# compounds

entry: C14853
formula: C20H14O3
name:
--- 
- Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide
- 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide

kcf:
ATOM        23
            1   C8y C    26.4043  -19.6103
            2   C8y C    27.5949  -18.9099
            3   C8y C    25.2134  -18.9099
            4   C8y C    26.4043  -21.0112
            5   C8y C    27.5949  -17.5091
            6   C8y C    28.8556  -19.6103
            7   C8y C    24.0227  -19.6103
            8   C8x C    25.2134  -17.5091
            9   C8x C    25.2134  -21.7116
            10  C8x C    27.5949  -21.7116
            11  C8x C    26.4043  -16.8086
            12  C8x C    28.8556  -16.8086
            13  C8x C    28.8556  -21.0112
            14  C8x C    30.0463  -18.9099
            15  C8y C    24.0227  -21.0112
            16  C1y C    22.7620  -18.9099
            17  C8x C    30.0463  -17.5091
            18  C1y C    22.8320  -21.7116
            19  C1y C    21.5713  -19.6103
            20  C1y C    21.5713  -21.0112
            21  O1a O    20.3649  -21.7210
            22  O1a O    22.8492  -23.1172
            23  O2x O    21.5600  -18.2000
BOND        28
            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 1
            19   18  20 1
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   20  21 1
            26   18  22 1
            27   19  23 1
            28   16  23 1


entry: C14854
name: --- - 9-Hydroxybenzo[a]pyrene-4,5-oxide - 9-Hydroxybenzo[a]pyrene-4,5-epoxide
formula: C20H12O2
kcf:
ATOM        22
            1   C8y C    25.8181  -19.9250
            2   C8y C    27.0108  -19.2234
            3   C8y C    24.6252  -19.2234
            4   C8y C    25.8181  -21.3282
            5   C8y C    27.0108  -17.8202
            6   C8y C    28.2735  -19.9250
            7   C8y C    23.4325  -19.9250
            8   C8x C    24.6252  -17.8202
            9   C8x C    24.6252  -22.0299
            10  C1y C    27.0108  -22.0299
            11  C8x C    25.8181  -17.1185
            12  C8x C    28.2735  -17.1185
            13  C1y C    28.2735  -21.3282
            14  C8x C    29.4663  -19.2234
            15  C8y C    23.4325  -21.3282
            16  C8x C    22.1697  -19.2234
            17  C8x C    29.4663  -17.8202
            18  C8x C    22.2398  -22.0299
            19  C8y C    20.9769  -19.9250
            20  C8x C    20.9769  -21.3282
            21  O2x O    28.1832  -22.7154
            22  O1a O    19.7897  -19.2463
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16   12  17 2
            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 1
            24   19  20 1
            25   10  21 1
            26   13  21 1
            27   19  22 1


entry: C14855
name: --- - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
formula: C30H29N3O7S
kcf:
ATOM        41
            1   C1c C    26.1800  -29.0500
            2   C5a C    27.4400  -29.6800
            3   N1b N    24.9900  -29.7500
            4   C1b C    26.1800  -27.6500
            5   N1b N    28.6300  -28.9800
            6   O5a O    27.5100  -31.2900
            7   C5a C    23.8000  -29.1200
            8   S2a S    27.3700  -26.9500
            9   C1b C    29.8200  -29.6100
            10  C1b C    22.6100  -29.8200
            11  O5a O    23.8000  -27.7200
            12  C6a C    31.0100  -28.9100
            13  C1b C    21.4200  -29.1900
            14  O6a O    32.2000  -29.5400
            15  O6a O    31.0100  -27.5100
            16  C1c C    20.2300  -29.9600
            17  C6a C    18.9700  -29.2600
            18  N1a N    20.2300  -31.2900
            19  O6a O    17.8500  -30.1000
            20  O6a O    19.0400  -27.8600
            21  C8y C    26.1800  -23.3100
            22  C8y C    27.3700  -22.6100
            23  C8y C    24.9900  -22.6100
            24  C8y C    26.1800  -24.7100
            25  C8y C    27.3700  -21.2100
            26  C8y C    28.6300  -23.3100
            27  C8y C    23.8000  -23.3100
            28  C8x C    24.9900  -21.2100
            29  C8x C    24.9900  -25.4100
            30  C1y C    27.3700  -25.4100
            31  C8x C    26.1800  -20.5100
            32  C8x C    28.6300  -20.5100
            33  C1y C    28.6300  -24.7100
            34  C8x C    29.8200  -22.6100
            35  C8y C    23.8000  -24.7100
            36  C8x C    22.5400  -22.6100
            37  C8x C    29.8200  -21.2100
            38  C8x C    22.6100  -25.4100
            39  C8x C    21.3500  -23.3100
            40  C8x C    21.3500  -24.7100
            41  O1a O    29.8200  -25.4100
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 1
            21   21  23 1
            22   21  24 2
            23   22  25 2
            24   22  26 1
            25   23  27 2
            26   23  28 1
            27   24  29 1
            28   24  30 1
            29   25  31 1
            30   25  32 1
            31   26  33 1
            32   26  34 2
            33   27  35 1
            34   27  36 1
            35   32  37 2
            36   35  38 1
            37   36  39 2
            38   38  40 2
            39   28  31 2
            40   29  35 2
            41   30  33 1
            42   34  37 1
            43   39  40 1
            44   33  41 1
            45   30   8 1


