18   17  22 1
            19   17  23 1
            20   18  24 1
            21   19  25 2
            22   20  26 1
            23   21  27 1
            24   21  28 1
            25   23  29 1
            26   25  30 1
            27   25  31 1
            28   27  32 1
            29   28  33 1
            30   30  34 1
            31   31  35 1
            32   43  36 1
            33   32  37 1
            34   32  38 1
            35   34  39 2
            36   34  40 1
            37   36  41 2
            38   36  42 1
            39    8  11 1
            40    9  14 1
            41   22  28 2
            42   26  31 2
            43   33  37 1
            44   39  41 1
            45   40  42 2
            46   27  43 1 #Up
            47    1   2 2
            48    1   3 1
            49    3  44 1 #Down
            50    1   4 1


entry: C11142
name: --- - Sulfonylbismethane - Dimethyl sulfone
formula: C2H6O2S
kcf:
ATOM        5
            1   S4a S    -2.2042    0.5833
            2   O3c O    -2.2083    1.4083
            3   C1a C    -2.9540    0.5797
            4   C1a C    -1.3668    0.5827
            5   O3c O    -2.2083   -0.2417
BOND        4
            1     1   3 1
            2     1   2 2
            3     1   4 1
            4     1   5 2


entry: C11143
name: --- - Dimethyl sulfoxide - DMSO
formula: C2H6OS
kcf:
ATOM        4
            1   S4a S    21.7679  -17.3311
            2   O3c O    21.7608  -15.9311
            3   C1a C    20.5590  -18.0372
            4   C1a C    22.9838  -18.0250
BOND        3
            1     1   3 1
            2     1   2 2
            3     1   4 1


entry: C11144
name: --- - Methoxymethane - Dimethyl ether
formula: C2H6O
kcf:
ATOM        3
            1   O2a O    -3.5000    1.8166
            2   C1a C    -2.7855    2.2291
            3   C1a C    -4.2145    2.2291
BOND        2
            1     1   2 1
            2     1   3 1


entry: C11145
name: --- - Methanesulfonic acid
formula: CH4SO3
kcf:
ATOM        5
            1   O3c O    29.1683  -17.8671
            2   S4a S    29.1683  -19.2617
            3   C1a C    27.7738  -19.2617
            4   O1d O    30.5629  -19.2617
            5   O3c O    29.1683  -20.6562
BOND        4
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2


entry: C11146
name: --- - Methylmercury chloride
formula: CH3ClHg
kcf:
ATOM        3
            1   Z   Hg   -2.2875   -0.1666
            2   X   Cl   -1.3689    0.3709
            3   C1a C    -3.0020    0.2459
BOND        2
            1     1   2 1
            2     1   3 1


entry: C11147
name: --- - Fluoromethane - Methyl fluoride
formula: CH3F
kcf:
ATOM        2
            1   C1a C     8.5208   -4.5167
            2   X   F     9.2353   -4.1042
BOND        1
            1     1   2 1


entry: C11148
name: --- - TCE epoxide - Trichloroethylene epoxide
formula: C2HCl3O
kcf:
ATOM        6
            1   C1z C     8.5958   -4.6458
            2   C1y C     9.4208   -4.6458
            3   X   Cl    8.1833   -3.9314
            4   X   Cl    8.1833   -5.3603
            5   X   Cl    9.8333   -5.3603
            6   O2x O     9.0041   -3.9292
BOND        6
            1     1   2 1
            2     1   4 1
            3     2   5 1
            4     1   3 1
            5     1   6 1
            6     2   6 1


entry: C11149
name: --- - Dichloroacetate
formula: C2H2Cl2O2
kcf:
ATOM        6
            1   C1c C    -3.0375    0.9999
            2   C6a C    -2.2125    0.9999
            3   X   Cl   -3.4500    1.7144
            4   X   Cl   -3.4500    0.2855
            5   O6a O    -1.8000    0.2855
            6   O6a O    -1.8000    1.7144
BOND        5
            1     1   2 1
            2     1   4 1
            3     2   5 1
            4     1   3 1
            5     2   6 2


entry: C11150
name: --- - Trichloroacetate
formula: C2HCl3O2
kcf:
ATOM        7
            1   C1d C     7.1458   -3.4792
            2   C6a C     7.9708   -3.4792
            3   X   Cl    6.7333   -4.1936
            4   X   Cl    6.7333   -2.7647
            5   O6a O     8.3833   -4.1936
            6   O6a O     8.3833   -2.7647
            7   X   Cl    6.3208   -3.4792
BOND        6
            1     1   4 1
            2     2   5 1
            3     1   3 1
            4     2   6 2
            5     1   2 1
            6     1   7 1


entry: C11151
name: --- - Phenylmercury acetate
formula: C8H8HgO2
kcf:
ATOM        11
            1   Z   Hg   24.0717  -18.5553
            2   C8x C    20.7416  -19.1967
            3   C8x C    20.7416  -20.4795
            4   C8x C    21.8552  -21.1208
            5   C8x C    22.9623  -20.4795
            6   C8y C    22.9623  -19.1967
            7   C8x C    21.8552  -18.5553
            8   O7a O    25.6884  -19.4616
            9   C7a C    27.1098  -18.8121
            10  C1a C    28.4092  -19.4593
            11  O7a O    27.1156  -17.2561
BOND        11
            1     5   6 1
            2     6   7 2
            3     7   2 1
            4     6   1 1
            5     1   8 1
            6     2   3 2
            7     8   9 1
            8     3   4 1
            9     9  10 1
            10    4   5 2
            11    9  11 2


entry: C11152
name: --- - Tetraphenylphosphonium
formula: C24H20P
kcf:
ATOM        25
            1   C8x C     4.3626  -13.4917
            2   C8x C     4.3626  -14.2958
            3   C8x C     5.0663  -14.7042
            4   C8x C     5.7657  -14.2958
            5   C8x C     5.7657  -13.4917
            6   C8y C     5.0663  -13.0875
            7   C8y C     5.9893  -12.1692
            8   C8x C     6.4032  -12.8629
            9   C8x C     7.2128  -12.8460
            10  C8x C     7.6051  -12.1375
            11  C8x C     7.1829  -11.4479
            12  C8x C     6.3769  -11.4627
            13  C8x C     4.3667  -10.0292
            14  C8x C     4.3667  -10.8333
            15  C8y C     5.0662  -11.2375
            16  C8x C     5.7657  -10.8333
            17  C8x C     5.7657  -10.0292
            18  C8x C     5.0662   -9.6208
            19  C8x C     2.5227  -12.1850
            20  C8x C     2.9441  -12.8750
            21  C8x C     3.7538  -12.8631
            22  C8y C     4.1385  -12.1549
            23  C8x C     3.7253  -11.4608
            24  C8x C     2.9151  -11.4788
            25  P1a P     5.0625  -12.1666 #+
BOND        28
            1    13  14 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  13 1
            7     5   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   19  20 2
            14   20  21 1
            15   21  22 2
            16   22  23 1
            17   23  24 2
            18   24  19 1
            19   12   7 1
            20   22  25 1
            21   15  25 1
            22    7  25 1
            23    6  25 1
            24    6   1 1
            25    1   2 2
            26    2   3 1
            27    3   4 2
            28    4   5 1


