# compounds

entry: C14312
name: --- - Propazine - 2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine
formula: C9H16ClN5
kcf:
ATOM        15
            1   C8y C    23.6323  -19.7961
            2   C8y C    21.2075  -19.7961
            3   C8y C    22.4199  -17.6961
            4   C1a C    27.2696  -20.4961
            5   C1a C    26.0572  -18.3961
            6   C1a C    17.5701  -20.4961
            7   C1a C    18.7825  -18.3961
            8   C1c C    26.0572  -19.7961
            9   C1c C    18.7825  -19.7961
            10  N5x N    22.4199  -20.4961
            11  N5x N    23.6323  -18.3961
            12  N5x N    21.2075  -18.3961
            13  N1b N    24.8448  -20.4961
            14  N1b N    19.9951  -20.4961
            15  X   Cl   22.4199  -16.2961
BOND        15
            1     1  10 2
            2     1  11 1
            3     1  13 1
            4     2  10 1
            5     2  12 2
            6     2  14 1
            7     3  11 2
            8     3  12 1
            9     3  15 1
            10    4   8 1
            11    5   8 1
            12    6   9 1
            13    7   9 1
            14    8  13 1
            15    9  14 1


entry: C14313
name: --- - 3',4',7-Trihydroxyisoflavone
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C    18.1891  -17.8390
            2   C8x C    19.4484  -17.0695
            3   C8x C    19.5184  -19.9378
            4   C8y C    23.0864  -19.0983
            5   C8x C    18.1891  -19.2383
            6   C8y C    20.7078  -17.7690
            7   C8y C    20.7078  -19.1682
            8   C8y C    21.8972  -19.8678
            9   C8x C    23.0864  -17.7690
            10  O5x O    21.9671  -21.1971
            11  O2x O    21.8271  -17.0695
            12  O1a O    16.9606  -17.1500
            13  C8y C    24.3316  -19.7757
            14  C8x C    24.3674  -21.2100
            15  C8x C    25.5969  -21.8796
            16  C8y C    26.7915  -21.1496
            17  C8y C    26.8257  -19.7153
            18  C8x C    25.5262  -19.0457
            19  O1a O    28.0139  -21.8546
            20  O1a O    28.0073  -19.0144
BOND        22
            1     1   2 2
            2     1   5 1
            3     2   6 1
            4     3   5 2
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     6   7 2
            9     6  11 1
            10    7   8 1
            11    8  10 2
            12    9  11 1
            13    1  12 1
            14    4  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   17  20 1


entry: C14314
name: --- - 4',6,7-Trihydroxyisoflavone
formula: C15H10O5
kcf:
ATOM        20
            1   C8y C    18.1826  -17.8327
            2   C8x C    19.4415  -17.0634
            3   C8x C    19.5115  -19.9307
            4   C8y C    23.0782  -19.0915
            5   C8y C    18.1826  -19.2315
            6   C8y C    20.7004  -17.7627
            7   C8y C    20.7004  -19.1614
            8   C8y C    21.8894  -19.8607
            9   C8x C    23.0782  -17.7627
            10  O5x O    21.9593  -21.1896
            11  O2x O    21.8193  -17.0634
            12  O1a O    16.9546  -17.1439
            13  O1a O    16.9875  -19.9531
            14  C8y C    24.3326  -19.7738
            15  C8x C    24.3680  -21.1400
            16  C8x C    25.5982  -21.8083
            17  C8y C    26.7921  -21.0771
            18  C8x C    26.8267  -19.7110
            19  C8x C    25.5265  -19.0426
            20  O1a O    28.0150  -21.7828
BOND        22
            1     1   2 2
            2     1   5 1
            3     2   6 1
            4     3   5 2
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     6   7 2
            9     6  11 1
            10    7   8 1
            11    8  10 2
            12    9  11 1
            13    1  12 1
            14    5  13 1
            15    4  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1


entry: C14315
name: --- - Anthracene
formula: C14H10
kcf:
ATOM        14
            1   C8x C    18.7773  -18.4037
            2   C8x C    18.7773  -19.8054
            3   C8x C    19.9942  -20.5062
            4   C8x C    19.9942  -17.7028
            5   C8y C    21.2038  -18.4037
            6   C8y C    21.1979  -19.8054
            7   C8x C    22.4088  -20.5114
            8   C8x C    22.4209  -17.7081
            9   C8y C    23.6318  -18.4140
            10  C8y C    23.6890  -19.8122
            11  C8x C    24.8235  -20.5220
            12  C8x C    26.0405  -19.8341
            13  C8x C    26.0532  -18.4359
            14  C8x C    24.8488  -17.7261
BOND        16
            1     9   8 2
            2     8   5 1
            3     5   4 2
            4     4   1 1
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   6 1
            15    6   7 1
            16    7  10 2


entry: C14316
name: --- - SB 218655
formula: C17H16FN5
comment: Target: p38 MAP kinase
kcf:
ATOM        23
            1   C8y C    22.3106  -14.7574
            2   C8y C    22.3106  -16.1560
            3   N4y N    23.6393  -16.5756
            4   C8x C    24.4785  -15.4567
            5   N5x N    23.6393  -14.3379
            6   C1b C    24.0589  -17.9043
            7   C1y C    25.4575  -18.1840
            8   C1x C    26.7862  -17.8344
            9   C1x C    26.4365  -19.1630
            10  C8y C    21.1918  -13.9183
            11  C8y C    21.1918  -16.9952
            12  C8y C    18.7442  -12.5197
            13  C8x C    18.7442  -13.9183
            14  C8x C    19.9330  -14.6176
            15  C8x C    21.1918  -12.5197
            16  C8x C    19.9330  -11.8204
            17  C8x C    18.7442  -16.9952
            18  N5x N    18.7442  -18.3938
            19  C8y C    19.9330  -19.0931
            20  N5x N    21.1918  -18.3938
            21  C8x C    19.9330  -16.2959
            22  X   F    17.5301  -11.8253
            23  N1a N    19.9330  -20.4917
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7   9 1
            11    1  10 1
            12    2  11 1
            13   12  13 2
            14   13  14 1
            15   14  10 2
            16   10  15 1
            17   15  16 2
            18   12  16 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  11 1
            23   11  21 2
            24   17  21 1
            25   12  22 1
            26   19  23 1


entry: C14317
name: --- - Benz[a]anthracene - 1,2-Benzanthracene
formula: C18H12
kcf:
ATOM        18
            1   C8x C    18.7802  -17.3566
            2   C8x C    18.7802  -18.7585
            3   C8x C    19.9973  -19.4594
            4   C8x C    19.9973  -16.6556
            5   C8y C    21.2071  -17.3566
            6   C8y C    21.2012  -18.7585
            7   C8x C    22.4123  -19.4646
            8   C8x C    22.4244  -16.6609
            9   C8y C    23.6355  -17.3669
            10  C8y C    23.6927  -18.7653
            11  C8x C    24.8274  -19.4752
            12  C8x C    26.0446  -18.7872
            13  C8y C    26.0573  -17.3888
            14  C8y C    24.8527  -16.6789
            15  C8x C    27.2759  -16.6997
            16  C8x C    27.2884  -15.2997
            17  C8x C    26.0839  -14.5898
            18  C8x C    24.8652  -15.2789
BOND        21
            1     9   8 2
            2     8   5 1
            3     5   4 2
            4     4   1 1
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   6 1
            15    6   7 1
            16    7  10 2
            17   13  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   14  18 1


entry: C14318
name: --- - Benzo[ghi]perylene - 1,12-Benzoperylene
formula: C22H12
kcf:
ATOM        22
            1   C8x C    27.0200  -17.0800
            2   C8x C    27.0200  -18.4800
            3   C8y C    25.8300  -19.1800
            4   C8y C    24.5700  -18.4800
            5   C8y C    24.5700  -17.0800
            6   C8y C    25.8300  -16.3800
            7   C8x C    25.8300  -20.5800
            8   C8x C    24.5700  -21.2800
            9   C8x C    23.3800  -20.5800
            10  C8y C    23.3800  -19.1800
            11  C8y C    22.1900  -18.4800
            12  C8y C    22.1900  -17.0800
            13  C8y C    23.3800  -16.3800
            14  C8y C    23.3800  -14.9800
            15  C8x C    24.5700  -14.2800
            16  C8x C    25.8300  -14.9800
            17  C8y C    20.9300  -16.3800
            18  C8x C    20.9300  -14.9800
            19  C8x C    22.1900  -14.2800
            20  C8x C    20.9300  -19.1800
            21  C8x C    19.7400  -18.4800
            22  C8x C    19.7400  -17.0800
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15    5  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 2
            19   16   6 1
            20   12  17 1
            21   17  18 2
            22   18  19 1
            23   14  19 2
            24   11  20 2
            25   20  21 1
            26   21  22 2
            27   17  22 1


entry: C14319
name: --- - SR 141716
formula: C22H21Cl3N4O
comment: Target: CB1 antagonist
kcf:
ATOM        30
            1   N4y N    23.9656  -18.2516
            2   C8y C    23.9656  -19.6487
            3   C8y C    25.2928  -20.0679
            4   C8y C    26.1311  -18.9502
            5   N5x N    25.2928  -17.8324
            6   C8y C    22.8479  -20.4870
            7   C8y C    22.8479  -17.4133
            8   C8y C    20.4029  -16.0161
            9   C8x C    20.4029  -17.4133
            10  C8x C    21.5905  -18.1119
            11  C8y C    22.8479  -16.0161
            12  C8x C    21.5905  -15.3176
            13  C8x C    20.4029  -20.4870
            14  C8y C    20.4029  -21.8841
            15  C8x C    21.5905  -22.5827
            16  C8x C    22.8479  -21.8841
            17  C8x C    21.5905  -19.7884
            18  X   Cl   24.0519  -15.3077
            19  X   Cl   19.1900  -15.3225
            20  X   Cl   19.1900  -22.5778
            21  C1a C    25.7200  -21.3980
            22  C5a C    27.5282  -18.9502
            23  O5a O    28.2268  -20.1600
            24  N1b N    28.2268  -17.7402
            25  N1y N    29.6385  -17.7403
            26  C1x C    30.3335  -18.9442
            27  C1x C    31.7349  -18.9442
            28  C1x C    32.4356  -17.7306
            29  C1x C    31.7407  -16.5268
            30  C1x C    30.3393  -16.5267
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     1   7 1
            8     8   9 2
            9     9  10 1
            10   10   7 2
            11    7  11 1
            12   11  12 2
            13    8  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16   6 1
            18    6  17 2
            19   13  17 1
            20   11  18 1
            21    8  19 1
            22   14  20 1
            23    3  21 1
            24    4  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1


entry: C14320
name: --- - Benzo[b]fluoranthene - 3,4-Benzfluoranthene
formula: C20H12
kcf:
ATOM        20
            1   C8x C    12.8800  -18.9000
            2   C8x C    12.8800  -20.3000
            3   C8x C    14.0924  -21.0000
            4   C8y C    15.3049  -20.3000
            5   C8y C    15.3049  -18.9000
            6   C8x C    14.0924  -18.2000
            7   C8x C    16.5173  -21.0000
            8   C8y C    17.7297  -20.3000
            9   C8y C    17.7297  -18.9000
            10  C8y C    16.5173  -18.2000
            11  C8y C    18.9422  -18.2000
            12  C8x C    18.9422  -16.8000
            13  C8x C    17.7297  -16.1000
            14  C8x C    16.5173  -16.8000
            15  C8y C    20.1546  -20.3000
            16  C8y C    20.1546  -18.9000
            17  C8x C    21.3670  -21.0000
            18  C8x C    22.5794  -20.3000
            19  C8x C    22.5794  -18.9000
            20  C8x C    21.3670  -18.2000
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    8  15 1
            18   15  16 2
            19   16  11 1
            20   15  17 1
            21   17  18 2
            22   18  19 1
            23   19  20 2
            24   16  20 1


entry: C14321
name: --- - Benzo[k]fluoranthene - 11,12-Benzofluoranthene
formula: C20H12
kcf:
ATOM        20
            1   C8x C    17.7136  -18.3982
            2   C8x C    17.7136  -19.7567
            3   C8x C    18.8901  -20.4360
            4   C8y C    20.0667  -19.7567
            5   C8y C    20.0667  -18.3982
            6   C8x C    18.8901  -17.7189
            7   C8x C    21.2432  -20.4360
            8   C8y C    22.4197  -19.7567
            9   C8y C    22.4197  -18.3982
            10  C8x C    21.2432  -17.7189
            11  C8y C    24.7728  -19.7567
            12  C8y C    24.7728  -18.3982
            13  C8y C    23.5963  -17.7189
            14  C8y C    25.9493  -17.7189
            15  C8x C    25.9493  -16.3603
            16  C8x C    24.7728  -15.6810
            17  C8x C    23.5963  -16.3603
            18  C8x C    25.9493  -20.4360
            19  C8x C    27.1260  -19.7567
            20  C8x C    27.1260  -18.3982
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   13  17 2
            21   11  18 1
            22   18  19 2
            23   19  20 1
            24   14  20 2


entry: C14322
name: --- - Chlorpyrifos - Chlorpyriphos
formula: C9H11Cl3NO3PS
kcf:
ATOM        18
            1   O2b O    10.0911  -10.0027
            2   C1b C    12.5096   -8.6227
            3   C1a C    11.3051   -7.9147
            4   P1a P    11.2883  -10.7036
            5   O2b O    11.2839  -12.0981
            6   C1b C    12.4904  -12.8027
            7   C1a C    13.7012  -12.1057
            8   O2b O    12.4993  -10.0138
            9   S0  S    10.0697  -11.3996
            10  C8y C     8.8630  -10.7019
            11  C8y C     7.6785  -10.0084
            12  C8x C     6.4618  -10.7009
            13  C8y C     6.4532  -12.1009
            14  C8y C     7.6377  -12.7945
            15  N5x N     8.9244  -12.1019
            16  X   Cl    7.6123  -14.2099
            17  X   Cl    5.2226  -12.8014
            18  X   Cl    7.6871   -8.6101
BOND        18
            1     1   4 1
            2     8   2 1
            3     2   3 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   4 1
            8     4   9 2
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   14  16 1
            17   13  17 1
            18   11  18 1


entry: C14323
name: --- - Butylate - Sutan - S-Ethyl N,N-diisobutylthiocarbamate
formula: C11H23NOS
kcf:
ATOM        14
            1   C1a C     8.1246   -9.9133
            2   C1c C     9.3382  -10.6120
            3   C1b C    10.5521   -9.9133
            4   N1c N    11.7659  -10.6120
            5   C5a C    12.9726   -9.9133
            6   S2a S    14.1862  -10.6120
            7   C1b C    15.4000   -9.9133
            8   C1a C    16.6139  -10.6120
            9   O5a O    12.9726   -8.5092
            10  C1b C    11.7659  -12.0163
            11  C1a C     9.3388  -12.0397
            12  C1c C    12.9841  -12.7195
            13  C1a C    14.1620  -12.0392
            14  C1a C    12.9847  -14.1396
BOND        13
            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     1   2 1
            10    2  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1


entry: C14324
name: --- - Diazinon
formula: C12H21N2O3PS
kcf:
ATOM        19
            1   O2b O    23.0362  -16.9978
            2   C1b C    25.3835  -15.6185
            3   C1a C    24.2496  -14.9108
            4   P1a P    24.2328  -17.6984
            5   O2b O    24.2284  -19.0922
            6   C1b C    25.4343  -19.7964
            7   C1a C    26.6445  -19.0998
            8   O2b O    25.4432  -17.0089
            9   S0  S    23.0148  -18.3940
            10  C8y C    21.8087  -17.6967
            11  C8x C    20.6247  -17.0035
            12  C8y C    19.4086  -17.6957
            13  N5x N    19.4000  -19.0950
            14  C8y C    20.5840  -19.7882
            15  N5x N    21.8700  -19.0960
            16  C1a C    18.1931  -16.9838
            17  C1c C    20.5585  -21.2098
            18  C1a C    19.3502  -21.8791
            19  C1a C    21.7740  -21.9410
BOND        19
            1     1   4 1
            2     8   2 1
            3     2   3 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   4 1
            8     4   9 2
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   12  16 1
            17   14  17 1
            18   17  18 1
            19   17  19 1


entry: C14325
name: --- - Dibenz[a,h]anthracene - 1,2:5,6-Dibenzanthracene
formula: C22H14
kcf:
ATOM        22
            1   C8x C    18.7786  -17.3553
            2   C8y C    18.7786  -18.7571
            3   C8y C    19.9956  -19.4580
            4   C8x C    19.9956  -16.6543
            5   C8y C    21.2053  -17.3553
            6   C8y C    21.1994  -18.7571
            7   C8x C    22.4104  -19.4631
            8   C8x C    22.4225  -16.6596
            9   C8y C    23.6336  -17.3656
            10  C8y C    23.6908  -18.7639
            11  C8x C    24.8253  -19.4737
            12  C8x C    26.0425  -18.7858
            13  C8y C    26.0552  -17.3875
            14  C8y C    24.8506  -16.6776
            15  C8x C    27.2737  -16.6984
            16  C8x C    27.2862  -15.2985
            17  C8x C    26.0818  -14.5887
            18  C8x C    24.8631  -15.2777
            19  C8x C    17.5671  -19.4584
            20  C8x C    17.5686  -20.8582
            21  C8x C    18.7856  -21.5590
            22  C8x C    19.9972  -20.8578
BOND        26
            1     9   8 2
            2     8   5 1
            3     5   4 2
            4     4   1 1
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   6 1
            15    6   7 1
            16    7  10 2
            17   13  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   14  18 1
            22    2  19 1
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26    3  22 1


entry: C14326
name: --- - Dimethoate
formula: C5H12NO3PS2
kcf:
ATOM        12
            1   C5a C    22.4296  -18.4286
            2   C1b C    23.6364  -17.7279
            3   S2a S    24.8412  -18.4183
            4   P1a P    26.0530  -17.7208
            5   O2b O    26.0530  -16.3258
            6   C1a C    24.8412  -15.6283
            7   O2b O    27.2649  -18.4112
            8   C1a C    27.2649  -19.8062
            9   S0  S    27.2649  -17.0093
            10  N1b N    21.1851  -17.7143
            11  O5a O    22.4326  -19.8096
            12  C1a C    19.9950  -18.4055
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1
            7     7   8 1
            8     4   9 2
            9     1  10 1
            10    1  11 2
            11   10  12 1


entry: C14327
name: --- - Heptachlor epoxide
formula: C10H5Cl7O
kcf:
ATOM        18
            1   C1z C    21.9390  -17.8031
            2   C1y C    23.0923  -18.4689
            3   C2y C    20.7858  -18.4689
            4   C2y C    20.8070  -19.8007
            5   C1z C    21.9390  -19.1348
            6   C1y C    23.0977  -19.7912
            7   C1z C    21.2732  -16.6711
            8   C1y C    24.3570  -20.1947
            9   C1y C    25.1299  -19.1219
            10  C1y C    24.3482  -18.0552
            11  X   Cl   24.7491  -16.8034
            12  X   Cl   22.8713  -16.8009
            13  X   Cl   21.9390  -20.4666
            14  X   Cl   19.6433  -17.8214
            15  X   Cl   20.1552  -20.9620
            16  X   Cl   21.8892  -15.2436
            17  X   Cl   20.3409  -15.7389
            18  O2x O    25.6200  -20.4400
BOND        21
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     5   7 1
            8     2   6 1
            9     6   8 1
            10    8   9 1
            11    9  10 1
            12    2  10 1
            13   10  11 1
            14    1  12 1
            15    5  13 1
            16    3  14 1
            17    4  15 1
            18    7  16 1
            19    7  17 1
            20    8  18 1
            21    9  18 1


entry: C14328
name: --- - 1,2-Dichlorobenzene - o-Dichlorobenzene
formula: C6H4Cl2
kcf:
ATOM        8
            1   C8y C    21.5271  -16.6787
            2   C8y C    20.2987  -16.0072
            3   C8x C    19.1029  -16.7352
            4   C8x C    19.1356  -18.1349
            5   C8x C    20.3640  -18.8064
            6   C8x C    21.5598  -18.0783
            7   X   Cl   22.7229  -15.9507
            8   X   Cl   20.2661  -14.6076
BOND        8
            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     1   7 1
            8     2   8 1


entry: C14329
name: --- - 1,2-Dimethylnaphthalene
formula: C12H12
kcf:
ATOM        12
            1   C8x C    19.9602  -17.3699
            2   C8x C    19.9602  -18.7709
            3   C8x C    21.1735  -19.4714
            4   C8y C    22.3870  -18.7709
            5   C8y C    22.3870  -17.3699
            6   C8x C    21.1735  -16.6693
            7   C8x C    23.6004  -19.4714
            8   C8x C    24.8137  -18.7709
            9   C8y C    24.8137  -17.3699
            10  C8y C    23.6004  -16.6693
            11  C1a C    26.0123  -16.6778
            12  C1a C    23.6004  -15.2600
BOND        13
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   10  12 1


entry: C14330
name: --- - 2,6-Dimethylnaphthalene
formula: C12H12
kcf:
ATOM        12
            1   C8x C    19.3946  -18.0651
            2   C8y C    19.3946  -19.4657
            3   C8x C    20.6076  -20.1660
            4   C8y C    21.8208  -19.4657
            5   C8y C    21.8208  -18.0651
            6   C8x C    20.6076  -17.3647
            7   C8x C    23.0338  -20.1660
            8   C8x C    24.2468  -19.4657
            9   C8y C    24.2468  -18.0651
            10  C8x C    23.0338  -17.3647
            11  C1a C    25.4450  -17.3731
            12  C1a C    18.1812  -20.1663
BOND        13
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    2  12 1


entry: C14331
name: --- - 4-Chloro-m-cresol - 4-Chloro-3-methylphenol - Chlorocresol
formula: C7H7ClO
kcf:
ATOM        9
            1   C8x C    21.5988  -14.5080
            2   C8y C    20.3870  -13.8117
            3   C8x C    19.1780  -14.5131
            4   C8x C    19.1809  -15.9107
            5   C8y C    20.3928  -16.6069
            6   C8y C    21.6017  -15.9056
            7   C1a C    22.8133  -16.6018
            8   X   Cl   20.3959  -18.0262
            9   O1a O    20.3841  -12.4141
BOND        9
            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     6   7 1
            8     5   8 1
            9     2   9 1


entry: C14332
name: --- - Metribuzin
formula: C8H14N4OS
kcf:
ATOM        14
            1   C8y C    12.9487  -10.6559
            2   C8y C    12.9487  -12.0473
            3   N4y N    14.1628  -12.7466
            4   C8y C    15.3627  -12.0473
            5   N5x N    15.3627  -10.6559
            6   N5x N    14.1628   -9.9636
            7   O5x O    11.7449  -12.7473
            8   S2a S    16.5673  -12.7457
            9   C1d C    11.7449   -9.9631
            10  C1a C    11.7456   -8.5715
            11  C1a C    10.5405  -10.6545
            12  C1a C    10.4952   -9.1158
            13  N1a N    14.1663  -14.1398
            14  C1a C    17.8005  -12.0366
BOND        14
            1     1   2 1
            2     2   7 2
            3     2   3 1
            4     4   8 1
            5     3   4 1
            6     4   5 2
            7     1   9 1
            8     5   6 1
            9     9  10 1
            10    6   1 2
            11    9  11 1
            12    9  12 1
            13    3  13 1
            14    8  14 1


entry: C14333
name: --- - Pronamide - Propyzamide - 3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide
formula: C12H11Cl2NO
kcf:
ATOM        16
            1   C3a C    19.1931  -14.9418
            2   C3b C    20.3923  -15.6643
            3   C8x C    25.1887  -18.5546
            4   C8x C    23.9372  -20.6316
            5   C8x C    26.3617  -20.6769
            6   C8y C    23.9634  -19.2317
            7   C8y C    26.3878  -19.2771
            8   C8y C    25.1363  -21.3541
            9   C5a C    22.7643  -18.5092
            10  C1a C    22.3139  -15.1878
            11  C1a C    20.8688  -17.5860
            12  C1d C    21.5914  -16.3869
            13  N1b N    22.7205  -17.1095
            14  O5a O    21.5389  -19.1865
            15  X   Cl   27.6131  -18.6000
            16  X   Cl   25.1101  -22.7539
BOND        16
            1     1   2 3
            2     2  12 1
            3     3   6 2
            4     3   7 1
            5     4   6 1
            6     4   8 2
            7     5   7 2
            8     5   8 1
            9     6   9 1
            10    7  15 1
            11    8  16 1
            12    9  13 1
            13    9  14 2
            14   10  12 1
            15   11  12 1
            16   12  13 1


entry: C14334
name: --- - Propoxur - Aprocarb - 2-Isopropoxyphenyl N-methylcarbamate
formula: C11H15NO3
kcf:
ATOM        15
            1   C8y C    20.7240  -16.5328
            2   C8x C    20.7399  -19.3365
            3   C8x C    19.5280  -18.6460
            4   C8x C    19.5200  -17.2440
            5   O7a O    20.7169  -15.1304
            6   C7a C    19.5121  -14.4329
            7   N1b N    18.3002  -15.1304
            8   O7a O    19.5121  -13.0307
            9   C1a C    18.3002  -16.5328
            10  C8x C    21.8810  -18.6323
            11  C8y C    21.9365  -17.2348
            12  O2a O    23.1486  -16.5675
            13  C1c C    24.3723  -17.3072
            14  C1a C    25.5963  -16.6331
            15  C1a C    24.3443  -18.7599
BOND        15
            1     6   7 1
            2     7   9 1
            3     2   3 2
            4     3   4 1
            5     4   1 2
            6     5   1 1
            7     1  11 1
            8     5   6 1
            9    10  11 2
            10   10   2 1
            11    6   8 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1


entry: C14335
name: --- - Pyrene
formula: C16H10
kcf:
ATOM        16
            1   C8x C    11.1300  -17.2200
            2   C8x C    11.1300  -18.6200
            3   C8x C    12.3424  -19.3200
            4   C8y C    13.5549  -18.6200
            5   C8y C    13.5549  -17.2200
            6   C8y C    12.3424  -16.5200
            7   C8y C    14.7673  -16.5200
            8   C8y C    14.7673  -15.1200
            9   C8x C    13.5549  -14.4200
            10  C8x C    12.3424  -15.1200
            11  C8x C    14.7673  -19.3200
            12  C8x C    15.9797  -18.6200
            13  C8y C    15.9797  -17.2200
            14  C8x C    17.1922  -16.5200
            15  C8x C    17.1922  -15.1200
            16  C8x C    15.9797  -14.4200
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1


entry: C14336
name: --- - 1,2-Dibromo-3-chloropropane
formula: C3H5Br2Cl
kcf:
ATOM        6
            1   C1b C    15.9600  -12.1100
            2   C1c C    17.1724  -12.8100
            3   X   Br   14.7476  -12.8100
            4   C1b C    18.3679  -12.1196
            5   X   Cl   19.5553  -12.8051
            6   X   Br   17.1725  -14.2098
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     2   6 1


entry: C14337
name: --- - Bioallethrin - Allethrin
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C    24.4623  -21.7466
            2   C1y C    23.0592  -21.7583
            3   C1z C    23.7550  -20.5306
            4   C7a C    25.6724  -21.0451
            5   C2b C    21.8491  -21.0508
            6   C1a C    23.0475  -19.3147
            7   C1a C    24.4506  -19.3147
            8   O7a O    26.8767  -21.7466
            9   O7a O    25.6724  -19.6478
            10  C2c C    20.6390  -21.7524
            11  C1y C    28.0925  -21.0451
            12  C1a C    19.4349  -21.0508
            13  C1a C    20.6390  -23.1494
            14  C2y C    29.4896  -21.0451
            15  C1x C    27.6599  -19.7180
            16  C2y C    29.9282  -19.7180
            17  C1a C    30.3139  -22.1791
            18  C5x C    28.7941  -18.8938
            19  C1b C    31.1324  -19.0107
            20  O5x O    28.7941  -17.4907
            21  C2b C    32.3365  -19.7122
            22  C2a C    33.5466  -19.0107
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   11   8 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 2
            22    2   3 1
            23   16  18 1


entry: C14338
name: --- - Pentachloronitrobenzene - Quintozene - PCNB
formula: C6Cl5NO2
kcf:
ATOM        14
            1   C8y C    20.5800  -15.7500
            2   C8y C    20.5800  -14.3500
            3   C8y C    21.7700  -13.6500
            4   C8y C    23.0300  -14.3500
            5   C8y C    23.0300  -15.7500
            6   C8y C    21.7700  -16.4500
            7   N2b N    21.7700  -17.8500 #+
            8   X   Cl   24.2200  -16.4500
            9   X   Cl   24.2200  -13.6500
            10  X   Cl   21.7700  -12.2500
            11  X   Cl   19.3900  -13.6500
            12  X   Cl   19.3900  -16.4500
            13  O3a O    20.5800  -18.5500
            14  O0  O    22.9600  -18.5500 #-
BOND        14
            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     6   7 1
            8     5   8 1
            9     4   9 1
            10    3  10 1
            11    2  11 1
            12    1  12 1
            13    7  13 2
            14    7  14 1


entry: C14339
name: --- - 3,3'-Dimethylbisphenol A - 2,2-Bis(4-hydroxy-3-methylphenyl)propane
formula: C17H20O2
kcf:
ATOM        19
            1   C8x C    19.4137  -17.7175
            2   C8y C    19.4059  -19.1173
            3   C8y C    20.6171  -19.8242
            4   C8x C    21.8292  -19.1312
            5   C8y C    21.8371  -17.7314
            6   C8x C    20.6332  -17.0246
            7   O1a O    18.1899  -19.8109
            8   C1d C    23.0540  -17.0395
            9   C8y C    24.1918  -17.7471
            10  C1a C    21.8329  -16.3342
            11  C1a C    24.2580  -16.3273
            12  C8x C    24.2488  -19.1404
            13  C8x C    25.4563  -19.8482
            14  C8y C    26.6733  -19.1562
            15  C8y C    26.6823  -17.7563
            16  C8x C    25.4745  -17.0487
            17  O1a O    27.8890  -19.8685
            18  C1a C    27.8798  -17.0754
            19  C1a C    20.6813  -21.2095
BOND        20
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19   15  18 1
            20    3  19 1


entry: C14340
name: --- - 4-(2-Phenylethyl)phenol - 4-Phenethylphenol
formula: C14H14O
kcf:
ATOM        15
            1   C8x C    27.2771  -16.3066
            2   C8x C    26.0607  -15.6134
            3   C8x C    27.2851  -17.7065
            4   C8x C    24.8522  -16.3203
            5   C8x C    26.0767  -18.4134
            6   C8x C    20.0266  -20.5479
            7   C8x C    18.8022  -18.4548
            8   C8x C    21.2350  -19.8410
            9   C8x C    20.0106  -17.7479
            10  C1b C    23.6518  -18.4272
            11  C8y C    24.8602  -17.7203
            12  C8y C    18.8102  -19.8547
            13  C8y C    21.2270  -18.4410
            14  O1a O    17.6018  -20.5616
            15  C1b C    22.4354  -17.7341
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  11 2
            6     5  11 1
            7     6   8 2
            8     6  12 1
            9     7   9 1
            10    7  12 2
            11    8  13 1
            12    9  13 2
            13   10  11 1
            14   10  15 1
            15   12  14 1
            16   13  15 1


entry: C14341
name: --- - 4,4'-Dihydroxybibenzyl - 4,4'-(1,2-Ethanediyl)bisphenol
formula: C14H14O2
kcf:
ATOM        16
            1   C8y C    27.2771  -16.3066
            2   C8x C    26.0607  -15.6134
            3   C8x C    27.2851  -17.7065
            4   C8x C    24.8522  -16.3203
            5   C8x C    26.0767  -18.4134
            6   C8x C    20.0266  -20.5479
            7   C8x C    18.8022  -18.4548
            8   C8x C    21.2350  -19.8410
            9   C8x C    20.0106  -17.7479
            10  C1b C    23.6518  -18.4272
            11  C8y C    24.8602  -17.7203
            12  C8y C    18.8102  -19.8547
            13  C8y C    21.2270  -18.4410
            14  O1a O    17.6018  -20.5616
            15  C1b C    22.4354  -17.7341
            16  O1a O    28.5009  -15.5905
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  11 2
            6     5  11 1
            7     6   8 2
            8     6  12 1
            9     7   9 1
            10    7  12 2
            11    8  13 1
            12    9  13 2
            13   10  11 1
            14   10  15 1
            15   12  14 1
            16   13  15 1
            17    1  16 1


entry: C14342
name: --- - 3-Hydroxybiphenyl - 3-Phenylphenol
formula: C12H10O
kcf:
ATOM        13
            1   C8x C    18.7507  -19.8089
            2   C8x C    19.9617  -20.5114
            3   C8x C    18.7536  -18.4089
            4   C8x C    21.1755  -19.8140
            5   C8x C    19.9675  -17.7114
            6   C8x C    23.6034  -18.4191
            7   C8x C    22.3953  -16.3165
            8   C8x C    24.8173  -17.7216
            9   C8y C    23.6092  -15.6191
            10  C8y C    21.1785  -18.4140
            11  C8y C    22.3925  -17.7166
            12  C8x C    24.8202  -16.3217
            13  O1a O    23.6123  -14.2102
BOND        14
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   8 2
            8     6  11 1
            9     7   9 1
            10    7  11 2
            11    8  12 1
            12    9  12 2
            13   10  11 1
            14    9  13 1


entry: C14343
name: --- - Trifluralin - 2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline
formula: C13H16F3N3O4
kcf:
ATOM        23
            1   C8x C    21.1849  -19.4600
            2   C8x C    23.6097  -19.4600
            3   C8y C    22.3973  -20.1600
            4   C8y C    22.3973  -17.3600
            5   C8y C    21.1849  -18.0600
            6   C8y C    23.6097  -18.0600
            7   C1a C    24.8221  -13.1600
            8   C1a C    19.9724  -13.1600
            9   C1b C    23.6097  -13.8600
            10  C1b C    21.1849  -13.8600
            11  C1b C    23.6097  -15.2600
            12  C1b C    21.1849  -15.2600
            13  C1d C    22.3973  -21.5600
            14  N1c N    22.3973  -15.9600
            15  N2b N    19.9724  -17.3600 #+
            16  N2b N    24.8221  -17.3600 #+
            17  O0  O    18.7600  -18.0600 #-
            18  O0  O    26.0347  -18.0600 #-
            19  O3a O    19.9724  -15.9600
            20  O3a O    24.8221  -15.9600
            21  X   F    22.3973  -22.9600
            22  X   F    20.9973  -21.5600
            23  X   F    23.7973  -21.5600
BOND        23
            1     1   3 2
            2     1   5 1
            3     2   3 1
            4     2   6 2
            5     3  13 1
            6     4   5 2
            7     4   6 1
            8     4  14 1
            9     5  15 1
            10    6  16 1
            11    7   9 1
            12    8  10 1
            13    9  11 1
            14   10  12 1
            15   11  14 1
            16   12  14 1
            17   13  21 1
            18   13  22 1
            19   13  23 1
            20   15  17 1
            21   15  19 2
            22   16  18 1
            23   16  20 2


entry: C14344
name: --- - 4',6-Dihydroxyflavone
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C    27.2413  -15.6157
            2   C8x C    27.2413  -16.9463
            3   C8x C    25.9808  -14.9155
            4   C8x C    26.0508  -17.7166
            5   C8x C    24.7903  -15.6157
            6   C8x C    18.7677  -17.8567
            7   C8x C    20.0282  -17.0864
            8   C8x C    20.0983  -19.9575
            9   C8x C    23.6698  -19.1172
            10  C8y C    24.7903  -17.0864
            11  C8y C    18.7677  -19.2573
            12  C8y C    21.2888  -17.7866
            13  C8y C    21.2888  -19.1872
            14  C8y C    22.4794  -19.8875
            15  C8y C    23.6698  -17.7866
            16  O1a O    17.6473  -20.0276
            17  O5x O    22.5494  -21.2181
            18  O2x O    22.4093  -17.0864
            19  O1a O    28.4419  -14.9091
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   7 2
            8     6  11 1
            9     7  12 1
            10    8  11 2
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   10  15 1
            15   11  16 1
            16   12  13 2
            17   12  18 1
            18   13  14 1
            19   14  17 2
            20   15  18 1
            21    1  19 1