entry: C14856
name: --- - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
formula: C30H29N3O7S
kcf:
ATOM        41
            1   C1c C    25.4298  -30.7965
            2   C5a C    26.6548  -31.4525
            3   N1b N    24.2514  -31.5280
            4   C1b C    25.4298  -29.4092
            5   N1b N    27.8331  -30.7211
            6   O5a O    26.7187  -33.0484
            7   C5a C    23.0267  -30.8719
            8   C1b C    29.0580  -31.3770
            9   C1b C    21.8424  -31.6034
            10  O5a O    23.0266  -29.4847
            11  C6a C    30.2364  -30.6400
            12  C1b C    20.6234  -30.9475
            13  O6a O    31.4614  -31.2958
            14  O6a O    30.2422  -29.2524
            15  C1c C    19.4391  -31.6849
            16  C6a C    18.2143  -31.0288
            17  N1a N    19.4856  -33.0722
            18  O6a O    17.0706  -31.8183
            19  O6a O    18.2375  -29.6356
            20  C8y C    30.6743  -25.4203
            21  C8y C    31.8649  -24.7199
            22  C8y C    29.4834  -24.7199
            23  C8y C    30.6743  -26.8212
            24  C8y C    31.8649  -23.3191
            25  C8y C    33.1256  -25.4203
            26  C8y C    28.2927  -25.4203
            27  C8x C    29.4834  -23.3191
            28  C8x C    29.4834  -27.5216
            29  C8x C    31.8649  -27.5216
            30  C8x C    30.6743  -22.6186
            31  C8x C    33.1256  -22.6186
            32  C8x C    33.1256  -26.8212
            33  C8x C    34.3163  -24.7199
            34  C8y C    28.2927  -26.8212
            35  C2x C    27.0320  -24.7199
            36  C8x C    34.3163  -23.3191
            37  C1y C    27.1020  -27.5216
            38  C2x C    25.8413  -25.4203
            39  C1y C    25.8413  -26.8212
            40  O1a O    27.1192  -28.9272
            41  S2a S    24.6313  -27.5332
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   16  19 2
            19   20  21 2
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 2
            25   22  27 1
            26   23  28 1
            27   23  29 2
            28   24  30 1
            29   24  31 2
            30   25  32 2
            31   25  33 1
            32   26  34 1
            33   26  35 1
            34   31  36 1
            35   34  37 1
            36   35  38 2
            37   37  39 1
            38   27  30 2
            39   28  34 2
            40   29  32 1
            41   33  36 2
            42   38  39 1
            43   37  40 1
            44   39  41 1
            45    4  41 1


entry: C14857
name: --- - 1,1-Dichloroethylene epoxide - 2,2-Dichlorooxirane
formula: C2H2Cl2O
kcf:
ATOM        5
            1   X   Cl   24.0077  -18.8982
            2   C1z C    25.2199  -19.5981
            3   C1x C    26.4328  -18.8978
            4   X   Cl   25.2199  -20.9979
            5   O2x O    25.2000  -18.2000
BOND        5
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     3   5 1


entry: C14858
name: --- - 2,2-Dichloroacetaldehyde
formula: C2H2Cl2O
kcf:
ATOM        5
            1   X   Cl   24.0077  -18.8982
            2   C1c C    25.2199  -19.5981
            3   C4a C    26.4328  -18.8978
            4   X   Cl   25.2199  -20.9979
            5   O4a O    27.6664  -19.6103
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 2