entry: C11153
name: --- - VM-26 - Teniposide
formula: C32H32O13S
kcf:
ATOM        46
            1   C1y C    25.6481  -12.3639
            2   C1y C    24.4406  -13.0522
            3   C1y C    24.4274  -14.4446
            4   O2x O    25.6216  -15.1490
            5   O1a O    25.5896  -10.9714
            6   O1a O    23.2416  -12.3417
            7   O2a O    22.9393  -15.3372
            8   C1y C    26.8565  -13.0751
            9   C1y C    26.9142  -14.4607
            10  C1x C    28.0369  -15.1609
            11  O2x O    29.2423  -14.4823
            12  C1y C    29.2547  -13.0967
            13  O2x O    28.0618  -12.3896
            14  C8y C    30.4658  -12.4077
            15  C8x C    20.5088  -19.5221
            16  C8x C    20.5088  -16.7226
            17  C8y C    19.2935  -18.8223
            18  C8y C    19.3002  -17.4270
            19  O2x O    17.9753  -16.9968
            20  C1x C    17.1572  -18.1147
            21  O2x O    17.9648  -19.2471
            22  C8y C    21.7166  -17.4225
            23  C8y C    21.7107  -18.8223
            24  C1y C    22.9198  -19.5272
            25  C1y C    22.9317  -16.7279
            26  C1y C    24.1480  -17.4328
            27  C1y C    24.1378  -18.8391
            28  O7x O    26.2997  -18.1515
            29  O7x O    25.8883  -20.6176
            30  C1x C    25.4920  -17.0168
            31  C7x C    25.4786  -19.2875
            32  C8y C    22.9120  -20.9198
            33  C8x C    21.7046  -21.5970
            34  C8y C    21.6967  -22.9898
            35  C8y C    22.8979  -23.6964
            36  C8y C    24.1840  -23.0033
            37  C8x C    24.1218  -21.6106
            38  O2a O    25.3152  -23.7098
            39  O2a O    20.4879  -23.6828
            40  C1a C    26.5242  -23.0167
            41  C1a C    19.2866  -22.9762
            42  O1a O    22.8901  -25.0889
            43  S2x S    31.7295  -12.9959
            44  C8x C    32.6695  -11.9632
            45  C8x C    31.9846  -10.7513
            46  C8x C    30.6194  -11.0348
BOND        53
            1    28  30 1
            2     2   6 1 #Down
            3    31  29 2
            4    25   7 1 #Up
            5    12  14 1
            6    26  30 1
            7     1   2 1
            8    27  31 1
            9     3   7 1 #Up
            10   24  32 1 #Down
            11   17  15 2
            12   15  23 1
            13   22  16 1
            14   16  18 2
            15    2   3 1
            16   32  33 2
            17   33  34 1
            18   34  35 2
            19   35  36 1
            20   36  37 2
            21   37  32 1
            22    3   4 1
            23   36  38 1
            24    4   9 1
            25   34  39 1
            26   38  40 1
            27    1   5 1 #Up
            28   39  41 1
            29   17  18 1
            30   35  42 1
            31   18  19 1
            32   19  20 1
            33   20  21 1
            34   21  17 1
            35    8   1 1
            36    8   9 1
            37    9  10 1
            38   10  11 1
            39   22  23 2
            40   23  24 1
            41   24  27 1
            42   26  25 1
            43   25  22 1
            44   11  12 1
            45   43  44 1
            46   12  13 1
            47   13   8 1
            48   26  27 1
            49   31  28 1
            50   14  43 1
            51   44  45 2
            52   45  46 1
            53   46  14 2


entry: C11154
name: --- - Trimetrexate
formula: C19H23N5O3
kcf:
ATOM        27
            1   C8y C    22.5152  -18.6974
            2   N1b N    23.7266  -19.3899
            3   C8x C    21.2971  -19.4089
            4   C8x C    22.5152  -17.2871
            5   C1b C    24.9254  -18.6910
            6   C8y C    20.0858  -18.6974
            7   C8y C    21.2971  -16.5887
            8   C8y C    20.0858  -17.2871
            9   O2a O    18.8742  -19.3899
            10  O2a O    21.2909  -15.1975
            11  O2a O    18.8805  -16.6587
            12  C1a C    17.6756  -18.6845
            13  C1a C    22.4959  -14.4924
            14  C1a C    18.8805  -15.1975
            15  C8y C    26.1328  -19.3817
            16  C8x C    26.1387  -20.7554
            17  C8x C    27.3561  -21.4513
            18  C8y C    28.5676  -20.7449
            19  C8y C    28.5617  -19.3712
            20  C8y C    27.3442  -18.6753
            21  N5x N    29.7851  -21.4408
            22  C8y C    30.9966  -20.7344
            23  N5x N    30.9907  -19.3607
            24  C8y C    29.7731  -18.6648
            25  C1a C    27.3379  -17.2496
            26  N1a N    29.7668  -17.2501
            27  N1a N    32.2222  -21.4349
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    7   8 2
            15    5  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   24  26 1
            29   22  27 1


entry: C11155
name: --- - n-Propyl gallate - Propyl gallate
formula: C10H12O5
kcf:
ATOM        15
            1   C8x C    23.0404  -18.0621
            2   C8y C    23.0404  -19.4782
            3   C8y C    24.2697  -20.1862
            4   C8y C    25.4918  -19.4782
            5   C8x C    25.4918  -18.0621
            6   C8y C    24.2697  -17.3541
            7   O1a O    21.8103  -20.1790
            8   O1a O    24.2562  -21.6022
            9   O1a O    26.7092  -20.1862
            10  C7a C    24.2562  -15.9381
            11  O7a O    25.4791  -15.2229
            12  C1b C    26.6234  -15.9166
            13  O7a O    23.0260  -15.2301
            14  C1b C    27.7820  -15.2443
            15  C1a C    28.9406  -15.9094
BOND        15
            1     1   2 2
            2     3   8 1
            3     2   3 1
            4     4   9 1
            5     3   4 2
            6     6  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   10  13 2
            13   12  14 1
            14    2   7 1
            15   14  15 1


entry: C11156
name: --- - Triadimefon
formula: C14H16ClN3O2
kcf:
ATOM        20
            1   C8x C     7.6499   -5.2917
            2   C8y C     7.6499   -6.1208
            3   C8x C     6.9296   -6.5375
            4   C8x C     6.2134   -6.1208
            5   C8y C     6.2134   -5.2917
            6   C8x C     6.9296   -4.8792
            7   O2a O     5.4999   -4.8792
            8   C1c C     4.7833   -5.2875
            9   C5a C     4.0666   -4.8750
            10  C1d C     3.3541   -5.2833
            11  C1a C     2.6374   -4.8708
            12  N4y N     4.7825   -6.1215
            13  C8x C     5.4530   -6.6121
            14  N5x N     5.1964   -7.4004
            15  C8x C     4.3672   -7.3984
            16  N5x N     4.1098   -6.6091
            17  X   Cl    8.3708   -6.5333
            18  O5a O     4.0708   -4.0458
            19  C1a C     2.6416   -5.6917
            20  C1a C     3.3500   -6.1083
BOND        21
            1     9  10 1
            2     4   5 1
            3    10  11 1
            4     5   6 2
            5     6   1 1
            6     5   7 1
            7     1   2 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  12 1
            13    8  12 1
            14    7   8 1
            15    2  17 1
            16    2   3 1
            17    9  18 2
            18    8   9 1
            19   10  19 1
            20    3   4 2
            21   10  20 1