entry: C14345
name: --- - Bisphenol A dimethacrylate - 2,2-Di(4-methacryloxyphenyl)propane
formula: C23H24O4
kcf:
ATOM        27
            1   C8x C    18.8129  -18.4460
            2   C8y C    18.8050  -19.8480
            3   C8x C    20.0181  -20.5560
            4   C8x C    21.2321  -19.8619
            5   C8y C    21.2400  -18.4599
            6   C8x C    20.0342  -17.7520
            7   O7a O    17.5871  -20.5427
            8   C1d C    22.4587  -17.7669
            9   C8y C    23.6684  -18.4757
            10  C1a C    21.2358  -17.0605
            11  C1a C    23.6646  -17.0536
            12  C8x C    23.6554  -19.8711
            13  C8x C    24.8648  -20.5800
            14  C8y C    26.0837  -19.8869
            15  C8x C    26.0927  -18.4849
            16  C8x C    24.8830  -17.7761
            17  O7a O    27.2931  -20.5958
            18  C7a C    16.3512  -19.8211
            19  C2c C    15.1619  -20.5001
            20  O7a O    16.3579  -18.4102
            21  C1a C    13.9782  -19.8089
            22  C2a C    15.2249  -21.9096
            23  C7a C    28.5221  -19.8970
            24  C2c C    29.6986  -20.5867
            25  O7a O    28.4618  -18.4806
            26  C1a C    30.9043  -19.9010
            27  C2a C    29.6893  -21.9800
BOND        28
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19    7  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   19  22 2
            24   17  23 1
            25   23  24 1
            26   23  25 2
            27   24  26 1
            28   24  27 2


entry: C14346
name: --- - Bisphenol A bis(chloroformate) - 2,2-Bis[p-(chloroformyloxy)phenyl]propane
formula: C17H14Cl2O4
kcf:
ATOM        23
            1   C8x C    18.8103  -16.9735
            2   C8y C    18.8024  -18.3753
            3   C8x C    20.0154  -19.0832
            4   C8x C    21.2292  -18.3892
            5   C8y C    21.2371  -16.9874
            6   C8x C    20.0315  -16.2796
            7   O7a O    17.5847  -19.0699
            8   C1d C    22.4557  -16.2945
            9   C8y C    23.6652  -17.0032
            10  C1a C    21.2329  -15.5882
            11  C1a C    23.6614  -15.5813
            12  C8x C    23.6522  -18.3984
            13  C8x C    24.8614  -19.1072
            14  C8y C    26.0802  -18.4142
            15  C8x C    26.0892  -17.0124
            16  C8x C    24.8796  -16.3037
            17  O7a O    27.2894  -19.1230
            18  C7a C    16.3490  -18.3484
            19  X   Cl   15.1598  -19.0273
            20  O7a O    16.3557  -16.9377
            21  C7a C    28.5182  -18.4243
            22  X   Cl   29.6946  -19.1139
            23  O7a O    28.4579  -17.0081
BOND        24
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19    7  18 1
            20   18  19 1
            21   18  20 2
            22   17  21 1
            23   21  22 1
            24   21  23 2


entry: C14347
formula: C19H24O4
name:
--- 
- Bisphenol A bis(2-hydroxyethyl)ether
- Bisphenol A ethoxylate
- 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane

kcf:
ATOM        23
            1   C8x C    18.8129  -18.4460
            2   C8y C    18.8050  -19.8480
            3   C8x C    20.0181  -20.5560
            4   C8x C    21.2321  -19.8619
            5   C8y C    21.2400  -18.4599
            6   C8x C    20.0342  -17.7520
            7   O2a O    17.5871  -20.5427
            8   C1d C    22.4587  -17.7669
            9   C8y C    23.6684  -18.4757
            10  C1a C    21.2358  -17.0605
            11  C1a C    23.6646  -17.0536
            12  C8x C    23.6554  -19.8711
            13  C8x C    24.8648  -20.5800
            14  C8y C    26.0837  -19.8869
            15  C8x C    26.0927  -18.4849
            16  C8x C    24.8830  -17.7761
            17  O2a O    27.2931  -20.5958
            18  C1b C    16.3512  -19.8211
            19  C1b C    15.1619  -20.5001
            20  O1a O    13.9782  -19.8089
            21  C1b C    28.5221  -19.8970
            22  C1b C    29.6986  -20.5867
            23  O1a O    30.9043  -19.9010
BOND        24
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19    7  18 1
            20   18  19 1
            21   19  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1


entry: C14348
name: --- - Bisphenol A diglycidyl ether - 2,2-Bis(4-glycidyloxyphenyl)propane
formula: C21H24O4
kcf:
ATOM        25
            1   C8x C    18.8300  -18.4800
            2   C8y C    18.8300  -19.8800
            3   C8x C    20.0200  -20.5800
            4   C8x C    21.2100  -19.8800
            5   C8y C    21.2100  -18.4800
            6   C8x C    20.0200  -17.7800
            7   O2a O    17.5700  -20.5100
            8   C1d C    22.4700  -17.7800
            9   C8y C    23.6600  -18.4800
            10  C1a C    21.2100  -17.0800
            11  C1a C    23.6600  -17.0800
            12  C8x C    23.6600  -19.8800
            13  C8x C    24.8500  -20.5800
            14  C8y C    26.1100  -19.8800
            15  C8x C    26.1100  -18.4800
            16  C8x C    24.8500  -17.7800
            17  O2a O    27.3000  -20.5800
            18  C1b C    16.3800  -19.8100
            19  C1b C    28.4900  -19.8800
            20  C1y C    15.1619  -20.5001
            21  C1y C    29.7081  -20.5701
            22  C1x C    13.7900  -20.5100
            23  O2x O    14.5600  -21.9100
            24  O2x O    30.3800  -22.0500
            25  C1x C    31.0800  -20.5800
BOND        28
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19    7  18 1
            20   17  19 1
            21   18  20 1
            22   19  21 1
            23   20  22 1
            24   20  23 1
            25   23  22 1
            26   21  24 1
            27   21  25 1
            28   25  24 1


entry: C14349
name: --- - 1,1-Bis(4-hydroxyphenyl)ethane - Bisphenol E
formula: C14H14O2
kcf:
ATOM        16
            1   C8x C    18.8129  -18.4460
            2   C8y C    18.8050  -19.8480
            3   C8x C    20.0181  -20.5560
            4   C8x C    21.2321  -19.8619
            5   C8y C    21.2400  -18.4599
            6   C8x C    20.0342  -17.7520
            7   O1a O    17.5871  -20.5427
            8   C1c C    22.4587  -17.7669
            9   C8y C    23.6684  -18.4757
            10  C8x C    23.6554  -19.8711
            11  C8x C    24.8648  -20.5800
            12  C8y C    26.0837  -19.8869
            13  C8x C    26.0927  -18.4849
            14  C8x C    24.8830  -17.7761
            15  O1a O    27.2931  -20.5958
            16  C1a C    22.4678  -16.3800
BOND        17
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   2 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14   9 1
            15    5   8 1
            16   12  15 1
            17    8  16 1


entry: C14350
name: --- - 2,2-Bis(4-hydroxyphenyl)hexafluoropropane - Bisphenol AF
formula: C15H10F6O2
kcf:
ATOM        23
            1   C8x C    18.8049  -18.0181
            2   C8y C    18.7970  -19.4195
            3   C8x C    20.0096  -20.1272
            4   C8x C    21.2230  -19.4334
            5   C8y C    21.2309  -18.0320
            6   C8x C    20.0257  -17.3244
            7   O1a O    17.5796  -20.1139
            8   C1d C    22.4491  -17.3393
            9   C8y C    23.6583  -18.0478
            10  C8x C    23.6453  -19.4426
            11  C8x C    24.8542  -20.1512
            12  C8y C    26.1426  -19.4584
            13  C8x C    26.0816  -18.0570
            14  C8x C    24.8724  -17.3485
            15  O1a O    27.2815  -20.1670
            16  C1d C    21.2800  -16.6600
            17  C1d C    23.6600  -16.6600
            18  X   F    20.3000  -15.6800
            19  X   F    21.2800  -15.2600
            20  X   F    19.8800  -16.6600
            21  X   F    23.6600  -15.2600
            22  X   F    24.6400  -15.6800
            23  X   F    24.9900  -16.6600
BOND        24
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   2 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14   9 1
            15    5   8 1
            16   12  15 1
            17    8  16 1
            18    8  17 1
            19   16  18 1
            20   16  19 1
            21   16  20 1
            22   17  21 1
            23   17  22 1
            24   17  23 1


entry: C14351
name: --- - 4-Butoxyphenol
formula: C10H14O2
kcf:
ATOM        12
            1   C8y C    11.2231  -16.0796
            2   C8x C    11.2231  -17.4815
            3   C8x C    10.0004  -15.3817
            4   O2a O    12.4267  -15.3754
            5   C8x C    10.0004  -18.1984
            6   C8x C     8.7968  -16.0796
            7   C1b C    13.6365  -16.0731
            8   C8y C     8.7968  -17.4815
            9   C1b C    14.8401  -15.3689
            10  O1a O     7.5869  -18.1730
            11  C1b C    16.0698  -16.0691
            12  C1a C    17.2863  -15.3566
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    6   8 1
            11    9  11 1
            12   11  12 1


entry: C14352
name: --- - 6-Bromo-2-naphthol
formula: C10H7BrO
kcf:
ATOM        12
            1   C8x C    18.4800  -16.1700
            2   C8y C    18.4800  -17.5700
            3   C8x C    19.6924  -18.2700
            4   C8y C    20.9049  -17.5700
            5   C8y C    20.9049  -16.1700
            6   C8x C    19.6924  -15.4700
            7   C8x C    22.1173  -18.2700
            8   C8x C    23.3297  -17.5700
            9   C8y C    23.3297  -16.1700
            10  C8x C    22.1173  -15.4700
            11  O1a O    24.5273  -15.4785
            12  X   Br   17.2676  -18.2700
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    2  12 1


entry: C14353
name: --- - 2-Chlorobiphenyl - 2-Monochlorobiphenyl
formula: C12H9Cl
kcf:
ATOM        13
            1   C8x C    13.7900  -16.2400
            2   C8x C    13.7900  -17.6400
            3   C8x C    15.0024  -18.3400
            4   C8x C    16.2149  -17.6400
            5   C8y C    16.2149  -16.2400
            6   C8x C    15.0024  -15.5400
            7   C8y C    17.4460  -15.5290
            8   C8x C    18.6512  -16.2247
            9   C8x C    19.8635  -15.5246
            10  C8x C    19.8635  -14.1246
            11  C8x C    18.6583  -13.4289
            12  C8y C    17.4459  -14.1290
            13  X   Cl   16.2264  -13.4249
BOND        14
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1


entry: C14354
name: --- - 2,5-Dichlorobiphenyl
formula: C12H8Cl2
kcf:
ATOM        14
            1   C8x C    15.7500  -10.9900
            2   C8x C    15.7500  -12.3900
            3   C8x C    16.9624  -13.0900
            4   C8x C    18.1749  -12.3900
            5   C8y C    18.1749  -10.9900
            6   C8x C    16.9624  -10.2900
            7   C8y C    19.4060  -10.2790
            8   C8x C    20.6112  -10.9747
            9   C8y C    21.8235  -10.2746
            10  C8x C    21.8235   -8.8746
            11  C8x C    20.6183   -8.1789
            12  C8y C    19.4059   -8.8790
            13  X   Cl   18.1864   -8.1749
            14  X   Cl   23.0551  -10.9854
BOND        15
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1


entry: C14355
name: --- - 2,6-Dichlorobiphenyl
formula: C12H8Cl2
kcf:
ATOM        14
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8x C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8x C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   23.5870  -19.8100
BOND        15
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    8  14 1


entry: C14356
name: --- - 3,5-Dichlorobiphenyl
formula: C12H8Cl2
kcf:
ATOM        14
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8x C    22.3836  -16.2842
            13  X   Cl   26.0267  -18.3871
            14  X   Cl   23.5938  -14.2100
BOND        15
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   11  14 1


entry: C14357
name: --- - 2,3,4-Trichlorobiphenyl
formula: C12H7Cl3
kcf:
ATOM        15
            1   C8x C    18.7611  -19.1185
            2   C8x C    18.7611  -20.5182
            3   C8x C    19.9733  -21.2181
            4   C8x C    21.1855  -20.5182
            5   C8y C    21.1855  -19.1185
            6   C8x C    19.9733  -18.4187
            7   C8y C    22.4163  -18.4077
            8   C8x C    23.6213  -19.1032
            9   C8x C    24.8333  -18.4033
            10  C8y C    24.8333  -17.0035
            11  C8y C    23.6284  -16.3080
            12  C8y C    22.4162  -17.0079
            13  X   Cl   23.6282  -14.9307
            14  X   Cl   21.1925  -16.3014
            15  X   Cl   26.0553  -16.2978
BOND        16
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   12  14 1
            16   10  15 1


entry: C14358
name: --- - 2,3',5-Trichlorobiphenyl
formula: C12H7Cl3
kcf:
ATOM        15
            1   C8x C    18.7590  -19.1164
            2   C8x C    18.7590  -20.5159
            3   C8y C    19.9711  -21.2158
            4   C8x C    21.1832  -20.5159
            5   C8y C    21.1832  -19.1164
            6   C8x C    19.9711  -18.4167
            7   C8y C    22.4138  -18.4057
            8   C8x C    23.6187  -19.1011
            9   C8y C    24.8306  -18.4013
            10  C8x C    24.8306  -17.0016
            11  C8x C    23.6258  -16.3062
            12  C8y C    22.4137  -17.0060
            13  X   Cl   21.1902  -16.2996
            14  X   Cl   26.0614  -19.1118
            15  X   Cl   19.9710  -22.6098
BOND        16
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16    3  15 1


entry: C14359
name: --- - 2,3,6-Trichlorobiphenyl
formula: C12H7Cl3
kcf:
ATOM        15
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8x C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   23.5938  -14.2100
            15  X   Cl   23.5870  -19.8100
BOND        16
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   11  14 1
            16    8  15 1


entry: C14360
name: --- - 2,2',4,5-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8y C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8x C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   25.9837  -15.5951
            16  X   Cl   22.3648  -20.4881
BOND        17
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   10  15 1
            17    4  16 1


entry: C14361
name: --- - 2,3,4,4'-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    18.7338  -18.3917
            2   C8y C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8x C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   23.5938  -14.2100
            15  X   Cl   25.9837  -15.5951
            16  X   Cl   17.5325  -20.4833
BOND        17
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   11  14 1
            16   10  15 1
            17    2  16 1


entry: C14362
name: --- - 2,3,4,5-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
            16  X   Cl   25.9837  -15.5951
BOND        17
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1
            17   10  16 1


entry: C14363
name: --- - 2,3,5,6-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
            16  X   Cl   23.5870  -19.8100
BOND        17
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1
            17    8  16 1


entry: C14364
name: --- - 2,4,4',6-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    18.7338  -18.3917
            2   C8y C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8x C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8x C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   25.9837  -15.5951
            15  X   Cl   23.5870  -19.8100
            16  X   Cl   17.5325  -20.4833
BOND        17
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   10  14 1
            16    8  15 1
            17    2  16 1


entry: C14365
name: --- - 2,3,3',4,5-Pentachlorobiphenyl
formula: C12H5Cl5
kcf:
ATOM        17
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8y C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
            16  X   Cl   25.9837  -15.5951
            17  X   Cl   19.9441  -21.9100
BOND        18
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1
            17   10  16 1
            18    3  17 1


entry: C14366
name: --- - 2,3,4,5,6-Pentachlorobiphenyl
formula: C12H5Cl5
kcf:
ATOM        17
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
            16  X   Cl   25.9837  -15.5951
            17  X   Cl   23.5870  -19.8100
BOND        18
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1
            17   10  16 1
            18    8  17 1


entry: C14367
name: --- - 2,2',3,3',5,5'-Hexachlorobiphenyl
formula: C12H4Cl6
kcf:
ATOM        18
            1   C8y C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8y C    19.9442  -20.4882
            4   C8y C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
            16  X   Cl   22.3648  -20.4881
            17  X   Cl   19.9441  -21.9100
            18  X   Cl   17.5489  -17.7077
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1
            17    4  16 1
            18    3  17 1
            19    1  18 1


entry: C14368
name: --- - Decachlorobiphenyl
formula: C12Cl10
kcf:
ATOM        22
            1   C8y C    18.7338  -18.3917
            2   C8y C    18.7338  -19.7894
            3   C8y C    19.9442  -20.4882
            4   C8y C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8y C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8y C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
            16  X   Cl   25.9837  -15.5951
            17  X   Cl   23.5870  -19.8100
            18  X   Cl   22.3648  -20.4881
            19  X   Cl   19.9441  -21.9100
            20  X   Cl   17.5325  -20.4833
            21  X   Cl   17.5489  -17.7077
            22  X   Cl   19.9442  -16.3100
BOND        23
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1
            17   10  16 1
            18    8  17 1
            19    4  18 1
            20    3  19 1
            21    2  20 1
            22    1  21 1
            23    6  22 1


entry: C14369
name: --- - 2,2',3,3',6,6'-Hexachlorobiphenyl
formula: C12H4Cl6
kcf:
ATOM        18
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8y C    19.9442  -20.4882
            4   C8y C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8y C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8y C    23.5869  -18.3764
            9   C8x C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   21.1661  -15.5813
            14  X   Cl   23.5938  -14.2100
            15  X   Cl   23.5870  -19.8100
            16  X   Cl   22.3648  -20.4881
            17  X   Cl   19.9441  -21.9100
            18  X   Cl   19.9442  -16.3100
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   11  14 1
            16    8  15 1
            17    4  16 1
            18    3  17 1
            19    6  18 1


entry: C14370
formula: C12H8Cl2O
name:
--- 
- 2-Hydroxy-3,5-dichlorobiphenyl
- 3,5-Dichloro-2-hydroxybiphenyl
- 2,4-Dichloro-6-phenylphenol

kcf:
ATOM        15
            1   C8x C    18.7338  -18.3917
            2   C8x C    18.7338  -19.7894
            3   C8x C    19.9442  -20.4882
            4   C8x C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8y C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  O1a O    21.1661  -15.5813
            14  X   Cl   26.0267  -18.3871
            15  X   Cl   23.5938  -14.2100
BOND        16
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   11  15 1


entry: C14371
name: --- - 4-Hydroxy-3,5-dichlorobiphenyl - 3,5-Dichloro-4-hydroxybiphenyl
formula: C12H8Cl2O
kcf:
ATOM        15
            1   C8x C    18.7545  -19.1120
            2   C8x C    18.7545  -20.5113
            3   C8x C    19.9662  -21.2108
            4   C8x C    21.1781  -20.5113
            5   C8y C    21.1781  -19.1120
            6   C8x C    19.9662  -18.4125
            7   C8y C    22.4084  -18.4014
            8   C8x C    23.6130  -19.0967
            9   C8y C    24.8246  -18.3970
            10  C8y C    24.8246  -16.9978
            11  C8y C    23.6201  -16.3025
            12  C8x C    22.4083  -17.0022
            13  X   Cl   26.0555  -19.1074
            14  X   Cl   23.6199  -14.9257
            15  O1a O    26.0505  -16.2897
BOND        16
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   11  14 1
            16   10  15 1


entry: C14372
name: --- - 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl - 2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8y C    18.7338  -18.3917
            2   C8y C    18.7338  -19.7894
            3   C8y C    19.9442  -20.4882
            4   C8y C    21.1547  -19.7894
            5   C8y C    21.1547  -18.3917
            6   C8x C    19.9442  -17.6929
            7   C8y C    22.3837  -17.6819
            8   C8x C    23.5869  -18.3764
            9   C8y C    24.7972  -17.6775
            10  C8x C    24.7972  -16.2798
            11  C8x C    23.5940  -15.5853
            12  C8y C    22.3836  -16.2842
            13  X   Cl   22.3648  -20.4881
            14  X   Cl   19.9441  -21.9100
            15  X   Cl   17.5325  -20.4833
            16  X   Cl   17.5489  -17.7077
            17  X   Cl   26.0104  -18.3779
            18  O1a O    21.1945  -15.5981
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    3  14 1
            16    2  15 1
            17    1  16 1
            18    9  17 1
            19   12  18 1


entry: C14373
name: --- - 4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl - 2,2',3',4',5'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8y C    19.3483  -17.7452
            2   C8y C    19.3483  -19.1470
            3   C8y C    20.5622  -19.8478
            4   C8y C    21.7762  -19.1470
            5   C8y C    21.7762  -17.7452
            6   C8x C    20.5622  -17.0444
            7   C8y C    23.0088  -17.0333
            8   C8x C    24.2155  -17.7299
            9   C8x C    25.4293  -17.0289
            10  C8y C    25.4293  -15.6272
            11  C8x C    24.2226  -14.9306
            12  C8y C    23.0087  -15.6316
            13  X   Cl   22.9899  -19.8477
            14  X   Cl   20.5621  -21.2737
            15  X   Cl   18.1435  -19.8429
            16  X   Cl   18.1599  -17.0592
            17  X   Cl   21.8162  -14.9435
            18  O1a O    26.6344  -14.9312
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    3  14 1
            16    2  15 1
            17    1  16 1
            18   12  17 1
            19   10  18 1


entry: C14374
name: --- - 4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl - 2,2',3',4',6'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8x C    19.3580  -17.7541
            2   C8y C    19.3580  -19.1566
            3   C8y C    20.5725  -19.8577
            4   C8y C    21.7871  -19.1566
            5   C8y C    21.7871  -17.7541
            6   C8y C    20.5725  -17.0529
            7   C8y C    23.0203  -17.0418
            8   C8x C    24.2276  -17.7388
            9   C8x C    25.4420  -17.0374
            10  C8y C    25.4420  -15.6350
            11  C8x C    24.2347  -14.9381
            12  C8y C    23.0202  -15.6394
            13  X   Cl   23.0014  -19.8576
            14  X   Cl   20.5724  -21.2844
            15  X   Cl   18.1526  -19.8528
            16  X   Cl   21.8271  -14.9510
            17  O1a O    26.6477  -14.9387
            18  X   Cl   20.5726  -15.6800
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    3  14 1
            16    2  15 1
            17   12  16 1
            18   10  17 1
            19    6  18 1


entry: C14375
name: --- - 4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl - 2,2',3',5',6'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8y C    19.3900  -17.7800
            2   C8x C    19.3900  -19.1800
            3   C8y C    20.5800  -19.8800
            4   C8y C    21.7700  -19.1800
            5   C8y C    21.7700  -17.7800
            6   C8y C    20.5800  -17.0800
            7   C8y C    23.0300  -17.0100
            8   C8x C    24.2200  -17.7100
            9   C8x C    25.4100  -17.0100
            10  C8y C    25.4100  -15.6100
            11  C8x C    24.2200  -14.9100
            12  C8y C    23.0300  -15.6100
            13  X   Cl   23.0300  -19.8800
            14  X   Cl   20.5800  -21.2800
            15  X   Cl   21.8400  -14.9800
            16  O1a O    26.6700  -14.9100
            17  X   Cl   20.5800  -15.6800
            18  X   Cl   18.2000  -17.0800
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    3  14 1
            16   12  15 1
            17   10  16 1
            18    6  17 1
            19    1  18 1


entry: C14376
name: --- - 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl - 2,2',4',6'-Tetrachloro-4-biphenylol
formula: C12H6Cl4O
kcf:
ATOM        17
            1   C8x C    18.7545  -19.1120
            2   C8y C    18.7545  -20.5113
            3   C8x C    19.9662  -21.2108
            4   C8y C    21.1781  -20.5113
            5   C8y C    21.1781  -19.1120
            6   C8y C    19.9662  -18.4125
            7   C8y C    22.4084  -18.4014
            8   C8x C    23.6130  -19.0967
            9   C8x C    24.8246  -18.3970
            10  C8y C    24.8246  -16.9978
            11  C8x C    23.6201  -16.3025
            12  C8y C    22.4083  -17.0022
            13  X   Cl   21.1895  -16.2985
            14  X   Cl   22.4136  -21.2250
            15  X   Cl   17.5467  -21.2086
            16  X   Cl   19.9662  -17.0101
            17  O1a O    26.0505  -16.2897
BOND        18
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    4  14 1
            16    2  15 1
            17    6  16 1
            18   10  17 1


entry: C14377
name: --- - 4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl - 2',3,3',4',5'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8y C    19.3536  -18.4505
            2   C8y C    19.3536  -19.8475
            3   C8y C    20.5633  -20.5459
            4   C8y C    21.7732  -19.8475
            5   C8y C    21.7732  -18.4505
            6   C8x C    20.5633  -17.7522
            7   C8y C    23.0015  -17.7411
            8   C8x C    24.2041  -18.4353
            9   C8x C    25.4137  -17.7367
            10  C8y C    25.4137  -16.3398
            11  C8y C    24.2112  -15.6457
            12  C8x C    23.0014  -16.3442
            13  X   Cl   23.0067  -20.5600
            14  X   Cl   18.1478  -20.5437
            15  O1a O    26.6376  -15.6329
            16  X   Cl   20.5629  -21.9799
            17  X   Cl   18.1295  -17.7433
            18  X   Cl   24.2113  -14.2800
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    2  14 1
            16   10  15 1
            17    3  16 1
            18    1  17 1
            19   11  18 1


entry: C14378
name: --- - 4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl - 2',3,3',4',6'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8x C    19.4176  -18.3748
            2   C8y C    19.4176  -19.7713
            3   C8y C    20.6269  -20.4695
            4   C8y C    21.8364  -19.7713
            5   C8y C    21.8364  -18.3748
            6   C8y C    20.6269  -17.6767
            7   C8y C    23.0643  -17.6656
            8   C8x C    24.2666  -18.3596
            9   C8x C    25.4758  -17.6612
            10  C8y C    25.4758  -16.2647
            11  C8y C    24.2737  -15.5708
            12  C8x C    23.0642  -16.2691
            13  X   Cl   23.0695  -20.4836
            14  X   Cl   18.2122  -20.4673
            15  O1a O    26.6993  -15.5580
            16  X   Cl   20.6265  -21.9031
            17  X   Cl   24.2738  -14.2056
            18  X   Cl   20.6274  -16.3102
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    2  14 1
            16   10  15 1
            17    3  16 1
            18   11  17 1
            19    6  18 1


entry: C14379
name: --- - 4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl - 2',3,3',5',6'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8y C    19.3818  -18.4072
            2   C8x C    19.3818  -19.8062
            3   C8y C    20.5933  -20.5056
            4   C8y C    21.8049  -19.8062
            5   C8y C    21.8049  -18.4072
            6   C8y C    20.5933  -17.7079
            7   C8y C    23.0350  -17.6967
            8   C8x C    24.2394  -18.3920
            9   C8x C    25.4507  -17.6923
            10  C8y C    25.4507  -16.2934
            11  C8y C    24.2465  -15.5982
            12  C8x C    23.0349  -16.2978
            13  X   Cl   23.0402  -20.5197
            14  O1a O    26.6764  -15.5854
            15  X   Cl   20.5929  -21.9417
            16  X   Cl   24.2466  -14.2306
            17  X   Cl   20.5938  -16.3390
            18  X   Cl   18.1768  -17.7114
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15   10  14 1
            16    3  15 1
            17   11  16 1
            18    6  17 1
            19    1  18 1


entry: C14380
name: --- - 4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl - 2',3,4',6'-Tetrachloro-4-biphenylol
formula: C12H6Cl4O
kcf:
ATOM        17
            1   C8x C    19.3839  -18.4092
            2   C8y C    19.3839  -19.8083
            3   C8x C    20.5955  -20.5078
            4   C8y C    21.8072  -19.8083
            5   C8y C    21.8072  -18.4092
            6   C8y C    20.5955  -17.7098
            7   C8y C    23.0374  -17.6986
            8   C8x C    24.2420  -18.3939
            9   C8x C    25.4534  -17.6942
            10  C8y C    25.4534  -16.2951
            11  C8y C    24.2491  -15.5999
            12  C8x C    23.0373  -16.2995
            13  X   Cl   23.0426  -20.5219
            14  O1a O    26.6792  -15.5871
            15  X   Cl   24.2492  -14.2321
            16  X   Cl   20.5960  -16.3407
            17  X   Cl   18.1753  -20.5061
BOND        18
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15   10  14 1
            16   11  15 1
            17    6  16 1
            18    2  17 1


entry: C14381
name: --- - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl - 2,3,3',4',5-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8x C    19.3388  -19.0629
            2   C8y C    19.3388  -20.4638
            3   C8y C    20.5520  -21.1642
            4   C8x C    21.7653  -20.4638
            5   C8y C    21.7653  -19.0629
            6   C8x C    20.5520  -18.3626
            7   C8y C    22.9970  -18.3514
            8   C8x C    24.2032  -19.0476
            9   C8y C    25.4161  -18.3470
            10  C8y C    25.4161  -16.9461
            11  C8y C    24.2103  -16.2500
            12  C8y C    22.9969  -16.9505
            13  O1a O    26.6435  -16.2372
            14  X   Cl   24.2104  -14.8804
            15  X   Cl   18.1287  -21.1625
            16  X   Cl   20.5524  -22.5397
            17  X   Cl   21.8052  -16.2619
            18  X   Cl   26.6210  -19.0424
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   11  14 1
            16    2  15 1
            17    3  16 1
            18   12  17 1
            19    9  18 1


entry: C14382
name: --- - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl - 2,2',3,4',5,5',6-Heptachloro-4-biphenylol
formula: C12H3Cl7O
kcf:
ATOM        20
            1   C8y C    19.3798  -18.4033
            2   C8y C    19.3798  -19.8072
            3   C8x C    20.5956  -20.5091
            4   C8y C    21.8115  -19.8072
            5   C8y C    21.8115  -18.4033
            6   C8x C    20.5956  -17.7015
            7   C8y C    23.0458  -17.6903
            8   C8y C    24.2545  -18.3880
            9   C8y C    25.4700  -17.6859
            10  C8y C    25.4700  -16.2820
            11  C8y C    24.2617  -15.5845
            12  C8y C    23.0457  -16.2865
            13  O1a O    26.7000  -15.5716
            14  X   Cl   24.2618  -14.2120
            15  X   Cl   18.1672  -20.5074
            16  X   Cl   21.8515  -15.5964
            17  X   Cl   26.6775  -18.3828
            18  X   Cl   23.0463  -20.5205
            19  X   Cl   18.1779  -17.7094
            20  X   Cl   24.1853  -19.8096
BOND        21
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   11  14 1
            16    2  15 1
            17   12  16 1
            18    9  17 1
            19    4  18 1
            20    1  19 1
            21    8  20 1


entry: C14383
name: --- - 16-Ketoestradiol - 16-Oxo-17beta-estradiol
formula: C18H22O3
kcf:
ATOM        21
            1   C8x C    18.2977  -19.1098
            2   C8y C    18.2977  -20.4700
            3   C8x C    19.4756  -21.1501
            4   C8y C    20.6536  -20.4700
            5   C8y C    20.6536  -19.1098
            6   C8x C    19.4756  -18.4298
            7   C1x C    21.8315  -21.1501
            8   C1x C    23.0094  -20.4700
            9   C1y C    23.0094  -19.1098
            10  C1y C    21.8315  -18.4298
            11  C1y C    24.1874  -18.4298
            12  C1z C    24.1874  -17.0696
            13  C1x C    23.0094  -16.3895
            14  C1x C    21.8315  -17.0696
            15  C1x C    26.5432  -18.4298
            16  C5x C    26.5432  -17.0696
            17  C1y C    25.3653  -16.3895
            18  C1a C    24.2144  -15.7095
            19  O1a O    25.3705  -15.0294
            20  O5x O    27.7412  -16.3779
            21  O1a O    17.0781  -21.1744
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   16  20 2
            24    2  21 1


entry: C14384
name: --- - Benzo[b]fluorene - 2,3-Benzofluorene
formula: C17H12
kcf:
ATOM        17
            1   C8x C    15.0888  -19.1106
            2   C8x C    15.0888  -20.4692
            3   C8x C    16.2653  -21.1485
            4   C8y C    17.4419  -20.4692
            5   C8y C    17.4419  -19.1106
            6   C8x C    16.2653  -18.4314
            7   C8x C    18.6185  -21.1485
            8   C8y C    19.7950  -20.4692
            9   C8y C    19.7950  -19.1106
            10  C8x C    18.6185  -18.4314
            11  C1x C    20.9716  -18.4314
            12  C8y C    22.1481  -20.4692
            13  C8y C    22.1481  -19.1106
            14  C8x C    23.3246  -21.1485
            15  C8x C    24.5011  -20.4692
            16  C8x C    24.5011  -19.1106
            17  C8x C    23.3246  -18.4314
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13    8  12 1
            14   12  13 2
            15   13  11 1
            16   12  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   13  17 1


entry: C14385
name: --- - 2-Ethylphenol
formula: C8H10O
kcf:
ATOM        9
            1   C8y C    21.7000  -19.7400
            2   C8x C    21.7000  -21.1400
            3   C8x C    20.5100  -21.8400
            4   C8x C    19.2500  -21.1400
            5   C8x C    19.2500  -19.7400
            6   C8y C    20.5100  -19.0400
            7   O1a O    20.5100  -17.6400
            8   C1b C    22.8900  -19.0400
            9   C1a C    24.0800  -19.7400
BOND        9
            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     6   7 1
            8     1   8 1
            9     8   9 1


entry: C14386
name: --- - 3-Ethylphenol
formula: C8H10O
kcf:
ATOM        9
            1   C8x C    22.4610  -18.0518
            2   C8y C    22.4610  -19.4512
            3   C8x C    21.2715  -20.1509
            4   C8x C    20.0120  -19.4512
            5   C8x C    20.0120  -18.0518
            6   C8y C    21.2715  -17.3521
            7   O1a O    21.2715  -15.9527
            8   C1b C    23.6868  -20.1523
            9   C1a C    24.8729  -19.4609
BOND        9
            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     6   7 1
            8     2   8 1
            9     8   9 1


entry: C14387
name: --- - Phenothrin - Sumithrin
formula: C23H26O3
kcf:
ATOM        26
            1   C1y C    18.5810  -10.4055
            2   C1y C    17.1780  -10.4172
            3   C1z C    17.8738   -9.1896
            4   C7a C    19.7911   -9.7040
            5   C2b C    15.9680   -9.7097
            6   C1a C    17.1663   -7.9737
            7   C1a C    18.5693   -7.9737
            8   O7a O    20.9953  -10.4055
            9   O7a O    19.7911   -8.3068
            10  C2c C    14.7579  -10.4113
            11  C1a C    13.5539   -9.7097
            12  C1a C    14.7579  -11.8082
            13  C1b C    22.2033   -9.7144
            14  C8y C    23.4097  -10.4173
            15  C8x C    23.4043  -11.8298
            16  C8x C    24.6141  -12.5344
            17  C8x C    25.8291  -11.8390
            18  C8y C    25.8345  -10.4266
            19  C8x C    24.6247   -9.7219
            20  O2a O    27.0447   -9.7340
            21  C8y C    28.2342  -10.4269
            22  C8x C    28.2288  -11.8299
            23  C8x C    29.4385  -12.5346
            24  C8x C    30.6536  -11.8393
            25  C8x C    30.6591  -10.4363
            26  C8x C    29.4493   -9.7316
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   10  12 1
            12    2   3 1
            13    8  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1