entry: C14859
name: --- - Chloroacetyl chloride
formula: C2H2Cl2O
kcf:
ATOM        5
            1   X   Cl   23.4124  -18.8853
            2   C1b C    24.6193  -19.5821
            3   C5a C    25.8268  -18.8849
            4   O5a O    27.0550  -19.5943
            5   X   Cl   25.8270  -17.5000
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     3   5 1


entry: C14860
name: --- - 2,2-Dichloro-1,1-ethanediol
formula: C2H4Cl2O2
kcf:
ATOM        6
            1   X   Cl   23.3793  -20.3151
            2   C1c C    24.5881  -21.0130
            3   C1c C    25.7975  -20.3147
            4   O1a O    27.0277  -21.0252
            5   O1a O    25.7977  -18.9276
            6   X   Cl   24.5880  -22.3999
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     2   6 1


entry: C14861
name: --- - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione
formula: C12H19Cl2N3O7S
kcf:
ATOM        25
            1   C1c C    25.0600  -30.2400
            2   C5a C    26.3200  -30.8700
            3   N1b N    23.8700  -30.9400
            4   C1b C    25.0600  -28.8400
            5   N1b N    27.5100  -30.1700
            6   O5a O    26.3900  -32.4800
            7   C5a C    22.6800  -30.3100
            8   S2a S    26.2500  -28.1400
            9   C1b C    28.7000  -30.8000
            10  C1b C    21.4900  -31.0100
            11  O5a O    22.6800  -28.9100
            12  C6a C    29.8900  -30.1000
            13  C1b C    20.3000  -30.3800
            14  O6a O    31.0800  -30.7300
            15  O6a O    29.8900  -28.7000
            16  C1c C    19.1100  -31.1500
            17  C6a C    17.8500  -30.4500
            18  N1a N    19.1100  -32.4800
            19  O6a O    16.7300  -31.2900
            20  O6a O    17.9200  -29.0500
            21  X   Cl   23.8700  -26.6700
            22  C1c C    25.0600  -25.9700
            23  C1c C    26.2500  -26.6700
            24  O1a O    27.5100  -25.9700
            25  X   Cl   25.0600  -24.5700
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   23   8 1
            24   22  25 1


entry: C14862
name: --- - 2-S-Glutathionyl acetate - S-(Carboxymethyl)glutathione
formula: C12H19N3O8S
kcf:
ATOM        24
            1   C1c C    26.4106  -21.7249
            2   C5a C    27.6717  -22.3554
            3   N1b N    25.2196  -22.4255
            4   C1b C    26.4106  -20.3237
            5   N1b N    28.8626  -21.6548
            6   O5a O    27.7417  -23.9667
            7   C5a C    24.0287  -21.7949
            8   S2a S    27.6016  -19.6232
            9   C1b C    30.0536  -22.2853
            10  C1b C    22.8377  -22.4955
            11  O5a O    24.0287  -20.3938
            12  C6a C    31.2446  -21.5848
            13  C1b C    21.6467  -21.8650
            14  O6a O    32.4356  -22.2153
            15  O6a O    31.2446  -20.1836
            16  C1c C    20.4557  -22.6356
            17  C6a C    19.1947  -21.9351
            18  N1a N    20.4557  -23.9667
            19  O6a O    18.0738  -22.7757
            20  O6a O    19.2647  -20.5339
            21  O6a O    25.2196  -18.1519
            22  C6a C    26.4106  -17.4514
            23  C1b C    27.6016  -18.1519
            24  O6a O    26.4106  -16.0502
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 1
            21   22  23 1
            22   23   8 1
            23   22  24 2