entry: C11158
name: --- - Topotecan
formula: C23H23N3O5
kcf:
ATOM        31
            1   C8y C    28.4697  -17.8272
            2   C8x C    26.8499  -20.0880
            3   C8y C    29.0462  -19.0926
            4   O5x O    29.3189  -16.6450
            5   C8y C    28.2381  -20.2203
            6   C1x C    30.4333  -19.2240
            7   C1z C    28.8078  -21.4929
            8   O7x O    31.0032  -20.4893
            9   C7x C    30.1875  -21.5976
            10  C1b C    27.3632  -21.3322
            11  O1a O    29.4147  -22.8101
            12  O7x O    30.8023  -22.9708
            13  C1a C    26.5010  -22.5123
            14  C8y C    26.2732  -18.8155
            15  N4y N    27.0810  -17.6826
            16  C1x C    26.2553  -16.5624
            17  C8y C    24.9432  -18.3959
            18  C8y C    24.9339  -17.0072
            19  C8x C    23.7304  -16.3280
            20  N5x N    23.7492  -19.0983
            21  C8y C    22.5689  -18.4192
            22  C8y C    22.5293  -17.0348
            23  C8y C    21.3296  -16.3505
            24  C8y C    20.1389  -17.0507
            25  C8x C    20.1480  -18.4349
            26  C8x C    21.3478  -19.1191
            27  C1b C    21.3671  -14.9567
            28  N1c N    20.1555  -14.2677
            29  C1a C    20.1463  -12.8739
            30  C1a C    18.9530  -14.9726
            31  O1a O    18.9268  -16.3625
BOND        35
            1    14   2 2
            2    14  15 1
            3    15  16 1
            4    16  18 1
            5    17  14 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 1
            10   17  18 2
            11   18  19 1
            12   19  22 2
            13   21  20 2
            14   20  17 1
            15    5   7 1
            16    6   8 1
            17    7   9 1
            18    7  10 1 #Down
            19    7  11 1 #Up
            20    9  12 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   23  27 1
            28   10  13 1
            29   27  28 1
            30    3   5 2
            31   28  29 1
            32    8   9 1
            33   28  30 1
            34   15   1 1
            35   24  31 1


entry: C11159
name: --- - Tiron
formula: C6H4O8S2. 2Na
kcf:
ATOM        18
            1   C8x C     3.0542  -12.2166
            2   C8y C     3.0542  -13.0458
            3   C8y C     3.7704  -13.4625
            4   C8y C     4.4865  -13.0458
            5   C8x C     4.4865  -12.2166
            6   C8y C     3.7704  -11.8041
            7   O1a O     2.3333  -13.4584
            8   O1a O     3.7625  -14.2916
            9   S4a S     3.7625  -10.9750
            10  S4a S     5.2000  -13.4625
            11  O0  O     3.7584  -10.1458 #-
            12  O3c O     4.5916  -10.9750
            13  O3c O     2.9333  -10.9750
            14  O3c O     5.5833  -12.7250
            15  O3c O     4.8583  -14.2166
            16  O0  O     5.9375  -13.8375 #-
            17  Z   Na    4.9250   -9.0500 #+
            18  Z   Na    7.4333  -13.5125 #+
BOND        16
            1     3   8 1
            2     6   9 1
            3     1   2 2
            4     4  10 1
            5     2   3 1
            6     9  11 1
            7     3   4 2
            8     9  12 2
            9     4   5 1
            10    9  13 2
            11    5   6 2
            12   10  14 2
            13    6   1 1
            14   10  15 2
            15   10  16 1
            16    2   7 1


entry: C11160
name: --- - Tetramethylthioperoxydicarbonic diamide - Thiram
formula: C6H12N2S4
kcf:
ATOM        12
            1   N1c N    21.7829  -17.5941
            2   C2c C    23.0025  -18.2988
            3   C1a C    20.5763  -18.2988
            4   C1a C    21.7829  -16.1975
            5   S3a S    24.2091  -17.5941
            6   S0  S    23.0025  -19.7012
            7   S3a S    25.6129  -17.5884
            8   C2c C    26.8136  -18.2929
            9   N1c N    28.0332  -17.5941
            10  S0  S    26.8076  -19.6895
            11  C1a C    29.2398  -18.2988
            12  C1a C    28.0332  -16.1917
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 1


entry: C11161
name: --- - Ethidium bromide - Homidium bromide
formula: C21H20N3. Br
kcf:
ATOM        25
            1   C8y C     4.3926   -6.0814
            2   C8y C     3.6716   -5.6754
            3   N5y N     5.1031   -5.6754 #+
            4   C8y C     4.3926   -6.8986
            5   C8y C     3.6716   -4.8547
            6   C8x C     2.9520   -6.0814
            7   C8y C     5.1031   -4.8547
            8   C1b C     5.8199   -6.1005
            9   C8x C     3.6716   -7.3107
            10  C8x C     5.1031   -7.3306
            11  C8y C     4.3926   -4.4427
            12  C8x C     2.9520   -4.4427
            13  C8y C     2.2406   -5.6754
            14  C8x C     5.8199   -4.4234
            15  C1a C     6.5533   -5.6982
            16  C8x C     3.6716   -8.1547
            17  C8x C     5.1031   -8.1547
            18  C8x C     4.3926   -3.5986
            19  C8x C     2.2406   -4.8547
            20  N1a N     1.5561   -6.0814
            21  C8y C     5.8199   -3.5986
            22  C8x C     4.3926   -8.5634
            23  C8x C     5.1031   -3.1865
            24  N1a N     6.5533   -3.1865
            25  X   Br    8.6134   -3.9219 #-
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 2
            21   16  22 2
            22   18  23 2
            23   21  24 1
            24    7  11 2
            25   13  19 1
            26   17  22 1
            27   21  23 1


entry: C11162
name: --- - 5'-Methoxyhydnocarpin-D
formula: C26H22O10
kcf:
ATOM        36
            1   C8y C    -1.3917   -6.8000
            2   C8x C    -1.3917   -7.6292
            3   C8y C    -0.6713   -8.0458
            4   C8x C    -0.6713   -6.3875
            5   C8y C     0.0449   -6.8000
            6   C8y C     0.0413   -7.6292
            7   C8y C     0.7582   -8.0489
            8   C8x C     1.4786   -7.6353
            9   C8y C     1.4821   -6.8061
            10  O2x O     0.7653   -6.3906
            11  C8y C     2.2025   -6.3967
            12  C8x C     2.9172   -6.8141
            13  C8y C     2.9243   -5.1558
            14  C8x C     2.2039   -5.5694
            15  C8y C     3.6370   -5.5755
            16  C8y C     3.6333   -6.4041
            17  O2x O     4.3496   -6.8195
            18  C1y C     5.0696   -6.4104
            19  C1y C     5.0732   -5.5818
            20  O2x O     4.3569   -5.1623
            21  C8y C     5.7864   -6.8260
            22  C8x C     5.7794   -7.6540
            23  C8x C     6.4962   -8.0738
            24  C8y C     7.2167   -7.6603
            25  C8y C     7.2203   -6.8312
            26  C8x C     6.5035   -6.4155
            27  O2a O     2.9278   -4.3267
            28  O1a O    -2.1101   -6.3871
            29  O1a O    -0.6694   -8.8750
            30  O5x O     0.7547   -8.8780
            31  O2a O     7.9407   -6.4218
            32  O1a O     7.9335   -8.0801
            33  C1b C     5.7937   -5.1683
            34  C1a C     3.6440   -3.9172
            35  O1a O     6.5105   -5.5881
            36  C1a C     8.6576   -6.8375
BOND        40
            1     7   8 1
            2     8   9 2
            3    15  16 2
            4    16  17 1
            5    17  18 1
            6    18  19 1
            7    19  20 1
            8    20  15 1
            9     9  10 1
            10   18  21 1 #Up
            11   10   5 1
            12    9  11 1
            13    1   2 2
            14    2   3 1
            15   21  22 2
            16   22  23 1
            17   23  24 2
            18   24  25 1
            19   25  26 2
            20   26  21 1
            21    3   6 2
            22   13  27 1
            23   11  12 2
            24    1  28 1
            25   12  16 1
            26    3  29 1
            27   15  13 1
            28    7  30 2
            29   13  14 2
            30   25  31 1
            31   14  11 1
            32   24  32 1
            33    5   4 2
            34   19  33 1 #Down
            35    4   1 1
            36   27  34 1
            37    5   6 1
            38   33  35 1
            39    6   7 1
            40   31  36 1