entry: C14388
name: --- - Permethrin
formula: C21H20Cl2O3
kcf:
ATOM        26
            1   C1y C    21.0317  -19.3659
            2   C1y C    19.6287  -19.3776
            3   C1z C    20.3245  -18.1500
            4   C7a C    22.2419  -18.6644
            5   C2b C    18.4186  -18.6701
            6   C1a C    19.6170  -16.9340
            7   C1a C    21.0200  -16.9340
            8   O7a O    23.4461  -19.3659
            9   O7a O    22.2419  -17.2671
            10  C2c C    17.2085  -19.3717
            11  X   Cl   16.0044  -18.6701
            12  X   Cl   17.2085  -20.7687
            13  C1b C    24.6542  -18.6748
            14  C8y C    25.8606  -19.3777
            15  C8x C    25.8552  -20.7903
            16  C8x C    27.0650  -21.4949
            17  C8x C    28.2801  -20.7995
            18  C8y C    28.2855  -19.3870
            19  C8x C    27.0756  -18.6823
            20  O2a O    29.4957  -18.6944
            21  C8y C    30.6853  -19.3873
            22  C8x C    30.6799  -20.7904
            23  C8x C    31.8896  -21.4951
            24  C8x C    33.1048  -20.7998
            25  C8x C    33.1103  -19.3967
            26  C8x C    31.9004  -18.6920
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   10  12 1
            12    2   3 1
            13    8  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1


entry: C14389
name: --- - 1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane - Monohydroxymethoxychlor
formula: C15H13Cl3O2
kcf:
ATOM        20
            1   C8y C    24.2751  -18.3836
            2   C1c C    23.0630  -17.6809
            3   C8x C    24.2751  -19.7828
            4   C8x C    25.4928  -17.6809
            5   C8y C    21.8510  -18.3776
            6   C1d C    23.0630  -16.2757
            7   C8x C    25.4928  -20.4795
            8   C8x C    26.6991  -18.3836
            9   C8x C    21.8510  -19.7771
            10  C8x C    20.6390  -17.6809
            11  X   Cl   24.2808  -15.5788
            12  X   Cl   21.8510  -15.5788
            13  X   Cl   24.4156  -16.6445
            14  C8y C    26.6991  -19.7828
            15  C8x C    20.6390  -20.4795
            16  C8x C    19.4270  -18.3776
            17  C8y C    19.4270  -19.7771
            18  O2a O    18.2254  -20.4701
            19  O1a O    27.9009  -20.4770
            20  C1a C    16.9811  -19.7513
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 1
            16   15  17 1
            17    8  14 2
            18   16  17 2
            19   17  18 1
            20   14  19 1
            21   18  20 1


entry: C14390
name: --- - Heptanal - n-Heptaldehyde
formula: C7H14O
kcf:
ATOM        8
            1   O4a O     8.1900  -13.7900
            2   C4a C     9.4024  -14.4900
            3   C1b C    10.6149  -13.7900
            4   C1b C    11.8273  -14.4900
            5   C1b C    13.0397  -13.7900
            6   C1b C    14.2522  -14.4900
            7   C1b C    15.4646  -13.7900
            8   C1a C    16.6770  -14.4900
BOND        7
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1


entry: C14391
formula: C20H24O2
name:
--- 
- Diethylstilbestrol dimethyl ether
- (E)-1,1'-(1,2-Diethyl-1,2-ethenediyl)bis(4-methoxybenzene)

kcf:
ATOM        22
            1   C2c C    22.4356  -17.3988
            2   C2c C    22.4470  -18.7937
            3   C8y C    21.2158  -16.7043
            4   C1b C    23.6494  -16.6926
            5   C8y C    23.6611  -19.4940
            6   C1b C    21.2391  -19.4940
            7   C8x C    20.0017  -17.3988
            8   C8x C    21.2158  -15.2979
            9   C1a C    24.8633  -17.3872
            10  C8x C    23.6611  -20.8948
            11  C8x C    24.8750  -18.7878
            12  C1a C    20.0251  -18.7994
            13  C8x C    18.7879  -16.7043
            14  C8x C    20.0017  -14.5916
            15  C8x C    24.8809  -21.5951
            16  C8x C    26.0947  -19.4881
            17  C8y C    18.7879  -15.2979
            18  C8y C    26.0947  -20.8888
            19  O2a O    17.5681  -14.5916
            20  O2a O    27.3088  -21.5951
            21  C1a C    16.3806  -15.2755
            22  C1a C    28.5021  -20.9111
BOND        23
            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     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1
            22   19  21 1
            23   20  22 1


entry: C14392
name: --- - Equilin
formula: C18H20O2
kcf:
ATOM        20
            1   C8x C    18.6454  -17.2143
            2   C8y C    18.6454  -18.5692
            3   C8x C    19.8187  -19.2465
            4   C8y C    20.9920  -18.5692
            5   C8y C    20.9920  -17.2143
            6   C8x C    19.8187  -16.5370
            7   C1x C    22.1653  -19.2465
            8   C2x C    23.3385  -18.5692
            9   C2y C    23.3385  -17.2143
            10  C1y C    22.1653  -16.5370
            11  C1y C    24.5119  -16.5370
            12  C1z C    24.5119  -15.1821
            13  C1x C    23.3385  -14.5048
            14  C1x C    22.1653  -15.1821
            15  C1x C    26.8584  -16.5370
            16  C1x C    26.8584  -15.1821
            17  C5x C    25.6851  -14.5048
            18  C1a C    24.4688  -13.8275
            19  O5x O    25.6903  -13.1500
            20  O1a O    17.4307  -19.2707
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1


entry: C14393
name: --- - Benzyl parahydroxybenzoate - Benzylparaben - Benzyl 4-hydroxybenzoate
formula: C14H12O3
kcf:
ATOM        17
            1   C8x C    25.4800  -19.8100
            2   C8x C    23.0300  -19.8100
            3   C8x C    25.4800  -21.2100
            4   C8x C    23.0300  -21.2100
            5   C8y C    24.2900  -19.1100
            6   C8y C    24.2900  -21.9100
            7   C7a C    24.2900  -17.7100
            8   O1a O    24.2900  -23.3100
            9   O7a O    25.4800  -17.0100
            10  O7a O    23.0300  -17.0100
            11  C1b C    21.8293  -17.7299
            12  C8y C    20.6054  -17.0500
            13  C8x C    20.5822  -15.6800
            14  C8x C    19.3581  -15.0006
            15  C8x C    18.1577  -15.7210
            16  C8x C    18.1108  -17.0909
            17  C8x C    19.4049  -17.7703
BOND        18
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6   8 1
            9     7   9 2
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1


entry: C14394
name: --- - 4-Nitrotoluene - 1-Methyl-4-nitrobenzene
formula: C7H7NO2
kcf:
ATOM        10
            1   C8x C    13.6500  -16.5200
            2   C8x C    13.6500  -17.9200
            3   C8y C    14.8624  -18.6200
            4   C8x C    16.0749  -17.9200
            5   C8x C    16.0749  -16.5200
            6   C8y C    14.8624  -15.8200
            7   C1a C    14.8624  -14.4202
            8   N2b N    14.8624  -20.0198 #+
            9   O3a O    13.6332  -20.7297
            10  O0  O    16.0580  -20.7102 #-
BOND        10
            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     6   7 1
            8     3   8 1
            9     8   9 2
            10    8  10 1


entry: C14395
name: --- - alpha-Methylstyrene - 1-Methyl-1-phenylethylene - 2-Phenylpropene
formula: C9H10
kcf:
ATOM        9
            1   C8x C    25.3400  -19.4600
            2   C8x C    25.3400  -20.8600
            3   C8x C    26.5524  -21.5600
            4   C8x C    27.7649  -20.8600
            5   C8x C    27.7649  -19.4600
            6   C8y C    26.5524  -18.7600
            7   C2c C    26.5524  -17.3602
            8   C1a C    25.3232  -16.6503
            9   C2a C    27.7480  -16.6698
BOND        9
            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     6   7 1
            8     7   8 1
            9     7   9 2


entry: C14396
name: --- - Cumene - Isopropylbenzene
formula: C9H12
kcf:
ATOM        9
            1   C8x C    13.9300  -19.6700
            2   C8x C    13.9300  -21.0700
            3   C8x C    15.1424  -21.7700
            4   C8x C    16.3549  -21.0700
            5   C8x C    16.3549  -19.6700
            6   C8y C    15.1424  -18.9700
            7   C1c C    15.1424  -17.5702
            8   C1a C    13.9132  -16.8604
            9   C1a C    16.3380  -16.8798
BOND        9
            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     6   7 1
            8     7   8 1
            9     7   9 1


entry: C14397
name: --- - Dinitrochlorobenzene - 1-Chloro-2,4-dinitrobenzene
formula: C6H3ClN2O4
kcf:
ATOM        13
            1   C8y C    22.1603  -15.1210
            2   C8y C    20.9395  -14.4206
            3   C8x C    19.7226  -15.1278
            4   C8x C    19.7266  -16.5353
            5   C8y C    20.9475  -17.2355
            6   C8x C    22.1644  -16.5283
            7   N2b N    23.3501  -14.4294 #+
            8   N2b N    20.9512  -18.6205 #+
            9   X   Cl   20.9353  -13.0234
            10  O3a O    23.3458  -13.0359
            11  O0  O    24.5689  -15.1283 #-
            12  O3a O    19.7423  -19.3227
            13  O0  O    22.1661  -19.3175 #-
BOND        13
            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     1   7 1
            8     5   8 1
            9     2   9 1
            10    7  10 2
            11    7  11 1
            12    8  12 2
            13    8  13 1


entry: C14398
name: --- - Ethylenethiourea - 2-Mercaptoimidazoline
formula: C3H6N2S
kcf:
ATOM        6
            1   N1x N    19.1717  -19.0096
            2   C1x C    19.6046  -20.3410
            3   C1x C    21.0046  -20.3407
            4   N1x N    21.4370  -19.0092
            5   C2y C    20.3042  -18.1865
            6   S0  S    20.3040  -16.7989
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2


entry: C14399
name: --- - 1,3-Dichloro-2-propanol
formula: C3H6Cl2O
kcf:
ATOM        6
            1   C1b C    21.2517  -17.0248
            2   C1c C    22.4726  -17.7297
            3   X   Cl   20.0308  -17.7297
            4   C1b C    23.6765  -17.0344
            5   X   Cl   24.8722  -17.7247
            6   O1a O    22.4727  -19.1393
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     2   6 1


entry: C14400
name: --- - 1,2,3-Trichloropropane
formula: C3H5Cl3
kcf:
ATOM        6
            1   C1b C    21.2515  -17.0246
            2   C1c C    22.4724  -17.7295
            3   X   Cl   20.0306  -17.7295
            4   C1b C    23.6762  -17.0342
            5   X   Cl   24.8719  -17.7245
            6   X   Cl   22.4725  -19.1391
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     2   6 1


entry: C14401
name: --- - 2,4-Diaminotoluene
formula: C7H10N2
kcf:
ATOM        9
            1   C8x C    20.5682  -17.3320
            2   C8x C    20.5682  -18.7296
            3   C8y C    21.7785  -19.4284
            4   C8x C    22.9890  -18.7296
            5   C8y C    22.9890  -17.3320
            6   C8y C    21.7785  -16.6332
            7   C1a C    21.7785  -15.2357
            8   N1a N    24.2180  -16.6222
            9   N1a N    21.7785  -20.8259
BOND        9
            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     6   7 1
            8     5   8 1
            9     3   9 1


entry: C14402
name: --- - 1,2-Diaminobenzene - o-Phenylenediamine - 2-Phenylene diamine
formula: C6H8N2
kcf:
ATOM        8
            1   C8x C    21.3500  -16.4500
            2   C8x C    21.3500  -17.8500
            3   C8x C    22.5624  -18.5500
            4   C8x C    23.7749  -17.8500
            5   C8y C    23.7749  -16.4500
            6   C8y C    22.5624  -15.7500
            7   N1a N    22.5624  -14.3502
            8   N1a N    25.0060  -15.7390
BOND        8
            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     6   7 1
            8     5   8 1


entry: C14403
name: --- - 2-Aminotoluene - o-Toluidine
formula: C7H9N
kcf:
ATOM        8
            1   C8x C    20.6091  -18.0985
            2   C8x C    20.6091  -19.4958
            3   C8x C    21.8191  -20.1944
            4   C8x C    23.0293  -19.4958
            5   C8y C    23.0293  -18.0985
            6   C8y C    21.8191  -17.3998
            7   C1a C    21.8191  -16.0027
            8   N1a N    24.2581  -17.3888
BOND        8
            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     6   7 1
            8     5   8 1


entry: C14404
name: --- - 4-(2,4-Dichlorophenoxy)butyric acid - 2,4-DB
formula: C10H10Cl2O3
kcf:
ATOM        15
            1   C8y C    16.8000  -17.9900
            2   C8x C    16.8000  -19.3900
            3   C8y C    15.6100  -20.0900
            4   C8x C    14.3500  -19.3900
            5   C8x C    14.3500  -17.9900
            6   C8y C    15.6100  -17.2900
            7   O2a O    15.6100  -15.8900
            8   X   Cl   15.6100  -21.4900
            9   X   Cl   17.9900  -17.2900
            10  C1b C    16.8000  -15.1900
            11  C1b C    16.8000  -13.7900
            12  C1b C    17.9900  -13.0900
            13  C6a C    17.9900  -11.6900
            14  O6a O    19.1800  -10.9900
            15  O6a O    16.7747  -10.9949
BOND        15
            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     6   7 1
            8     3   8 1
            9     1   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2


entry: C14405
name: --- - N-Phenyl-1-naphthylamine
formula: C16H13N
kcf:
ATOM        17
            1   C8x C    23.8700  -14.7700
            2   C8x C    25.1300  -15.4700
            3   C8x C    25.1300  -16.8700
            4   C8x C    23.9400  -17.5700
            5   C8y C    22.6800  -16.9400
            6   C8x C    22.6800  -15.5400
            7   N1b N    21.4900  -17.6400
            8   C8y C    21.4900  -19.0400
            9   C8x C    22.7500  -19.7400
            10  C8x C    22.7500  -21.1400
            11  C8x C    21.5600  -21.8400
            12  C8y C    20.3000  -21.1400
            13  C8y C    20.3000  -19.7400
            14  C8x C    19.1100  -21.8400
            15  C8x C    17.8500  -21.2100
            16  C8x C    17.8500  -19.8100
            17  C8x C    19.0400  -19.0400
BOND        19
            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     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 1


entry: C14406
name: --- - 3-Nitrofluoranthene
formula: C16H9NO2
kcf:
ATOM        19
            1   C8x C    24.5000  -17.9200
            2   C8x C    24.5000  -16.5200
            3   C8x C    23.3100  -18.5500
            4   C8y C    22.1200  -17.9200
            5   C8y C    22.1200  -16.5200
            6   C8y C    23.3100  -15.8900
            7   C8y C    21.0000  -15.8900
            8   C8x C    21.0000  -14.4900
            9   C8x C    22.1200  -13.8600
            10  C8y C    23.3100  -14.4900
            11  C8y C    19.8100  -17.9200
            12  C8y C    19.8100  -16.5200
            13  C8x C    18.6200  -18.5500
            14  C8x C    17.4300  -17.9200
            15  C8x C    17.4300  -16.5200
            16  C8x C    18.6200  -15.8900
            17  N2b N    24.5000  -13.7900 #+
            18  O0  O    25.6900  -14.4900 #-
            19  O3a O    24.5000  -12.4600
BOND        22
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    4  11 1
            13   11  12 2
            14   12   7 1
            15   11  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19   12  16 1
            20   17  18 1
            21   17  19 2
            22   17  10 1


entry: C14407
name: --- - 2-Chloronitrobenzene - 1-Chloro-2-nitrobenzene
formula: C6H4ClNO2
kcf:
ATOM        10
            1   C8y C    13.3400  -11.7608
            2   C8y C    12.1193  -11.0604
            3   C8x C    10.9024  -11.7676
            4   C8x C    10.9064  -13.1751
            5   C8x C    12.1273  -13.8753
            6   C8x C    13.3441  -13.1681
            7   N2b N    14.5298  -11.0692 #+
            8   X   Cl   12.1151   -9.6632
            9   O3a O    14.5255   -9.6757
            10  O0  O    15.7486  -11.7681 #-
BOND        10
            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     1   7 1
            8     2   8 1
            9     7   9 2
            10    7  10 1


entry: C14408
name: --- - 1,2,3-Trichlorobenzene
formula: C6H3Cl3
kcf:
ATOM        9
            1   C8x C    19.8800  -19.2500
            2   C8x C    19.8800  -20.6500
            3   C8x C    21.0924  -21.3500
            4   C8y C    22.3049  -20.6500
            5   C8y C    22.3049  -19.2500
            6   C8y C    21.0924  -18.5500
            7   X   Cl   21.0924  -17.1502
            8   X   Cl   23.5360  -18.5390
            9   X   Cl   23.5360  -21.3610
BOND        9
            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     6   7 1
            8     5   8 1
            9     4   9 1


entry: C14409
name: --- - 2-Hydroxydibenzofuran - Dibenzofuran-2-ol
formula: C12H8O2
kcf:
ATOM        14
            1   C8x C     9.1000   -7.5600
            2   C8x C     9.1000   -8.9600
            3   C8x C    10.3124   -9.6600
            4   C8y C    11.5249   -8.9600
            5   C8y C    11.5249   -7.5600
            6   C8x C    10.3124   -6.8600
            7   O2x O    12.7373   -9.6600
            8   C8y C    13.9497   -8.9600
            9   C8y C    13.9497   -7.5600
            10  C8x C    15.1622   -9.6600
            11  C8x C    16.3746   -8.9600
            12  C8y C    16.3746   -7.5600
            13  C8x C    15.1622   -6.8600
            14  O1a O    17.5911   -6.8577
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16   12  14 1


entry: C14410
name: --- - Phenbenzamine hydrochloride
formula: C17H23N2. Cl
kcf:
ATOM        20
            1   C8y C    19.3200  -15.1200
            2   C1b C    20.5100  -14.4200
            3   N1c N    21.7700  -15.1200
            4   C1b C    22.9600  -14.4200
            5   C1b C    24.1500  -15.1200
            6   N1c N    25.4100  -14.4200 #+
            7   C1a C    26.6000  -15.1200
            8   C8x C    18.1300  -14.4200
            9   C8x C    16.8700  -15.1200
            10  C8x C    16.8700  -16.5200
            11  C8x C    18.1300  -17.2200
            12  C8x C    19.3200  -16.5200
            13  C8y C    21.7700  -16.5200
            14  C8x C    20.5100  -17.2200
            15  C8x C    20.5100  -18.6200
            16  C8x C    21.7700  -19.3200
            17  C8x C    22.9600  -18.6200
            18  C8x C    22.9600  -17.2200
            19  C1a C    25.4100  -13.0200
            20  X   Cl   25.8300  -17.7800 #-
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    1  12 1
            13    3  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20    6  19 1


entry: C14411
name: --- - Dicyclopentadiene
formula: C10H12
kcf:
ATOM        10
            1   C1y C    21.2910  -17.7869
            2   C1y C    22.4469  -18.4542
            3   C2x C    20.1352  -18.4542
            4   C2x C    20.1565  -19.7890
            5   C1y C    21.2910  -19.1216
            6   C1y C    22.4524  -19.7795
            7   C1x C    20.6237  -16.6523
            8   C2x C    23.7145  -20.1839
            9   C2x C    24.4891  -19.1086
            10  C1x C    23.7057  -18.0395
BOND        12
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     5   7 1
            8     2   6 1
            9     6   8 1
            10    8   9 2
            11    9  10 1
            12    2  10 1


entry: C14412
name: --- - 4-Toluenesulfonamide
formula: C7H9NO2S
kcf:
ATOM        11
            1   S4a S    22.4000  -20.2277
            2   C8y C    22.4000  -18.8015
            3   N1a N    22.4058  -21.6247
            4   O3c O    21.2193  -20.9467
            5   O3c O    23.5922  -20.9407
            6   C8x C    21.2135  -18.0885
            7   C8x C    23.5807  -18.0885
            8   C8x C    21.2135  -16.6625
            9   C8x C    23.5807  -16.6625
            10  C8y C    22.4000  -15.9494
            11  C1a C    22.4000  -14.5233
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2


entry: C14413
name: --- - Triphenyltin chloride
formula: C18H15ClSn
kcf:
ATOM        20
            1   Z   Sn   16.8000  -13.0900
            2   C8y C    18.0124  -13.7900
            3   C8y C    15.5876  -13.7900
            4   C8y C    16.8000  -11.6900
            5   C8x C    18.0124  -15.1898
            6   C8x C    19.2249  -15.8898
            7   C8x C    20.4373  -15.1898
            8   C8x C    20.4373  -13.7900
            9   C8x C    19.2249  -13.0900
            10  C8x C    14.3921  -13.0996
            11  C8x C    13.1796  -13.7995
            12  C8x C    13.1794  -15.1995
            13  C8x C    14.3749  -15.8899
            14  C8x C    15.5874  -15.1900
            15  C8x C    18.0124  -10.9900
            16  C8x C    18.0124   -9.5900
            17  C8x C    16.8000   -8.8900
            18  C8x C    15.5876   -9.5900
            19  C8x C    15.5876  -10.9900
            20  X   Cl   18.6900  -12.1100
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     2   9 1
            10    3  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    3  14 1
            16    4  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    4  19 1
            22    1  20 1


entry: C14414
name: --- - Nitrofuran - AI3-23606
formula: C4H3NO3
kcf:
ATOM        8
            1   C8x C    21.5603  -16.0303
            2   O2x O    21.1403  -17.3603
            3   C8x C    20.4403  -15.1903
            4   C8y C    19.7403  -17.3603
            5   C8x C    19.3203  -16.0303
            6   N2b N    18.9003  -18.5503 #+
            7   O3a O    17.5003  -18.4103
            8   O0  O    19.4603  -19.8103 #-
BOND        8
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 2
            7     6   8 1
            8     4   5 2


entry: C14415
name: --- - Thiourea
formula: CH4N2S
kcf:
ATOM        4
            1   C2c C    16.4500  -17.7100
            2   N1a N    17.6624  -18.4100
            3   N1a N    15.2376  -18.4100
            4   S0  S    16.4500  -16.3100
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C14416
name: --- - 3-Amino-1-methyl-5H-pyrido[4,3-b]indole - Trp-P-2
formula: C12H11N3
kcf:
ATOM        15
            1   C8y C    22.1859  -18.0772
            2   C8y C    22.9600  -19.2032
            3   C8y C    20.8487  -18.4291
            4   C8y C    22.8193  -16.8103
            5   C8x C    24.3675  -19.2031
            6   N4x N    22.1155  -20.3293
            7   C8y C    20.8487  -19.8366
            8   C8x C    19.6523  -17.7252
            9   N5x N    24.2268  -16.8100
            10  C8y C    25.0009  -17.8660
            11  C8x C    19.5818  -20.5404
            12  C8x C    18.3854  -18.4291
            13  C8x C    18.3854  -19.8366
            14  N1a N    26.4086  -17.8656
            15  C1a C    22.0451  -15.6843
BOND        17
            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     4   9 2
            9     5  10 2
            10    7  11 1
            11    8  12 2
            12   11  13 2
            13    6   7 1
            14    9  10 1
            15   12  13 1
            16   10  14 1
            17    4  15 1


entry: C14417
name: --- - 2-Anthramine - 2-Aminoanthracene
formula: C14H11N
kcf:
ATOM        15
            1   C8x C    18.7802  -17.3566
            2   C8x C    18.7802  -18.7585
            3   C8x C    19.9973  -19.4594
            4   C8x C    19.9973  -16.6556
            5   C8y C    21.2071  -17.3566
            6   C8y C    21.2012  -18.7585
            7   C8x C    22.4123  -19.4646
            8   C8x C    22.4244  -16.6609
            9   C8y C    23.6355  -17.3669
            10  C8y C    23.6927  -18.7653
            11  C8x C    24.8274  -19.4752
            12  C8x C    26.0446  -18.7872
            13  C8y C    26.0573  -17.3888
            14  C8x C    24.8527  -16.6789
            15  N1a N    27.2748  -16.7003
BOND        17
            1     9   8 2
            2     8   5 1
            3     5   4 2
            4     4   1 1
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   6 1
            15    6   7 1
            16    7  10 2
            17   13  15 1


entry: C14418
name: --- - 3-Nitrophenol - m-Hydroxynitrobenzene
formula: C6H5NO3
kcf:
ATOM        10
            1   C8x C    20.0900  -17.3600
            2   C8x C    20.0900  -18.7600
            3   C8x C    21.3024  -19.4600
            4   C8y C    22.5149  -18.7600
            5   C8x C    22.5149  -17.3600
            6   C8y C    21.3024  -16.6600
            7   O1a O    21.3024  -15.2602
            8   N2b N    23.7460  -19.4710 #+
            9   O0  O    24.9512  -18.7753 #-
            10  O3a O    23.7457  -20.8599
BOND        10
            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     6   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2


entry: C14419
name: --- - 2,4-Dichloroaniline - 2,4-DCA
formula: C6H5Cl2N
kcf:
ATOM        9
            1   C8x C    22.9967  -18.7437
            2   C8y C    21.7749  -19.4539
            3   C8y C    22.9967  -17.3364
            4   C8x C    20.5722  -18.7437
            5   X   Cl   21.7749  -20.8484
            6   C8y C    21.7749  -16.6456
            7   C8x C    20.5722  -17.3364
            8   N1a N    21.7749  -15.2509
            9   X   Cl   24.2199  -16.6224
BOND        9
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   7 2
            9     3   9 1


entry: C14420
name: --- - Fenthion - MPP - 4-Methylmercapto-3-methylphenyl dimethyl thiophosphate
formula: C10H15O3PS2
kcf:
ATOM        16
            1   C8x C    18.4224  -21.9424
            2   C8y C    18.4224  -24.7455
            3   C8y C    17.2190  -24.0483
            4   C8x C    17.2249  -22.6467
            5   C8y C    19.6399  -22.6467
            6   C8x C    19.6399  -24.0483
            7   O2b O    20.8546  -21.9424
            8   P1a P    22.0692  -22.6467
            9   O2b O    22.0689  -24.0483
            10  C1a C    23.2833  -24.7458
            11  O2b O    23.2842  -21.9428
            12  C1a C    23.2880  -20.5551
            13  S0  S    20.8584  -23.3511
            14  S2a S    15.9917  -24.7518
            15  C1a C    14.7707  -24.0414
            16  C1a C    18.4191  -26.1800
BOND        16
            1     5   6 1
            2     8   7 1
            3     7   5 1
            4     2   6 2
            5     3   4 2
            6     8   9 1
            7     9  10 1
            8    11   8 1
            9    11  12 1
            10    8  13 2
            11    5   1 2
            12    1   4 1
            13    3   2 1
            14    3  14 1
            15   14  15 1
            16    2  16 1


entry: C14421
name: --- - 1-Nitropyrene
formula: C16H9NO2
kcf:
ATOM        19
            1   C8x C    19.3900  -18.4100
            2   C8x C    19.3900  -19.8100
            3   C8x C    20.6024  -20.5100
            4   C8y C    21.8149  -19.8100
            5   C8y C    21.8149  -18.4100
            6   C8y C    20.6024  -17.7100
            7   C8y C    23.0273  -17.7100
            8   C8y C    23.0273  -16.3100
            9   C8x C    21.8149  -15.6100
            10  C8x C    20.6024  -16.3100
            11  C8x C    23.0273  -20.5100
            12  C8x C    24.2397  -19.8100
            13  C8y C    24.2397  -18.4100
            14  C8x C    25.4522  -17.7100
            15  C8x C    25.4522  -16.3100
            16  C8y C    24.2397  -15.6100
            17  N2b N    24.2397  -14.2101 #+
            18  O3a O    23.0125  -13.5015
            19  O0  O    25.4373  -13.5186 #-
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1
            20   16  17 1
            21   17  18 2
            22   17  19 1


entry: C14422
name: --- - N-Nitrosodiethylamine - NDEA - Diethylnitrosamine
formula: C4H10N2O
kcf:
ATOM        7
            1   N2b N    28.2101   -9.5901
            2   N1c N    29.6101   -9.5901
            3   C1b C    30.3101  -10.8025
            4   C1b C    30.3101   -8.3777
            5   C1a C    31.7101   -8.3777
            6   C1a C    31.7101  -10.8025
            7   O3a O    27.5100   -8.3775
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     3   6 1
            6     1   7 2


entry: C14423
name: --- - 1,8-Dinitropyrene
formula: C16H8N2O4
kcf:
ATOM        22
            1   C8y C    19.3900  -19.4600
            2   C8x C    19.3900  -20.8601
            3   C8x C    20.6025  -21.5601
            4   C8y C    21.8150  -20.8601
            5   C8y C    21.8150  -19.4600
            6   C8y C    20.6025  -18.7600
            7   C8y C    23.0274  -18.7600
            8   C8y C    23.0274  -17.3600
            9   C8x C    21.8150  -16.6600
            10  C8x C    20.6025  -17.3600
            11  C8x C    23.0274  -21.5601
            12  C8x C    24.2398  -20.8601
            13  C8y C    24.2398  -19.4600
            14  C8x C    25.4523  -18.7600
            15  C8x C    25.4523  -17.3600
            16  C8y C    24.2398  -16.6600
            17  N2b N    24.2398  -15.2601 #+
            18  O3a O    23.0126  -14.5515
            19  O0  O    25.4374  -14.5686 #-
            20  N2b N    18.1776  -18.7600 #+
            21  O3a O    16.9821  -19.4504
            22  O0  O    18.1775  -17.3602 #-
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1
            20   16  17 1
            21   17  18 2
            22   17  19 1
            23    1  20 1
            24   20  21 2
            25   20  22 1


entry: C14424
name: --- - 1,6-Dinitropyrene
formula: C16H8N2O4
kcf:
ATOM        22
            1   C8x C    20.5907  -19.4707
            2   C8x C    20.5907  -20.8716
            3   C8y C    21.8039  -21.5720
            4   C8y C    23.0170  -20.8716
            5   C8y C    23.0170  -19.4707
            6   C8y C    21.8039  -18.7704
            7   C8y C    24.2301  -18.7704
            8   C8y C    24.2301  -17.3696
            9   C8x C    23.0170  -16.6692
            10  C8x C    21.8039  -17.3696
            11  C8x C    24.2301  -21.5720
            12  C8x C    25.4432  -20.8716
            13  C8y C    25.4432  -19.4707
            14  C8x C    26.6563  -18.7704
            15  C8x C    26.6563  -17.3696
            16  C8y C    25.4432  -16.6692
            17  N2b N    25.4432  -15.2685 #+
            18  O3a O    24.2153  -14.5595
            19  O0  O    26.6414  -14.5766 #-
            20  N2b N    21.8036  -22.9596 #+
            21  O0  O    20.5659  -23.6743 #-
            22  O3a O    22.9907  -23.6455
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1
            20   16  17 1
            21   17  18 2
            22   17  19 1
            23    3  20 1
            24   20  21 1
            25   20  22 2


entry: C14425
name: --- - 2-sec-Butylphenyl N-methylcarbamate - BPMC - Fenobucarb
formula: C12H17NO2
kcf:
ATOM        15
            1   C1a C    24.5602  -16.7143
            2   C8x C    22.1555  -20.9269
            3   C8x C    20.9393  -20.2327
            4   C8x C    23.3647  -20.2209
            5   C8x C    20.9325  -18.8324
            6   C1b C    25.7832  -18.8088
            7   C8y C    23.3578  -18.8205
            8   C8y C    22.1418  -18.1264
            9   C1c C    24.5670  -18.1145
            10  C7a C    20.9189  -16.0320
            11  O7a O    20.9120  -14.6317
            12  N1b N    19.7097  -16.7380
            13  O7a O    22.1350  -16.7261
            14  C1a C    26.9924  -18.1027
            15  C1a C    19.7440  -18.1337
BOND        15
            1     1   9 1
            2     2   3 2
            3     2   4 1
            4     3   5 1
            5     4   7 2
            6     5   8 2
            7     6   9 1
            8     7   8 1
            9     7   9 1
            10    8  13 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14    6  14 1
            15   12  15 1


entry: C14426
name: --- - Acephate - O,S-Dimethylacetylphosphoroamidothioate
formula: C4H10NO3PS
kcf:
ATOM        10
            1   P1a P    19.1100  -15.2600
            2   O3b O    19.1100  -13.8600
            3   O2b O    20.5100  -15.2600
            4   S2a S    19.1100  -16.6600
            5   N1b N    17.7100  -15.2600
            6   C1a C    21.2100  -16.4724
            7   C1a C    17.8976  -17.3600
            8   C5a C    17.0100  -14.0476
            9   C1a C    15.6102  -14.0476
            10  O5a O    17.7004  -12.8521
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C14427
name: --- - Diflubenzuron - N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide
formula: C14H9ClF2N2O2
kcf:
ATOM        21
            1   C8x C    28.4566  -15.5823
            2   C8x C    18.7611  -17.0093
            3   C8x C    19.9793  -19.1059
            4   C8x C    27.2423  -14.8857
            5   C8x C    28.4606  -16.9824
            6   C8x C    17.5506  -17.7127
            7   C8x C    18.7689  -19.8092
            8   C8y C    26.0357  -16.9890
            9   C8y C    19.9755  -17.7059
            10  C8y C    26.0318  -15.5890
            11  C8y C    27.2501  -17.6857
            12  C8y C    17.5545  -19.1126
            13  C5a C    24.8252  -17.6924
            14  C5a C    22.4003  -17.6991
            15  N1b N    21.1860  -17.0025
            16  N1b N    23.6108  -16.9958
            17  O5a O    24.8291  -19.0925
            18  O5a O    22.4042  -19.0991
            19  X   F    24.8174  -14.8924
            20  X   F    27.2540  -19.0857
            21  X   Cl   16.3440  -19.8160
BOND        22
            1     1   4 2
            2     1   5 1
            3     2   6 2
            4     2   9 1
            5     3   7 1
            6     3   9 2
            7     4  10 1
            8     5  11 2
            9     6  12 1
            10    7  12 2
            11    8  10 2
            12    8  11 1
            13    8  13 1
            14    9  15 1
            15   10  19 1
            16   11  20 1
            17   12  21 1
            18   13  16 1
            19   13  17 2
            20   14  15 1
            21   14  16 1
            22   14  18 2


entry: C14428
name: --- - Thiobencarb - S-4-Chlorobenzyl diethylthiocarbamate
formula: C12H16ClNOS
kcf:
ATOM        16
            1   C8x C    25.4800  -16.1000
            2   C8x C    24.2900  -18.2000
            3   C8x C    26.7400  -16.7300
            4   C8x C    25.5500  -18.9000
            5   C8y C    24.2900  -16.8000
            6   C8y C    26.7400  -18.1300
            7   C5a C    20.6500  -16.1700
            8   C1a C    17.0100  -16.9400
            9   C1a C    18.2700  -19.0400
            10  C1b C    23.0300  -16.1000
            11  C1b C    18.2000  -16.2400
            12  C1b C    19.4600  -18.3400
            13  N1c N    19.4600  -16.9400
            14  O5a O    20.6500  -14.7700
            15  S2a S    21.8400  -16.8700
            16  X   Cl   28.0000  -18.8300
BOND        16
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5  10 1
            8     6  16 1
            9     7  13 1
            10    7  14 2
            11    7  15 1
            12    8  11 1
            13    9  12 1
            14   10  15 1
            15   11  13 1
            16   12  13 1


entry: C14429
name: --- - Phenthoate - Fenthoate
formula: C12H17O4PS2
kcf:
ATOM        19
            1   C1c C    13.6379  -11.0208
            2   S2a S    13.6379  -12.3600
            3   C8y C    12.4792  -10.3512
            4   C7a C    14.7966  -10.3512
            5   P1a P    13.6789  -13.7981
            6   O7a O    15.9555  -11.0208
            7   O7a O    14.7966   -9.0061
            8   O2b O    15.0297  -13.7981
            9   O2b O    13.6789  -15.3528
            10  S0  S    11.9845  -13.7981
            11  C1b C    17.1199  -10.3512
            12  C1a C    16.0429  -12.6453
            13  C1a C    15.0240  -16.1215
            14  C1a C    18.2786  -11.0208
            15  C8x C    12.4796   -8.9601
            16  C8x C    11.2673   -8.2598
            17  C8x C    10.0547   -8.9595
            18  C8x C    10.0543  -10.3506
            19  C8x C    11.2666  -11.0509
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14    3  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    3  19 1