entry: C14863
name: --- - 2-(S-Glutathionyl)acetyl glutathione
formula: C22H34N6O13S2
kcf:
ATOM        43
            1   C1c C    26.9500  -23.8700
            2   C5a C    28.2100  -24.5000
            3   N1b N    25.7600  -24.5700
            4   C1b C    26.9500  -22.4700
            5   N1b N    29.4000  -23.8000
            6   O5a O    28.2800  -26.1100
            7   C5a C    24.5700  -23.9400
            8   S2a S    28.1400  -21.7700
            9   C1b C    30.5900  -24.4300
            10  C1b C    23.3800  -24.6400
            11  O5a O    24.5700  -22.5400
            12  C6a C    31.7800  -23.7300
            13  C1b C    22.1900  -24.0100
            14  O6a O    32.9700  -24.3600
            15  O6a O    31.7800  -22.3300
            16  C1c C    21.0000  -24.7800
            17  C6a C    19.7400  -24.0800
            18  N1a N    21.0000  -26.1100
            19  O6a O    18.6200  -24.9200
            20  O6a O    19.8100  -22.6800
            21  O5a O    25.7600  -20.3000
            22  C5a C    26.9500  -19.6000
            23  C1b C    28.1400  -20.3000
            24  S2a S    27.0200  -18.2000
            25  C1c C    25.7600  -16.1000
            26  C5a C    27.0200  -15.4700
            27  N1b N    24.5700  -15.4000
            28  C1b C    25.7600  -17.5000
            29  N1b N    28.2100  -16.1700
            30  O5a O    27.0900  -13.8600
            31  C5a C    23.3800  -16.0300
            32  C1b C    29.4000  -15.5400
            33  C1b C    22.1900  -15.3300
            34  O5a O    23.3800  -17.4300
            35  C6a C    30.5900  -16.2400
            36  C1b C    21.0000  -15.9600
            37  O6a O    31.7800  -15.6100
            38  O6a O    30.5900  -17.6400
            39  C1c C    19.8100  -15.1900
            40  C6a C    18.5500  -15.8900
            41  N1a N    19.8100  -13.8600
            42  O6a O    17.4300  -15.0500
            43  O6a O    18.6200  -17.2900
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 2
            21   22  23 1
            22   23   8 1
            23   22  24 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1
            28   26  30 2
            29   27  31 1
            30   28  24 1
            31   29  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   35  38 2
            38   36  39 1
            39   39  40 1
            40   39  41 1 #Up
            41   40  42 1
            42   40  43 2


entry: C14864
name: --- - S-(2-Chloroacetyl)glutathione
formula: C12H18ClN3O7S
kcf:
ATOM        24
            1   C1c C    26.4098  -19.8765
            2   C5a C    27.6348  -20.5325
            3   N1b N    25.2314  -20.6080
            4   C1b C    26.4098  -18.4892
            5   N1b N    28.8131  -19.8011
            6   O5a O    27.6987  -22.1284
            7   C5a C    24.0067  -19.9519
            8   S2a S    27.5884  -17.7578
            9   C1b C    30.0380  -20.4570
            10  C1b C    22.8224  -20.6834
            11  O5a O    24.0066  -18.5647
            12  C6a C    31.2164  -19.7200
            13  C1b C    21.6034  -20.0275
            14  O6a O    32.4414  -20.3758
            15  O6a O    31.2222  -18.3324
            16  C1c C    20.4191  -20.7649
            17  C6a C    19.1943  -20.1088
            18  N1a N    20.4656  -22.1522
            19  O6a O    18.0506  -20.8983
            20  O6a O    19.2175  -18.7156
            21  C5a C    27.5444  -16.3805
            22  C1b C    26.2835  -15.7049
            23  O5a O    28.7090  -15.6572
            24  X   Cl   25.0815  -16.4511
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20    8  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1


entry: C14865
name: --- - 2-(S-Glutathionyl)acetyl chloride
formula: C12H18ClN3O7S
kcf:
ATOM        24
            1   C1c C    26.3755  -21.6836
            2   C5a C    27.6383  -22.3150
            3   N1b N    25.1830  -22.3852
            4   C1b C    26.3755  -20.2806
            5   N1b N    28.8308  -21.6134
            6   O5a O    27.7084  -23.9284
            7   C5a C    23.9905  -21.7537
            8   S2a S    27.5681  -19.5792
            9   C1b C    30.0234  -22.2448
            10  C1b C    22.7979  -22.4553
            11  O5a O    23.9905  -20.3508
            12  C6a C    31.2159  -21.5434
            13  C1b C    21.6053  -21.8239
            14  O6a O    32.4085  -22.1747
            15  O6a O    31.2159  -20.1403
            16  C1c C    20.4128  -22.5955
            17  C6a C    19.1501  -21.8941
            18  N1a N    20.4128  -23.9284
            19  O6a O    18.0277  -22.7358
            20  O6a O    19.2202  -20.4911
            21  X   Cl   25.1830  -18.1059
            22  C5a C    26.3755  -17.4045
            23  C1b C    27.5681  -18.1059
            24  O5a O    26.3755  -16.0014
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 1
            21   22  23 1
            22   23   8 1
            23   22  24 2