entry: C11163
name: --- - INF271
formula: C18H16N2O2
kcf:
ATOM        22
            1   C8x C     3.9912  -12.3208
            2   C8x C     4.7074  -11.9083
            3   C8y C     4.7074  -11.0792
            4   C8x C     3.9912  -10.6625
            5   C8y C     3.2708  -11.9083
            6   C8y C     3.2708  -11.0792
            7   C8x C     2.5522  -10.6625
            8   C8x C     1.8377  -11.0792
            9   C8x C     1.8377  -11.9083
            10  C8x C     2.5522  -12.3208
            11  N1b N     5.4263  -10.6630
            12  C5a C     6.1412  -11.0747
            13  N1b N     6.1421  -11.8997
            14  O5a O     6.8553  -10.6615
            15  C8y C     6.8571  -12.3115
            16  C8y C     6.8548  -13.1330
            17  C8x C     7.5697  -13.5447
            18  C8x C     8.2837  -13.1315
            19  C8x C     8.2828  -12.3065
            20  C8x C     7.5679  -11.8947
            21  O2a O     6.1400  -13.5449
            22  C1a C     5.4258  -13.1318
BOND        24
            1     3  11 1
            2     5   1 1
            3    11  12 1
            4     1   2 2
            5    12  13 1
            6     2   3 1
            7    12  14 2
            8     3   4 2
            9    13  15 1
            10    4   6 1
            11    5   6 2
            12    6   7 1
            13    7   8 2
            14    8   9 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  15 1
            21    9  10 2
            22   16  21 1
            23   10   5 1
            24   21  22 1


entry: C11164
name: --- - CCCP - Carbonyl cyanide m-chlorophenyl hydrazone
formula: C9H5ClN4
kcf:
ATOM        14
            1   C8y C     4.8338  -11.4310
            2   C8x C     4.1162  -11.0235
            3   N1b N     5.5488  -11.0481
            4   C8x C     4.8338  -12.2594
            5   C8y C     3.3977  -11.4400
            6   N2b N     6.2517  -11.4457
            7   C8x C     4.1162  -12.6711
            8   C8x C     3.3977  -12.2504
            9   X   Cl    2.6692  -11.0391
            10  C2c C     6.9453  -11.0373
            11  C3b C     6.9561  -10.1981
            12  C3b C     7.6610  -11.4329
            13  N3a N     6.9603   -9.3628
            14  N3a N     8.4059  -11.8557
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10   10  11 1
            11   10  12 1
            12   11  13 3
            13   12  14 3
            14    7   8 1


entry: C11165
name: --- - Thiolactomycin
formula: C11H14O2S
kcf:
ATOM        14
            1   C2y C     5.0318  -12.5758
            2   C1z C     4.7750  -11.7917
            3   S2x S     5.4443  -11.3050
            4   C5x C     6.1135  -11.7917
            5   C2y C     5.8568  -12.5758
            6   C2b C     4.0605  -11.3792
            7   C2c C     3.3461  -11.7917
            8   C2b C     2.6316  -11.3792
            9   C2a C     1.9171  -11.7917
            10  C1a C     3.3461  -12.6167
            11  C1a C     4.8128  -10.9150
            12  O5x O     6.8985  -11.5378
            13  C1a C     6.3410  -13.2438
            14  O1a O     4.5477  -13.2438
BOND        14
            1     6   7 2
            2     2   3 1
            3     7   8 1
            4     3   4 1
            5     8   9 2
            6     4   5 1
            7     7  10 1
            8     5   1 2
            9     2  11 1 #Down
            10    4  12 2
            11    2   6 1
            12    5  13 1
            13    1   2 1
            14    1  14 1


entry: C11166
name: --- - SDS - Sodium lauryl sulfate
formula: C12H25O4S. Na
kcf:
ATOM        18
            1   C1a C    39.9845  -15.6867
            2   C1b C    38.7940  -14.9864
            3   C1b C    37.6034  -15.6867
            4   C1b C    36.3430  -14.9864
            5   O2a O    35.1525  -15.6867
            6   S4a S    33.7520  -15.6867
            7   O3c O    33.7520  -17.0872
            8   O0  O    32.3513  -15.6867 #-
            9   O3c O    33.7520  -14.2861
            10  Z   Na   30.2400  -15.6100 #+
            11  C1b C    37.6034  -15.6867
            12  C1b C    36.3430  -14.9864
            13  C1b C    37.6034  -15.6867
            14  C1b C    36.3430  -14.9864
            15  C1b C    37.6034  -15.6867
            16  C1b C    36.3430  -14.9864
            17  C1b C    37.6034  -15.6867
            18  C1b C    36.3430  -14.9864
BOND        16
            1     1   2 1
            2     5   6 1
            3     6   7 2
            4     6   8 1
            5     6   9 2
            6     4   5 1
            7     3   4 1
            8     3  12 1
            9    11  12 1
            10   11  14 1
            11   13  14 1
            12   13  16 1
            13   15  16 1
            14   15  18 1
            15   17  18 1
            16   17   2 1


entry: C11168
name: --- - Tetrabenazine
formula: C19H27NO3
kcf:
ATOM        23
            1   C1x C     5.0694  -11.4625
            2   C1y C     5.0694  -12.2875
            3   N1y N     5.7856  -12.7000
            4   C1x C     6.4976  -12.2875
            5   C1y C     6.4976  -11.4625
            6   C5x C     5.7856  -11.0500
            7   C8y C     4.3532  -12.7000
            8   C8y C     4.3532  -13.5250
            9   C1x C     5.0694  -13.9375
            10  C1x C     5.7814  -13.5250
            11  C8y C     2.9250  -12.7000
            12  C8y C     2.9250  -13.5250
            13  C8x C     3.6412  -13.9375
            14  C8x C     3.6412  -12.2875
            15  O5x O     5.7792  -10.2250
            16  C1b C     7.2083  -11.0458
            17  C1c C     7.9208  -11.4583
            18  C1a C     8.6333  -11.0417
            19  C1a C     7.9167  -12.2833
            20  O2a O     2.2083  -12.2875
            21  O2a O     2.2083  -13.9333
            22  C1a C     1.4917  -12.6958
            23  C1a C     1.4917  -13.5208
BOND        25
            1     5   6 1
            2     6   1 1
            3    11  12 2
            4    12  13 1
            5    13   8 2
            6     7  14 2
            7    14  11 1
            8     1   2 1
            9     6  15 2
            10    2   3 1
            11    5  16 1
            12    3   4 1
            13   16  17 1
            14    7   8 1
            15   17  18 1
            16    8   9 1
            17   17  19 1
            18    9  10 1
            19   11  20 1
            20   10   3 1
            21   12  21 1
            22    2   7 1
            23   20  22 1
            24    4   5 1
            25   21  23 1


entry: C11169
name: --- - Sulfathiazole
formula: C9H9N3O2S2
kcf:
ATOM        16
            1   C8y C    25.1632  -16.7553
            2   S4a S    26.3503  -16.0571
            3   C8x C    25.1632  -18.1518
            4   C8x C    23.9064  -16.0571
            5   N1b N    27.5373  -16.7553
            6   O3c O    25.3727  -15.0796
            7   O3c O    27.3278  -15.0796
            8   C8x C    23.9064  -18.8501
            9   C8x C    22.7194  -16.7553
            10  C8y C    28.7941  -16.0571
            11  C8y C    22.7194  -18.1518
            12  N1a N    21.4626  -18.8501
            13  S2x S    29.9222  -16.8803
            14  C8x C    31.0536  -16.0618
            15  C8x C    30.6249  -14.7327
            16  N5x N    29.2284  -14.7298
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2