entry: C14430
name: --- - Dichlorvos - 2,2-Dichloroethenyl dimethyl phosphate
formula: C4H7Cl2O4P
kcf:
ATOM        11
            1   O2b O    27.0200  -13.7200
            2   P1b P    27.0200  -15.0500
            3   O2b O    28.2800  -15.0500
            4   O2b O    27.0200  -16.5200
            5   O3b O    25.4100  -15.0500
            6   C1a C    28.2800  -17.2200
            7   C2c C    30.3800  -13.8600
            8   C2b C    28.9800  -13.8600
            9   X   Cl   31.0100  -12.7400
            10  X   Cl   31.0800  -15.1200
            11  C1a C    25.8300  -13.0200
BOND        10
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1


entry: C14431
name: --- - Methidathion
formula: C6H11N2O4PS3
kcf:
ATOM        16
            1   N5x N    16.6136  -13.6707
            2   N4y N    16.6196  -12.2686
            3   C1b C    17.8264  -11.5679
            4   S2a S    19.0312  -12.2583
            5   P1a P    20.2430  -11.5608
            6   O2b O    20.2430  -10.1658
            7   C1a C    19.0312   -9.4683
            8   O2b O    21.4549  -12.2512
            9   C1a C    21.4549  -13.6462
            10  S0  S    21.4549  -10.8493
            11  C8y C    15.2879  -11.8297
            12  S2x S    14.4590  -12.9606
            13  C8y C    15.2783  -14.0984
            14  O5x O    14.8586  -10.4888
            15  O2a O    14.8464  -15.4075
            16  C1a C    13.4711  -15.6934
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     5   8 1
            8     8   9 1
            9     5  10 2
            10    2  11 1
            11   11  12 1
            12   12  13 1
            13    1  13 2
            14   11  14 2
            15   13  15 1
            16   15  16 1


entry: C14432
name: --- - Thiophanate-methyl - 1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene
formula: C12H14N4O4S2
kcf:
ATOM        22
            1   C8x C    17.4300  -18.2700
            2   C8x C    17.4300  -19.6700
            3   C8x C    18.6424  -20.3700
            4   C8y C    19.8549  -19.6700
            5   C8y C    19.8549  -18.2700
            6   C8x C    18.6424  -17.5700
            7   N1b N    21.0860  -17.5590
            8   N1b N    21.0860  -20.3810
            9   C2c C    21.0857  -21.7699
            10  C2c C    21.0857  -16.1701
            11  S0  S    19.8614  -15.4634
            12  N1b N    22.2862  -15.4766
            13  C7a C    23.4762  -16.1635
            14  O7a O    24.6660  -15.4762
            15  C1a C    25.8563  -16.1632
            16  S0  S    19.8614  -22.4766
            17  N1b N    22.2862  -22.4634
            18  C7a C    23.4762  -21.7766
            19  O7a O    24.6660  -22.4639
            20  C1a C    25.8563  -21.7768
            21  O7a O    23.4765  -17.5697
            22  O7a O    23.4766  -20.3703
BOND        22
            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     5   7 1
            8     4   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 2
            17    9  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  21 2
            22   18  22 2


entry: C14433
name: --- - Bendiocarb - 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate
formula: C11H13NO4
kcf:
ATOM        16
            1   C8y C    14.0740  -13.4528
            2   C8x C    14.0899  -16.2565
            3   C8x C    12.8780  -15.5660
            4   C8x C    12.8700  -14.1640
            5   O7a O    14.0669  -12.0504
            6   C7a C    12.8621  -11.3529
            7   N1b N    11.6502  -12.0504
            8   O7a O    12.8621   -9.9507
            9   C1a C    11.6502  -13.4528
            10  C8y C    15.2310  -15.5523
            11  C8y C    15.2865  -14.1548
            12  O2x O    16.6115  -13.7044
            13  C1z C    17.4471  -14.8278
            14  O2x O    16.6347  -15.9681
            15  C1a C    18.8493  -14.8134
            16  C1a C    17.8156  -16.1797
BOND        17
            1     6   7 1
            2     7   9 1
            3     2   3 2
            4     3   4 1
            5     4   1 2
            6     5   1 1
            7     1  11 1
            8     5   6 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  10 1
            14   13  15 1
            15   10   2 1
            16   13  16 1
            17    6   8 2


entry: C14434
name: --- - EPN - O-Ethyl O-p-nitrophenyl phenylphosphorothioate
formula: C14H14NO4PS
kcf:
ATOM        21
            1   P1a P    11.9006  -21.2182
            2   O2b O    13.1117  -20.5194
            3   C8y C    10.6836  -20.5194
            4   O2b O    11.9006  -22.6157
            5   S0  S    10.9164  -22.2081
            6   C8y C    13.1117  -19.1161
            7   C1b C    13.1177  -23.3203
            8   C8x C    11.8949  -18.4114
            9   C8x C    14.3230  -18.4114
            10  C1a C    13.1177  -24.7178
            11  C8x C    11.8949  -17.0140
            12  C8x C    14.3230  -17.0140
            13  C8y C    13.1117  -16.3152
            14  N2b N    13.1117  -14.9176 #+
            15  O3a O    11.9006  -14.2130
            16  O0  O    14.3288  -14.2130 #-
            17  C8x C    10.6800  -19.1103
            18  C8x C     9.4658  -18.4134
            19  C8x C     8.2552  -19.1164
            20  C8x C     8.2587  -20.5255
            21  C8x C     9.4729  -21.2224
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 2
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   12  13 2
            17    3  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22    3  21 2


entry: C14435
name: --- - Benzo[e]pyrene - 1,2-Benzpyrene
formula: C20H12
kcf:
ATOM        20
            1   C8x C    19.3900  -18.4100
            2   C8x C    19.3900  -19.8100
            3   C8x C    20.6024  -20.5100
            4   C8y C    21.8149  -19.8100
            5   C8y C    21.8149  -18.4100
            6   C8y C    20.6024  -17.7100
            7   C8y C    23.0273  -17.7100
            8   C8y C    23.0273  -16.3100
            9   C8y C    21.8149  -15.6100
            10  C8y C    20.6024  -16.3100
            11  C8x C    23.0273  -20.5100
            12  C8x C    24.2397  -19.8100
            13  C8y C    24.2397  -18.4100
            14  C8x C    25.4522  -17.7100
            15  C8x C    25.4522  -16.3100
            16  C8x C    24.2397  -15.6100
            17  C8x C    21.8149  -14.2100
            18  C8x C    20.6025  -13.5100
            19  C8x C    19.3900  -14.2100
            20  C8x C    19.3900  -15.6100
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1
            20    9  17 1
            21   17  18 2
            22   18  19 1
            23   19  20 2
            24   10  20 1


entry: C14436
name: --- - Edifenphos - EDDP - O-Ethyl-S,S-diphenyl dithiophosphate
formula: C14H15O2PS2
kcf:
ATOM        19
            1   P1a P    13.2300  -12.6000
            2   O3b O    13.2300  -14.0000
            3   S2a S    11.8300  -12.6000
            4   S2a S    14.6300  -12.6000
            5   O2b O    13.2300  -11.2000
            6   C8y C    11.1300  -13.8124
            7   C8y C    15.3300  -13.8124
            8   C8x C     9.7302  -13.8124
            9   C8x C     9.0302  -15.0249
            10  C8x C     9.7302  -16.2373
            11  C8x C    11.1300  -16.2373
            12  C8x C    11.8300  -15.0249
            13  C8x C    14.6396  -15.0079
            14  C8x C    15.3395  -16.2204
            15  C8x C    16.7395  -16.2206
            16  C8x C    17.4299  -15.0251
            17  C8x C    16.7300  -13.8126
            18  C1b C    14.4424  -10.5000
            19  C1a C    15.6379  -11.1904
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    6  12 1
            13    7  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    7  17 1
            19    5  18 1
            20   18  19 1


entry: C14437
name: --- - 2-Mercaptobenzothiazole - Captax
formula: C7H5NS2
kcf:
ATOM        10
            1   C8x C    19.4329  -18.7471
            2   C8x C    19.4329  -17.3428
            3   C8x C    20.6266  -16.6406
            4   C8y C    21.8906  -17.3428
            5   C8y C    21.8906  -18.7471
            6   C8x C    20.6266  -19.4493
            7   S2x S    23.2247  -16.9214
            8   C8y C    23.9971  -18.0449
            9   N5x N    23.2247  -19.1685
            10  S1a S    25.4015  -18.0449
BOND        11
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1


entry: C14438
name: --- - Captan
formula: C9H8Cl3NO2S
kcf:
ATOM        16
            1   C2x C    13.5100  -17.1500
            2   C2x C    13.5100  -18.5500
            3   C1x C    14.7224  -19.2500
            4   C1y C    15.9349  -18.5500
            5   C1y C    15.9349  -17.1500
            6   C1x C    14.7224  -16.4500
            7   C5x C    17.2664  -18.9826
            8   N1y N    18.0893  -17.8500
            9   C5x C    17.2664  -16.7174
            10  O5x O    17.6975  -15.3906
            11  O5x O    17.6975  -20.3094
            12  S2a S    19.4600  -17.8500
            13  C1d C    20.1600  -19.0624
            14  X   Cl   21.5598  -19.0624
            15  X   Cl   19.4696  -20.2579
            16  X   Cl   20.8503  -20.2580
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    7  11 2
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1


entry: C14439
name: --- - Tributyl phosphate - TBP
formula: C12H27O4P
kcf:
ATOM        17
            1   P1b P    15.3300  -14.0000
            2   O3b O    15.3300  -12.6000
            3   O2b O    13.9300  -14.0000
            4   O2b O    15.3300  -15.4000
            5   O2b O    16.7300  -14.0000
            6   C1b C    17.9424  -13.3000
            7   C1b C    19.1549  -14.0000
            8   C1b C    20.3673  -13.3000
            9   C1a C    21.5797  -14.0000
            10  C1b C    12.7176  -13.3000
            11  C1b C    11.5051  -14.0000
            12  C1b C    10.2927  -13.3000
            13  C1a C     9.0803  -14.0000
            14  C1b C    14.6300  -16.6124
            15  C1b C    15.3300  -17.8249
            16  C1b C    14.6300  -19.0373
            17  C1a C    15.3300  -20.2497
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     3  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    4  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1


entry: C14440
name: --- - 1,4-Dioxane - p-Dioxane
formula: C4H8O2
kcf:
ATOM        6
            1   C1x C    22.0500  -15.8200
            2   C1x C    22.0500  -17.2200
            3   O2x O    23.2624  -17.9200
            4   C1x C    24.4749  -17.2200
            5   C1x C    24.4749  -15.8200
            6   O2x O    23.2624  -15.1200
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1


entry: C14441
name: --- - 16-Ketoestrone - 3-Hydroxy-1,3,5(10)-estratriene-16,17-dione
formula: C18H20O3
kcf:
ATOM        21
            1   C8x C    18.2972  -19.1093
            2   C8y C    18.2972  -20.4695
            3   C8x C    19.4751  -21.1495
            4   C8y C    20.6530  -20.4695
            5   C8y C    20.6530  -19.1093
            6   C8x C    19.4751  -18.4293
            7   C1x C    21.8309  -21.1495
            8   C1x C    23.0088  -20.4695
            9   C1y C    23.0088  -19.1093
            10  C1y C    21.8309  -18.4293
            11  C1y C    24.1868  -18.4293
            12  C1z C    24.1868  -17.0691
            13  C1x C    23.0088  -16.3891
            14  C1x C    21.8309  -17.0691
            15  C1x C    26.5425  -18.4293
            16  C5x C    26.5425  -17.0691
            17  C5x C    25.3646  -16.3891
            18  C1a C    24.2138  -15.7091
            19  O5x O    25.3698  -15.0290
            20  O1a O    17.0777  -21.1738
            21  O5x O    27.7409  -16.3773
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1
            24   16  21 2


entry: C14442
name: --- - Fenitrothion - O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate - MEP
formula: C9H12NO5PS
kcf:
ATOM        17
            1   P1a P    23.0306  -19.8182
            2   O2b O    24.2417  -19.1194
            3   O2b O    21.8136  -19.1194
            4   O2b O    23.0306  -21.2157
            5   S0  S    22.0464  -20.8081
            6   C8y C    24.2417  -17.7161
            7   C1a C    20.6082  -19.8182
            8   C1a C    24.2477  -21.9203
            9   C8x C    23.0249  -17.0114
            10  C8x C    25.4530  -17.0114
            11  C8x C    23.0249  -15.6140
            12  C8y C    25.4530  -15.6140
            13  C8y C    24.2417  -14.9152
            14  N2b N    24.2417  -13.5176 #+
            15  O3a O    23.0306  -12.8130
            16  O0  O    25.4588  -12.8130 #-
            17  C1a C    26.6872  -14.9010
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   12  13 2
            17   12  17 1


entry: C14443
name: --- - 3,3'-Dimethylbenzidine - 3,3'-Dimethyl-4,4'-diaminobiphenyl - o-Tolidine
formula: C14H16N2
kcf:
ATOM        16
            1   C8x C    18.3400  -18.7600
            2   C8y C    18.3400  -20.1600
            3   C8y C    19.5524  -20.8600
            4   C8x C    20.7649  -20.1600
            5   C8y C    20.7649  -18.7600
            6   C8x C    19.5524  -18.0600
            7   C8y C    21.9960  -18.0490
            8   C8x C    23.2012  -18.7447
            9   C8x C    24.4135  -18.0446
            10  C8y C    24.4135  -16.6446
            11  C8y C    23.2083  -15.9489
            12  C8x C    21.9959  -16.6490
            13  N1a N    17.1276  -20.8600
            14  N1a N    25.6314  -15.9412
            15  C1a C    23.2085  -14.5604
            16  C1a C    19.5524  -22.2598
BOND        17
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   10  14 1
            16   11  15 1
            17    3  16 1


entry: C14444
name: --- - 2-Aminoanthraquinone
formula: C14H9NO2
kcf:
ATOM        17
            1   C8y C    23.0460  -17.3668
            2   C8y C    23.0401  -18.7704
            3   C5x C    21.8346  -16.6679
            4   C8x C    24.2632  -16.6739
            5   C5x C    21.8346  -19.4693
            6   C8x C    24.2515  -19.4750
            7   C8y C    20.6174  -17.3668
            8   O5x O    21.8405  -15.2704
            9   C8y C    25.4745  -17.3785
            10  C8y C    20.6174  -18.7704
            11  O5x O    21.8405  -20.8728
            12  C8x C    25.4687  -18.7762
            13  C8x C    19.4119  -16.6679
            14  C8x C    19.4119  -19.4693
            15  C8x C    18.2006  -17.3668
            16  C8x C    18.2006  -18.7704
            17  N1a N    26.7016  -16.6761
BOND        19
            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     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 2
            15   14  16 2
            16    7  10 2
            17    9  12 1
            18   15  16 1
            19    9  17 1


entry: C14445
name: --- - Tris(2-chloroethyl)phosphate
formula: C6H12Cl3O4P
kcf:
ATOM        14
            1   P1b P    22.4001  -15.6801
            2   O3b O    22.4001  -14.2801
            3   O2b O    21.0001  -15.6801
            4   O2b O    22.4001  -17.0801
            5   O2b O    23.8001  -15.6801
            6   C1b C    25.0125  -14.9801
            7   C1b C    26.2250  -15.6801
            8   X   Cl   27.4374  -14.9801
            9   C1b C    19.7877  -14.9801
            10  C1b C    18.5752  -15.6801
            11  C1b C    21.7001  -18.2925
            12  C1b C    22.4001  -19.5050
            13  X   Cl   17.3440  -14.9690
            14  X   Cl   21.6891  -20.7361
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1
            9     9  10 1
            10    4  11 1
            11   11  12 1
            12   10  13 1
            13   12  14 1


entry: C14446
name: --- - Tris(butoxyethyl)phosphate
formula: C18H39O7P
kcf:
ATOM        26
            1   P1b P    22.4167  -16.2027
            2   O3b O    22.4167  -14.8060
            3   O2b O    21.0200  -16.2027
            4   O2b O    22.4167  -17.5994
            5   O2b O    23.8133  -16.2027
            6   C1b C    25.0228  -15.5044
            7   C1b C    26.2325  -16.2027
            8   O2a O    27.4420  -15.5044
            9   C1b C    19.8105  -15.5044
            10  C1b C    18.6009  -16.2027
            11  C1b C    21.7183  -18.8089
            12  C1b C    22.4167  -20.0185
            13  O2a O    17.3726  -15.4933
            14  O2a O    21.7074  -21.2466
            15  C1b C    28.6380  -16.1945
            16  C1b C    29.8547  -15.4916
            17  C1b C    31.0319  -16.1709
            18  C1a C    32.2280  -15.4798
            19  C1b C    22.4200  -22.4807
            20  C1b C    21.7199  -23.6937
            21  C1b C    22.4007  -24.8720
            22  C1a C    21.7103  -26.0683
            23  C1b C    16.1609  -16.1926
            24  C1b C    14.9458  -15.4909
            25  C1b C    13.7679  -16.1707
            26  C1a C    12.5720  -15.4798
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1
            9     9  10 1
            10    4  11 1
            11   11  12 1
            12   10  13 1
            13   12  14 1
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   13  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1


entry: C14447
name: --- - 2-Methylpyridine - 2-Picoline
formula: C6H7N
kcf:
ATOM        7
            1   C8x C    17.2200  -19.0400
            2   C8x C    17.2200  -20.4400
            3   C8x C    18.4324  -21.1400
            4   C8x C    19.6449  -20.4400
            5   C8y C    19.6449  -19.0400
            6   N5x N    18.4324  -18.3400
            7   C1a C    20.8760  -18.3290
BOND        7
            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     5   7 1


entry: C14448
name: --- - Glyoxal - Oxalaldehyde - 1,2-Ethanedione
formula: C2H2O2
kcf:
ATOM        4
            1   C4a C    21.8405  -17.7107
            2   C4a C    23.0530  -18.4107
            3   O4a O    21.8405  -16.3106
            4   O4a O    23.0531  -19.8106
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 2


entry: C14449
name: --- - Epichlorohydrin - 1-Chloro-2,3-epoxypropane
formula: C3H5ClO
kcf:
ATOM        5
            1   C1y C    11.3798  -15.3903
            2   O2x O    10.1645  -16.0898
            3   C1x C    10.1727  -14.6831
            4   C1b C    12.5879  -14.6909
            5   X   Cl   13.7961  -15.3903
BOND        5
            1     1   3 1
            2     3   2 1
            3     1   4 1
            4     1   2 1
            5     4   5 1


entry: C14450
name: --- - 4-Chloroaniline - 1-Amino-4-chlorobenzene
formula: C6H6ClN
kcf:
ATOM        8
            1   C8x C    13.5800  -17.9900
            2   C8x C    13.5800  -19.3900
            3   C8y C    14.7924  -20.0900
            4   C8x C    16.0049  -19.3900
            5   C8x C    16.0049  -17.9900
            6   C8y C    14.7924  -17.2900
            7   N1a N    14.7924  -15.8902
            8   X   Cl   14.7924  -21.4898
BOND        8
            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     6   7 1
            8     3   8 1


entry: C14451
name: --- - 4-Chlorotoluene
formula: C7H7Cl
kcf:
ATOM        8
            1   C8x C    21.2104  -17.3606
            2   C8x C    21.2104  -18.7606
            3   C8y C    22.4229  -19.4606
            4   C8x C    23.6354  -18.7606
            5   C8x C    23.6354  -17.3606
            6   C8y C    22.4229  -16.6605
            7   C1a C    22.4229  -15.2607
            8   X   Cl   22.4229  -20.8605
BOND        8
            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     6   7 1
            8     3   8 1


entry: C14452
name: --- - Morpholine - Tetrahydro-1,4-oxazine
formula: C4H9NO
kcf:
ATOM        6
            1   C1x C    16.2400  -18.4100
            2   C1x C    16.2400  -17.0100
            3   N1x N    17.4300  -16.3100
            4   C1x C    18.6900  -17.0100
            5   C1x C    18.6900  -18.4100
            6   O2x O    17.4300  -19.1100
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1


entry: C14453
name: --- - 4-Bromophenol
formula: C6H5BrO
kcf:
ATOM        8
            1   C8x C    16.8700  -17.9900
            2   C8x C    16.8700  -19.3900
            3   C8y C    18.0824  -20.0900
            4   C8x C    19.2949  -19.3900
            5   C8x C    19.2949  -17.9900
            6   C8y C    18.0824  -17.2900
            7   O1a O    18.0824  -15.8902
            8   X   Br   18.0824  -21.4898
BOND        8
            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     6   7 1
            8     3   8 1


entry: C14454
name: --- - 2,4,6-Tribromophenol
formula: C6H3Br3O
kcf:
ATOM        10
            1   C8y C    21.2105  -17.3606
            2   C8x C    21.2105  -18.7606
            3   C8y C    22.4230  -19.4606
            4   C8x C    23.6355  -18.7606
            5   C8y C    23.6355  -17.3606
            6   C8y C    22.4230  -16.6605
            7   O1a O    22.4230  -15.2607
            8   X   Br   22.4230  -20.8605
            9   X   Br   24.8664  -16.6497
            10  X   Br   19.9974  -16.6602
BOND        10
            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     6   7 1
            8     3   8 1
            9     5   9 1
            10    1  10 1


entry: C14455
name: --- - N-Ethylaniline - N-Ethylbenzenamine
formula: C8H11N
kcf:
ATOM        9
            1   C8x C    16.5200  -18.9000
            2   C8x C    16.5200  -20.3000
            3   C8x C    17.7324  -21.0000
            4   C8x C    18.9449  -20.3000
            5   C8x C    18.9449  -18.9000
            6   C8y C    17.7324  -18.2000
            7   N1b N    17.7324  -16.8002
            8   C1b C    18.9280  -16.1098
            9   C1a C    20.1152  -16.7952
BOND        9
            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     6   7 1
            8     7   8 1
            9     8   9 1


entry: C14456
name: --- - 4-Chloronitrobenzene - 1-Chloro-4-nitrobenzene
formula: C6H4ClNO2
kcf:
ATOM        10
            1   C8x C    17.0800  -17.4300
            2   C8x C    17.0800  -16.0300
            3   C8y C    18.2700  -15.3300
            4   C8x C    19.5300  -16.0300
            5   C8x C    19.5300  -17.4300
            6   C8y C    18.2700  -18.1300
            7   N2b N    18.2700  -19.5300 #+
            8   X   Cl   18.2700  -13.9300
            9   O3a O    17.0800  -20.2300
            10  O0  O    19.4600  -20.2300 #-
BOND        10
            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     6   7 1
            8     3   8 1
            9     7   9 2
            10    7  10 1


entry: C14457
name: --- - Simetryn - 2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine
formula: C8H15N5S
kcf:
ATOM        14
            1   C8y C    23.6337  -19.4905
            2   N5x N    22.4226  -20.1926
            3   N5x N    23.6337  -18.0922
            4   N1b N    24.8449  -20.1868
            5   C8y C    21.2055  -19.4905
            6   C8y C    22.4226  -17.3901
            7   C1b C    26.0560  -19.4905
            8   N5x N    21.2055  -18.0922
            9   N1b N    19.9944  -20.1926
            10  S2a S    22.4226  -15.9916
            11  C1a C    27.2670  -20.1868
            12  C1b C    18.7832  -19.4905
            13  C1a C    17.5723  -20.1926
            14  C1a C    23.6312  -15.2936
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13    6   8 1
            14   10  14 1


entry: C14458
name: --- - Dihydrogenistein - 4',5,7-Trihydroxyisoflavan-4-one
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C    12.1800  -15.8900
            2   C8x C    12.1800  -17.2900
            3   C8y C    13.3924  -17.9900
            4   C8y C    14.6049  -17.2900
            5   C8y C    14.6049  -15.8900
            6   C8x C    13.3924  -15.1900
            7   C5x C    15.8173  -17.9900
            8   C1y C    17.0297  -17.2900
            9   C1x C    17.0297  -15.8900
            10  O2x O    15.8173  -15.1900
            11  C8y C    18.2273  -17.9815
            12  C8x C    18.2273  -19.3897
            13  C8x C    19.4398  -20.0897
            14  C8y C    20.6522  -19.3897
            15  C8x C    20.6522  -17.9815
            16  C8x C    19.4397  -17.2815
            17  O1a O    21.8631  -20.0888
            18  O5x O    15.8173  -19.3900
            19  O1a O    13.3924  -19.3898
            20  O1a O    10.9676  -15.1900
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20    7  18 2
            21    3  19 1
            22    1  20 1


entry: C14459
name: --- - 2-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    23.4090  -18.1525
            2   C8y C    24.6004  -17.4516
            3   C8y C    22.2175  -17.4516
            4   C8y C    23.4090  -19.5542
            5   C8y C    24.6004  -16.0499
            6   C8y C    25.8620  -18.1525
            7   C8y C    20.9559  -18.1525
            8   C8x C    22.2175  -16.0499
            9   C8x C    22.2175  -20.2551
            10  C8x C    24.6004  -20.2551
            11  C8x C    23.4090  -15.3490
            12  C8x C    25.8620  -15.3490
            13  C8x C    25.8620  -19.5542
            14  C8x C    27.0535  -17.4516
            15  C8y C    20.9560  -19.5542
            16  C8x C    19.7645  -17.4516
            17  C8y C    27.0535  -16.0499
            18  C8x C    19.7645  -20.2551
            19  C8x C    18.5730  -18.1525
            20  C8x C    18.5730  -19.5542
            21  O1a O    28.2449  -15.3490
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   17  21 1


entry: C14460
name: --- - 2-Hydroxyfluorene - Fluoren-2-ol
formula: C13H10O
kcf:
ATOM        14
            1   C8x C    13.2300  -15.5400
            2   C8x C    13.2300  -14.1400
            3   C8x C    14.4200  -13.4400
            4   C8y C    15.6800  -14.1400
            5   C8y C    15.6800  -15.5400
            6   C8x C    14.4200  -16.2400
            7   C8y C    18.0600  -14.1400
            8   C8y C    18.0600  -15.5400
            9   C1x C    16.8700  -16.2400
            10  C8x C    19.3200  -13.4400
            11  C8x C    20.5100  -14.1400
            12  C8y C    20.5100  -15.5400
            13  C8x C    19.3200  -16.2400
            14  O1a O    21.7253  -16.2351
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
            16   12  14 1


entry: C14461
name: --- - 3-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    23.3800  -18.1300
            2   C8y C    24.5700  -17.4300
            3   C8y C    22.1900  -17.4300
            4   C8y C    23.3800  -19.5300
            5   C8y C    24.5700  -16.0300
            6   C8y C    25.8300  -18.1300
            7   C8y C    20.9300  -18.1300
            8   C8x C    22.1900  -16.0300
            9   C8x C    22.1900  -20.2300
            10  C8x C    24.5700  -20.2300
            11  C8x C    23.3800  -15.3300
            12  C8x C    25.8300  -15.3300
            13  C8x C    25.8300  -19.5300
            14  C8y C    27.0200  -17.4300
            15  C8y C    20.9300  -19.5300
            16  C8x C    19.7400  -17.4300
            17  C8x C    27.0200  -16.0300
            18  C8x C    19.7400  -20.2300
            19  C8x C    18.5500  -18.1300
            20  C8x C    18.5500  -19.5300
            21  O1a O    28.2100  -18.1300
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   14  21 1


entry: C14462
name: --- - 3,4-Dichlorophenol
formula: C6H4Cl2O
kcf:
ATOM        9
            1   C8x C    15.1200  -18.0600
            2   C8x C    15.1200  -19.4600
            3   C8y C    16.3324  -20.1600
            4   C8y C    17.5449  -19.4600
            5   C8x C    17.5449  -18.0600
            6   C8y C    16.3324  -17.3600
            7   O1a O    16.3324  -15.9602
            8   X   Cl   18.7760  -20.1710
            9   X   Cl   16.3324  -21.5598
BOND        9
            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     6   7 1
            8     4   8 1
            9     3   9 1


entry: C14463
name: --- - (R)-3-Hydroxy-3-methyl-2-oxopentanoate
formula: C6H10O4
kcf:
ATOM        10
            1   C1d C    21.4900  -15.7500
            2   C5a C    22.6800  -16.4500
            3   C1b C    20.3000  -16.4500
            4   C1a C    22.1200  -14.5600
            5   O1a O    20.7200  -14.5600
            6   C6a C    23.9400  -15.7500
            7   O5a O    22.6800  -17.9900
            8   C1a C    19.1100  -15.7500
            9   O6a O    25.1300  -16.4500
            10  O6a O    23.9400  -14.3500
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     6  10 2


entry: C14464
name: --- - 4-n-Butylphenol - p-Hydroxybutylbenzene
formula: C10H14O
kcf:
ATOM        11
            1   C8x C    23.5427   -7.2880
            2   C8x C    24.7797   -9.3816
            3   C8x C    22.4041   -8.0024
            4   C8x C    23.5712  -10.0960
            5   C8y C    24.7654   -7.9776
            6   C8y C    22.4181   -9.4062
            7   C1b C    25.9742   -7.2632
            8   C1b C    27.1971   -7.9531
            9   C1b C    28.4058   -7.2387
            10  O1a O    21.1394  -10.1205
            11  C1a C    29.6235   -7.9252
BOND        11
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6  10 1
            9     7   8 1
            10    8   9 1
            11    9  11 1


entry: C14465
name: --- - 4-n-Hexylphenol
formula: C12H18O
kcf:
ATOM        13
            1   C8x C    18.1527  -16.6680
            2   C8x C    19.3897  -18.7616
            3   C8x C    17.0141  -17.3824
            4   C8x C    18.1812  -19.4760
            5   C8y C    19.3754  -17.3576
            6   C8y C    17.0281  -18.7862
            7   C1b C    20.5842  -16.6432
            8   C1b C    21.8071  -17.3331
            9   C1a C    26.6704  -17.2836
            10  C1b C    23.0158  -16.6187
            11  C1b C    25.4474  -16.5940
            12  C1b C    24.2387  -17.3083
            13  O1a O    15.7494  -19.5005
BOND        13
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6  13 1
            9     7   8 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   11  12 1


entry: C14466
name: --- - 4-n-Pentylphenol - p-Amylphenol
formula: C11H16O
kcf:
ATOM        12
            1   C8x C    18.1527  -16.6680
            2   C8x C    19.3897  -18.7616
            3   C8x C    17.0141  -17.3824
            4   C8x C    18.1812  -19.4760
            5   C8y C    19.3754  -17.3576
            6   C8y C    17.0281  -18.7862
            7   C1b C    20.5842  -16.6432
            8   C1b C    21.8071  -17.3331
            9   C1b C    23.0158  -16.6187
            10  C1a C    25.4474  -16.5940
            11  C1b C    24.2387  -17.3083
            12  O1a O    15.7494  -19.5005
BOND        12
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6  12 1
            9     7   8 1
            10    8   9 1
            11    9  11 1
            12   10  11 1


entry: C14467
name: --- - cis-1,2-Diphenylcyclobutane
formula: C16H16
kcf:
ATOM        16
            1   C1x C    17.8500  -18.2700
            2   C1y C    17.8500  -19.6700
            3   C1y C    19.2500  -19.6700
            4   C1x C    19.2500  -18.2700
            5   C8x C    14.2100  -20.3700
            6   C8x C    14.2100  -21.7700
            7   C8x C    15.4000  -22.4700
            8   C8x C    16.6600  -21.7700
            9   C8y C    16.6600  -20.3700
            10  C8x C    15.4000  -19.6700
            11  C8x C    22.8900  -20.3700
            12  C8x C    22.8900  -21.7700
            13  C8x C    21.7000  -22.4700
            14  C8x C    20.4400  -21.7700
            15  C8y C    20.4400  -20.3700
            16  C8x C    21.7000  -19.6700
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    2   9 1 #Up
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    3  15 1 #Up


entry: C14468
name: --- - Diisopropyl phthalate
formula: C14H18O4
kcf:
ATOM        18
            1   C8x C    13.7900  -12.6000
            2   C8x C    13.7900  -14.0000
            3   C8x C    15.0024  -14.7000
            4   C8y C    16.2149  -14.0000
            5   C8y C    16.2149  -12.6000
            6   C8x C    15.0024  -11.9000
            7   C7a C    17.4460  -11.8890
            8   C7a C    17.4460  -14.7110
            9   O7a O    18.6512  -12.5847
            10  O7a O    18.6512  -14.0153
            11  O7a O    17.4457  -10.5001
            12  O7a O    17.4457  -16.0999
            13  C1c C    19.8335  -11.9019
            14  C1c C    19.8335  -14.6981
            15  C1a C    21.0275  -12.5912
            16  C1a C    19.8335  -10.5002
            17  C1a C    21.0275  -14.0088
            18  C1a C    19.8335  -16.0998
BOND        18
            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     5   7 1
            8     4   8 1
            9     7   9 1
            10    8  10 1
            11    7  11 2
            12    8  12 2
            13    9  13 1
            14   10  14 1
            15   13  15 1
            16   13  16 1
            17   14  17 1
            18   14  18 1


entry: C14469
name: --- - Di-n-propylphthalate
formula: C14H18O4
kcf:
ATOM        18
            1   C8x C    18.7473  -17.3424
            2   C8x C    18.7473  -18.7482
            3   C8x C    19.9647  -19.4511
            4   C8y C    21.1823  -18.7482
            5   C8y C    21.1823  -17.3424
            6   C8x C    19.9647  -16.6394
            7   C7a C    22.4185  -16.6284
            8   C7a C    22.4185  -19.4621
            9   O7a O    23.6287  -17.3270
            10  O7a O    23.6287  -18.7635
            11  O7a O    22.4182  -15.2337
            12  O7a O    22.4182  -20.8568
            13  C1b C    24.8159  -16.6414
            14  C1b C    24.8159  -19.4492
            15  C1b C    26.0149  -17.3335
            16  C1b C    26.0149  -18.7570
            17  C1a C    27.2473  -19.4688
            18  C1a C    27.2342  -16.6293
BOND        18
            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     5   7 1
            8     4   8 1
            9     7   9 1
            10    8  10 1
            11    7  11 2
            12    8  12 2
            13    9  13 1
            14   10  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   15  18 1


entry: C14470
name: --- - 3-Methylcholanthrene
formula: C21H16
kcf:
ATOM        21
            1   C8x C    18.7802  -17.3566
            2   C8y C    18.7802  -18.7585
            3   C8y C    19.9973  -19.4594
            4   C8x C    19.9973  -16.6556
            5   C8y C    21.2071  -17.3566
            6   C8y C    21.2012  -18.7585
            7   C8x C    22.4123  -19.4646
            8   C8y C    22.4244  -16.6609
            9   C8y C    23.6355  -17.3669
            10  C8y C    23.6927  -18.7653
            11  C8x C    24.8274  -19.4752
            12  C8x C    26.0446  -18.7872
            13  C8y C    26.0573  -17.3888
            14  C8y C    24.8527  -16.6789
            15  C8x C    17.5686  -19.4598
            16  C8x C    17.5701  -20.8598
            17  C8x C    18.7872  -21.5607
            18  C8x C    19.9989  -20.8594
            19  C1x C    24.4345  -15.0987
            20  C1x C    22.8354  -15.1498
            21  C1a C    27.2749  -16.7004
BOND        25
            1     9   8 2
            2     8   5 1
            3     5   4 2
            4     4   1 1
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   6 1
            15    6   7 1
            16    7  10 2
            17    2  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21    3  18 1
            22   14  19 1
            23   19  20 1
            24   20   8 1
            25   13  21 1