entry: C14866
name: --- - Chloral - Trichloroacetaldehyde
formula: C2HCl3O
kcf:
ATOM        6
            1   C1d C    24.8664  -19.9742
            2   C4a C    26.2664  -19.9742
            3   X   Cl   24.1664  -21.1865
            4   X   Cl   24.1664  -18.7617
            5   O4a O    26.9664  -21.1865
            6   X   Cl   23.4664  -19.9742
BOND        5
            1     1   4 1
            2     2   5 2
            3     1   3 1
            4     1   2 1
            5     1   6 1


entry: C14867
name: --- - Dichloroacetyl chloride
formula: C2HCl3O
kcf:
ATOM        6
            1   C1c C    24.5254  -20.0032
            2   C5a C    25.9254  -20.0032
            3   X   Cl   23.8254  -18.7907
            4   X   Cl   23.8254  -21.2155
            5   X   Cl   26.6254  -21.2155
            6   O5a O    26.6254  -18.7907
BOND        5
            1     1   2 1
            2     1   4 1
            3     2   5 1
            4     1   3 1
            5     2   6 2


entry: C14868
name: --- - S-(1,2-Dichlorovinyl)glutathione - DCVG
formula: C12H17Cl2N3O6S
kcf:
ATOM        24
            1   C1c C    24.9200  -27.9300
            2   C5a C    26.1800  -28.5600
            3   N1b N    23.7300  -28.6300
            4   C1b C    24.9200  -26.5300
            5   N1b N    27.3700  -27.8600
            6   O5a O    26.2500  -30.1700
            7   C5a C    22.5400  -28.0000
            8   S2a S    26.1100  -25.8300
            9   C1b C    28.5600  -28.4900
            10  C1b C    21.3500  -28.7000
            11  O5a O    22.5400  -26.6000
            12  C6a C    29.7500  -27.7900
            13  C1b C    20.1600  -28.0700
            14  O6a O    30.9400  -28.4200
            15  O6a O    29.7500  -26.3900
            16  C1c C    18.9700  -28.8400
            17  C6a C    17.7100  -28.1400
            18  N1a N    18.9700  -30.1700
            19  O6a O    16.5900  -28.9800
            20  O6a O    17.7800  -26.7400
            21  C2c C    26.8100  -23.8700
            22  C2b C    28.2100  -23.8700
            23  X   Cl   26.1100  -22.6100
            24  X   Cl   28.9100  -25.0600
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 2
            21   21   8 1
            22   21  23 1
            23   22  24 1


entry: C14869
formula: C8H11Cl3O7
name:
--- 
- Trichloroethanol glucuronide
- Urochloralic acid
- 2,2,2-trichloroethyl beta-D-Glucopyranosiduronic acid

kcf:
ATOM        18
            1   C1y C    22.8200  -15.4700
            2   C1y C    22.8200  -16.8700
            3   O2x O    21.6300  -14.7700
            4   C6a C    24.0100  -14.8400
            5   C1y C    21.6300  -17.5700
            6   O1a O    24.0100  -17.5700
            7   C1y C    20.3700  -15.4700
            8   O6a O    25.0600  -15.7500
            9   O6a O    24.0100  -13.4400
            10  C1y C    20.3700  -16.8700
            11  O1a O    21.6300  -18.9700
            12  O2a O    19.1800  -14.7700
            13  O1a O    19.1800  -17.5700
            14  C1d C    16.7300  -14.7700
            15  C1b C    17.9900  -15.4700
            16  X   Cl   15.5400  -15.4700
            17  X   Cl   16.7300  -13.3700
            18  X   Cl   16.7300  -16.1700
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Down
            12   10  13 1 #Up
            13    7  10 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 1
            18   15  12 1


entry: C14870
name: --- - 2-Bromoacetaldehyde
formula: C2H3BrO
kcf:
ATOM        4
            1   X   Br   20.2929  -15.8230
            2   C1b C    21.5079  -16.5224
            3   C4a C    22.7160  -15.8230
            4   O4a O    23.9312  -16.5224
BOND        3
            1     2   3 1
            2     1   2 1
            3     3   4 2