entry: C11170
name: --- - Sulbenicillin
formula: C16H18N2O7S2
kcf:
ATOM        27
            1   C1y C    11.6634   -9.1334
            2   C5x C    11.6634  -10.5197
            3   N1y N    13.0497  -10.5197
            4   C1y C    13.0497   -9.1334
            5   C1y C    14.3667  -10.9355
            6   C1z C    15.1983   -9.8266
            7   S2x S    14.3667   -8.7176
            8   C1a C    16.1688  -10.7969
            9   C1a C    16.1688   -8.8561
            10  C6a C    14.8518  -12.3218
            11  O6a O    16.2380  -12.3218
            12  O6a O    14.0200  -13.4309
            13  N1b N    10.4851   -8.4402
            14  C5a C     9.3068   -9.1334
            15  O5x O    10.4851  -11.2129
            16  O5a O     9.3068  -10.5197
            17  C1c C     8.0592   -8.4402
            18  S4a S     6.8466   -9.1672
            19  C8y C     8.0355   -7.0150
            20  C8x C     9.2792   -6.2689
            21  C8x C     9.2555   -4.8464
            22  C8x C     8.0117   -4.1558
            23  C8x C     6.7679   -4.9018
            24  C8x C     6.7917   -6.3244
            25  O3c O     6.8466  -10.5680
            26  O3c O     6.8466   -7.7664
            27  O1d O     5.4458   -9.1672
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 2
            28   18  26 2
            29   18  27 1


entry: C11171
name: --- - Sodium deoxycholate
formula: C24H39O4. Na
kcf:
ATOM        29
            1   C1y C     4.0182  -12.7060
            2   C1y C     3.3113  -13.1095
            3   C1z C     4.0286  -11.8991
            4   C1x C     5.4182  -12.7233
            5   C1y C     2.6148  -12.6957
            6   C1x C     3.3113  -13.9198
            7   C1y C     4.7320  -11.4991
            8   C1y C     3.3251  -11.4853
            9   C1a C     4.0217  -11.0853
            10  C1x C     5.4217  -11.9164
            11  C1z C     1.9079  -13.1026
            12  C1x C     2.6217  -11.8853
            13  C1x C     2.6079  -14.3198
            14  C1c C     4.7389  -10.6888
            15  C1y C     1.9044  -13.9129
            16  C1x C     1.2079  -12.6922
            17  C1a C     1.9010  -12.2888
            18  C1b C     5.4458  -10.2922
            19  C1x C     1.2079  -14.3198
            20  C1x C     0.5010  -13.1026
            21  C1b C     6.1527  -10.6922
            22  C1y C     0.5010  -13.9129
            23  C6a C     6.8527  -10.2888
            24  O0  O     7.5561  -10.6922 #-
            25  O6a O     6.8527   -9.4750
            26  O1a O     3.3208  -10.6583
            27  C1a C     4.0208  -10.2750
            28  O1a O    -0.2167  -14.3208
            29  Z   Na    9.8417  -12.6375 #+
BOND        31
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     6  13 1
            7     7  14 1
            8    11  15 1
            9    11  16 1
            10   11  17 1 #Up
            11   14  18 1
            12   15  19 1
            13   16  20 1
            14   18  21 1
            15   19  22 1
            16   21  23 1
            17   23  24 1
            18   23  25 2
            19    7  10 1
            20    8  12 1
            21   13  15 1
            22   20  22 1
            23    8  26 1 #Down
            24    1   2 1
            25    1   3 1
            26    1   4 1
            27   14  27 1 #Down
            28    2   5 1
            29    2   6 1
            30   22  28 1 #Down
            31    3   7 1


entry: C11172
name: --- - Simazine
formula: C7H12ClN5
kcf:
ATOM        13
            1   N5x N     2.4292   -1.4625
            2   C8y C     2.4292   -2.2875
            3   N5x N     3.1454   -2.7000
            4   C8y C     3.8574   -2.2875
            5   N5x N     3.8574   -1.4625
            6   C8y C     3.1454   -1.0500
            7   X   Cl    3.1375   -0.2250
            8   N1b N     1.7125   -2.6958
            9   N1b N     4.5667   -2.7000
            10  C1b C     5.2792   -2.2833
            11  C1a C     5.9917   -2.6958
            12  C1b C     0.9958   -2.2833
            13  C1a C     0.2792   -2.6917
BOND        13
            1     6   7 1
            2     1   2 2
            3     2   8 1
            4     2   3 1
            5     4   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11    8  12 1
            12    6   1 1
            13   12  13 1


entry: C11173
name: --- - SN-38
formula: C22H20N2O5
kcf:
ATOM        29
            1   C8y C    10.9611   -7.4969
            2   C8x C    10.0023   -8.8351
            3   C8y C    11.3023   -8.2459
            4   O5x O    11.4637   -6.7972
            5   C8y C    10.8240   -8.9134
            6   C1x C    12.1233   -8.3237
            7   C1z C    11.1612   -9.6666
            8   O7x O    12.4606   -9.0726
            9   C7x C    11.9778   -9.7286
            10  C1b C    10.3061   -9.5715
            11  O1a O    11.5204  -10.4463
            12  O7x O    12.3417  -10.5414
            13  C1a C     9.7958  -10.2700
            14  C8y C     9.6610   -8.0819
            15  N4y N    10.1391   -7.4113
            16  C1x C     9.6504   -6.7483
            17  C8y C     8.8738   -7.8335
            18  C8y C     8.8683   -7.0116
            19  C8y C     8.1559   -6.6096
            20  N5x N     8.1670   -8.2493
            21  C8y C     7.4546   -7.8473
            22  C8y C     7.4450   -7.0279
            23  C8x C     6.7349   -6.6229
            24  C8y C     6.0301   -7.0373
            25  C8x C     6.0355   -7.8566
            26  C8x C     6.7457   -8.2616
            27  O1a O     5.3127   -6.6300
            28  C1b C     8.1485   -5.7846
            29  C1a C     7.4303   -5.3786
BOND        33
            1    14  15 1
            2    15  16 1
            3    16  18 1
            4    17  14 1
            5     1   3 1
            6     1   4 2
            7     2   5 1
            8     3   6 1
            9    17  18 2
            10   18  19 1
            11   19  22 2
            12   21  20 2
            13   20  17 1
            14    5   7 1
            15    6   8 1
            16    7   9 1
            17    7  10 1 #Down
            18    7  11 1 #Up
            19    9  12 2
            20   21  22 1
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  21 1
            26   10  13 1
            27    3   5 2
            28    8   9 1
            29   15   1 1
            30   24  27 1
            31   19  28 1
            32   14   2 2
            33   28  29 1


entry: C11174
formula: C6H19O27P7
name:
--- 
- 1-Diphosinositol pentakisphosphate
- D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate)
- Diphospho-myo-inositol pentakisphosphate