entry: C14471
name: --- - 4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl - 2,2',4',5,5'-pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8y C    19.3411  -19.0666
            2   C8y C    19.3411  -20.4677
            3   C8x C    20.5545  -21.1682
            4   C8y C    21.7680  -20.4677
            5   C8y C    21.7680  -19.0666
            6   C8x C    20.5545  -18.3662
            7   C8y C    22.9998  -18.3550
            8   C8x C    24.2061  -19.0513
            9   C8y C    25.4192  -18.3506
            10  C8y C    25.4192  -16.9495
            11  C8x C    24.2133  -16.2534
            12  C8y C    22.9997  -16.9540
            13  O1a O    26.6468  -16.2405
            14  X   Cl   18.1310  -21.1665
            15  X   Cl   21.8079  -16.2653
            16  X   Cl   26.6243  -19.0461
            17  X   Cl   23.0003  -21.1796
            18  X   Cl   18.1416  -18.3741
BOND        19
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    2  14 1
            16   12  15 1
            17    9  16 1
            18    4  17 1
            19    1  18 1


entry: C14472
name: --- - 4',5,6,7-Tetramethoxyflavone - Tetra-O-methylscutellarein
formula: C19H18O6
kcf:
ATOM        25
            1   C8y C    26.6177  -15.6194
            2   C8x C    26.6177  -16.9503
            3   C8x C    25.3569  -14.9190
            4   C8x C    25.4269  -17.7208
            5   C8x C    24.1661  -15.6194
            6   C8y C    18.1421  -17.8609
            7   C8x C    19.4029  -17.0904
            8   C8y C    19.4730  -19.9622
            9   C8x C    23.0454  -19.1217
            10  C8y C    24.1661  -17.0904
            11  C8y C    18.1421  -19.2618
            12  C8y C    20.6638  -17.7908
            13  C8y C    20.6638  -19.1917
            14  C8y C    21.8547  -19.8922
            15  C8y C    23.0454  -17.7908
            16  O2a O    17.0215  -20.0323
            17  O5x O    21.9247  -21.2231
            18  O2x O    21.7846  -17.0904
            19  O2a O    27.8186  -14.9126
            20  O2a O    16.9072  -17.1683
            21  O2a O    19.4652  -21.3480
            22  C1a C    15.7436  -19.4231
            23  C1a C    18.3508  -22.1046
            24  C1a C    16.9591  -15.7509
            25  C1a C    29.0139  -15.5897
BOND        27
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   7 2
            8     6  11 1
            9     7  12 1
            10    8  11 2
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   10  15 1
            15   11  16 1
            16   12  13 2
            17   12  18 1
            18   13  14 1
            19   14  17 2
            20   15  18 1
            21    1  19 1
            22    6  20 1
            23    8  21 1
            24   16  22 1
            25   21  23 1
            26   20  24 1
            27   19  25 1


entry: C14473
name: --- - 1(2H)-Phthalazinone - Phthalazin-1-one
formula: C8H6N2O
kcf:
ATOM        11
            1   C8x C    16.8700  -12.9500
            2   C8x C    16.8700  -14.3500
            3   C8x C    18.0824  -15.0500
            4   C8y C    19.2949  -14.3500
            5   C8y C    19.2949  -12.9500
            6   C8x C    18.0824  -12.2500
            7   C8x C    20.5073  -15.0500
            8   N5x N    21.7197  -14.3500
            9   N4x N    21.7197  -12.9500
            10  C8y C    20.5073  -12.2500
            11  O5x O    20.5073  -10.8500
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 2


entry: C14474
name: --- - Benzarone - 2-Ethyl-3-(4-hydroxybenzoyl)benzofuran
formula: C17H14O3
kcf:
ATOM        20
            1   C8y C    21.9722  -17.2606
            2   C8y C    19.5712  -17.2606
            3   C8y C    21.9664  -18.6535
            4   C5a C    23.0796  -16.5437
            5   C8y C    19.6295  -18.6477
            6   C8x C    18.3705  -16.5553
            7   O2x O    20.7717  -19.3587
            8   C1b C    23.1786  -19.3528
            9   C8y C    24.2336  -17.1906
            10  O5a O    23.0972  -15.3722
            11  C8x C    18.3531  -19.3354
            12  C8x C    17.1641  -17.2430
            13  C1a C    23.1786  -20.7457
            14  C8x C    24.2453  -18.5078
            15  C8x C    25.3641  -16.5203
            16  C8x C    17.1524  -18.6301
            17  C8x C    25.3991  -19.1547
            18  C8x C    26.5182  -17.1616
            19  C8y C    26.5415  -18.4787
            20  O1a O    27.7420  -19.1547
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   11  16 2
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    5   7 1
            21   12  16 1
            22   18  19 1


entry: C14475
formula: C21H32O2
name:
--- 
- Bolasterone
- 7alpha,17alpha-Dimethyltestosterone
- 17beta-Hydroxy-7alpha,17-dimethylandrost-4-en-3-one
- U19763

kcf:
ATOM        23
            1   C1x C    18.2972  -19.1093
            2   C5x C    18.2972  -20.4695
            3   C2x C    19.4751  -21.1495
            4   C2y C    20.6530  -20.4695
            5   C1z C    20.6530  -19.1093
            6   C1x C    19.4751  -18.4293
            7   C1x C    21.8309  -21.1495
            8   C1y C    23.0088  -20.4695
            9   C1y C    23.0088  -19.1093
            10  C1y C    21.8309  -18.4293
            11  C1y C    24.1868  -18.4293
            12  C1z C    24.1868  -17.0691
            13  C1x C    23.0088  -16.3891
            14  C1x C    21.8309  -17.0691
            15  C1x C    26.5425  -18.4293
            16  C1x C    26.5425  -17.0691
            17  C1z C    25.3646  -16.3891
            18  C1a C    24.2138  -15.7091
            19  O1a O    25.3698  -15.0290
            20  C1a C    24.2239  -21.1711
            21  O5x O    17.0777  -21.1739
            22  C1a C    20.6500  -17.7100
            23  C1a C    26.6700  -16.0300
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    8  20 1 #Down
            24    2  21 2
            25    5  22 1 #Up
            26   17  23 1 #Down


entry: C14476
name: --- - Xanthomicrol - 4',5-dihydroxy-6,7,8-trimethoxyflavone
formula: C18H16O7
kcf:
ATOM        25
            1   C8y C    26.6483  -15.2174
            2   C8x C    26.6483  -16.5498
            3   C8x C    25.3861  -14.5162
            4   C8x C    25.4562  -17.3212
            5   C8x C    24.1939  -15.2174
            6   C8y C    18.1630  -17.4615
            7   C8y C    19.4252  -16.6901
            8   C8y C    19.4954  -19.5652
            9   C8x C    23.0719  -18.7237
            10  C8y C    24.1939  -16.6901
            11  C8y C    18.1630  -18.8640
            12  C8y C    20.6876  -17.3913
            13  C8y C    20.6876  -18.7938
            14  C8y C    21.8798  -19.4951
            15  C8y C    23.0719  -17.3913
            16  O2a O    17.0411  -19.6354
            17  O5x O    21.9499  -20.8275
            18  O2x O    21.8097  -16.6901
            19  O1a O    27.8506  -14.5098
            20  O2a O    16.9267  -16.7681
            21  O1a O    19.4876  -20.9526
            22  C1a C    15.7617  -19.0255
            23  C1a C    16.9086  -15.3490
            24  O2a O    19.4648  -15.2615
            25  C1a C    20.5892  -14.5376
BOND        27
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   7 2
            8     6  11 1
            9     7  12 1
            10    8  11 2
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   10  15 1
            15   11  16 1
            16   12  13 2
            17   12  18 1
            18   13  14 1
            19   14  17 2
            20   15  18 1
            21    1  19 1
            22    6  20 1
            23    8  21 1
            24   16  22 1
            25   20  23 1
            26    7  24 1
            27   24  25 1


entry: C14477
name: --- - 3,3-Difluoro-5alpha-androstan-17beta-yl acetate - 3,3-Difluoroandrostane-17-ol acetate
formula: C21H32F2O2
kcf:
ATOM        25
            1   C1x C    18.2972  -19.1093
            2   C1z C    18.2972  -20.4695
            3   C1x C    19.4751  -21.1495
            4   C1y C    20.6530  -20.4695
            5   C1z C    20.6530  -19.1093
            6   C1x C    19.4751  -18.4293
            7   C1x C    21.8309  -21.1495
            8   C1x C    23.0088  -20.4695
            9   C1y C    23.0088  -19.1093
            10  C1y C    21.8309  -18.4293
            11  C1y C    24.1868  -18.4293
            12  C1z C    24.1868  -17.0691
            13  C1x C    23.0088  -16.3891
            14  C1x C    21.8309  -17.0691
            15  C1x C    26.5425  -18.4293
            16  C1x C    26.5425  -17.0691
            17  C1y C    25.3646  -16.3891
            18  C1a C    24.2138  -15.7091
            19  O7a O    25.3698  -15.0290
            20  X   F    16.8700  -20.4400
            21  X   F    17.6400  -21.6300
            22  C1a C    20.6500  -17.7100
            23  C7a C    26.5534  -14.3517
            24  O7a O    27.7448  -15.0459
            25  C1a C    26.5590  -12.9503
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1
            24    2  21 1
            25    5  22 1 #Up
            26   19  23 1
            27   23  24 2
            28   23  25 1


entry: C14478
name: --- - 21-Deoxycortisone - 17alpha-Hydroxypregn-4-ene-3,11,20-trione
formula: C21H28O4
kcf:
ATOM        25
            1   C1x C    18.4184  -19.7927
            2   C5x C    18.4184  -21.1568
            3   C2x C    19.5996  -21.8387
            4   C2y C    20.7808  -21.1568
            5   C1z C    20.7808  -19.7927
            6   C1x C    19.5996  -19.1108
            7   C1x C    21.9620  -21.8387
            8   C1x C    23.1432  -21.1568
            9   C1y C    23.1432  -19.7927
            10  C1y C    21.9620  -19.1108
            11  C1y C    24.3244  -19.1108
            12  C1z C    24.3244  -17.7468
            13  C1x C    23.1432  -17.0649
            14  C5x C    21.9620  -17.7468
            15  C1x C    26.6867  -19.1108
            16  C1x C    26.6867  -17.7468
            17  C1z C    25.5055  -17.0649
            18  C1a C    24.3515  -16.3830
            19  C5a C    25.5108  -15.7010
            20  C1a C    20.7778  -18.3895
            21  C1a C    26.6977  -15.0218
            22  O5x O    17.2070  -21.8561
            23  O5x O    20.7773  -17.0634
            24  O5a O    24.2689  -14.9778
            25  O1a O    26.8100  -16.7300
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   14  23 2
            27   19  24 2
            28   17  25 1 #Down


entry: C14479
formula: C22H28F2O5
name:
--- 
- Flumethasone
- 6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4- diene-3,20-dione

kcf:
ATOM        29
            1   C2x C    27.0200  -16.3800
            2   C5x C    27.0200  -17.7800
            3   C2x C    28.2100  -18.4800
            4   C2y C    29.4700  -17.7800
            5   C1z C    29.4700  -16.3800
            6   C2x C    28.2100  -15.6800
            7   C1y C    30.6600  -18.4800
            8   C1x C    31.8500  -17.7800
            9   C1y C    31.8500  -16.3800
            10  C1z C    30.6600  -15.6800
            11  C1y C    33.1100  -15.6800
            12  C1z C    33.1100  -14.2800
            13  C1x C    31.8500  -13.5800
            14  C1y C    30.6600  -14.2800
            15  C1x C    34.4400  -16.1000
            16  C1y C    35.2100  -14.9800
            17  C1z C    34.4400  -13.8600
            18  O5x O    25.8300  -18.4800
            19  C1a C    29.4700  -14.9800
            20  O1a O    29.4700  -13.5800
            21  C1a C    33.1100  -12.8800
            22  C5a C    34.4400  -12.0400
            23  X   F    30.6600  -17.0800
            24  X   F    30.6600  -19.8800
            25  O1a O    35.7700  -13.5100
            26  C1a C    36.6100  -14.9800
            27  C1b C    35.6300  -11.3400
            28  O5a O    33.2500  -11.3400
            29  O1a O    36.8200  -12.0400
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27    7  24 1 #Down
            28   17  25 1 #Down
            29   16  26 1 #Down
            30   22  27 1
            31   22  28 2
            32   27  29 1


entry: C14480
name: --- - 5-Diazouracil - 2,6-Dioxo-5-diazopyrimidine
formula: C4H2N4O2
kcf:
ATOM        10
            1   N1x N    20.3181  -16.1902
            2   C5x C    20.3181  -17.5920
            3   N2x N    21.5320  -18.2928
            4   C2x C    22.7460  -17.5920
            5   C2y C    22.7460  -16.1902
            6   C5x C    21.5320  -15.4894
            7   O5x O    19.1042  -18.2928
            8   O5x O    21.5320  -14.0878
            9   N0  N    23.9786  -15.4784
            10  N3a N    25.1540  -14.7885
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 2
            8     6   8 2
            9     5   9 2
            10    9  10 3


entry: C14481
name: --- - 1-Hydroxy-2-acetamidofluorene - 1-Hydroxy-N-2-fluorenylacetamide
formula: C15H13NO2
kcf:
ATOM        18
            1   C8x C    18.0388  -16.8173
            2   C8x C    18.0388  -15.4788
            3   C8x C    19.1765  -14.8096
            4   C8y C    20.3812  -15.4788
            5   C8y C    20.3812  -16.8173
            6   C8x C    19.1765  -17.4865
            7   C8y C    22.6566  -15.4788
            8   C8y C    22.6566  -16.8173
            9   C1x C    21.5189  -17.4865
            10  C8x C    23.8612  -14.8096
            11  C8x C    24.9990  -15.4788
            12  C8y C    24.9990  -16.8173
            13  C8y C    23.8612  -17.4865
            14  N1b N    26.1609  -17.4819
            15  O1a O    23.8786  -18.9000
            16  C5a C    27.3766  -16.7732
            17  C1a C    28.5983  -17.4717
            18  O5a O    27.3707  -15.4000
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
            16   12  14 1
            17   13  15 1
            18   14  16 1
            19   16  17 1
            20   16  18 2


entry: C14482
name: --- - 3beta-Hydroxypregn-5-ene - 5-Pregnen-3beta-ol
formula: C21H34O
kcf:
ATOM        22
            1   C1x C    18.0172  -17.2193
            2   C1y C    18.0172  -18.5795
            3   C1x C    19.1951  -19.2595
            4   C2y C    20.3730  -18.5795
            5   C1z C    20.3730  -17.2193
            6   C1x C    19.1951  -16.5393
            7   C2x C    21.5509  -19.2595
            8   C1x C    22.7288  -18.5795
            9   C1y C    22.7288  -17.2193
            10  C1y C    21.5509  -16.5393
            11  C1y C    23.9068  -16.5393
            12  C1z C    23.9068  -15.1791
            13  C1x C    22.7288  -14.4991
            14  C1x C    21.5509  -15.1791
            15  C1x C    26.2625  -16.5393
            16  C1x C    26.2625  -15.1791
            17  C1y C    25.0846  -14.4991
            18  C1a C    23.9338  -13.8191
            19  C1b C    25.0898  -13.1390
            20  O1a O    16.7977  -19.2839
            21  C1a C    20.3700  -15.8200
            22  C1a C    26.2734  -12.4617
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Up
            24    5  21 1 #Up
            25   19  22 1


entry: C14483
name: --- - 17alpha-Methylestradiol
formula: C19H26O2
kcf:
ATOM        21
            1   C8x C    18.0172  -17.2193
            2   C8y C    18.0172  -18.5795
            3   C8x C    19.1951  -19.2595
            4   C8y C    20.3730  -18.5795
            5   C8y C    20.3730  -17.2193
            6   C8x C    19.1951  -16.5393
            7   C1x C    21.5509  -19.2595
            8   C1x C    22.7288  -18.5795
            9   C1y C    22.7288  -17.2193
            10  C1y C    21.5509  -16.5393
            11  C1y C    23.9068  -16.5393
            12  C1z C    23.9068  -15.1791
            13  C1x C    22.7288  -14.4991
            14  C1x C    21.5509  -15.1791
            15  C1x C    26.2625  -16.5393
            16  C1x C    26.2625  -15.1791
            17  C1z C    25.0846  -14.4991
            18  C1a C    23.9338  -13.8191
            19  O1a O    25.0898  -13.1390
            20  O1a O    16.7977  -19.2838
            21  C1a C    26.3900  -14.1400
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1
            24   17  21 1 #Down


entry: C14484
name: --- - 9-Fluoroprednisolone - Isoflupredone
formula: C21H27FO5
kcf:
ATOM        27
            1   C2x C     9.4464  -17.6103
            2   C5x C     9.4464  -18.9736
            3   C2x C    10.6268  -19.6550
            4   C2y C    11.8072  -18.9736
            5   C1z C    11.8072  -17.6103
            6   C2x C    10.6268  -16.9289
            7   C1x C    12.9877  -19.6550
            8   C1x C    14.1681  -18.9736
            9   C1y C    14.1681  -17.6103
            10  C1z C    12.9877  -16.9289
            11  C1y C    15.3486  -16.9289
            12  C1z C    15.3486  -15.5658
            13  C1x C    14.1681  -14.8843
            14  C1y C    12.9877  -15.5658
            15  C1x C    17.7093  -16.9289
            16  C1x C    17.7093  -15.5658
            17  C1z C    16.5289  -14.8843
            18  X   F    12.9903  -18.2919
            19  C1a C    15.3056  -14.2029
            20  C5a C    16.5342  -13.5213
            21  C1a C    11.8042  -16.2080
            22  C1b C    17.7203  -12.8425
            23  O5x O     8.2358  -19.6724
            24  O1a O    11.8037  -14.8828
            25  O5a O    15.2931  -12.7985
            26  O1a O    17.8326  -14.5496
            27  O1a O    18.9327  -13.5486
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25   20  22 1
            26    2  23 2
            27   14  24 1 #Up
            28   20  25 2
            29   17  26 1 #Down
            30   22  27 1


entry: C14485
name: --- - 17beta-Dihydroequilin
formula: C18H22O2
kcf:
ATOM        20
            1   C8x C    18.6229  -17.1961
            2   C8y C    18.6229  -18.5544
            3   C8x C    19.7992  -19.2335
            4   C8y C    20.9755  -18.5544
            5   C8y C    20.9755  -17.1961
            6   C8x C    19.7992  -16.5170
            7   C1x C    22.1518  -19.2335
            8   C2x C    23.3281  -18.5544
            9   C2y C    23.3281  -17.1961
            10  C1y C    22.1518  -16.5170
            11  C1y C    24.5045  -16.5170
            12  C1z C    24.5045  -15.1586
            13  C1x C    23.3281  -14.4795
            14  C1x C    22.1518  -15.1586
            15  C1x C    26.8571  -16.5170
            16  C1x C    26.8571  -15.1586
            17  C1y C    25.6808  -14.4795
            18  C1a C    24.5315  -13.8005
            19  O1a O    25.6859  -13.1213
            20  O1a O    17.4050  -19.2578
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1


entry: C14486
formula: C27H38O3
name:
--- 
- Norethindrone enanthate
- Norethisterone enanthate
- 17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one

kcf:
ATOM        30
            1   C1z C    35.4220  -22.1074
            2   C1z C    36.6082  -21.4295
            3   C1y C    35.4105  -23.4805
            4   C1x C    34.2475  -21.4236
            5   C1a C    35.4162  -20.7400
            6   C1x C    37.7945  -22.1191
            7   O7a O    36.5967  -20.0562
            8   C3b C    37.7887  -20.7400
            9   C1y C    34.2242  -24.1584
            10  C1x C    37.7829  -23.4922
            11  C1x C    33.0555  -22.0957
            12  C7a C    36.5967  -18.6948
            13  C3a C    38.9692  -20.0505
            14  C1y C    33.0438  -23.4631
            15  C1x C    34.2242  -25.5317
            16  C1b C    37.7829  -18.0110
            17  O7a O    35.4162  -18.0169
            18  C1y C    31.8575  -24.1409
            19  C1x C    33.0321  -26.2096
            20  C2y C    31.8518  -25.5200
            21  C1x C    30.6771  -23.4572
            22  C2x C    30.6771  -26.2036
            23  C1x C    29.4908  -24.1409
            24  C5x C    29.4908  -25.5200
            25  O5x O    28.2988  -26.1979
            26  C1b C    38.9983  -18.7139
            27  C1b C    40.2152  -18.0126
            28  C1b C    41.4427  -18.7232
            29  C1b C    42.6681  -18.0179
            30  C1a C    43.8907  -18.7264
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    7  12 1
            12    8  13 3
            13    9  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 2
            25    6  10 1
            26   11  14 1
            27   19  20 1
            28   23  24 1
            29   16  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1


entry: C14487
formula: C21H28O2
name:
--- 
- Ethisterone
- 17alpha-Ethinyl testosterone
- Progestolets
- 17alpha-Ethynyl-17beta-hydroxyandrost-4-en-3-one

kcf:
ATOM        23
            1   C1z C    18.5152  -15.5744
            2   C1z C    19.7002  -14.8972
            3   C1y C    18.5037  -16.9461
            4   C1x C    17.3419  -14.8913
            5   C1a C    18.5794  -14.2085
            6   C1x C    20.8852  -15.5861
            7   O1a O    19.6887  -13.4554
            8   C3b C    20.8794  -14.2085
            9   C1y C    17.3186  -17.6233
            10  C1x C    20.8736  -16.9578
            11  C1x C    16.1512  -15.5627
            12  C3a C    22.0587  -13.5197
            13  C1y C    16.1395  -16.9287
            14  C1x C    17.3186  -18.9952
            15  C1z C    14.9544  -17.6058
            16  C1x C    16.1278  -19.6724
            17  C2y C    14.9487  -18.9835
            18  C1x C    13.7752  -16.9228
            19  C2x C    13.7752  -19.6664
            20  C1x C    12.5902  -17.6058
            21  C5x C    12.5902  -18.9835
            22  O5x O    11.3994  -19.6607
            23  C1a C    15.0127  -16.2398
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    8  12 3
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22    6  10 1
            23   11  13 1
            24   16  17 1
            25   20  21 1
            26   15  23 1 #Up


entry: C14488
name: --- - 21-Fluoroprogesterone - 21-Fluoropregn-4-ene-3,20-dione
formula: C21H29FO2
kcf:
ATOM        24
            1   C1z C    20.9814  -14.8992
            2   C1y C    22.1630  -14.2240
            3   C1y C    20.9699  -16.2669
            4   C1x C    19.8115  -14.2181
            5   C1a C    20.9756  -13.5373
            6   C1x C    23.3445  -14.9109
            7   C5a C    22.1515  -12.8562
            8   C1y C    19.7883  -16.9421
            9   C1x C    23.3330  -16.2785
            10  C1x C    18.6243  -14.8876
            11  C1y C    18.6126  -16.2495
            12  C1x C    19.7883  -18.3100
            13  C1z C    17.4309  -16.9246
            14  C1x C    18.6009  -18.9853
            15  C2y C    17.4253  -18.2984
            16  C1x C    16.2552  -16.2436
            17  C2x C    16.2552  -18.9793
            18  C1x C    15.0737  -16.9246
            19  C5x C    15.0737  -18.2984
            20  O5x O    13.8863  -18.9736
            21  C1a C    17.4191  -15.5626
            22  O5a O    20.9161  -12.1567
            23  C1b C    23.3471  -12.1522
            24  X   F    24.5369  -12.8258
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20    6   9 1
            21   10  11 1
            22   14  15 1
            23   18  19 1
            24   13  21 1 #Up
            25    7  22 2
            26    7  23 1
            27   23  24 1


entry: C14489
name: --- - 19-Norprogesterone - 19-Norpregn-4-ene-3,20-dione
formula: C20H28O2
kcf:
ATOM        22
            1   C1x C    18.9677  -21.3228
            2   C5x C    18.9677  -22.6863
            3   C2x C    20.1483  -23.3678
            4   C2y C    21.3289  -22.6863
            5   C1y C    21.3289  -21.3228
            6   C1x C    20.1483  -20.6413
            7   C1x C    22.5096  -23.3678
            8   C1x C    23.6901  -22.6863
            9   C1y C    23.6901  -21.3228
            10  C1y C    22.5096  -20.6413
            11  C1y C    24.8708  -20.6413
            12  C1z C    24.8708  -19.2780
            13  C1x C    23.6901  -18.5964
            14  C1x C    22.5096  -19.2780
            15  C1x C    27.2318  -20.6413
            16  C1x C    27.2318  -19.2780
            17  C1y C    26.0513  -18.5964
            18  C1a C    24.8278  -17.9149
            19  C5a C    26.0566  -17.2332
            20  C1a C    27.2428  -16.5543
            21  O5x O    17.7570  -23.3852
            22  O5a O    24.8153  -16.5103
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   19  20 1
            24    2  21 2
            25   19  22 2


entry: C14490
name: --- - Stenbolone - 17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one
formula: C20H30O2
kcf:
ATOM        22
            1   C2y C    21.3701  -17.5613
            2   C5x C    21.3701  -18.9211
            3   C1x C    22.5477  -19.6009
            4   C1y C    23.7252  -18.9211
            5   C1z C    23.7252  -17.5613
            6   C2x C    22.5477  -16.8815
            7   C1x C    24.9027  -19.6009
            8   C1x C    26.0803  -18.9211
            9   C1y C    26.0803  -17.5613
            10  C1y C    24.9027  -16.8815
            11  C1y C    27.2580  -16.8815
            12  C1z C    27.2580  -15.5218
            13  C1x C    26.0803  -14.8420
            14  C1x C    24.9027  -15.5218
            15  C1x C    29.6129  -16.8815
            16  C1x C    29.6129  -15.5218
            17  C1y C    28.4354  -14.8420
            18  C1a C    27.2149  -14.1622
            19  O1a O    28.4406  -13.4823
            20  O5x O    20.1510  -19.6253
            21  C1a C    23.7222  -16.1624
            22  C1a C    20.1727  -16.8696
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25    1  22 1


entry: C14491
name: --- - Normethandrolone - Methylestrenolone - 17alpha-Methyl-19-nortestosterone
formula: C19H28O2
kcf:
ATOM        21
            1   C1x C    19.6201  -20.5713
            2   C5x C    19.6201  -21.9311
            3   C2x C    20.7977  -22.6109
            4   C2y C    21.9752  -21.9311
            5   C1y C    21.9752  -20.5713
            6   C1x C    20.7977  -19.8915
            7   C1x C    23.1527  -22.6109
            8   C1x C    24.3303  -21.9311
            9   C1y C    24.3303  -20.5713
            10  C1y C    23.1527  -19.8915
            11  C1y C    25.5080  -19.8915
            12  C1z C    25.5080  -18.5318
            13  C1x C    24.3303  -17.8520
            14  C1x C    23.1527  -18.5318
            15  C1x C    27.8629  -19.8915
            16  C1x C    27.8629  -18.5318
            17  C1z C    26.6854  -17.8520
            18  C1a C    25.4649  -17.1722
            19  O1a O    26.6906  -16.4923
            20  O5x O    18.4010  -22.6353
            21  C1a C    28.0000  -17.5000
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24   17  21 1 #Down


entry: C14492
name: --- - Ulifloxacin - NM 394
formula: C16H16FN3O3S
kcf:
ATOM        24
            1   C8y C    13.1600  -15.8200
            2   C8y C    13.1600  -17.2200
            3   C8x C    14.3724  -17.9200
            4   C8y C    15.5849  -17.2200
            5   C8y C    15.5849  -15.8200
            6   C8x C    14.3724  -15.1200
            7   N4y N    16.7973  -17.9200
            8   C8y C    18.0097  -17.2200
            9   C8y C    18.0097  -15.8200
            10  C8y C    16.7973  -15.1200
            11  C1y C    17.4973  -19.1324
            12  S2x S    18.7097  -18.4324
            13  C1a C    17.1407  -20.4631
            14  C6a C    19.2073  -15.1285
            15  O6a O    20.3956  -15.8145
            16  O6a O    19.2074  -13.7203
            17  O5x O    16.7973  -13.7200
            18  X   F    11.9476  -15.1200
            19  N1y N    11.9476  -17.9200
            20  C1x C    10.7521  -17.2296
            21  C1x C     9.5396  -17.9295
            22  N1x N     9.5394  -19.3295
            23  C1x C    10.7349  -20.0199
            24  C1x C    11.9474  -19.3200
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14    8  12 1
            15   11  13 1
            16    9  14 1
            17   14  15 1
            18   14  16 2
            19   10  17 2
            20    1  18 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1


entry: C14493
name: --- - Methandriol - Protandren
formula: C20H32O2
kcf:
ATOM        22
            1   C1x C    19.5052  -20.9476
            2   C1y C    19.5052  -22.3092
            3   C1x C    20.6843  -22.9898
            4   C2y C    21.8633  -22.3092
            5   C1z C    21.8633  -20.9476
            6   C1x C    20.6843  -20.2670
            7   C2x C    23.0423  -22.9898
            8   C1x C    24.2214  -22.3092
            9   C1y C    24.2214  -20.9476
            10  C1y C    23.0423  -20.2670
            11  C1y C    25.4007  -20.2670
            12  C1z C    25.4007  -18.9055
            13  C1x C    24.2214  -18.2249
            14  C1x C    23.0423  -18.9055
            15  C1x C    27.7586  -20.2670
            16  C1x C    27.7586  -18.9055
            17  C1z C    26.5796  -18.2249
            18  C1a C    25.4275  -17.5442
            19  O1a O    26.5848  -16.8634
            20  O1a O    18.2846  -23.0143
            21  C1a C    27.8958  -17.8724
            22  C1a C    21.8681  -19.5546
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Up
            24   17  21 1 #Down
            25    5  22 1 #Up


entry: C14494
name: --- - 4-Chloroacetanilide
formula: C8H8ClNO
kcf:
ATOM        11
            1   C8y C    19.4306  -23.8537
            2   C8x C    19.4306  -25.2566
            3   C8x C    18.2199  -23.1611
            4   N1b N    20.6414  -23.1611
            5   C8x C    18.2199  -25.9609
            6   C8x C    17.0034  -23.8537
            7   C5a C    21.8580  -23.8596
            8   C8y C    17.0034  -25.2566
            9   C1a C    23.0686  -23.1611
            10  O5a O    21.8520  -25.2566
            11  X   Cl   15.7925  -25.9609
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2


entry: C14495
name: --- - Eburicoic acid
formula: C31H50O3
kcf:
ATOM        34
            1   C1x C     9.0588  -14.6290
            2   C1y C     9.0588  -15.9897
            3   C1z C    10.2370  -16.6698
            4   C1y C    11.4151  -15.9897
            5   C1z C    11.4151  -14.6290
            6   C1x C    10.2370  -13.9489
            7   C1x C    12.5934  -16.6698
            8   C1x C    13.7715  -15.9897
            9   C2y C    13.7715  -14.6290
            10  C2y C    12.5934  -13.9489
            11  C1z C    14.9498  -13.9489
            12  C1z C    14.9498  -12.5884
            13  C1x C    13.7715  -11.9082
            14  C1x C    12.5934  -12.5884
            15  C1x C    17.3059  -13.9489
            16  C1x C    17.3059  -12.5884
            17  C1y C    16.1278  -11.9082
            18  C1a C    14.9767  -15.3093
            19  C1a C    14.9069  -11.2281
            20  C1c C    16.1331  -10.5478
            21  C1a C    11.4121  -13.2294
            22  C1b C    17.3169   -9.8703
            23  O1a O     7.8506  -16.6872
            24  C6a C    14.8944   -9.8264
            25  C1a C     9.3800  -17.7800
            26  C1a C    11.1300  -18.3400
            27  O6a O    13.7024  -10.2283
            28  O6a O    14.8996   -8.4000
            29  C1b C    18.5063  -10.5633
            30  C2c C    19.6987   -9.8810
            31  C1c C    20.8822  -10.5704
            32  C1a C    22.0807   -9.8846
            33  C1a C    20.8767  -11.9699
            34  C2a C    19.7044   -8.4704
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   11  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25   20  22 1
            26    2  23 1 #Up
            27   20  24 1
            28    3  25 1
            29    3  26 1
            30   24  27 1
            31   24  28 2
            32   22  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   30  34 2


entry: C14496
name: --- - Estrololactone - 3-Hydroxy-D-homo-17a-oxaestra-1,3,5(10)-trien-17-one
formula: C18H22O3
kcf:
ATOM        21
            1   C8x C    18.9677  -21.3228
            2   C8y C    18.9677  -22.6863
            3   C8x C    20.1483  -23.3678
            4   C8y C    21.3289  -22.6863
            5   C8y C    21.3289  -21.3228
            6   C8x C    20.1483  -20.6413
            7   C1x C    22.5096  -23.3678
            8   C1x C    23.6901  -22.6863
            9   C1y C    23.6901  -21.3228
            10  C1y C    22.5096  -20.6413
            11  C1y C    24.8708  -20.6413
            12  C1z C    24.8708  -19.2780
            13  C1x C    23.6901  -18.5964
            14  C1x C    22.5096  -19.2780
            15  C1a C    24.8278  -17.9149
            16  O1a O    17.7570  -23.3852
            17  C1x C    26.0832  -21.3413
            18  C1x C    27.2957  -20.6413
            19  C7x C    27.2957  -19.2780
            20  O7x O    26.0832  -18.5780
            21  O7x O    28.5235  -18.5695
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1 #Up
            18    2  16 1
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   19  21 2


entry: C14497
name: --- - 6beta-Hydroxytestosterone - 6beta,17beta-Dihydroxyandrost-4-en-3-one
formula: C19H28O3
kcf:
ATOM        22
            1   C1x C    19.6201  -20.5713
            2   C5x C    19.6201  -21.9311
            3   C2x C    20.7977  -22.6109
            4   C2y C    21.9752  -21.9311
            5   C1z C    21.9752  -20.5713
            6   C1x C    20.7977  -19.8915
            7   C1y C    23.1527  -22.6109
            8   C1x C    24.3303  -21.9311
            9   C1y C    24.3303  -20.5713
            10  C1y C    23.1527  -19.8915
            11  C1y C    25.5080  -19.8915
            12  C1z C    25.5080  -18.5318
            13  C1x C    24.3303  -17.8520
            14  C1x C    23.1527  -18.5318
            15  C1x C    27.8629  -19.8915
            16  C1x C    27.8629  -18.5318
            17  C1y C    26.6854  -17.8520
            18  C1a C    25.5349  -17.1722
            19  O1a O    26.6906  -16.4923
            20  O5x O    18.4010  -22.6353
            21  C1a C    21.9722  -19.1724
            22  O1a O    23.1700  -24.0100
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25    7  22 1 #Up


entry: C14498
name: --- - 17alpha-Dihydroequilenin
formula: C18H20O2
kcf:
ATOM        20
            1   C8x C    19.6288  -21.3490
            2   C8y C    19.6288  -22.7097
            3   C8x C    20.8070  -23.3898
            4   C8y C    21.9851  -22.7097
            5   C8y C    21.9851  -21.3490
            6   C8x C    20.8070  -20.6689
            7   C8x C    23.1634  -23.3898
            8   C8x C    24.3415  -22.7097
            9   C8y C    24.3415  -21.3490
            10  C8y C    23.1634  -20.6689
            11  C1y C    25.5198  -20.6689
            12  C1z C    25.5198  -19.3084
            13  C1x C    24.3415  -18.6282
            14  C1x C    23.1634  -19.3084
            15  C1x C    27.8759  -20.6689
            16  C1x C    27.8759  -19.3084
            17  C1y C    26.6978  -18.6282
            18  C1a C    25.4769  -17.9481
            19  O1a O    26.7031  -17.2678
            20  O1a O    18.4206  -23.4072
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Down
            23    2  20 1