entry: C14871
name: --- - S-(Formylmethyl)glutathione
formula: C12H19N3O7S
kcf:
ATOM        23
            1   C1c C    20.3198  -23.8665
            2   C5a C    21.5448  -24.5225
            3   N1b N    19.1414  -24.5980
            4   C1b C    20.3198  -22.4792
            5   N1b N    22.7231  -23.7911
            6   O5a O    21.6087  -26.1184
            7   C5a C    17.9167  -23.9419
            8   S2a S    21.4984  -21.7478
            9   C1b C    23.9480  -24.4470
            10  C1b C    16.7324  -24.6734
            11  O5a O    17.9166  -22.5547
            12  C6a C    25.1264  -23.7100
            13  C1b C    15.5134  -24.0175
            14  O6a O    26.3514  -24.3658
            15  O6a O    25.1322  -22.3224
            16  C1c C    14.3291  -24.7549
            17  C6a C    13.1043  -24.0988
            18  N1a N    14.3756  -26.1422
            19  O6a O    11.9606  -24.8883
            20  O6a O    13.1275  -22.7056
            21  C1b C    21.4544  -20.3705
            22  C4a C    20.1935  -19.6949
            23  O4a O    20.1488  -18.2700
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20    8  21 1
            21   21  22 1
            22   22  23 2


entry: C14872
name: --- - Thiodiacetic acid
formula: C4H6O4S
kcf:
ATOM        9
            1   O6a O    10.0100  -14.0700
            2   C6a C    11.2224  -13.3700
            3   C1b C    12.4349  -14.0700
            4   S2a S    13.6473  -13.3700
            5   C1b C    14.8597  -14.0700
            6   C6a C    16.0722  -13.3700
            7   O6a O    17.2846  -14.0700
            8   O6a O    11.2224  -11.9702
            9   O6a O    16.0722  -11.9703
BOND        8
            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     2   8 2
            8     6   9 2


entry: C14873
name: --- - Thiodiacetic acid sulfoxide
formula: C4H6O5S
kcf:
ATOM        10
            1   O6a O    18.4805  -17.2206
            2   C6a C    19.6929  -16.5206
            3   C1b C    20.9055  -17.2206
            4   S4a S    22.1179  -16.5206
            5   C1b C    23.3304  -17.2206
            6   C6a C    24.5429  -16.5206
            7   O6a O    25.7554  -17.2206
            8   O6a O    19.6929  -15.1207
            9   O6a O    24.5429  -15.1208
            10  O3c O    22.1179  -15.1200
BOND        9
            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     2   8 2
            8     6   9 2
            9     4  10 2


entry: C14874
name: --- - Glutathione episulfonium ion
formula: C12H20N3O6S
kcf:
ATOM        22
            1   C1c C    23.3298  -16.0965
            2   C5a C    24.5548  -16.7525
            3   N1b N    22.1514  -16.8280
            4   C1b C    23.3298  -14.7092
            5   N1b N    25.7331  -16.0211
            6   O5a O    24.6187  -18.3484
            7   C5a C    20.9267  -16.1719
            8   S2x S    24.5084  -13.9778 #+
            9   C1b C    26.9580  -16.6770
            10  C1b C    19.7424  -16.9034
            11  O5a O    20.9266  -14.7847
            12  C6a C    28.1364  -15.9400
            13  C1b C    18.5234  -16.2475
            14  O6a O    29.3614  -16.5958
            15  O6a O    28.1422  -14.5524
            16  C1c C    17.3391  -16.9849
            17  C6a C    16.1143  -16.3288
            18  N1a N    17.3856  -18.3722
            19  O6a O    14.9706  -17.1183
            20  O6a O    16.1375  -14.9356
            21  C1x C    25.2883  -12.2879
            22  C1x C    23.7985  -12.2879
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20    8  21 1
            21    8  22 1
            22   22  21 1