kcf:
ATOM        40
            1   O2c O     8.0961   -5.6695
            2   P1b P     8.9208   -5.6939
            3   O1c O     9.7454   -5.7188
            4   O3b O     8.8917   -6.5184
            5   O1c O     8.9540   -4.8695
            6   O2b O     6.4503   -5.6195
            7   P1b P     7.2750   -5.6439
            8   O3b O     7.2459   -6.4684
            9   O1c O     7.3082   -4.8195
            10  O1c O     4.1711   -7.2445
            11  P1b P     4.9958   -7.2689
            12  O1c O     5.8204   -7.2938
            13  O3b O     4.9667   -8.0934
            14  O2b O     5.0290   -6.4445
            15  O1c O     1.9461   -5.5737
            16  P1b P     2.7708   -5.5980
            17  O2b O     3.5954   -5.6229
            18  O3b O     2.7417   -6.4225
            19  O1c O     2.8040   -4.7737
            20  O3b O     2.4248   -4.0862
            21  O1c O     1.5670   -3.2320
            22  P1b P     2.3916   -3.2564
            23  O2b O     3.2163   -3.2813
            24  O1c O     2.4248   -2.4320
            25  O2b O     6.8670   -3.2320
            26  P1b P     7.6916   -3.2564
            27  O1c O     8.5163   -3.2813
            28  O3b O     7.6626   -4.0809
            29  O1c O     7.7248   -2.4320
            30  C1y C     4.3083   -4.3833
            31  C1y C     4.3083   -5.2083
            32  C1y C     5.0245   -5.6208
            33  C1y C     5.7365   -5.2083
            34  C1y C     5.7365   -4.3833
            35  C1y C     5.0245   -3.9708
            36  O2b O     5.0256   -3.1458
            37  P1b P     5.0208   -2.3208
            38  O1c O     5.0167   -1.4958
            39  O3b O     5.8458   -2.3208
            40  O1c O     4.1958   -2.3167
BOND        40
            1    11  12 1
            2    22  23 1
            3    22  20 2
            4     6   7 1
            5    22  24 1
            6    11  13 2
            7     7   1 1
            8    25  26 1
            9    11  14 1
            10   26  27 1
            11    2   4 2
            12   26  28 2
            13    7   8 2
            14   26  29 1
            15   15  16 1
            16   16  17 1
            17    7   9 1
            18   16  18 2
            19    2   5 1
            20   30  31 1
            21   31  32 1
            22   32  33 1
            23   33  34 1
            24   34  35 1
            25   35  30 1
            26   34  25 1 #Up
            27   30  23 1 #Up
            28   16  19 1
            29   35  36 1 #Down
            30   32  14 1 #Down
            31   33   6 1 #Down
            32    2   3 1
            33   36  37 1
            34   10  11 1
            35   37  38 1
            36    1   2 1
            37   37  39 2
            38   21  22 1
            39   37  40 1
            40   31  17 1 #Down


entry: C11175
name: --- - S-(2,4-Dinitrophenyl)glutathione
formula: C16H19N5O10S
kcf:
ATOM        32
            1   C8y C     9.0472   -8.1997
            2   C8x C     9.7787   -7.7682
            3   C8y C     9.7703   -6.9167
            4   C8y C     9.0325   -6.5004
            5   C8x C     8.2968   -6.9320
            6   C8x C     8.3031   -7.7798
            7   N2b N     9.0559   -9.0557 #+
            8   N2b N    10.5057   -6.4919 #+
            9   O0  O     8.3224   -9.4908 #-
            10  O3a O     9.7925   -9.4781
            11  O0  O    11.2465   -6.9143 #-
            12  O3a O    10.4991   -5.6436
            13  C1c C     9.7628   -4.3102
            14  N1b N     9.0902   -3.9253
            15  C1b C     9.7732   -5.2290
            16  C5a C    10.4319   -3.9253
            17  C5a C     8.4211   -4.3102
            18  S2a S     9.0350   -5.6484
            19  N1b N    11.2328   -4.4902
            20  O5a O    10.4319   -3.1527
            21  C1b C     7.7520   -3.9253
            22  O5a O     8.4211   -5.0870
            23  C1b C    11.9846   -3.8288
            24  C1b C     7.0794   -4.3102
            25  C6a C    12.6538   -4.2095
            26  C1c C     6.4145   -3.9253
            27  O6a O    12.6538   -4.9862
            28  O6a O    13.3263   -3.8253
            29  C6a C     5.7419   -4.3102
            30  N1a N     6.4145   -3.1527
            31  O6a O     5.0728   -3.9219
            32  O6a O     5.7454   -5.0870
BOND        32
            1     7  10 2
            2     6   1 1
            3     8  11 1
            4     1   7 1
            5     1   2 2
            6     8  12 2
            7     3   8 1
            8     2   3 1
            9     3   4 2
            10    4   5 1
            11    7   9 1
            12    5   6 2
            13   13  14 1
            14   13  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1 #Up
            29   26  30 1
            30   29  31 1
            31   29  32 2
            32   18   4 1


entry: C11177
name: --- - Rhodamine 6G
formula: C28H31N2O3. Cl
kcf:
ATOM        34
            1   C8x C    14.8171  -17.2917
            2   C8x C    14.8171  -16.4792
            3   C8y C    15.5208  -16.0708
            4   C8y C    16.2203  -16.4792
            5   C8x C    16.2203  -17.2917
            6   C8x C    15.5208  -17.6958
            7   C8y C    13.4249  -14.2709
            8   C8y C    13.4249  -13.4584
            9   C8x C    14.1286  -13.0500
            10  C8x C    14.1286  -14.6750
            11  C8y C    14.8323  -14.2709
            12  C8y C    14.8288  -13.4584
            13  O2x O    15.5290  -13.0469
            14  C8y C    15.5361  -14.6719
            15  C8y C    16.2363  -14.2648
            16  C8y C    16.2288  -13.4544
            17  C8x C    16.9294  -13.0407
            18  C8y C    17.6332  -13.4415
            19  C8y C    17.6407  -14.2519
            20  C8x C    16.9443  -14.6613
            21  C7a C    16.9208  -16.0708
            22  O7a O    17.6208  -16.4834
            23  C1b C    18.3249  -16.0750
            24  C1a C    19.0249  -16.4875
            25  C1a C    18.3416  -14.6625
            26  N2b N    18.3333  -13.0333 #+
            27  C1b C    19.0333  -13.4459
            28  C1a C    19.7375  -13.0375
            29  N1b N    12.7167  -13.0541
            30  C1b C    12.0125  -13.4625
            31  C1a C    11.3041  -13.0583
            32  C1a C    12.7167  -14.6750
            33  O7a O    16.9167  -15.2583
            34  X   Cl   18.7291  -11.3625 #-
BOND        36
            1     1   2 1
            2     2   3 2
            3     7   8 1
            4     8   9 2
            5    15  16 1
            6    16  17 2
            7    17  18 1
            8    18  19 1
            9    19  20 2
            10   20  15 1
            11   14   3 1
            12    9  12 1
            13    4  21 1
            14   11  10 1
            15   21  22 1
            16   10   7 2
            17   22  23 1
            18    3   4 1
            19   23  24 1
            20    4   5 2
            21   19  25 1
            22    5   6 1
            23   18  26 2
            24    6   1 2
            25   26  27 1
            26   11  12 2
            27   27  28 1
            28   12  13 1
            29    8  29 1
            30   13  16 1
            31   29  30 1
            32   15  14 2
            33   30  31 1
            34   14  11 1
            35    7  32 1
            36   21  33 2


entry: C11178
name: --- - Resazurin
formula: C12H7NO4
kcf:
ATOM        17
            1   C8x C    14.1667  -14.9209
            2   C8y C    14.1667  -14.0917
            3   C8x C    14.8870  -13.6751
            4   C8x C    14.8870  -15.3334
            5   C8y C    15.6032  -14.9209
            6   C8y C    15.5997  -14.0917
            7   O2x O    16.3166  -13.6721
            8   N5y N    16.3236  -15.3303 #+
            9   C8y C    17.0404  -14.9148
            10  C8y C    17.0330  -14.0878
            11  C8x C    17.7460  -13.6658
            12  C8y C    18.4666  -14.0749
            13  C8x C    18.4740  -14.9019
            14  C8x C    17.7609  -15.3198
            15  O1a O    13.4500  -13.6793
            16  O5x O    19.1750  -13.6584
            17  O0  O    16.3271  -16.1595 #-
BOND        19
            1     7  10 1
            2     9   8 2
            3     8   5 1
            4     3   6 2
            5     5   4 2
            6     4   1 1
            7     1   2 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    2   3 1
            15    2  15 1
            16    5   6 1
            17   12  16 2
            18    6   7 1
            19    8  17 1