entry: C14499
name: --- - 1,2-Epoxyhexadecane
formula: C16H32O
kcf:
ATOM        17
            1   C1a C    22.7500  -18.6900
            2   C1b C    21.4900  -17.9900
            3   C1b C    20.3000  -18.6900
            4   C1b C    19.1100  -17.9900
            5   C1y C    17.9200  -18.6900
            6   C1x C    16.5200  -18.6900
            7   O2x O    17.2200  -19.8800
            8   C1b C    20.3000  -18.6900
            9   C1b C    19.1100  -17.9900
            10  C1b C    20.3000  -18.6900
            11  C1b C    19.1100  -17.9900
            12  C1b C    20.3000  -18.6900
            13  C1b C    19.1100  -17.9900
            14  C1b C    20.3000  -18.6900
            15  C1b C    19.1100  -17.9900
            16  C1b C    20.3000  -18.6900
            17  C1b C    19.1100  -17.9900
BOND        17
            1     1   2 1
            2     5   6 1
            3     6   7 1
            4     5   7 1
            5     2   3 1
            6     3   4 1
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17   5 1


entry: C14500
name: --- - 19-Norandrostenedione - delta4-Estrene-3,17-dione
formula: C18H24O2
kcf:
ATOM        20
            1   C1z C    24.4122  -15.3197
            2   C5x C    25.5938  -14.6445
            3   C1y C    24.4007  -16.6875
            4   C1x C    23.2422  -14.6386
            5   C1a C    24.4064  -13.9578
            6   C1x C    26.7753  -15.3314
            7   C1y C    23.2190  -17.3627
            8   C1x C    26.7638  -16.6991
            9   C1x C    22.0550  -15.3081
            10  C1y C    22.0433  -16.6701
            11  C1x C    23.2190  -18.7307
            12  C1y C    20.8615  -17.3452
            13  C1x C    22.0316  -19.4060
            14  C2y C    20.8559  -18.7191
            15  C1x C    19.6858  -16.6642
            16  C2x C    19.6858  -19.4000
            17  C1x C    18.5042  -17.3452
            18  C5x C    18.5042  -18.7191
            19  O5x O    17.3168  -19.3943
            20  O5x O    25.5988  -13.2302
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23    2  20 2


entry: C14501
name: --- - N,N'-Diphenyl-p-phenylenediamine - DPPD
formula: C18H16N2
kcf:
ATOM        20
            1   C8x C    11.1300  -13.4400
            2   C8x C    11.1300  -14.8400
            3   C8x C    12.3424  -15.5400
            4   C8x C    13.5549  -14.8400
            5   C8y C    13.5549  -13.4400
            6   C8x C    12.3424  -12.7400
            7   N1b N    14.7860  -12.7290
            8   C8y C    15.9912  -13.4247
            9   C8x C    15.9916  -14.8396
            10  C8x C    17.2042  -15.5393
            11  C8y C    18.4165  -14.8389
            12  C8x C    18.4160  -13.4239
            13  C8x C    17.2034  -12.7243
            14  N1b N    19.6247  -15.5360
            15  C8y C    20.8166  -14.8473
            16  C8x C    22.0061  -15.5336
            17  C8x C    23.2184  -14.8332
            18  C8x C    23.2179  -13.4332
            19  C8x C    22.0284  -12.7469
            20  C8x C    20.8162  -13.4473
BOND        22
            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     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1


entry: C14502
name: --- - Boldenone - 17beta-Boldenone
formula: C19H26O2
kcf:
ATOM        21
            1   C1z C    25.0980  -15.4851
            2   C1y C    26.2785  -14.8106
            3   C1y C    25.1565  -16.8515
            4   C1x C    23.9292  -14.8047
            5   C1a C    25.0922  -14.1247
            6   C1x C    27.5288  -15.4969
            7   C1y C    23.9061  -17.5261
            8   C1x C    27.5170  -16.8632
            9   C1x C    22.7432  -15.4736
            10  C1y C    22.7315  -16.8342
            11  C1x C    23.9061  -18.8928
            12  C1z C    21.5508  -17.5086
            13  C1x C    22.7197  -19.5674
            14  C2y C    21.5452  -18.8811
            15  C2x C    20.3764  -16.8283
            16  C2x C    20.3764  -19.5614
            17  C2x C    19.1959  -17.5086
            18  C5x C    19.1959  -18.8811
            19  O5x O    18.0097  -19.5557
            20  C1a C    21.5392  -16.1481
            21  O1a O    26.2835  -13.3978
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23   12  20 1 #Up
            24    2  21 1 #Up


entry: C14503
name: --- - 16-Dehydropregnenolone acetate - 3beta-Acetyloxy-pregna-5,16-dien-20-one
formula: C23H32O3
kcf:
ATOM        26
            1   C1z C    24.4122  -15.3197
            2   C2y C    25.5938  -14.6445
            3   C1y C    24.4007  -16.6875
            4   C1x C    23.2422  -14.6386
            5   C1a C    24.4064  -13.9578
            6   C2x C    26.7753  -15.3314
            7   C5a C    25.5823  -13.2767
            8   C1y C    23.2190  -17.3627
            9   C1x C    26.7638  -16.6991
            10  C1x C    22.0550  -15.3081
            11  C1y C    22.0433  -16.6701
            12  C1x C    23.2190  -18.7307
            13  C1z C    20.8615  -17.3452
            14  C2x C    22.0316  -19.4060
            15  C2y C    20.8559  -18.7191
            16  C1x C    19.6858  -16.6642
            17  C1x C    19.6858  -19.4000
            18  C1x C    18.5042  -17.3452
            19  C1y C    18.5042  -18.7191
            20  O7a O    17.3168  -19.3943
            21  C1a C    20.8497  -15.9832
            22  O5a O    24.3469  -12.5771
            23  C1a C    26.7780  -12.5726
            24  C7a C    16.0873  -18.6734
            25  C1a C    14.8728  -19.3639
            26  O7a O    16.0967  -17.2900
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1 #Up
            20    6   9 1
            21   10  11 1
            22   14  15 2
            23   18  19 1
            24   13  21 1 #Up
            25    7  22 2
            26    7  23 1
            27   20  24 1
            28   24  25 1
            29   24  26 2


entry: C14504
name: --- - Di-n-hexyl phthalate - Dihexyl 1,2-benzenedicarboxylate
formula: C20H30O4
kcf:
ATOM        24
            1   C8x C    19.7718  -16.9981
            2   C8x C    19.7729  -18.3883
            3   C8x C    20.9750  -16.3021
            4   C8x C    20.9773  -19.0825
            5   C8y C    22.1795  -16.9961
            6   C8y C    22.1807  -18.3863
            7   C7a C    23.3829  -16.3002
            8   C7a C    23.3852  -19.0804
            9   O7a O    24.5873  -16.9943
            10  O7a O    24.5884  -18.3844
            11  C1b C    25.7801  -16.3040
            12  C1b C    26.9952  -17.0043
            13  C1b C    25.7616  -19.0602
            14  C1b C    26.9519  -18.3714
            15  O7a O    23.3818  -14.8854
            16  O7a O    23.3861  -20.6545
            17  C1b C    28.2230  -16.2939
            18  C1b C    29.4331  -16.9911
            19  C1b C    30.6119  -16.3091
            20  C1a C    31.8088  -16.9989
            21  C1b C    28.1500  -19.0611
            22  C1b C    29.3631  -18.3588
            23  C1b C    30.5434  -19.0383
            24  C1a C    31.7366  -18.3473
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1


entry: C14505
name: --- - Di-n-decyl phthalate - Didecyl phthalate - Didecyl 1,2-Benzenedicarboxylate
formula: C28H46O4
kcf:
ATOM        32
            1   C8x C    17.3907  -17.0573
            2   C8x C    17.3918  -18.4524
            3   C8x C    18.5981  -16.3589
            4   C8x C    18.6004  -19.1490
            5   C8y C    19.8068  -17.0553
            6   C8y C    19.8080  -18.4504
            7   C7a C    21.0144  -16.3570
            8   C7a C    21.0167  -19.1469
            9   O7a O    22.2230  -17.0535
            10  O7a O    22.2241  -18.4485
            11  C1b C    23.4199  -16.3608
            12  C1b C    24.6393  -17.0636
            13  C1b C    23.4014  -19.1266
            14  C1b C    24.5958  -18.4354
            15  O7a O    21.0133  -14.9373
            16  O7a O    21.0176  -20.7265
            17  C1b C    25.8713  -16.3507
            18  C1b C    27.0857  -17.0503
            19  C1b C    28.2686  -16.3659
            20  C1b C    29.4696  -17.0581
            21  C1b C    25.7981  -19.1275
            22  C1b C    27.0154  -18.4228
            23  C1b C    28.1998  -19.1046
            24  C1b C    29.3972  -18.4112
            25  C1b C    30.6723  -16.3627
            26  C1b C    31.8833  -17.0608
            27  C1b C    33.0620  -16.3793
            28  C1a C    34.2585  -17.0693
            29  C1b C    30.6121  -19.1105
            30  C1b C    31.8072  -18.4183
            31  C1b C    32.9965  -19.1029
            32  C1a C    34.1850  -18.4145
BOND        32
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   24  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1


entry: C14506
name: --- - Chlorpropham - Chloropropham - N-3-Chlorophenylisopropylcarbamate
formula: C10H12ClNO2
kcf:
ATOM        14
            1   C8x C    14.7000  -17.2200
            2   C8y C    14.7000  -18.6200
            3   C8x C    15.9124  -19.3200
            4   C8y C    17.1249  -18.6200
            5   C8x C    17.1249  -17.2200
            6   C8x C    15.9124  -16.5200
            7   X   Cl   13.4876  -19.3200
            8   N1b N    18.3560  -19.3310
            9   C7a C    19.5612  -18.6353
            10  O7a O    20.7435  -19.3181
            11  O7a O    19.5616  -17.2204
            12  C1c C    21.9375  -18.6288
            13  C1a C    23.1254  -19.3148
            14  C1a C    21.9377  -17.2203
BOND        14
            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     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   12  14 1


entry: C14507
name: --- - Diphenyl carbonate
formula: C13H10O3
kcf:
ATOM        16
            1   C8x C    12.6700  -16.3800
            2   C8x C    12.6700  -17.7800
            3   C8x C    13.8824  -18.4800
            4   C8y C    15.0949  -17.7800
            5   C8x C    15.0949  -16.3800
            6   C8x C    13.8824  -15.6800
            7   O7a O    16.3260  -18.4910
            8   C7a C    17.5312  -17.7953
            9   O7a O    18.7135  -18.4781
            10  O7a O    17.5316  -16.3804
            11  C8y C    19.9075  -17.7888
            12  C8x C    21.0954  -18.4748
            13  C8x C    22.3079  -17.7749
            14  C8x C    22.3080  -16.3749
            15  C8x C    21.1201  -15.6889
            16  C8x C    19.9076  -16.3888
BOND        17
            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     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1


entry: C14508
name: --- - Mesitylene - 1,3,5-Trimethylbenzene
formula: C9H12
kcf:
ATOM        9
            1   C8x C    22.1608  -17.7512
            2   C8y C    22.1608  -19.1488
            3   C8x C    23.3711  -19.8476
            4   C8y C    24.5816  -19.1488
            5   C8x C    24.5816  -17.7512
            6   C8y C    23.3711  -17.0524
            7   C1a C    23.3711  -15.6549
            8   C1a C    25.8106  -19.8586
            9   C1a C    20.9505  -19.8476
BOND        9
            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     6   7 1
            8     4   8 1
            9     2   9 1


entry: C14509
name: --- - 1-Tridecanol - Tridecyl alcohol
formula: C13H28O
kcf:
ATOM        14
            1   O1a O    10.5700  -15.8900
            2   C1b C    11.7824  -15.1900
            3   C1b C    12.9949  -15.8900
            4   C1b C    14.2073  -15.1900
            5   C1b C    15.4197  -15.8900
            6   C1a C    16.6322  -15.1900
            7   C1b C    12.9949  -15.8900
            8   C1b C    14.2073  -15.1900
            9   C1b C    12.9949  -15.8900
            10  C1b C    14.2073  -15.1900
            11  C1b C    12.9949  -15.8900
            12  C1b C    14.2073  -15.1900
            13  C1b C    12.9949  -15.8900
            14  C1b C    14.2073  -15.1900
BOND        13
            1     1   2 1
            2     5   6 1
            3     2   3 1
            4     3   4 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14   5 1


entry: C14510
name: --- - Fensulfothion
formula: C11H17O4PS2
kcf:
ATOM        18
            1   O2b O    24.0162  -16.7178
            2   C1b C    26.4335  -15.3385
            3   C1a C    25.2296  -14.6308
            4   P1a P    25.2128  -17.4184
            5   O2b O    25.2084  -18.8122
            6   C1b C    26.4143  -19.5164
            7   C1a C    27.6245  -18.8198
            8   O2b O    26.4232  -16.7289
            9   S0  S    23.9948  -18.1140
            10  C8y C    22.7887  -17.4167
            11  C8x C    21.6047  -16.7235
            12  C8x C    20.3886  -17.4157
            13  C8y C    20.3800  -18.8150
            14  C8x C    21.5640  -19.5082
            15  C8x C    22.8500  -18.8160
            16  S4a S    19.1493  -19.5154
            17  C1a C    17.9705  -18.8250
            18  O3c O    19.2101  -21.0694
BOND        18
            1     1   4 1
            2     8   2 1
            3     2   3 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   4 1
            8     4   9 2
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   16  18 2


entry: C14511
formula: C29H36O8
name:
--- 
- Bisphenol A glycidylmethacrylate
- Bis-GMA
- 2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propane
- Bisphenol A diglycidyl methacrylate

kcf:
ATOM        37
            1   C8x C    19.8347  -16.6907
            2   C8y C    19.8347  -18.0665
            3   C8x C    21.0041  -18.7544
            4   C8x C    22.1736  -18.0665
            5   C8y C    22.1736  -16.6907
            6   C8x C    21.0041  -16.0028
            7   O2a O    18.5964  -18.6857
            8   C1d C    23.4118  -16.0028
            9   C8y C    24.5812  -16.6907
            10  C1a C    22.1736  -15.3149
            11  C1a C    24.5812  -15.3149
            12  C8x C    24.5812  -18.0665
            13  C8x C    25.7507  -18.7544
            14  C8y C    26.9889  -18.0665
            15  C8x C    26.9889  -16.6907
            16  C8x C    25.7507  -16.0028
            17  O2a O    28.1583  -18.7544
            18  C1b C    17.4270  -17.9977
            19  C1b C    29.3278  -18.0665
            20  C1c C    16.2145  -18.6847
            21  C1c C    30.5447  -18.7560
            22  C1b C    15.0292  -17.9872
            23  O7a O    13.8257  -18.6690
            24  C1b C    31.7312  -18.0579
            25  O7a O    32.9341  -18.7394
            26  O1a O    16.2029  -20.0895
            27  O1a O    30.5563  -20.1595
            28  C7a C    12.6536  -17.9796
            29  C2c C    11.4436  -18.6653
            30  O7a O    12.6650  -16.5900
            31  C2a C    10.2234  -17.9471
            32  C1a C    11.4325  -20.0898
            33  C7a C    34.1065  -18.0498
            34  C2c C    35.3163  -18.7354
            35  O7a O    34.0951  -16.6600
            36  C2a C    36.5367  -18.0172
            37  C1a C    35.3274  -20.1598
BOND        38
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19    7  18 1
            20   17  19 1
            21   18  20 1
            22   19  21 1
            23   20  22 1
            24   22  23 1
            25   21  24 1
            26   24  25 1
            27   20  26 1
            28   21  27 1
            29   23  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 2
            33   29  32 1
            34   25  33 1
            35   33  34 1
            36   33  35 2
            37   34  36 2
            38   34  37 1


entry: C14512
name: --- - Benzofuran
formula: C8H6O
kcf:
ATOM        9
            1   C8y C    26.5753  -22.3645
            2   C8y C    26.5753  -23.6690
            3   O2x O    27.7050  -24.3212
            4   C8x C    28.8348  -23.6690
            5   C8x C    28.8348  -22.3645
            6   C8x C    25.4456  -21.7123
            7   C8x C    24.3159  -22.3645
            8   C8x C    24.3159  -23.6690
            9   C8x C    25.4456  -24.3212
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1


entry: C14513
name: --- - Tetrachlorvinphos - 2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate
formula: C10H9Cl4O4P
kcf:
ATOM        19
            1   C8y C    21.3354  -15.5876
            2   C8y C    21.3354  -16.9853
            3   C8x C    22.5458  -17.6842
            4   C8y C    23.7563  -16.9853
            5   C8y C    23.7563  -15.5876
            6   C8x C    22.5458  -14.8888
            7   X   Cl   20.1250  -14.8888
            8   X   Cl   20.1250  -17.6842
            9   X   Cl   24.9854  -14.8778
            10  C2c C    24.9854  -17.6952
            11  O2b O    26.1887  -17.0006
            12  C2b C    24.9851  -19.0818
            13  P1b P    27.3991  -16.3017
            14  O2b O    28.6095  -15.6029
            15  O3b O    26.6977  -15.0871
            16  O2b O    28.0953  -17.5077
            17  C1a C    29.5116  -17.5080
            18  C1a C    28.6095  -14.1899
            19  X   Cl   26.1837  -19.7741
BOND        19
            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     1   7 1
            8     2   8 1
            9     5   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1
            17   16  17 1
            18   14  18 1
            19   12  19 1


entry: C14514
formula: C10H6N2OS2
name:
--- 
- Chinomethionat
- Quinomethionate
- 6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate

kcf:
ATOM        15
            1   C8y C    12.8800  -16.8700
            2   C8x C    12.8800  -18.2700
            3   C8x C    14.0924  -18.9700
            4   C8y C    15.3049  -18.2700
            5   C8y C    15.3049  -16.8700
            6   C8x C    14.0924  -16.1700
            7   N5x N    16.5173  -18.9700
            8   C8y C    17.7297  -18.2700
            9   C8y C    17.7297  -16.8700
            10  N5x N    16.5173  -16.1700
            11  S2x S    19.0612  -18.7026
            12  C8y C    19.8841  -17.5700
            13  S2x S    19.0612  -16.4374
            14  O5x O    21.2800  -17.5700
            15  C1a C    11.6676  -16.1700
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   12  14 2
            17    1  15 1


entry: C14515
name: --- - Camphorquinone
formula: C10H14O2
kcf:
ATOM        12
            1   C1z C    14.9719  -16.8809
            2   C1z C    14.2862  -15.8494
            3   C5x C    16.2652  -17.5666
            4   C1x C    13.4695  -17.1426
            5   C1a C    15.3632  -15.9347
            6   C1y C    14.2862  -18.0375
            7   C1a C    14.7171  -14.9416
            8   C1a C    13.5547  -15.3726
            9   C5x C    15.5794  -18.9849
            10  C1x C    12.7380  -18.4686
            11  O5x O    17.3908  -17.2045
            12  O5x O    15.9161  -20.3361
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    6   9 1
            11    6  10 1
            12    3  11 2
            13    9  12 2


entry: C14516
name: --- - Kojic acid - 5-Hydroxy-2-(hydroxymethyl)-4-pyrone
formula: C6H6O4
kcf:
ATOM        10
            1   C8y C    18.7600  -15.5400
            2   C8x C    18.7600  -14.1400
            3   O2x O    19.9500  -13.4400
            4   C8y C    21.2100  -14.1400
            5   C8x C    21.2100  -15.5400
            6   C8y C    19.9500  -16.2400
            7   O5x O    19.9500  -17.6400
            8   O1a O    17.5700  -16.2400
            9   C1b C    22.4000  -13.4400
            10  O1a O    23.5900  -14.1400
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     1   8 1
            9     4   9 1
            10    9  10 1


entry: C14517
name: --- - Pretilachlor
formula: C17H26ClNO2
kcf:
ATOM        21
            1   C8y C    20.4074  -18.8775
            2   C8x C    20.4074  -20.2867
            3   C8x C    21.6277  -20.9913
            4   C8x C    22.8482  -20.2867
            5   C8y C    22.8482  -18.8775
            6   C8y C    21.6277  -18.1729
            7   N1c N    21.6277  -16.7639
            8   C1b C    19.1870  -18.1729
            9   C1a C    17.9837  -18.8678
            10  C1b C    24.0874  -18.1618
            11  C1a C    25.3005  -18.8621
            12  C5a C    20.3905  -16.0494
            13  C1b C    22.8312  -16.0690
            14  C1b C    24.0262  -16.7589
            15  O2a O    25.2254  -16.0664
            16  C1b C    26.4225  -16.7576
            17  C1b C    27.6206  -16.0658
            18  C1a C    28.8183  -16.7573
            19  C1b C    19.1786  -16.7490
            20  O5a O    20.3907  -14.6500
            21  X   Cl   17.9879  -16.0614
BOND        21
            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     6   7 1
            8     1   8 1
            9     8   9 1
            10    5  10 1
            11   10  11 1
            12    7  12 1
            13    7  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  19 1
            20   12  20 2
            21   19  21 1


entry: C14518
name: --- - 1,2,3-Trimethylbenzene - Hemimellitene
formula: C9H12
kcf:
ATOM        9
            1   C8x C    15.4700  -16.6600
            2   C8x C    15.4700  -18.0600
            3   C8x C    16.6824  -18.7600
            4   C8y C    17.8949  -18.0600
            5   C8y C    17.8949  -16.6600
            6   C8y C    16.6824  -15.9600
            7   C1a C    16.6824  -14.5602
            8   C1a C    19.1260  -15.9490
            9   C1a C    19.1260  -18.7710
BOND        9
            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     6   7 1
            8     5   8 1
            9     4   9 1


entry: C14519
name: --- - 1-Hydroxypyrene
formula: C16H10O
kcf:
ATOM        17
            1   C8x C    20.3700  -19.1800
            2   C8x C    20.3700  -20.5801
            3   C8x C    21.5825  -21.2801
            4   C8y C    22.7950  -20.5801
            5   C8y C    22.7950  -19.1800
            6   C8y C    21.5825  -18.4800
            7   C8y C    24.0074  -18.4800
            8   C8y C    24.0074  -17.0800
            9   C8x C    22.7950  -16.3800
            10  C8x C    21.5825  -17.0800
            11  C8x C    24.0074  -21.2801
            12  C8x C    25.2198  -20.5801
            13  C8y C    25.2198  -19.1800
            14  C8x C    26.4323  -18.4800
            15  C8x C    26.4323  -17.0800
            16  C8y C    25.2198  -16.3800
            17  O1a O    25.2197  -14.9801
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1
            20   16  17 1


entry: C14520
name: --- - Chlorpyrifos-methyl - Chloropyriphos-methyl
formula: C7H7Cl3NO3PS
kcf:
ATOM        16
            1   O2b O    24.0162  -16.7178
            2   C1a C    26.4335  -15.3385
            3   P1a P    25.2128  -17.4184
            4   O2b O    25.2084  -18.8122
            5   C1a C    26.4143  -19.5164
            6   O2b O    26.4232  -16.7289
            7   S0  S    23.9948  -18.1140
            8   C8y C    22.7887  -17.4167
            9   C8y C    21.6047  -16.7235
            10  C8x C    20.3886  -17.4157
            11  C8y C    20.3800  -18.8150
            12  C8y C    21.5640  -19.5082
            13  N5x N    22.8500  -18.8160
            14  X   Cl   21.5386  -20.9229
            15  X   Cl   19.1500  -19.5151
            16  X   Cl   21.6133  -15.3259
BOND        16
            1     1   3 1
            2     6   2 1
            3     3   4 1
            4     4   5 1
            5     6   3 1
            6     3   7 2
            7     1   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   12  14 1
            15   11  15 1
            16    9  16 1


entry: C14521
name: --- - 2,4-Dibromophenol
formula: C6H4Br2O
kcf:
ATOM        9
            1   C8x C    12.3200  -15.4700
            2   C8x C    12.3200  -16.8700
            3   C8y C    13.5324  -17.5700
            4   C8x C    14.7449  -16.8700
            5   C8y C    14.7449  -15.4700
            6   C8y C    13.5324  -14.7700
            7   O1a O    13.5324  -13.3702
            8   X   Br   15.9760  -14.7590
            9   X   Br   13.5324  -18.9698
BOND        9
            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     6   7 1
            8     5   8 1
            9     3   9 1


entry: C14522
name: --- - 3-Ethyltoluene - 1-Methyl-3-ethylbenzene
formula: C9H12
kcf:
ATOM        9
            1   C8x C    16.3800  -18.6900
            2   C8x C    16.3800  -20.0900
            3   C8x C    17.5924  -20.7900
            4   C8y C    18.8049  -20.0900
            5   C8x C    18.8049  -18.6900
            6   C8y C    17.5924  -17.9900
            7   C1a C    17.5924  -16.5902
            8   C1b C    20.0360  -20.8010
            9   C1a C    21.2412  -20.1053
BOND        9
            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     6   7 1
            8     4   8 1
            9     8   9 1


entry: C14523
name: --- - Diisopropyl adipate
formula: C12H22O4
kcf:
ATOM        16
            1   C1a C     4.2700  -16.5200
            2   C1c C     5.4824  -17.2200
            3   O7a O     6.6949  -16.5200
            4   C7a C     7.9073  -17.2200
            5   C1b C     9.1197  -16.5200
            6   C1b C    10.3322  -17.2200
            7   C1b C    11.5446  -16.5200
            8   C1b C    12.7570  -17.2200
            9   C7a C    13.9695  -16.5200
            10  O7a O    15.1819  -17.2200
            11  C1c C    16.3944  -16.5200
            12  C1a C    17.6068  -17.2200
            13  C1a C     5.4824  -18.6198
            14  O7a O     7.9073  -18.6200
            15  O7a O    13.9695  -15.1203
            16  C1a C    16.3944  -15.1201
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 1
            13    4  14 2
            14    9  15 2
            15   11  16 1


entry: C14524
name: --- - Flucythrinate
formula: C26H23F2NO4
kcf:
ATOM        33
            1   O2a O    17.3963  -13.2456
            2   C8y C    18.5843  -13.9315
            3   C8x C    18.5844  -15.3369
            4   C8x C    19.7976  -16.0372
            5   C8y C    21.0106  -15.3367
            6   C8x C    21.0104  -13.9313
            7   C8x C    19.7973  -13.2310
            8   C1c C    22.2237  -16.0369
            9   C1c C    23.4193  -15.3463
            10  C1a C    24.6076  -16.0323
            11  C1a C    23.4193  -13.9367
            12  C1c C    16.1668  -13.9559
            13  X   F    14.9536  -13.2559
            14  X   F    16.1673  -15.3371
            15  C7a C    22.2240  -17.4380
            16  O7a O    23.4199  -18.1283
            17  O7a O    20.9938  -18.1488
            18  C1c C    23.4203  -19.5390
            19  C8y C    24.6119  -20.2269
            20  C3b C    22.1858  -20.2523
            21  C8x C    24.6123  -21.6401
            22  C8x C    25.8256  -22.3401
            23  C8x C    27.0384  -21.6394
            24  C8y C    27.0380  -20.2262
            25  C8x C    25.8248  -19.5262
            26  O2a O    28.2417  -19.5309
            27  C8y C    29.4452  -20.2256
            28  C8x C    29.4457  -21.6401
            29  C8x C    30.6590  -22.3400
            30  C8x C    31.8717  -21.6392
            31  C8x C    31.8712  -20.2247
            32  C8x C    30.6580  -19.5248
            33  N3a N    21.0000  -20.9300
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15    8  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 1
            20   18  20 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   19  25 1
            27   24  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   20  33 3


entry: C14525
name: --- - Mefenacet - 2-(1,3-Benzothiazol-2-yloxy)-N-methylacetanilide
formula: C16H14N2O2S
kcf:
ATOM        21
            1   C8x C    15.2600  -11.6900
            2   C8x C    15.2600  -13.0900
            3   C8x C    16.4724  -13.7900
            4   C8y C    17.6849  -13.0900
            5   C8y C    17.6849  -11.6900
            6   C8x C    16.4724  -10.9900
            7   N5x N    19.0164  -13.5226
            8   C8y C    19.8393  -12.3900
            9   S2x S    19.0164  -11.2574
            10  O2a O    21.2100  -12.3900
            11  C1b C    21.9100  -11.1776
            12  C5a C    23.3098  -11.1776
            13  O5a O    24.0197  -12.4068
            14  N1c N    24.0002   -9.9820
            15  C1a C    25.4097   -9.9818
            16  C8y C    23.3147   -8.7949
            17  C8x C    24.0026   -7.6033
            18  C8x C    23.3026   -6.3909
            19  C8x C    21.9026   -6.3909
            20  C8x C    21.2147   -7.5824
            21  C8x C    21.9147   -8.7949
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1


entry: C14526
name: --- - Esprocarb
formula: C15H23NOS
kcf:
ATOM        18
            1   C8x C    20.1600  -12.7400
            2   C8x C    20.1600  -14.1400
            3   C8x C    21.3724  -14.8400
            4   C8x C    22.5849  -14.1400
            5   C8y C    22.5849  -12.7400
            6   C8x C    21.3724  -12.0400
            7   C1b C    23.8160  -12.0290
            8   S2a S    25.0212  -12.7247
            9   C5a C    26.2035  -12.0419
            10  N1c N    27.3975  -12.7312
            11  O5a O    26.2035  -10.6402
            12  C1c C    28.5854  -12.0452
            13  C1b C    27.3977  -14.1397
            14  C1a C    26.1646  -14.8520
            15  C1c C    29.7765  -12.7329
            16  C1a C    28.5855  -10.6402
            17  C1a C    30.9659  -12.0461
            18  C1a C    29.7767  -14.1397
BOND        18
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   10  13 1
            14   13  14 1
            15   12  15 1
            16   12  16 1
            17   15  17 1
            18   15  18 1


entry: C14527
name: --- - Methyl methacrylate - MMA - Methyl 2-methylpropenoate
formula: C5H8O2
kcf:
ATOM        7
            1   C1a C    18.6200  -15.5400
            2   C2c C    19.8324  -16.2400
            3   C7a C    21.0279  -15.5496
            4   C2a C    19.8325  -17.6398
            5   O7a O    22.2153  -16.2351
            6   O7a O    21.0280  -14.1403
            7   C1a C    23.4065  -15.5471
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 2
            6     5   7 1


entry: C14528
formula: C15H12Cl4O2
name:
--- 
- Tetrachlorobisphenol A
- 3,3',5,5'-Tetrachlorobisphenol A
- Tetrachlorodian
- 2,2-Bis(4-hydroxy-3,5-dichlorophenyl)propane

kcf:
ATOM        21
            1   C8y C    19.8347  -16.6907
            2   C8y C    19.8347  -18.0665
            3   C8y C    21.0041  -18.7544
            4   C8x C    22.1736  -18.0665
            5   C8y C    22.1736  -16.6907
            6   C8x C    21.0041  -16.0028
            7   O1a O    18.5964  -18.6857
            8   C1d C    23.4118  -16.0028
            9   C8y C    24.5812  -16.6907
            10  C1a C    22.1736  -15.3149
            11  C1a C    24.5812  -15.3149
            12  C8x C    24.5812  -18.0665
            13  C8y C    25.7507  -18.7544
            14  C8y C    26.9889  -18.0665
            15  C8y C    26.9889  -16.6907
            16  C8x C    25.7507  -16.0028
            17  O1a O    28.1583  -18.7544
            18  X   Cl   18.5874  -15.9778
            19  X   Cl   21.0041  -20.1600
            20  X   Cl   25.7333  -20.1597
            21  X   Cl   28.2322  -15.9596
BOND        22
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19    1  18 1
            20    3  19 1
            21   13  20 1
            22   15  21 1


entry: C14529
name: --- - Dicyclohexyl phthalate
formula: C20H26O4
kcf:
ATOM        24
            1   C8x C    15.8200  -17.6400
            2   C8x C    15.8200  -19.0400
            3   C8x C    17.0324  -19.7400
            4   C8y C    18.2449  -19.0400
            5   C8y C    18.2449  -17.6400
            6   C8x C    17.0324  -16.9400
            7   C7a C    19.4760  -16.9290
            8   C7a C    19.4760  -19.7510
            9   O7a O    20.6812  -17.6247
            10  O7a O    19.4757  -15.5401
            11  O7a O    20.6812  -19.0553
            12  O7a O    19.4757  -21.1399
            13  C1y C    21.8635  -16.9419
            14  C1y C    21.8635  -19.7381
            15  C1x C    23.0575  -17.6312
            16  C1x C    24.2699  -16.9312
            17  C1x C    24.2699  -15.5312
            18  C1x C    23.0760  -14.8419
            19  C1x C    21.8635  -15.5419
            20  C1x C    21.8634  -21.1398
            21  C1x C    23.0758  -21.8399
            22  C1x C    24.2883  -21.1400
            23  C1x C    24.2884  -19.7383
            24  C1x C    23.0760  -19.0382
BOND        26
            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     5   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 2
            11    8  11 1
            12    8  12 2
            13    9  13 1
            14   11  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   14  24 1


entry: C14530
name: --- - 2-Hydroxyethyl methacrylate - HEMA
formula: C6H10O3
kcf:
ATOM        9
            1   C1a C     8.4023  -11.1788
            2   C2c C     9.6240  -11.8841
            3   C7a C    10.8286  -11.1885
            4   C2a C     9.6241  -13.2946
            5   O7a O    12.0251  -11.8792
            6   O7a O    10.8287   -9.7684
            7   C1b C    13.2254  -11.1859
            8   C1b C    14.4475  -11.8912
            9   O1a O    15.6353  -11.2049
BOND        8
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1


entry: C14531
name: --- - Azomycin
formula: C3H3N3O2
kcf:
ATOM        8
            1   N4x N    29.6683  -15.5228
            2   C8x C    29.2545  -16.7879
            3   C8y C    28.5840  -14.7301
            4   C8x C    27.9253  -16.7879
            5   N5x N    27.5055  -15.5228
            6   N2b N    28.5840  -13.4009 #+
            7   O3a O    29.7913  -12.7037
            8   O0  O    27.3400  -12.6833 #-
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 2
            5     3   6 1
            6     4   5 1
            7     6   7 2
            8     6   8 1


entry: C14532
name: --- - Fenoprop - 2-(2,4,5-Trichlorophenoxy)propionic acid - 2,4,5-TP - Silvex
formula: C9H7Cl3O3
kcf:
ATOM        15
            1   C8y C    12.6700  -15.1200
            2   C8y C    13.8600  -15.8200
            3   C8x C    11.4800  -15.8200
            4   O2a O    12.6700  -13.7200
            5   C8x C    13.8600  -17.2200
            6   X   Cl   15.1200  -15.1200
            7   C8y C    11.4800  -17.2200
            8   C1c C    13.8600  -13.0200
            9   C8y C    12.6700  -17.9200
            10  X   Cl   10.2200  -17.9200
            11  C6a C    13.8600  -11.6200
            12  X   Cl   12.6700  -19.3200
            13  O6a O    15.1200  -10.9200
            14  O6a O    12.6700  -10.9200
            15  C1a C    15.0753  -13.7151
BOND        15
            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     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    7   9 1
            15    8  15 1


entry: C14533
name: --- - 1,2,4-Trimethylbenzene - Pseudocumene
formula: C9H12
kcf:
ATOM        9
            1   C8x C    16.0300  -15.7500
            2   C8x C    16.0300  -17.1500
            3   C8y C    17.2424  -17.8500
            4   C8x C    18.4549  -17.1500
            5   C8y C    18.4549  -15.7500
            6   C8y C    17.2424  -15.0500
            7   C1a C    17.2424  -13.6502
            8   C1a C    19.6860  -15.0390
            9   C1a C    17.2424  -19.2498
BOND        9
            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     6   7 1
            8     5   8 1
            9     3   9 1


entry: C14534
name: --- - 1,2,4,5-Tetramethylbenzene - Durene
formula: C10H14
kcf:
ATOM        10
            1   C8x C    21.5329  -17.0534
            2   C8y C    21.5329  -18.4510
            3   C8y C    22.7433  -19.1499
            4   C8x C    23.9537  -18.4510
            5   C8y C    23.9537  -17.0534
            6   C8y C    22.7433  -16.3546
            7   C1a C    22.7433  -14.9571
            8   C1a C    25.1828  -16.3436
            9   C1a C    22.7433  -20.5473
            10  C1a C    20.3288  -19.1465
BOND        10
            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     6   7 1
            8     5   8 1
            9     3   9 1
            10    2  10 1


entry: C14535
name: --- - 4-t-Butylbenzoic acid - p-tert-Butylbenzoic acid
formula: C11H14O2
kcf:
ATOM        13
            1   C8y C    21.4200  -15.2581
            2   C1d C    21.4200  -16.6621
            3   C8x C    20.2033  -14.5620
            4   C8x C    22.6250  -14.5620
            5   C1a C    20.2091  -17.3583
            6   C1a C    22.6367  -17.2883
            7   C8x C    20.2033  -13.1580
            8   C8x C    22.6250  -13.1580
            9   C8y C    21.4200  -12.4619
            10  C6a C    21.4200  -11.0579
            11  O6a O    22.6367  -10.3617
            12  O6a O    20.2091  -10.3617
            13  C1a C    21.4214  -18.0600
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2
            13    2  13 1


entry: C14536
name: --- - Glycitein - 7,4'-Dihydroxy-6-methoxyisoflavone
formula: C16H12O5
kcf:
ATOM        21
            1   C8y C    15.7500  -16.7300
            2   C8y C    15.7500  -18.1300
            3   C8x C    16.9624  -18.8300
            4   C8y C    18.1749  -18.1300
            5   C8y C    18.1749  -16.7300
            6   C8x C    16.9624  -16.0300
            7   C8y C    19.3873  -18.8300
            8   C8y C    20.5997  -18.1300
            9   C8x C    20.5997  -16.7300
            10  O2x O    19.3873  -16.0300
            11  C8y C    21.7973  -18.8215
            12  C8x C    21.7973  -20.2297
            13  C8x C    23.0098  -20.9297
            14  C8y C    24.2222  -20.2297
            15  C8x C    24.2222  -18.8215
            16  C8x C    23.0097  -18.1215
            17  O1a O    25.4331  -20.9288
            18  O5x O    19.3873  -20.2300
            19  O1a O    14.5376  -16.0300
            20  O2a O    14.5376  -18.8300
            21  C1a C    13.3421  -18.1396
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20    7  18 2
            21    1  19 1
            22    2  20 1
            23   20  21 1


entry: C14537
formula: C15H20O6
name:
--- 
- Trimethylolpropane triacrylate
- 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol triacrylate
- TMPTA

kcf:
ATOM        21
            1   C1b C    28.8034  -20.9065
            2   C1d C    30.0134  -20.2078
            3   C1b C    28.7962  -19.5022
            4   C1b C    31.2166  -20.8993
            5   O7a O    31.2194  -22.2964
            6   O7a O    27.5850  -20.1986
            7   O7a O    28.7988  -18.1050
            8   C7a C    27.5901  -17.4041
            9   C7a C    26.3731  -20.8939
            10  C2b C    25.1652  -20.1920
            11  O7a O    26.3692  -22.2910
            12  C7a C    32.4308  -22.9927
            13  C2b C    32.4337  -24.3899
            14  C2b C    27.5928  -16.0070
            15  O7a O    33.6396  -22.2917
            16  O7a O    26.3788  -18.1006
            17  C1b C    31.2307  -19.5304
            18  C1a C    32.4234  -20.2431
            19  C2a C    26.3717  -15.2989
            20  C2a C    23.9358  -20.8975
            21  C2a C    33.6633  -25.0970
BOND        20
            1    12  15 2
            2     9  10 1
            3     8  16 2
            4     9  11 2
            5     1   2 1
            6     4   5 1
            7     2   3 1
            8     1   6 1
            9     3   7 1
            10    5  12 1
            11    2  17 1
            12    2   4 1
            13   17  18 1
            14   12  13 1
            15    7   8 1
            16    8  14 1
            17    6   9 1
            18   14  19 2
            19   10  20 2
            20   13  21 2


entry: C14538
formula: C18H26O6
name:
--- 
- Trimethylolpropane trimethacrylate
- 2-Ethyl-2(hydroxymethyl)-1,3-propanediol trimethacrylate
- TMPT

kcf:
ATOM        24
            1   C1b C    23.4134  -18.4565
            2   C1d C    24.6234  -17.7578
            3   C1b C    23.4062  -17.0522
            4   C1b C    25.8266  -18.4493
            5   O7a O    25.8294  -19.8464
            6   O7a O    22.1950  -17.7486
            7   O7a O    23.4088  -15.6550
            8   C7a C    22.2001  -14.9541
            9   C7a C    20.9831  -18.4439
            10  C2c C    19.7752  -17.7420
            11  O7a O    20.9792  -19.8410
            12  C7a C    27.0408  -20.5427
            13  C2c C    27.0437  -21.9399
            14  C2c C    22.2028  -13.5570
            15  O7a O    28.2496  -19.8417
            16  O7a O    20.9888  -15.6506
            17  C1b C    25.8407  -17.0804
            18  C1a C    27.0334  -17.7931
            19  C2a C    20.9817  -12.8489
            20  C2a C    18.5458  -18.4475
            21  C2a C    28.2733  -22.6470
            22  C1a C    23.3970  -12.8707
            23  C1a C    19.7782  -16.3104
            24  C1a C    25.8284  -22.6449
BOND        23
            1    12  15 2
            2     9  10 1
            3     8  16 2
            4     9  11 2
            5     1   2 1
            6     4   5 1
            7     2   3 1
            8     1   6 1
            9     3   7 1
            10    5  12 1
            11    2  17 1
            12    2   4 1
            13   17  18 1
            14   12  13 1
            15    7   8 1
            16    8  14 1
            17    6   9 1
            18   14  19 2
            19   10  20 2
            20   13  21 2
            21   14  22 1
            22   10  23 1
            23   13  24 1


entry: C14539
name: --- - Krm 1657
formula: C50H62N4O13
kcf:
ATOM        67
            1   C8y C     5.2449  -17.0458
            2   C8y C     5.2413  -17.8583
            3   C8y C     4.5454  -18.2667
            4   C5x C     4.5462  -19.0807
            5   C8y C     3.8324  -17.8674
            6   C1y C     3.1390  -16.6529
            7   C8y C     3.8344  -17.0609
            8   C8y C     4.5407  -16.6644
            9   C1y C     3.1456  -15.8441
            10  C1y C     3.8477  -15.4434
            11  C1y C     4.5615  -14.2417
            12  C1y C     3.8559  -14.6361
            13  C1y C     5.2549  -14.6503
            14  O1a O     5.2458  -15.4539
            15  C1y C     5.9578  -14.2543
            16  C2x C     6.6474  -14.6660
            17  C2y C     8.0247  -15.4837
            18  C2x C     8.0346  -14.6833
            19  C2x C     7.3439  -14.2723
            20  C5x C     7.3282  -15.8773
            21  C8y C     5.9341  -16.6486
            22  C8y C     6.6147  -17.0570
            23  N1x N     7.3138  -16.6735
            24  O5x O     5.1216  -19.6553
            25  C1y C     2.4306  -17.0542
            26  C2x C     2.4286  -17.8637
            27  C2x C     1.7285  -18.2645
            28  O2x O     1.7229  -19.0716
            29  C1z C     3.1217  -19.0813
            30  O2x O     3.1273  -18.2742
            31  C1a C     3.1167  -19.8917
            32  C1a C     8.7215  -15.8966
            33  O2a O     1.7300  -16.6477
            34  C1a C     1.0225  -17.0494
            35  C1a C     2.4292  -16.2417
            36  C1a C     4.5698  -13.4251
            37  C1a C     5.9627  -13.4419
            38  O7a O     2.4428  -15.4300
            39  O1a O     3.1589  -14.2192
            40  C7a C     1.7375  -15.0250
            41  C1a C     1.0318  -15.4300
            42  O7a O     1.7366  -14.2125
            43  O5x O     5.9401  -15.8361
            44  O1a O     4.5333  -15.8500
            45  C1a C     3.1417  -15.0375
            46  O5x O     6.6283  -15.4583
            47  C8y C     6.6489  -17.8557
            48  C8y C     5.9464  -18.2642
            49  N5x N     5.9463  -19.0772
            50  O2x O     7.3513  -18.2645
            51  C8y C     7.3511  -19.0775
            52  C8y C     6.6496  -19.4777
            53  C8y C     6.6464  -20.2920
            54  C8x C     7.3447  -20.6978
            55  C8y C     8.0504  -20.2975
            56  C8x C     8.0536  -19.4833
            57  N1y N     8.7499  -20.7041
            58  C1x C     8.7467  -21.5166
            59  C1x C     9.4512  -21.9277
            60  N1y N    10.1548  -21.5222
            61  C1x C    10.1580  -20.7097
            62  C1x C     9.4577  -20.2986
            63  C1b C    10.8593  -21.9333
            64  C1b C    11.5629  -21.5277
            65  C1a C    12.2674  -21.9388
            66  O1a O     5.9429  -20.6934
            67  C1a C     3.8292  -16.2333
BOND        73
            1     3   2 1
            2    17  32 1
            3    30   5 1
            4    25  33 1 #Down
            5    13  14 1 #Down
            6    33  34 1
            7    16  15 1
            8     6  35 1 #Down
            9    12  39 1 #Down
            10   15  13 1
            11   11  36 1 #Down
            12    5   7 1
            13   15  37 1 #Up
            14    6  25 1
            15    9  38 1 #Up
            16    1   2 2
            17    2  48 1
            18   38  40 1
            19   20  17 1
            20   40  41 1
            21   17  18 2
            22   40  42 2
            23   18  19 1
            24   21  43 2
            25   19  16 2
            26    8  44 1
            27   47  22 2
            28   10  45 1 #Up
            29   21   1 1
            30   20  46 2
            31    7   8 2
            32   10   9 1
            33   21  22 1
            34   22  23 1
            35   47  48 1
            36   48  49 2
            37   49  52 1
            38   51  50 1
            39   50  47 1
            40   23  20 1
            41    9   6 1
            42    4  24 2
            43    1   8 1
            44   26  25 1
            45   51  52 2
            46   52  53 1
            47   53  54 2
            48   54  55 1
            49   55  56 2
            50   56  51 1
            51    3   5 2
            52   13  11 1
            53   11  12 1
            54   12  10 1
            55   26  27 2
            56   27  28 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  57 1
            63   55  57 1
            64   29  30 1
            65   60  63 1
            66   28  29 1
            67   63  64 1
            68   29   4 1
            69   64  65 1
            70    4   3 1
            71   53  66 1
            72   29  31 1 #Down
            73    7  67 1


entry: C14540
name: --- - Rifamycin S
formula: C37H45NO12
kcf:
ATOM        50
            1   C5x C     4.5249   -7.4405
            2   C8y C     3.8282   -6.2250
            3   C8y C     3.8247   -7.0333
            4   C2x C     5.2244   -7.0394
            5   C8y C     3.1329   -7.4375
            6   C5x C     3.1337   -8.2473
            7   C8y C     2.4240   -7.0424
            8   C1y C     1.7307   -5.8320
            9   C8y C     2.4261   -6.2401
            10  C8y C     3.1282   -5.8435
            11  C1y C     1.7373   -5.0274
            12  C1y C     2.4393   -4.6309
            13  C1y C     3.1490   -3.4334
            14  C1y C     2.4475   -3.8278
            15  C1y C     3.8382   -3.8420
            16  O1a O     3.8291   -4.6414
            17  C1y C     4.5369   -3.4501
            18  C2x C     5.2224   -3.8577
            19  C2y C     6.5955   -4.6712
            20  C2x C     6.6055   -3.8749
            21  C2x C     5.9189   -3.4682
            22  C5x C     5.8990   -5.0607
            23  C5x C     4.5132   -5.8278
            24  C2y C     5.1938   -6.2362
            25  N1x N     5.8846   -5.8526
            26  O5x O     3.7049   -8.8220
            27  C1y C     1.0306   -6.2334
            28  C2x C     1.0286   -7.0387
            29  C2x C     0.3285   -7.4353
            30  O2x O     0.3229   -8.2383
            31  C1z C     1.7134   -8.2480
            32  O2x O     1.7190   -7.4450
            33  C1a C     1.7083   -9.0542
            34  C1a C     7.2882   -5.0841
            35  O2a O     0.3300   -5.8268
            36  C1a C    -0.3692   -6.2286
            37  C1a C     1.0292   -5.4250
            38  C1a C     3.1531   -2.6251
            39  C1a C     4.5461   -2.6419
            40  O7a O     1.0428   -4.6175
            41  O1a O     1.7506   -3.4108
            42  C7a C     0.3375   -4.2125
            43  C1a C    -0.3598   -4.6175
            44  O7a O     0.3366   -3.4042
            45  O5x O     4.5193   -5.0195
            46  O1a O     3.1208   -5.0333
            47  C1a C     1.7333   -4.2250
            48  O5x O     4.5214   -8.2489
            49  O5x O     5.2075   -4.6458
            50  C1a C     2.4208   -5.4125
BOND        53
            1     9  10 2
            2    23  24 1
            3    24  25 1
            4    25  22 1
            5    12  11 1
            6     6  26 2
            7    11   8 1
            8    28  27 1
            9    23   2 1
            10    5   3 1
            11   15  13 1
            12   13  14 1
            13   28  29 2
            14   29  30 1
            15   31  32 1
            16   30  31 1
            17   31   6 1
            18   14  12 1
            19   31  33 1 #Down
            20    5   7 2
            21   19  34 1
            22    6   5 1
            23   27  35 1 #Down
            24    2  10 1
            25   35  36 1
            26   15  16 1 #Down
            27    8  37 1 #Down
            28   14  41 1 #Down
            29   18  17 1
            30   13  38 1 #Down
            31   17  15 1
            32   17  39 1 #Up
            33   32   7 1
            34   11  40 1 #Up
            35    7   9 1
            36    8  27 1
            37   40  42 1
            38    2   3 2
            39   42  43 1
            40   22  19 1
            41   42  44 2
            42   19  20 2
            43   23  45 2
            44   20  21 1
            45   10  46 1
            46   21  18 2
            47   12  47 1 #Up
            48    3   1 1
            49    1  48 2
            50    1   4 1
            51   22  49 2
            52    4  24 2
            53    9  50 1


entry: C14541
name: --- - (R)-4'-Deoxyindenestrol
formula: C18H18O
kcf:
ATOM        19
            1   C8y C    19.6150  -16.9636
            2   C8x C    19.6150  -18.3650
            3   C8x C    20.8285  -19.0657
            4   C8y C    22.0422  -18.3650
            5   C8y C    22.0422  -16.9636
            6   C8x C    20.8285  -16.2629
            7   C2y C    23.3751  -18.7980
            8   C2y C    24.1988  -17.6643
            9   C1y C    23.3751  -16.5306
            10  C8y C    25.5708  -17.6643
            11  C8x C    26.2715  -18.8779
            12  C8x C    27.6729  -18.8779
            13  C8x C    28.3736  -17.6643
            14  C8x C    27.6729  -16.4507
            15  C8x C    26.2715  -16.4507
            16  C1a C    23.8066  -15.2025
            17  O1a O    18.4014  -16.2629
            18  C1b C    23.8066  -20.1261
            19  C1a C    25.1874  -20.4196
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1 #Up
            19    1  17 1
            20    7  18 1
            21   18  19 1


entry: C14542
name: --- - (S)-4'-Deoxyindenestrol
formula: C18H18O
kcf:
ATOM        19
            1   C8y C    19.6150  -16.9636
            2   C8x C    19.6150  -18.3650
            3   C8x C    20.8285  -19.0657
            4   C8y C    22.0422  -18.3650
            5   C8y C    22.0422  -16.9636
            6   C8x C    20.8285  -16.2629
            7   C2y C    23.3751  -18.7980
            8   C2y C    24.1988  -17.6643
            9   C1y C    23.3751  -16.5306
            10  C8y C    25.5708  -17.6643
            11  C8x C    26.2715  -18.8779
            12  C8x C    27.6729  -18.8779
            13  C8x C    28.3736  -17.6643
            14  C8x C    27.6729  -16.4507
            15  C8x C    26.2715  -16.4507
            16  C1a C    23.8066  -15.2025
            17  O1a O    18.4014  -16.2629
            18  C1b C    23.8066  -20.1261
            19  C1a C    25.1874  -20.4196
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1 #Down
            19    1  17 1
            20    7  18 1
            21   18  19 1


entry: C14543
name: --- - (R)-5-Deoxyindenestrol
formula: C18H18O
kcf:
ATOM        19
            1   C8x C    19.6150  -16.9636
            2   C8x C    19.6150  -18.3650
            3   C8x C    20.8285  -19.0657
            4   C8y C    22.0422  -18.3650
            5   C8y C    22.0422  -16.9636
            6   C8x C    20.8285  -16.2629
            7   C2y C    23.3751  -18.7980
            8   C2y C    24.1988  -17.6643
            9   C1y C    23.3751  -16.5306
            10  C8y C    25.5708  -17.6643
            11  C8x C    26.2715  -18.8779
            12  C8x C    27.6729  -18.8779
            13  C8y C    28.3736  -17.6643
            14  C8x C    27.6729  -16.4507
            15  C8x C    26.2715  -16.4507
            16  C1a C    23.8066  -15.2025
            17  C1b C    23.8066  -20.1261
            18  C1a C    25.1874  -20.4196
            19  O1a O    29.7498  -17.6639
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1 #Up
            19    7  17 1
            20   17  18 1
            21   13  19 1


entry: C14544
name: --- - (S)-5-Deoxyindenestrol
formula: C18H18O
kcf:
ATOM        19
            1   C8x C    18.3718  -16.9781
            2   C8x C    18.3718  -18.3807
            3   C8x C    19.5864  -19.0820
            4   C8y C    20.8011  -18.3807
            5   C8y C    20.8011  -16.9781
            6   C8x C    19.5864  -16.2768
            7   C2y C    22.1351  -18.8141
            8   C2y C    22.9596  -17.6794
            9   C1y C    22.1351  -16.5448
            10  C8y C    24.3327  -17.6794
            11  C8x C    25.0340  -18.8941
            12  C8x C    26.4366  -18.8941
            13  C8y C    27.1379  -17.6794
            14  C8x C    26.4366  -16.4648
            15  C8x C    25.0340  -16.4648
            16  C1a C    22.5670  -15.2155
            17  C1b C    22.5670  -20.1434
            18  C1a C    23.9490  -20.4371
            19  O1a O    28.5153  -17.6790
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1 #Down
            19    7  17 1
            20   17  18 1
            21   13  19 1


entry: C14545
name: --- - (S)-Indenestrol A
formula: C18H18O2
kcf:
ATOM        20
            1   C8y C    20.7398  -19.2034
            2   C8x C    20.7398  -20.5996
            3   C8x C    21.9963  -21.2977
            4   C8y C    23.1831  -20.5996
            5   C8y C    23.1831  -19.2034
            6   C8x C    21.9963  -18.5053
            7   C2y C    24.5094  -21.0184
            8   C2y C    25.3471  -19.9015
            9   C1y C    24.5094  -18.7148
            10  C8y C    26.7433  -19.9015
            11  C8x C    27.4414  -21.0882
            12  C8x C    28.8375  -21.0882
            13  C8y C    29.5356  -19.9015
            14  C8x C    28.8375  -18.6450
            15  C8x C    27.4414  -18.6450
            16  C1a C    24.9283  -17.3884
            17  C1b C    24.9283  -22.3448
            18  C1a C    26.3244  -22.6240
            19  O1a O    30.8620  -19.9015
            20  O1a O    19.5530  -18.5053
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1 #Down
            19    7  17 1
            20   17  18 1
            21   13  19 1
            22    1  20 1


entry: C14546
name: --- - (R)-Indenestrol A
formula: C18H18O2
kcf:
ATOM        20
            1   C8y C    15.6800  -17.9200
            2   C8x C    15.6800  -19.3200
            3   C8x C    16.9400  -20.0200
            4   C8y C    18.1300  -19.3200
            5   C8y C    18.1300  -17.9200
            6   C8x C    16.9400  -17.2200
            7   C2y C    19.4600  -19.7400
            8   C2y C    20.3000  -18.6200
            9   C1y C    19.4600  -17.4300
            10  C8y C    21.7000  -18.6200
            11  C8x C    22.4000  -19.8100
            12  C8x C    23.8000  -19.8100
            13  C8y C    24.5000  -18.6200
            14  C8x C    23.8000  -17.3600
            15  C8x C    22.4000  -17.3600
            16  C1a C    19.8800  -16.1000
            17  C1b C    19.8800  -21.0700
            18  C1a C    21.2800  -21.3500
            19  O1a O    25.8300  -18.6200
            20  O1a O    14.4900  -17.2200
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1 #Up
            19    7  17 1
            20   17  18 1
            21   13  19 1
            22    1  20 1


entry: C14547
name: --- - (S)-Indenestrol B
formula: C18H18O2
kcf:
ATOM        20
            1   C8y C    10.0800  -19.1800
            2   C8x C    10.0800  -20.5800
            3   C8x C    11.3400  -21.2800
            4   C8y C    12.5300  -20.5800
            5   C8y C    12.5300  -19.1800
            6   C8x C    11.3400  -18.4800
            7   C1y C    13.8600  -21.0000
            8   C2y C    14.7000  -19.8800
            9   C2y C    13.8600  -18.6900
            10  C8y C    16.1000  -19.8800
            11  C8x C    16.8000  -21.0700
            12  C8x C    18.2000  -21.0700
            13  C8y C    18.9000  -19.8800
            14  C8x C    18.2000  -18.6200
            15  C8x C    16.8000  -18.6200
            16  C1a C    14.2800  -17.3600
            17  C1b C    14.2800  -22.3300
            18  C1a C    15.6800  -22.6100
            19  O1a O    20.2300  -19.8800
            20  O1a O     8.8900  -18.4800
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1
            19    7  17 1 #Up
            20   17  18 1
            21   13  19 1
            22    1  20 1


entry: C14548
name: --- - (R)-Indenestrol B
formula: C18H18O2
kcf:
ATOM        20
            1   C8y C    18.9424  -17.0275
            2   C8x C    18.9424  -18.4236
            3   C8x C    20.1989  -19.1217
            4   C8y C    21.3857  -18.4236
            5   C8y C    21.3857  -17.0275
            6   C8x C    20.1989  -16.3294
            7   C1y C    22.7120  -18.8425
            8   C2y C    23.5497  -17.7256
            9   C2y C    22.7120  -16.5388
            10  C8y C    24.9459  -17.7256
            11  C8x C    25.6440  -18.9123
            12  C8x C    27.0402  -18.9123
            13  C8y C    27.7382  -17.7256
            14  C8x C    27.0402  -16.4690
            15  C8x C    25.6440  -16.4690
            16  C1a C    23.1309  -15.2125
            17  C1b C    23.1309  -20.1689
            18  C1a C    24.5271  -20.4481
            19  O1a O    29.0646  -17.7256
            20  O1a O    17.7557  -16.3294
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1
            19    7  17 1 #Down
            20   17  18 1
            21   13  19 1
            22    1  20 1


entry: C14549
name: --- - Triphenylsilanol - Triphenylhydroxysilane
formula: C18H16OSi
kcf:
ATOM        20
            1   Z   Si   24.9577  -17.8165
            2   C8y C    23.2123  -17.8224
            3   C8y C    24.9577  -19.0961
            4   C8y C    24.9638  -16.5605
            5   C8x C    22.5283  -16.5486
            6   C8x C    22.5046  -19.0314
            7   C8x C    23.7608  -19.7862
            8   C8x C    26.1549  -19.7862
            9   C8x C    26.2021  -15.8528
            10  C8x C    23.7371  -15.8528
            11  C8x C    21.1246  -16.5842
            12  C8x C    21.0953  -19.0253
            13  C8x C    23.7608  -21.1661
            14  C8x C    26.1549  -21.1661
            15  C8x C    26.1963  -14.4258
            16  C8x C    23.7313  -14.4315
            17  C8x C    20.4054  -17.7928
            18  C8x C    24.9577  -21.8560
            19  C8x C    24.9577  -13.7182
            20  O1a O    26.3484  -17.8199
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 2
            17   13  18 1
            18   15  19 2
            19   12  17 1
            20   14  18 2
            21   16  19 1
            22    1  20 1


entry: C14550
name: --- - 4-n-Nonylphenol - p-Nonylphenol
formula: C15H24O
kcf:
ATOM        16
            1   C8x C    20.9654  -16.3997
            2   C8x C    22.2033  -18.4947
            3   C8x C    19.8260  -17.1146
            4   C8x C    20.9939  -19.2096
            5   C8y C    22.1890  -17.0897
            6   C8y C    19.8400  -18.5193
            7   C1b C    23.3986  -16.3748
            8   C1b C    24.6224  -17.0652
            9   C1b C    25.8319  -16.3503
            10  C1b C    28.2652  -16.3256
            11  C1b C    27.0557  -17.0404
            12  O1a O    18.5604  -19.2341
            13  C1b C    29.4891  -17.0158
            14  C1b C    30.6826  -16.3104
            15  C1b C    31.8847  -16.9883
            16  C1a C    33.0548  -16.2969
BOND        16
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6  12 1
            9     7   8 1
            10    8   9 1
            11    9  11 1
            12   10  11 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1


entry: C14551
name: --- - Diethylstilbestrol monomethyl ether - Mestilbol
formula: C19H22O2
kcf:
ATOM        21
            1   C2c C    23.4326  -17.0777
            2   C2c C    23.4439  -18.4693
            3   C8y C    22.2156  -16.3848
            4   C8y C    24.6552  -19.1679
            5   C8x C    21.0044  -17.0777
            6   C8x C    22.2156  -14.9817
            7   C8x C    24.6552  -20.5654
            8   C8x C    25.8662  -18.4634
            9   C8x C    19.7935  -16.3848
            10  C8x C    21.0044  -14.2771
            11  C8x C    25.8721  -21.2640
            12  C8x C    27.0830  -19.1620
            13  C8y C    19.7935  -14.9817
            14  C8y C    27.0830  -20.5594
            15  C1b C    24.6519  -16.3620
            16  C1a C    25.8679  -17.0525
            17  C1b C    22.2344  -19.1745
            18  C1a C    21.0407  -18.4920
            19  O1a O    18.5916  -14.2904
            20  O2a O    28.3108  -21.2653
            21  C1a C    29.4925  -20.5801
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    9  13 2
            13   11  14 2
            14   10  13 1
            15   12  14 1
            16    1  15 1
            17   15  16 1
            18    2  17 1
            19   17  18 1
            20   13  19 1
            21   14  20 1
            22   20  21 1


entry: C14552
name: --- - 11-Ketoetiocholanolone - 3alpha-Hydroxy-5beta-androstane-11,17-dione
formula: C19H28O3
kcf:
ATOM        22
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C5x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C5x C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O5x O    26.3498  -14.7490
            20  O1a O    18.0577  -20.8938
            21  C1a C    21.6300  -17.4300
            22  O5x O    21.6100  -16.0958
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1 #Down
            24    5  21 1 #Up
            25   14  22 2


entry: C14553
name: --- - 3alpha,11beta-Dihydroxy-5beta-androstane-17-one - 11beta-Hydroxyetiocholanolone
formula: C19H30O3
kcf:
ATOM        22
            1   C1x C    19.8539  -18.4956
            2   C1y C    19.8539  -19.8570
            3   C1x C    21.0328  -20.5376
            4   C1y C    22.2118  -19.8570
            5   C1z C    22.2118  -18.4956
            6   C1x C    21.0328  -17.8150
            7   C1x C    23.3907  -20.5376
            8   C1x C    24.5696  -19.8570
            9   C1y C    24.5696  -18.4956
            10  C1y C    23.3907  -17.8150
            11  C1y C    25.7486  -17.8150
            12  C1z C    25.7486  -16.4537
            13  C1x C    24.5696  -15.7731
            14  C1y C    23.3907  -16.4537
            15  C1x C    28.1064  -17.8150
            16  C1x C    28.1064  -16.4537
            17  C5x C    26.9275  -15.7731
            18  C1a C    25.7757  -15.0925
            19  O5x O    26.9327  -14.4118
            20  O1a O    18.6334  -20.5619
            21  C1a C    22.2088  -17.0951
            22  O1a O    22.1887  -15.7598
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1 #Down
            24    5  21 1 #Up
            25   14  22 1 #Up


entry: C14554
name: --- - Deoxycorticosterone acetate - 21-Acetoxypregn-4-ene-3,20-dione - Percotol
formula: C23H32O4
kcf:
ATOM        27
            1   C1x C    24.6766  -17.2421
            2   C5x C    24.6766  -18.6035
            3   C2x C    25.8556  -19.2843
            4   C2y C    27.0347  -18.6035
            5   C1z C    27.0347  -17.2421
            6   C1x C    25.8556  -16.5613
            7   C1x C    28.2138  -19.2843
            8   C1x C    29.3928  -18.6035
            9   C1y C    29.3928  -17.2421
            10  C1y C    28.2138  -16.5613
            11  C1y C    30.5719  -16.5613
            12  C1z C    30.5719  -15.1998
            13  C1x C    29.3928  -14.5191
            14  C1x C    28.2138  -15.1998
            15  C1x C    32.9300  -16.5613
            16  C1x C    32.9300  -15.1998
            17  C1y C    31.7510  -14.5191
            18  C5a C    31.7510  -12.8156
            19  O5a O    32.9340  -12.1327
            20  C1b C    30.5759  -12.1371
            21  O7a O    29.4152  -12.8074
            22  C7a C    28.2596  -12.1402
            23  C1a C    27.1017  -12.8090
            24  O7a O    28.2594  -10.7736
            25  O5x O    23.4975  -19.2843
            26  C1a C    30.5719  -13.8383
            27  C1a C    27.0347  -15.8805
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 2
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28    2  25 2
            29   12  26 1 #Up
            30    5  27 1 #Up


entry: C14555
formula: C20H30O3
name:
--- 
- 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
- 11alpha-Hydroxy-17alpha-methyltestosterone

kcf:
ATOM        23
            1   C1x C    18.0456  -19.8365
            2   C5x C    18.0456  -21.1987
            3   C2x C    19.2251  -21.8797
            4   C2y C    20.4048  -21.1987
            5   C1z C    20.4048  -19.8365
            6   C1x C    19.2251  -19.1555
            7   C1x C    21.5844  -21.8797
            8   C1x C    22.7640  -21.1987
            9   C1y C    22.7640  -19.8365
            10  C1y C    21.5844  -19.1555
            11  C1y C    23.9437  -19.1555
            12  C1z C    23.9437  -17.7934
            13  C1x C    22.7640  -17.1124
            14  C1y C    21.5844  -17.7934
            15  C1x C    26.3029  -19.1555
            16  C1x C    26.3029  -17.7934
            17  C1z C    25.1233  -17.1124
            18  C1a C    23.9708  -16.4314
            19  O1a O    25.1285  -15.7503
            20  O5x O    16.8243  -21.9040
            21  C1a C    20.4018  -18.4351
            22  O1a O    20.3479  -17.0794
            23  C1a C    26.4600  -16.7300
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25   14  22 1 #Down
            26   17  23 1 #Down


entry: C14556
name: --- - 9-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8y C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    17.9623  -17.4391
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   19  21 1


entry: C14557
name: --- - 8-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8y C    19.1947  -19.5449
            21  O1a O    17.9838  -20.2575
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   20  21 1


entry: C14558
name: --- - 7-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8y C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    20.4725  -21.6296
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   18  21 1


entry: C14559
name: --- - 5-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8y C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    25.2020  -21.6300
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   10  21 1


entry: C14560
name: --- - 4-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8y C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    27.6653  -20.2422
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   13  21 1


entry: C14561
name: --- - 2,4,6-Triphenyl-1-hexene
formula: C24H24
kcf:
ATOM        24
            1   C8x C    13.1600  -18.4800
            2   C8x C    13.1600  -19.8800
            3   C8x C    14.3724  -20.5800
            4   C8x C    15.5849  -19.8800
            5   C8y C    15.5849  -18.4800
            6   C8x C    14.3724  -17.7800
            7   C2c C    16.8160  -17.7690
            8   C1b C    18.0212  -18.4647
            9   C1c C    19.2035  -17.7819
            10  C8y C    20.3975  -18.4712
            11  C8x C    20.3977  -19.8797
            12  C8x C    21.6103  -20.5795
            13  C8x C    22.8226  -19.8793
            14  C8x C    22.8224  -18.4708
            15  C8x C    21.6098  -17.7710
            16  C2a C    16.8157  -16.3801
            17  C1b C    19.2034  -16.3802
            18  C1b C    17.9734  -15.6700
            19  C8y C    17.9900  -14.2800
            20  C8x C    19.2807  -13.5945
            21  C8x C    19.2274  -12.1946
            22  C8x C    18.0234  -11.4802
            23  C8x C    16.8027  -12.1657
            24  C8x C    16.7860  -13.5656
BOND        26
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    7  16 2
            18    9  17 1
            19   17  18 1
            20   18  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


entry: C14562
name: --- - 2,4-Diphenyl-1-butene
formula: C16H16
kcf:
ATOM        16
            1   C8x C    18.5364  -20.2109
            2   C8x C    18.5364  -21.6094
            3   C8x C    19.7475  -22.3087
            4   C8x C    20.9588  -21.6094
            5   C8y C    20.9588  -20.2109
            6   C8x C    19.7475  -19.5116
            7   C2c C    22.1886  -19.5006
            8   C1b C    23.3926  -20.1956
            9   C1b C    24.5736  -19.5135
            10  C8y C    25.7664  -20.2021
            11  C8x C    25.7666  -21.6091
            12  C8x C    26.9779  -22.3082
            13  C8x C    28.1890  -21.6087
            14  C8x C    28.1888  -20.2017
            15  C8x C    26.9774  -19.5026
            16  C2a C    22.1883  -18.1132
BOND        17
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    7  16 2


entry: C14563
name: --- - 12-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8y C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    24.0285  -13.9301
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   11  21 1


entry: C14564
name: --- - 11-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8y C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8x C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    21.6037  -15.3367
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25    8  21 1


entry: C14565
name: --- - 10-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0284  -18.1439
            2   C8y C    25.2193  -17.4433
            3   C8y C    22.8374  -17.4433
            4   C8y C    24.0284  -19.5449
            5   C8y C    25.2193  -16.0423
            6   C8y C    26.4802  -18.1439
            7   C8y C    21.6465  -18.1439
            8   C8x C    22.8374  -16.0423
            9   C8x C    22.8374  -20.2455
            10  C8x C    25.2193  -20.2455
            11  C8x C    24.0284  -15.3417
            12  C8x C    26.4802  -15.3417
            13  C8x C    26.4802  -19.5449
            14  C8x C    27.6711  -17.4433
            15  C8y C    21.6465  -19.5449
            16  C8y C    20.3856  -17.4433
            17  C8x C    27.6711  -16.0423
            18  C8x C    20.4556  -20.2455
            19  C8x C    19.1947  -18.1439
            20  C8x C    19.1947  -19.5449
            21  O1a O    20.3683  -16.0300
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   16  21 1


entry: C14566
name: --- - Diethyl adipate - Diethyl hexanedioate
formula: C10H18O4
kcf:
ATOM        14
            1   C7a C    20.3462  -18.1379
            2   C1b C    21.5609  -17.4339
            3   O7a O    19.1375  -17.4454
            4   O7a O    20.3522  -19.5404
            5   C1b C    22.7756  -18.1321
            6   C1b C    23.9844  -17.4279
            7   C1b C    25.1991  -18.1261
            8   C7a C    26.4138  -17.4221
            9   O7a O    27.6225  -18.1146
            10  O7a O    26.4078  -16.0196
            11  C1b C    17.9140  -18.1577
            12  C1a C    16.6918  -17.4581
            13  C1b C    28.8460  -17.4023
            14  C1a C    30.0682  -18.1019
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    3  11 1
            11   11  12 1
            12    9  13 1
            13   13  14 1