entry: C11179
name: --- - Pyronine Y - Pyronine
formula: C17H19N2O. Cl
kcf:
ATOM        21
            1   C8x C    13.3375  -15.4250
            2   C8y C    13.3375  -14.5959
            3   C8x C    14.0578  -14.1834
            4   C8x C    14.0578  -15.8417
            5   C8y C    14.7740  -15.4250
            6   C8y C    14.7705  -14.5959
            7   O2x O    15.4874  -14.1803
            8   C8x C    15.4945  -15.8386
            9   C8y C    16.2113  -15.4189
            10  C8y C    16.2038  -14.5919
            11  C8x C    16.9169  -14.1699
            12  C8y C    17.6374  -14.5790
            13  C8x C    17.6449  -15.4060
            14  C8x C    16.9318  -15.8238
            15  N1c N    12.6209  -14.1875
            16  C1a C    12.6167  -13.3583
            17  C1a C    11.9000  -14.6000
            18  N2b N    18.3459  -14.1625 #+
            19  C1a C    18.3417  -13.3333
            20  C1a C    19.0625  -14.5834
            21  X   Cl   20.3209  -14.2958 #-
BOND        22
            1     5   4 1
            2     4   1 2
            3     1   2 1
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    2   3 2
            11    2  15 1
            12    5   6 2
            13   15  16 1
            14    6   7 1
            15   15  17 1
            16    7  10 1
            17   12  18 2
            18    9   8 2
            19   18  19 1
            20    8   5 1
            21   18  20 1
            22    3   6 1


entry: C11180
name: --- - Pyrimethanil
formula: C12H13N3
kcf:
ATOM        15
            1   N5x N     5.4167  -12.2458
            2   C8y C     5.4167  -11.4167
            3   N5x N     6.1371  -11.0042
            4   C8y C     6.8532  -11.4167
            5   C8x C     6.8532  -12.2458
            6   C8y C     6.1371  -12.6625
            7   C8x C     2.5542  -12.2416
            8   C8x C     2.5542  -11.4125
            9   C8x C     3.2746  -11.0000
            10  C8y C     3.9907  -11.4125
            11  C8x C     3.9907  -12.2416
            12  C8x C     3.2746  -12.6583
            13  N1b N     4.7042  -11.0000
            14  C1a C     6.1292  -13.4917
            15  C1a C     7.5667  -11.0042
BOND        16
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12   7 1
            11    6   1 1
            12   10  13 1
            13   13   2 1
            14    6  14 1
            15    1   2 2
            16    4  15 1


entry: C11181
name: --- - Proflavine
formula: C13H11N3
kcf:
ATOM        16
            1   C8x C     1.6792   -4.7167
            2   C8y C     1.6792   -5.5417
            3   C8x C     2.3954   -5.9542
            4   C8x C     2.3954   -4.3042
            5   C8y C     3.1074   -4.7167
            6   C8y C     3.1038   -5.5417
            7   N5x N     3.8165   -5.9572
            8   C8x C     3.8236   -4.3072
            9   C8y C     4.5363   -4.7228
            10  C8y C     4.5288   -5.5456
            11  C8x C     5.2377   -5.9635
            12  C8y C     5.9540   -5.5585
            13  C8x C     5.9615   -4.7357
            14  C8x C     5.2526   -4.3178
            15  N1a N     0.9625   -5.9500
            16  N1a N     6.6625   -5.9708
BOND        18
            1     7  10 2
            2     9   8 2
            3     8   5 1
            4     5   4 1
            5     4   1 2
            6     1   2 1
            7     2   3 2
            8     3   6 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14   9 1
            15    5   6 2
            16    2  15 1
            17    6   7 1
            18   12  16 1


entry: C11182
name: --- - Prochloraz
formula: C15H16Cl3N3O2
kcf:
ATOM        23
            1   C8y C     2.2970  -11.7994
            2   C8x C     2.3015  -12.6285
            3   C8y C     3.0242  -13.0370
            4   C8y C     3.7339  -12.6206
            5   C8y C     3.7293  -11.7914
            6   C8x C     3.0108  -11.3787
            7   X   Cl    1.5720  -11.3902
            8   X   Cl    3.0348  -13.8601
            9   X   Cl    4.4376  -11.3547
            10  O2a O     4.4598  -13.0183
            11  C1b C     5.1649  -12.5899
            12  C1b C     5.8884  -12.9863
            13  N1c N     6.5935  -12.5579
            14  C5a C     7.3170  -12.9543
            15  O5a O     8.0221  -12.5259
            16  N4y N     7.3355  -13.7791
            17  C8x C     6.6815  -14.2832
            18  N5x N     6.9540  -15.0620
            19  C8x C     7.7787  -15.0435
            20  C8x C     8.0161  -14.2533
            21  C1b C     6.5750  -11.7331
            22  C1b C     7.2801  -11.3047
            23  C1a C     7.2616  -10.4799
BOND        24
            1     1   7 1
            2    11  12 1
            3     3   8 1
            4    12  13 1
            5     5   9 1
            6    13  14 1
            7     4  10 1
            8    14  15 2
            9     1   2 2
            10   14  16 1
            11   19  20 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   20  16 1
            20    6   1 1
            21   13  21 1
            22   21  22 1
            23   10  11 1
            24   22  23 1


entry: C11184
name: --- - PMEG - 9-((2-Phosphonylmethoxy)ethyl)guanine
formula: C8H12N5O5P
kcf:
ATOM        19
            1   C8y C     5.5921   -6.0613
            2   C8y C     5.5921   -5.2337
            3   N4y N     4.8094   -6.3165
            4   N4x N     6.3094   -6.4717
            5   N5x N     4.8059   -4.9820
            6   C8y C     6.3094   -4.8234
            7   C8x C     4.3232   -5.6510
            8   C1b C     4.0921   -6.7406
            9   C8y C     7.0232   -6.0613
            10  N5x N     7.0232   -5.2337
            11  O5x O     6.3128   -3.9992
            12  C1b C     3.3783   -6.3268
            13  N1a N     7.7370   -6.4717
            14  O2a O     2.6645   -6.7406
            15  C1b C     1.9508   -6.3268
            16  P1b P     1.2355   -6.7380
            17  O1c O     0.4083   -6.7333
            18  O1c O     1.2208   -7.5625
            19  O3b O     1.2328   -5.9144
BOND        20
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     6  10 1
            7     6  11 2
            8     8  12 1
            9     9  13 1
            10   12  14 1
            11   14  15 1
            12    5   7 2
            13    9  10 2
            14   15  16 1
            15    1   2 2
            16   16  17 1
            17    1   3 1
            18   16  18 1
            19    1   4 1
            20   16  19 2


entry: C11185
name: --- - Nuarimol
formula: C17H12ClFN2O
kcf:
ATOM        22
            1   C8y C     4.3963   -4.0489
            2   C8x C     4.3894   -4.8774
            3   C8x C     5.1050   -5.2960
            4   C8y C     5.8274   -4.8861
            5   C8x C     5.8306   -4.0557
            6   C8x C     5.1150   -3.6371
            7   C8x C     2.2351   -5.2811
            8   C8y C     2.9581   -4.8721
            9   C8y C     2.9616   -4.0400
            10  C8x C     2.2477   -3.6225
            11  C8x C     1.5282   -4.0335
            12  C8x C     1.5191   -4.8600
            13  C1d C     3.6821   -3.6337
            14  C8y C     3.6757   -2.8054
            15  O1a O     3.6714   -4.4628
            16  C8x C     4.3890   -2.3871
            17  N5x N     4.3826   -1.5588
            18  C8x C     3.6620   -1.1502
            19  N5x N     2.9479   -1.5699
            20  C8x C     2.9543   -2.3982
            21  X   Cl    3.6698   -5.2893
            22  X   F     6.5395   -5.3027
BOND        24
            1    10  11 2
            2    11  12 1
            3    12   7 2
            4     4   5 2
            5     9  13 1
            6    13  14 1
            7     5   6 1
            8    13   1 1
            9     6   1 2
            10   13  15 1
            11    1   2 1
            12    2   3 2
            13    3   4 1
            14    7   8 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  14 1
            21    8   9 2
            22    8  21 1
            23    9  10 1
            24    4  22 1


entry: C11186
name: --- - Nonactin
formula: C40H64O12
kcf:
ATOM        52
            1   C1y C     6.8267   -4.3068
            2   O2x O     6.2440   -3.7198
            3   C1y C     7.6516   -4.3068
            4   C1x C     6.6129   -5.1074
            5   C1y C     5.5777   -4.3102
            6   C7x C     8.0592   -3.5888
            7   C1a C     8.2350   -4.8895
            8   C1x C     5.7880   -5.1074
            9   C1x C     4.8633   -3.8991
            10  O7x O     7.6447   -2.8742
            11  O7x O     8.8840   -3.5888
            12  C1y C     4.1522   -4.3137
            13  C1y C     8.0523   -2.1564
            14  O7x O     3.4376   -3.9026
            15  C1a C     4.1487   -5.1385
            16  C1x C     7.6344   -1.4384
            17  C1a C     8.8772   -2.1564
            18  C7x C     2.7266   -4.3171
            19  C1y C     6.8095   -1.4349
            20  C1y C     2.0155   -3.9060
            21  O7x O     2.7232   -5.1454
            22  O2x O     6.1363   -2.0115
            23  C1x C     6.5922   -0.6342
            24  C1y C     1.3052   -4.3240
            25  C1a C     2.0086   -3.0811
            26  C1y C     5.5501   -1.4280
            27  C1x C     5.7674   -0.6307
            28  O2x O     0.7148   -3.7371
            29  C1x C     1.0872   -5.1212
            30  C1y C     4.8357   -1.8357
            31  C1y C     0.0520   -4.3309
            32  C1x C     0.2624   -5.1212
            33  C7x C     4.1177   -1.4246
            34  C1a C     4.8322   -2.6605
            35  C1x C    -0.7694   -4.3275
            36  O7x O     3.3997   -1.8322
            37  O7x O     4.1142   -0.5962
            38  C1y C    -1.1728   -3.6129
            39  C1y C     2.6852   -1.4177
            40  O7x O    -0.7625   -2.9018
            41  C1a C    -1.9977   -3.6129
            42  C1x C     1.9500   -1.8115
            43  C1a C     2.6645   -0.5755
            44  C7x C    -1.1659   -2.1908
            45  C1y C     1.2355   -1.3970
            46  C1y C    -0.7522   -1.4763
            47  O7x O    -1.9908   -2.1908
            48  O2x O     0.6561   -2.0598
            49  C1x C     1.0596   -0.6411
            50  C1y C     0.0727   -1.4763
            51  C1a C    -1.1659   -0.7617
            52  C1x C     0.2348   -0.6342
BOND        56
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1 #Down
            34   31  35 1
            35   33  36 1
            36   33  37 2
            37   35  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   39  43 1 #Down
            43   40  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 2
            47   45  48 1
            48   45  49 1
            49   46  50 1
            50   46  51 1 #Down
            51   49  52 1
            52    5   8 1
            53   26  27 1
            54   31  32 1
            55   48  50 1
            56   50  52 1


entry: C11188
name: --- - Neburon
formula: C12H16Cl2N2O
kcf:
ATOM        17
            1   C8x C    11.9417   -7.3791
            2   C8y C    11.9417   -8.2083
            3   C8y C    12.6620   -8.6250
            4   C8x C    13.3782   -8.2083
            5   C8y C    13.3782   -7.3791
            6   C8x C    12.6620   -6.9666
            7   N1b N    14.0917   -6.9666
            8   C5a C    14.8083   -7.3750
            9   N1c N    15.5250   -6.9625
            10  O5a O    14.8042   -8.2041
            11  C1a C    15.5208   -6.1333
            12  X   Cl   11.2250   -8.6208
            13  X   Cl   12.6542   -9.4541
            14  C1b C    16.2402   -7.3737
            15  C1b C    16.9539   -6.9599
            16  C1b C    17.6692   -7.3710
            17  C1a C    18.3829   -6.9572
BOND        17
            1     8   9 1
            2     3   4 2
            3     4   5 1
            4     8  10 2
            5     5   6 2
            6     9  11 1
            7     6   1 1
            8     2  12 1
            9     3  13 1
            10    5   7 1
            11    9  14 1
            12    1   2 2
            13   14  15 1
            14    7   8 1
            15   15  16 1
            16    2   3 1
            17   16  17 1


entry: C11189
name: --- - Hoechst 33342 - Hoe 33342
formula: C27H28N6O
kcf:
ATOM        34
            1   C8x C     5.0427   -5.1003
            2   C8x C     5.0565   -3.4434
            3   C8y C     4.3239   -4.6611
            4   C8x C     4.3239   -3.8602
            5   N1y N     3.5418   -5.1003
            6   C1x C     2.7237   -4.6611
            7   C1x C     3.5418   -6.0163
            8   C1x C     1.9919   -5.1003
            9   C1x C     2.7699   -6.4658
            10  N1y N     1.9919   -6.0163
            11  C1a C     1.2526   -6.4947
            12  N4x N     6.5475   -3.6031
            13  C8y C     5.7862   -3.8602
            14  C8y C     5.7962   -4.6665
            15  N5x N     6.5646   -4.9045
            16  C8y C     7.0288   -4.2452
            17  C8y C     7.8309   -4.2331
            18  C8x C     8.2408   -4.9201
            19  C8x C     8.2200   -3.5249
            20  C8x C     9.0263   -3.5129
            21  N4x N    10.2208   -4.3531
            22  C8y C     9.4370   -4.2006
            23  C8y C     9.0490   -4.9044
            24  N5x N     9.5996   -5.4879
            25  C8y C    10.3247   -5.1455
            26  C8y C    11.0253   -5.5276
            27  C8x C    11.0421   -6.3272
            28  C8x C    11.7469   -6.7135
            29  C8y C    12.4304   -6.2974
            30  C8x C    12.4132   -5.4952
            31  C8x C    11.7084   -5.1089
            32  O2a O    13.1352   -6.6795
            33  C1b C    13.1524   -7.4817
            34  C1a C    13.8530   -7.8680
BOND        39
            1    16  12 1
            2     3   5 1
            3    16  17 1
            4     5   6 1
            5     5   7 1
            6    17  18 2
            7    18  23 1
            8    20  19 2
            9    19  17 1
            10   20  22 1
            11    6   8 1
            12   22  23 2
            13    7   9 1
            14    8  10 1
            15   10  11 1
            16    3   4 1
            17    9  10 1
            18   21  22 1
            19   23  24 1
            20   24  25 2
            21   25  21 1
            22   13  14 2
            23   25  26 1
            24   14   1 1
            25   13   2 1
            26    1   3 2
            27    2   4 2
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  26 1
            34   12  13 1
            35   29  32 1
            36   14  15 1
            37   32  33 1
            38   15  16 2
            39   33  34 1