entry: C14567
name: --- - Acetyleugenol
formula: C12H14O3
kcf:
ATOM        15
            1   C8y C    17.9483  -10.9436
            2   C1b C    19.1550  -10.2381
            3   C8x C    17.9483  -12.3484
            4   C8x C    16.7357  -10.2381
            5   C2b C    20.3617  -10.9376
            6   C8y C    16.7357  -13.0421
            7   C8x C    15.5176  -10.9436
            8   C2a C    21.5684  -10.2324
            9   C8y C    15.5176  -12.3484
            10  O2a O    16.7357  -14.4470
            11  O7a O    14.3050  -13.0421
            12  C1a C    15.5233  -15.1522
            13  C7a C    13.0925  -12.3484
            14  C1a C    11.8916  -13.0421
            15  O7a O    13.0925  -10.9436
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1


entry: C14568
name: --- - Bromobutide - Sumiherb - 2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide
formula: C15H22BrNO2
kcf:
ATOM        19
            1   C8x C    19.7910   -8.6502
            2   C8y C    19.7910   -9.9964
            3   C8x C    20.9568  -10.6695
            4   C8x C    22.1227   -9.9964
            5   C8y C    22.1227   -8.6502
            6   C8x C    20.9568   -7.9772
            7   C1d C    23.3125   -7.9772
            8   N1b N    24.4784   -8.6502
            9   C5a C    25.6442   -7.9772
            10  C1a C    22.5506   -6.9029
            11  C1a C    23.8241   -6.9029
            12  O1a O    18.6253  -10.6695
            13  C1c C    26.8395   -8.6675
            14  C1d C    28.0245   -7.9835
            15  X   Br   26.8397  -10.0797
            16  C1a C    28.3500   -6.6500
            17  C1a C    29.4000   -8.1900
            18  C1a C    28.3500   -9.3100
            19  O5a O    25.6442   -6.5802
BOND        19
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11    7  11 1
            12    2  12 1
            13    9  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   14  17 1
            18   14  18 1
            19    9  19 2


entry: C14569
name: --- - 4,4'-Biphenyldithiol - 4,4'-Dimercaptobiphenyl - 4,4'-Thiobiphenyl
formula: C12H10S2
kcf:
ATOM        14
            1   C8x C    20.3140  -18.1496
            2   C8y C    20.3140  -19.5501
            3   C8x C    21.5269  -20.2504
            4   C8x C    22.7400  -19.5501
            5   C8y C    22.7400  -18.1496
            6   C8x C    21.5269  -17.4494
            7   C8y C    23.9713  -17.4382
            8   C8x C    25.1772  -18.1343
            9   C8x C    26.3898  -17.4338
            10  C8y C    26.3898  -16.0332
            11  C8x C    25.1844  -15.3374
            12  C8x C    23.9712  -16.0377
            13  S1a S    27.6038  -15.3323
            14  S1a S    19.1000  -20.2511
BOND        15
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    2  14 1


entry: C14570
name: --- - Dimethyl adipate - Dimethyl hexanedioate
formula: C8H14O4
kcf:
ATOM        12
            1   C7a C    20.3462  -18.1379
            2   C1b C    21.5609  -17.4339
            3   O7a O    19.1375  -17.4454
            4   O7a O    20.3522  -19.5404
            5   C1b C    22.7756  -18.1321
            6   C1b C    23.9844  -17.4279
            7   C1b C    25.1991  -18.1261
            8   C7a C    26.4138  -17.4221
            9   O7a O    27.6225  -18.1146
            10  O7a O    26.4078  -16.0196
            11  C1a C    17.9140  -18.1577
            12  C1a C    28.8460  -17.4023
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    3  11 1
            11    9  12 1


entry: C14571
name: --- - Dimepiperate - S-1-Methyl-1-phenylethyl piperidine 1-carbothioate
formula: C15H21NOS
kcf:
ATOM        18
            1   C1x C    27.7900  -19.4600
            2   C1x C    27.7900  -20.8600
            3   C1x C    28.9800  -21.5600
            4   C1x C    30.2400  -20.8600
            5   C1x C    30.2400  -19.4600
            6   N1y N    28.9800  -18.7600
            7   C5a C    28.9800  -17.3600
            8   O5a O    27.7900  -16.6600
            9   S2a S    30.1700  -16.6600
            10  C1d C    31.3881  -17.3501
            11  C8y C    32.5695  -16.6550
            12  C1a C    32.4498  -18.4094
            13  C1a C    30.0863  -18.4250
            14  C8x C    33.7749  -17.3380
            15  C8x C    34.9816  -16.6282
            16  C8x C    34.9703  -15.2282
            17  C8x C    33.7649  -14.5453
            18  C8x C    32.5582  -15.2551
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   11  18 1


entry: C14572
name: --- - 2-Ethyltoluene - o-Methylethylbenzene - 1-Ethyl-2-methylbenzene
formula: C9H12
kcf:
ATOM        9
            1   C8x C    20.1600  -19.2500
            2   C8x C    20.1600  -20.6500
            3   C8x C    21.3724  -21.3500
            4   C8x C    22.5849  -20.6500
            5   C8y C    22.5849  -19.2500
            6   C8y C    21.3724  -18.5500
            7   C1a C    21.3724  -17.1502
            8   C1b C    23.8160  -18.5390
            9   C1a C    25.0212  -19.2347
BOND        9
            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     6   7 1
            8     5   8 1
            9     8   9 1


entry: C14573
name: --- - 3,3',4,4',5-Pentachlorobiphenyl - PCB 126
formula: C12H5Cl5
kcf:
ATOM        17
            1   C8x C    20.3336  -18.1705
            2   C8y C    20.3336  -19.5675
            3   C8y C    21.5433  -20.2659
            4   C8x C    22.7532  -19.5675
            5   C8y C    22.7532  -18.1705
            6   C8x C    21.5433  -17.4722
            7   C8y C    23.9815  -17.4611
            8   C8x C    25.1841  -18.1553
            9   C8y C    26.3937  -17.4567
            10  C8y C    26.3937  -16.0598
            11  C8y C    25.1912  -15.3657
            12  C8x C    23.9814  -16.0642
            13  X   Cl   25.1913  -14.0000
            14  X   Cl   27.6161  -15.3543
            15  X   Cl   27.5918  -18.1481
            16  X   Cl   21.5429  -21.6999
            17  X   Cl   19.0818  -20.2899
BOND        18
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   10  14 1
            16    9  15 1
            17    3  16 1
            18    2  17 1


entry: C14574
formula: C16H14Cl2O3
name:
--- 
- Chlorobenzilate
- Ethyl-4,4'-dichlorobenzilate
- Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate

kcf:
ATOM        21
            1   C8x C     7.3500   -9.9400
            2   C8y C     7.3500  -11.3400
            3   C8x C     8.6100  -12.0400
            4   C8x C     9.8000  -11.3400
            5   C8y C     9.8000   -9.9400
            6   C8x C     8.6100   -9.2400
            7   X   Cl    6.1600  -12.0400
            8   C1d C    10.9900   -9.2400
            9   C8y C    12.1800  -10.0100
            10  O1a O     9.8000   -8.5400
            11  C7a C    12.2500   -8.5400
            12  C8x C    12.1800  -11.3400
            13  C8x C    13.4400  -12.1100
            14  C8y C    14.6300  -11.4100
            15  C8x C    14.6300  -10.0100
            16  C8x C    13.4400   -9.3100
            17  X   Cl   15.8200  -12.1100
            18  O7a O    11.9000   -7.2100
            19  O7a O    13.6500   -8.5400
            20  C1b C    14.3500   -7.3500
            21  C1a C    15.7500   -7.3614
BOND        22
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19   11  18 2
            20   11  19 1
            21   19  20 1
            22   20  21 1


entry: C14575
name: --- - Di-n-heptyl phthalate
formula: C22H34O4
kcf:
ATOM        26
            1   C8x C    19.1552  -17.1212
            2   C8x C    19.1552  -18.5261
            3   C8x C    20.3718  -19.2285
            4   C8y C    21.5886  -18.5261
            5   C8y C    21.5886  -17.1212
            6   C8x C    20.3718  -16.4186
            7   C7a C    22.8240  -16.4076
            8   C7a C    22.8240  -19.2395
            9   O7a O    24.0334  -17.1058
            10  O7a O    24.0334  -18.5413
            11  O7a O    22.8237  -15.0138
            12  O7a O    22.8237  -20.6333
            13  C1b C    25.2198  -16.4206
            14  C1b C    25.2198  -19.2266
            15  C1b C    26.4180  -17.1123
            16  C1b C    26.4180  -18.5348
            17  C1b C    27.6496  -19.2462
            18  C1b C    27.6366  -16.4085
            19  C1b C    28.8466  -17.1068
            20  C1b C    30.0654  -16.4030
            21  C1b C    31.2932  -17.1123
            22  C1a C    32.5172  -16.4063
            23  C1b C    28.8608  -18.5472
            24  C1b C    30.0586  -19.2392
            25  C1b C    31.2450  -18.5545
            26  C1a C    32.4365  -19.2429
BOND        26
            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     5   7 1
            8     4   8 1
            9     7   9 1
            10    8  10 1
            11    7  11 2
            12    8  12 2
            13    9  13 1
            14   10  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1


entry: C14576
name: --- - 6-Hydroxybenzo[a]pyrene
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    24.0192  -18.1370
            2   C8y C    25.2097  -17.4367
            3   C8y C    22.8287  -17.4367
            4   C8y C    24.0192  -19.5375
            5   C8y C    25.2097  -16.0362
            6   C8y C    26.4701  -18.1370
            7   C8y C    21.6382  -18.1370
            8   C8x C    22.8287  -16.0362
            9   C8y C    22.8287  -20.2378
            10  C8x C    25.2097  -20.2378
            11  C8x C    24.0192  -15.3359
            12  C8x C    26.4701  -15.3359
            13  C8x C    26.4701  -19.5375
            14  C8x C    27.6606  -17.4367
            15  C8y C    21.6382  -19.5375
            16  C8x C    20.3778  -17.4367
            17  C8x C    27.6606  -16.0362
            18  C8x C    20.4478  -20.2378
            19  C8x C    19.1874  -18.1370
            20  C8x C    19.1874  -19.5375
            21  O1a O    22.8286  -21.6300
BOND        25
            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     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25    9  21 1


entry: C14577
name: --- - Diisooctyl phthalate
formula: C24H38O4
kcf:
ATOM        28
            1   C8x C    20.4309  -18.5612
            2   C8x C    20.4320  -19.9648
            3   C8x C    21.6456  -17.8585
            4   C8x C    21.6479  -20.6656
            5   C8y C    22.8617  -18.5592
            6   C8y C    22.8629  -19.9628
            7   C7a C    24.0767  -17.8566
            8   C7a C    24.0791  -20.6635
            9   O7a O    25.2927  -18.5573
            10  O7a O    25.2938  -19.9608
            11  O7a O    24.0756  -16.4282
            12  O7a O    24.0800  -22.2527
            13  C1b C    25.2856  -15.7284
            14  C1b C    26.4792  -16.4164
            15  C1b C    27.6716  -15.7267
            16  C1b C    28.8667  -16.4156
            17  C1b C    30.0583  -15.7263
            18  C1c C    31.2537  -16.4154
            19  C1b C    25.2846  -22.9474
            20  C1b C    26.4788  -22.2570
            21  C1b C    27.6727  -22.9454
            22  C1b C    28.8651  -22.2560
            23  C1b C    30.0599  -22.9449
            24  C1a C    32.4453  -15.7263
            25  C1a C    31.2548  -17.8273
            26  C1c C    31.2519  -22.2557
            27  C1a C    32.4470  -22.9447
            28  C1a C    31.2512  -20.8466
BOND        28
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 2
            10    8  10 2
            11    7  11 1
            12    8  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  24 1
            25   18  25 1
            26   23  26 1
            27   26  27 1
            28   26  28 1


entry: C14578
name: --- - Diisodecyl phthalate
formula: C28H46O4
kcf:
ATOM        32
            1   C8x C    19.2400  -18.5603
            2   C8x C    19.2411  -19.9639
            3   C8x C    20.4546  -17.8577
            4   C8x C    20.4569  -20.6646
            5   C8y C    21.6707  -18.5583
            6   C8y C    21.6719  -19.9619
            7   C7a C    22.8856  -17.8558
            8   C7a C    22.8880  -20.6625
            9   O7a O    24.1016  -18.5564
            10  O7a O    24.1027  -19.9599
            11  O7a O    22.8845  -16.4274
            12  O7a O    22.8889  -22.2516
            13  C1b C    24.0945  -15.7277
            14  C1b C    25.2880  -16.4156
            15  C1b C    26.4803  -15.7260
            16  C1b C    27.6754  -16.4148
            17  C1b C    28.8669  -15.7256
            18  C1b C    30.0622  -16.4146
            19  C1b C    24.0935  -22.9463
            20  C1b C    25.2876  -22.2559
            21  C1b C    26.4814  -22.9443
            22  C1b C    27.6738  -22.2549
            23  C1b C    28.8685  -22.9438
            24  C1b C    31.2538  -15.7256
            25  C1b C    30.0604  -22.2546
            26  C1b C    31.2555  -22.9436
            27  C1c C    32.5030  -16.4454
            28  C1c C    32.4850  -22.2322
            29  C1a C    33.6947  -15.7561
            30  C1a C    32.5043  -17.8490
            31  C1a C    33.7045  -22.9346
            32  C1a C    32.4835  -20.8590
BOND        32
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 2
            10    8  10 2
            11    7  11 1
            12    8  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  24 1
            25   23  25 1
            26   25  26 1
            27   24  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   28  31 1
            32   28  32 1


entry: C14579
name: --- - Xylylcarb - 3,4-Dimethylphenyl methylcarbamate - Meobal
formula: C10H13NO2
kcf:
ATOM        13
            1   C8x C    20.9608  -17.7778
            2   C8x C    20.9608  -16.3777
            3   C8y C    22.1771  -15.6741
            4   C8y C    23.3863  -16.3777
            5   C8x C    23.3863  -17.7778
            6   C8y C    22.1771  -18.4743
            7   O7a O    22.1788  -19.8742
            8   C1a C    24.6003  -15.6751
            9   C1a C    22.1788  -14.2742
            10  C7a C    23.3880  -20.5778
            11  N1b N    24.5981  -19.8813
            12  O7a O    23.3846  -21.9779
            13  C1a C    25.8092  -20.5886
BOND        13
            1     1   2 2
            2     4   8 1
            3     2   3 1
            4     3   9 1
            5     3   4 2
            6     4   5 1
            7     5   6 2
            8     7  10 1
            9     6   1 1
            10   10  11 1
            11   10  12 2
            12    6   7 1
            13   11  13 1


entry: C14580
name: --- - Isoxathion - Karphos
formula: C13H16NO4PS
kcf:
ATOM        20
            1   C8y C    30.9400  -12.4600
            2   O2b O    32.1300  -11.7600
            3   C1b C    34.5800  -10.3600
            4   C1a C    33.3900   -9.6600
            5   P1a P    33.3200  -12.4600
            6   O2b O    33.3200  -13.8600
            7   C1b C    34.5100  -14.5600
            8   C1a C    35.7700  -13.8600
            9   O2b O    34.5800  -11.7600
            10  S0  S    32.1300  -13.1600
            11  C8x C    26.7400  -14.3500
            12  C8x C    25.3400  -14.3500
            13  C8x C    24.6400  -13.0900
            14  C8x C    25.3400  -11.9000
            15  C8x C    26.7400  -11.9000
            16  C8y C    27.4400  -13.1600
            17  C8y C    28.8400  -13.1600
            18  C8x C    29.6800  -12.0400
            19  N5x N    30.9400  -13.8600
            20  O2x O    29.6100  -14.2800
BOND        21
            1     2   1 1
            2     2   5 1
            3     9   3 1
            4     3   4 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     9   5 1
            9     5  10 2
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   16  17 1
            17   17  18 2
            18   18   1 1
            19    1  19 2
            20   19  20 1
            21   17  20 1


entry: C14581
name: --- - 1,3-Diphenylpropane
formula: C15H16
kcf:
ATOM        15
            1   C8x C    14.7700  -17.6400
            2   C8x C    14.7700  -19.0400
            3   C8x C    15.9824  -19.7400
            4   C8x C    17.1949  -19.0400
            5   C8y C    17.1949  -17.6400
            6   C8x C    15.9824  -16.9400
            7   C1b C    18.4260  -16.9290
            8   C1b C    19.6312  -17.6247
            9   C1b C    20.8135  -16.9419
            10  C8y C    22.0075  -17.6312
            11  C8x C    22.0076  -19.0397
            12  C8x C    23.2201  -19.7396
            13  C8x C    24.4325  -19.0395
            14  C8x C    24.4323  -17.6309
            15  C8x C    23.2198  -16.9311
BOND        16
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1


entry: C14582
name: --- - 2,4-Dimethylphenol - 1-Hydroxy-2,4-dimethylbenzene
formula: C8H10O
kcf:
ATOM        9
            1   C8x C    13.2300  -15.4000
            2   C8x C    13.2300  -16.8000
            3   C8y C    14.4424  -17.5000
            4   C8x C    15.6549  -16.8000
            5   C8y C    15.6549  -15.4000
            6   C8y C    14.4424  -14.7000
            7   O1a O    14.4424  -13.3002
            8   C1a C    16.8860  -14.6890
            9   C1a C    14.4424  -18.8998
BOND        9
            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     6   7 1
            8     5   8 1
            9     3   9 1


entry: C14583
name: --- - 1,4-Diethylbenzene - p-Diethylbenzene
formula: C10H14
kcf:
ATOM        10
            1   C8x C    11.6200  -16.5900
            2   C8y C    11.6200  -17.9900
            3   C8x C    12.8324  -18.6900
            4   C8x C    14.0449  -17.9900
            5   C8y C    14.0449  -16.5900
            6   C8x C    12.8324  -15.8900
            7   C1b C    15.2760  -15.8790
            8   C1a C    16.4812  -16.5747
            9   C1b C    10.4076  -18.6900
            10  C1a C     9.2121  -17.9996
BOND        10
            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     5   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1


entry: C14584
name: --- - Chlorobenside - 4-Chlorobenzyl 4-chlorophenyl sulfide
formula: C13H10Cl2S
kcf:
ATOM        16
            1   C8x C     9.3100  -19.8100
            2   C8y C     9.3100  -21.2100
            3   C8x C    10.5224  -21.9100
            4   C8x C    11.7349  -21.2100
            5   C8y C    11.7349  -19.8100
            6   C8x C    10.5224  -19.1100
            7   X   Cl    8.0976  -21.9100
            8   C1b C    12.9660  -19.0990
            9   S2a S    14.1712  -19.7947
            10  C8y C    15.3535  -19.1119
            11  C8x C    16.5475  -19.8012
            12  C8x C    17.7599  -19.1012
            13  C8y C    17.7599  -17.7012
            14  C8x C    16.5660  -17.0119
            15  C8x C    15.3535  -17.7119
            16  X   Cl   18.9834  -16.9946
BOND        17
            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     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1


entry: C14585
name: --- - 4-Chlorochalcone - 3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one
formula: C15H11ClO
kcf:
ATOM        17
            1   C8x C    15.2600  -17.5000
            2   C8y C    15.2600  -16.1000
            3   C8x C    16.4500  -15.4000
            4   C8x C    17.7100  -16.1000
            5   C8y C    17.7100  -17.5000
            6   C8x C    16.4500  -18.2000
            7   X   Cl   14.0700  -15.4000
            8   C2b C    18.9000  -18.2000
            9   C2b C    20.0900  -17.5000
            10  C5a C    21.2800  -18.2000
            11  C8y C    22.4700  -17.5000
            12  O5a O    21.2800  -19.6000
            13  C8x C    22.4700  -16.1000
            14  C8x C    23.7300  -15.4000
            15  C8x C    24.9200  -16.1000
            16  C8x C    24.9200  -17.5000
            17  C8x C    23.7300  -18.2000
BOND        18
            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     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1


entry: C14586
name: --- - 6alpha-Methylprogesterone - 6alpha-Methylpregn-4-ene-3,20-dione
formula: C22H32O2
kcf:
ATOM        24
            1   C1x C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C2x C    20.4551  -20.8695
            4   C2y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1y C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  C5a C    26.3498  -14.7490
            20  O5x O    18.0577  -20.8938
            21  C1a C    21.6300  -17.4300
            22  C1a C    22.8200  -22.2600
            23  C1a C    27.5334  -14.0718
            24  O5a O    25.1275  -14.0366
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25    7  22 1 #Down
            26   19  23 1
            27   19  24 2


entry: C14587
name: --- - 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione
formula: C19H24O3
kcf:
ATOM        22
            1   C2x C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C2x C    20.4551  -20.8695
            4   C2y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C2x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1y C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C5x C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O5x O    26.3498  -14.7490
            20  O5x O    18.0577  -20.8938
            21  C1a C    21.6300  -17.4300
            22  O1a O    21.6100  -16.0958
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 2
            24    5  21 1 #Up
            25   14  22 1 #Down


entry: C14588
name: --- - 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one - 7alpha-Methyltestosterone
formula: C20H30O2
kcf:
ATOM        22
            1   C1x C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C2x C    20.4551  -20.8695
            4   C2y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1y C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O1a O    26.3498  -14.7490
            20  C1a C    25.2039  -20.8911
            21  O5x O    18.0577  -20.8938
            22  C1a C    21.6300  -17.4300
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    8  20 1 #Down
            24    2  21 2
            25    5  22 1 #Up


entry: C14589
name: --- - 1,2-Bis(4-nitrophenyl)ethane - 4,4'-Dinitrodibenzyl
formula: C14H12N2O4
kcf:
ATOM        20
            1   C8x C     8.4700  -17.1500
            2   C8y C     8.4700  -18.5500
            3   C8x C     9.6824  -19.2500
            4   C8x C    10.8949  -18.5500
            5   C8y C    10.8949  -17.1500
            6   C8x C     9.6824  -16.4500
            7   C1b C    12.1260  -16.4390
            8   C1b C    13.3312  -17.1347
            9   C8y C    14.5135  -16.4519
            10  C8x C    15.7075  -17.1412
            11  C8x C    16.9199  -16.4412
            12  C8y C    16.9199  -15.0412
            13  C8x C    15.7260  -14.3519
            14  C8x C    14.5135  -15.0519
            15  N2b N     7.2576  -19.2500 #+
            16  N2b N    18.1434  -14.3346 #+
            17  O0  O     6.0621  -18.5596 #-
            18  O3a O     7.2575  -20.6498
            19  O0  O    19.3524  -15.0325 #-
            20  O3a O    18.1432  -12.9501
BOND        21
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    2  15 1
            17   12  16 1
            18   15  17 1
            19   15  18 2
            20   16  19 1
            21   16  20 2


entry: C14590
name: --- - Estra-1,3,5(10),6-tetraen-3,17beta-diol - 6-Dehydroestradiol
formula: C18H22O2
kcf:
ATOM        20
            1   C8x C    19.2772  -18.8293
            2   C8y C    19.2772  -20.1895
            3   C8x C    20.4551  -20.8695
            4   C8y C    21.6330  -20.1895
            5   C8y C    21.6330  -18.8293
            6   C8x C    20.4551  -18.1493
            7   C2x C    22.8109  -20.8695
            8   C2x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O1a O    26.3498  -14.7490
            20  O1a O    18.0577  -20.8938
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1


entry: C14591
name: --- - 4-(2-Benzofuranyl)pyridine - Pyridarone
formula: C13H9NO
kcf:
ATOM        15
            1   C8x C    12.8100  -17.8500
            2   C8x C    12.8100  -19.2500
            3   C8x C    14.0224  -19.9500
            4   C8y C    15.2349  -19.2500
            5   C8y C    15.2349  -17.8500
            6   C8x C    14.0224  -17.1500
            7   C8x C    16.5664  -19.6826
            8   C8y C    17.3893  -18.5500
            9   O2x O    16.5664  -17.4174
            10  C8y C    18.7600  -18.5500
            11  C8x C    19.4600  -19.7624
            12  C8x C    20.8600  -19.7624
            13  N5x N    21.5600  -18.5500
            14  C8x C    20.8600  -17.3376
            15  C8x C    19.4600  -17.3376
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1


entry: C14592
formula: C2H5N5O3
name:
--- 
- N-Methyl-N'-nitro-N-nitrosoguanidine
- 1-Methyl-3-nitro-1-nitrosoguanidine
- Methylnitronitrosoguanidine

kcf:
ATOM        10
            1   N1b N    13.3700  -10.7800
            2   C2c C    14.5824  -11.4800
            3   N2b N    12.1576  -11.4800 #+
            4   N1c N    15.7779  -10.7896
            5   N2a N    14.5825  -12.8798
            6   N2b N    16.9653  -11.4751
            7   O3a O    18.1565  -10.7871
            8   O0  O    10.9621  -10.7896 #-
            9   O3a O    12.1575  -12.8798
            10  C1a C    15.7780   -9.3803
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 1
            6     6   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1


entry: C14593
name: --- - Epimestrol - 3-Methoxy-17-epiestriol - 3-Methoxyestra-1,3,5(10)-triene-16alpha,17alpha-diol
formula: C19H26O3
kcf:
ATOM        22
            1   C8x C    19.9039  -18.8261
            2   C8y C    19.9039  -20.1861
            3   C8x C    21.0816  -20.8660
            4   C8y C    22.2593  -20.1861
            5   C8y C    22.2593  -18.8261
            6   C8x C    21.0816  -18.1462
            7   C1x C    23.4370  -20.8660
            8   C1x C    24.6147  -20.1861
            9   C1y C    24.6147  -18.8261
            10  C1y C    23.4370  -18.1462
            11  C1y C    25.7925  -18.1462
            12  C1z C    25.7925  -16.7863
            13  C1x C    24.6147  -16.1064
            14  C1x C    23.4370  -16.7863
            15  C1x C    28.1478  -18.1462
            16  C1y C    28.1478  -16.7863
            17  C1y C    26.9701  -16.1064
            18  C1a C    25.7495  -15.4265
            19  O1a O    26.9753  -14.7465
            20  O1a O    29.3460  -16.0946
            21  O2a O    18.6846  -20.8903
            22  C1a C    17.4596  -20.1836
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Down
            23   16  20 1 #Down
            24    2  21 1
            25   21  22 1


entry: C14594
name: --- - 3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one - Tetrahydro-11-deoxycortisol
formula: C21H34O4
kcf:
ATOM        25
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1z C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  C5a C    26.3498  -14.7490
            20  O1a O    27.6500  -15.7500
            21  C1b C    27.5334  -14.0717
            22  O5a O    25.1275  -14.0366
            23  O1a O    28.7248  -14.7659
            24  O1a O    18.0577  -20.8939
            25  C1a C    21.6300  -17.4300
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   19  21 1
            25   19  22 2
            26   21  23 1
            27    2  24 1 #Down
            28    5  25 1 #Up


entry: C14595
name: --- - Methylnitrosourea - N-Methyl-N-nitrosourea - NMH
formula: C2H5N3O2
kcf:
ATOM        7
            1   N1a N    22.2091  -17.4318
            2   C5a C    23.4296  -18.1365
            3   N1c N    24.6331  -17.4415
            4   O5a O    23.4297  -19.5456
            5   N2b N    25.8284  -18.1316
            6   O3a O    27.0275  -17.4390
            7   C1a C    24.6332  -16.0228
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 2
            6     3   7 1


entry: C14596
formula: C27H33NO3
name:
--- 
- Ethamoxytriphetol
- 4-Methoxy-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol

kcf:
ATOM        31
            1   C8x C    19.7798  -16.7401
            2   C8x C    19.7798  -18.1315
            3   C8x C    20.9625  -18.8272
            4   C8x C    22.1453  -18.1315
            5   C8y C    22.1453  -16.7401
            6   C8x C    20.9625  -16.0444
            7   C1d C    23.3975  -16.0444
            8   C8y C    24.5802  -16.7401
            9   C1b C    22.1453  -15.3487
            10  O1a O    24.5802  -15.3487
            11  C8x C    24.5802  -18.1315
            12  C8x C    25.7630  -18.8272
            13  C8y C    27.0152  -18.1315
            14  C8x C    27.0152  -16.7401
            15  C8x C    25.7630  -16.0444
            16  C8y C    22.1281  -13.9300
            17  O2a O    28.2247  -18.8432
            18  C1b C    29.4372  -18.1563
            19  C8x C    23.3260  -13.2189
            20  C8x C    23.3090  -11.8190
            21  C8y C    22.0881  -11.1338
            22  C8x C    20.8903  -11.8449
            23  C8x C    20.8373  -13.2448
            24  O2a O    22.1410   -9.7309
            25  C1a C    20.8339   -9.0364
            26  C1b C    30.6561  -18.8738
            27  N1c N    31.8660  -18.1890
            28  C1b C    33.0652  -18.8952
            29  C1b C    31.8779  -16.8003
            30  C1a C    33.0751  -16.1223
            31  C1a C    34.2624  -18.2176
BOND        33
            1     2   3 1
            2     7   8 1
            3     3   4 2
            4     7   9 1
            5     4   5 1
            6     7  10 1
            7     5   6 2
            8     6   1 1
            9     1   2 2
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15   8 1
            16    5   7 1
            17    9  16 1
            18   13  17 1
            19   17  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   21  24 1
            27   24  25 1
            28   18  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   29  30 1
            33   28  31 1


entry: C14597
name: --- - 2,3-Bis(p-methoxyphenyl)acrylonitrile - 2,3-Di(4-methoxyphenyl)acrylonitrile
formula: C17H15NO2
kcf:
ATOM        20
            1   C8x C    14.8400  -18.2000
            2   C8y C    14.8400  -19.6000
            3   C8x C    16.0524  -20.3000
            4   C8x C    17.2649  -19.6000
            5   C8y C    17.2649  -18.2000
            6   C8x C    16.0524  -17.5000
            7   C2b C    18.4960  -17.4890
            8   C2c C    19.7012  -18.1847
            9   C8y C    20.8835  -17.5019
            10  C8x C    22.0775  -18.1912
            11  C8x C    23.2899  -17.4912
            12  C8y C    23.2899  -16.0912
            13  C8x C    22.0960  -15.4019
            14  C8x C    20.8835  -16.1019
            15  O2a O    13.6276  -20.3000
            16  O2a O    24.5134  -15.3846
            17  C1a C    25.7224  -16.0825
            18  C1a C    12.4321  -19.6096
            19  C3b C    19.7016  -19.5996
            20  N3a N    19.6700  -21.0000
BOND        21
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    2  15 1
            17   12  16 1
            18   16  17 1
            19   15  18 1
            20    8  19 1
            21   19  20 3


entry: C14598
name: --- - 3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione - 17alpha-Hydroxy-11-ketopregnanolone
formula: C21H32O4
kcf:
ATOM        25
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C5x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1z C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  C5a C    26.3498  -14.7490
            20  O1a O    18.0577  -20.8938
            21  C1a C    21.6300  -17.4300
            22  O5x O    21.6100  -16.0958
            23  O1a O    27.6500  -15.7500
            24  C1a C    27.5334  -14.0717
            25  O5a O    25.1275  -14.0366
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Down
            24    5  21 1 #Up
            25   14  22 2
            26   17  23 1 #Down
            27   19  24 1
            28   19  25 2


entry: C14599
name: --- - 2,3,3-Triphenylacrylonitrile - Triphenylcyanoethylene
formula: C21H15N
kcf:
ATOM        22
            1   C2c C    23.4198  -17.0731
            2   C2c C    23.4315  -18.4577
            3   C8y C    22.1814  -16.3370
            4   C8y C    24.6991  -16.3255
            5   C8y C    22.2282  -19.1704
            6   C8x C    22.1755  -14.9526
            7   C8x C    20.9779  -17.0440
            8   C8x C    24.6993  -14.9877
            9   C8x C    25.9143  -17.0614
            10  C8x C    21.0189  -18.4810
            11  C8x C    22.2456  -20.5490
            12  C8x C    20.9605  -14.2575
            13  C8x C    19.7512  -16.3780
            14  C8x C    25.8791  -14.2516
            15  C8x C    27.0942  -16.3957
            16  C8x C    19.8214  -19.1820
            17  C8x C    21.0481  -21.2615
            18  C8x C    19.7570  -14.9643
            19  C8x C    27.1117  -14.9585
            20  C8x C    19.8271  -20.5781
            21  C3b C    24.6744  -19.1589
            22  N3a N    25.8300  -19.8800
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   13  18 2
            21   15  19 2
            22   17  20 1
            23    2  21 1
            24   21  22 3


entry: C14600
name: --- - 16alpha-Hydroxytestosterone - 16alpha,17beta-Dihydroxy-4-androsten-3-one
formula: C19H28O3
kcf:
ATOM        22
            1   C1x C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C2x C    20.4551  -20.8695
            4   C2y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1y C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O1a O    26.3498  -14.7490
            20  O1a O    28.7209  -16.0973
            21  O5x O    18.0577  -20.8938
            22  C1a C    21.6300  -17.4300
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   16  20 1 #Down
            24    2  21 2
            25    5  22 1 #Up


entry: C14601
name: --- - Methyl methoxyacetate
formula: C4H8O3
kcf:
ATOM        7
            1   O7a O    15.8200  -16.7300
            2   C7a C    17.0324  -17.4300
            3   C1a C    14.6076  -17.4300
            4   C1b C    18.2279  -16.7396
            5   O7a O    17.0325  -18.8298
            6   O2a O    19.4153  -17.4251
            7   C1a C    20.6065  -16.7371
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 1
            6     6   7 1


entry: C14602
name: --- - 3-Hydroxyaminophenol - 3-Hydroxylaminophenol
formula: C6H7NO2
kcf:
ATOM        9
            1   C8x C    35.7751  -18.2289
            2   C8y C    35.7751  -19.6366
            3   C8y C    34.5529  -17.5313
            4   C8x C    34.5529  -20.3470
            5   N1b N    36.9781  -20.3277
            6   C8x C    33.3498  -18.2289
            7   O1a O    34.5464  -16.1429
            8   C8x C    33.3498  -19.6366
            9   O1b O    38.1871  -19.6261
BOND        9
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
            9     5   9 1


entry: C14603
formula: C26H38O3
name:
--- 
- 17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate
- 19-Nortestosterone cyclopentylpropionate

kcf:
ATOM        29
            1   C1x C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C2x C    20.4551  -20.8695
            4   C2y C    21.6330  -20.1895
            5   C1y C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O7a O    26.3498  -14.7490
            20  O5x O    18.0577  -20.8938
            21  C7a C    27.5334  -14.0718
            22  C1b C    28.7248  -14.7659
            23  O7a O    27.5390  -12.6703
            24  C1b C    29.9195  -14.0824
            25  C1y C    31.1017  -14.7712
            26  C1x C    31.2422  -16.1606
            27  C1x C    32.6070  -16.4564
            28  C1x C    33.3100  -15.2498
            29  C1x C    32.3798  -14.2083
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24   19  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1


entry: C14604
name: --- - Aminohydroquinone
formula: C6H7NO2
kcf:
ATOM        9
            1   C8x C    35.1512  -18.2320
            2   C8y C    35.1512  -19.6399
            3   C8y C    33.9288  -17.5343
            4   C8y C    33.9288  -20.3505
            5   N1a N    36.3544  -20.3312
            6   C8x C    32.7255  -18.2320
            7   O1a O    33.9223  -16.1456
            8   C8x C    32.7255  -19.6399
            9   O1a O    33.9500  -21.8400
BOND        9
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
            9     4   9 1


entry: C14605
name: --- - Metholone - Dromostanolone - 17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one
formula: C20H32O2
kcf:
ATOM        22
            1   C1y C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O1a O    26.3498  -14.7490
            20  O5x O    18.0577  -20.8938
            21  C1a C    18.0449  -18.1175
            22  C1a C    21.6300  -17.4300
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    1  21 1 #Down
            25    5  22 1 #Up


entry: C14606
name: --- - 3alpha,11beta-Dihydroxy-5alpha-androstane-17-one - 11beta-Hydroxyandrosterone
formula: C19H30O3
kcf:
ATOM        22
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1y C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C5x C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O5x O    26.3498  -14.7490
            20  O1a O    21.6100  -16.0958
            21  O1a O    18.0577  -20.8938
            22  C1a C    21.6300  -17.4300
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23   14  20 1 #Up
            24    2  21 1 #Down
            25    5  22 1 #Up