entry: C14875
name: --- - S-(2-Hydroxyethyl)glutathione
formula: C12H21N3O7S
kcf:
ATOM        23
            1   C1c C    23.3073  -17.8201
            2   C5a C    24.5309  -18.4753
            3   N1b N    22.1302  -18.5508
            4   C1b C    23.3073  -16.4343
            5   N1b N    25.7079  -17.7448
            6   O5a O    24.5948  -20.0695
            7   C5a C    20.9069  -17.8954
            8   S2a S    24.4846  -15.7037
            9   C1b C    26.9315  -18.3999
            10  C1b C    19.7239  -18.6261
            11  O5a O    20.9068  -16.5097
            12  C6a C    28.1086  -17.6637
            13  C1b C    18.5062  -17.9709
            14  O6a O    29.3322  -18.3188
            15  O6a O    28.1144  -16.2777
            16  C1c C    17.3232  -18.7075
            17  C6a C    16.0998  -18.0521
            18  N1a N    17.3697  -20.0933
            19  O6a O    14.9574  -18.8407
            20  O6a O    16.1230  -16.6605
            21  C1b C    24.4406  -14.3279
            22  C1b C    23.1811  -13.6531
            23  O1a O    23.1365  -12.2298
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20    8  21 1
            21   21  22 1
            22   22  23 1


entry: C14876
name: --- - S-(2-Hydroxyethyl)-N-acetyl-L-cysteine
formula: C7H13NO4S
kcf:
ATOM        13
            1   O1a O     9.5900  -14.0000
            2   C1b C    10.8024  -13.3000
            3   C1b C    12.0149  -14.0000
            4   S2a S    13.2273  -13.3000
            5   C1b C    14.4397  -14.0000
            6   C1c C    15.6522  -13.3000
            7   C6a C    16.8646  -14.0000
            8   O6a O    18.0770  -13.3000
            9   N1b N    15.6522  -11.9003
            10  C5a C    16.8854  -11.1880
            11  C1a C    18.0915  -11.8841
            12  O5a O    16.8851   -9.8001
            13  O6a O    16.8646  -15.4000
BOND        12
            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     6   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    7  13 2


entry: C14877
name: --- - S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine
formula: C12H16N6O4S
kcf:
ATOM        23
            1   N4y N    14.7700  -16.7300
            2   C1b C    15.9600  -16.0300
            3   C1b C    17.2200  -16.7300
            4   S2a S    18.4100  -16.0300
            5   C1b C    19.6000  -16.7300
            6   C1c C    20.8600  -16.0300
            7   C6a C    22.0500  -16.7300
            8   O6a O    23.2400  -16.0300
            9   N1b N    20.8600  -14.6300
            10  C5a C    22.0500  -13.9300
            11  C1a C    23.2400  -14.6300
            12  O5a O    22.0500  -12.5300
            13  O6a O    22.0500  -18.1300
            14  N4x N    10.9900  -17.1500
            15  C8y C    10.9900  -18.5500
            16  N5x N    12.1800  -19.2500
            17  C8y C    13.4400  -18.5500
            18  C8y C    13.4400  -17.1500
            19  C8y C    12.1800  -16.4500
            20  N5x N    14.7700  -18.9700
            21  C8x C    15.5400  -17.8500
            22  O5x O    12.1800  -15.0500
            23  N1a N     9.8000  -19.2500
BOND        24
            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     6   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    7  13 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   14  19 1
            19   17  20 1
            20   20  21 2
            21   21   1 1
            22   18   1 1
            23   19  22 2
            24   15  23 1


entry: C14878
name: --- - 6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol
formula: C21H36O2
kcf:
ATOM        23
            1   C1x C    18.5070  -17.2185
            2   C1y C    18.5070  -18.5787
            3   C1x C    19.6849  -19.2587
            4   C1y C    20.8627  -18.5787
            5   C1z C    20.8627  -17.2185
            6   C1x C    19.6849  -16.5385
            7   C1y C    22.0407  -19.2587
            8   C1x C    23.2185  -18.5787
            9   C1y C    23.2185  -17.2185
            10  C1y C    22.0407  -16.5385
            11  C1y C    24.3965  -16.5385
            12  C1z C    24.3965  -15.1785
            13  C1x C    23.2185  -14.4985
            14  C1x C    22.0407  -15.1785
            15  C1x C    26.7520  -16.5385
            16  C1x C    26.7520  -15.1785
            17  C1z C    25.5741  -14.4985
            18  C1a C    24.4234  -13.8185
            19  O1a O    25.5793  -13.1384
            20  C1a C    20.8597  -15.8193
            21  C1a C    26.9197  -14.1212
            22  O1a O    17.3044  -19.2733
            23  C1a C    22.0407  -20.6587
BOND        26
            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    5  20 1 #Up
            24   17  21 1 #Down
            25    2  22 1 #Up
            26    7  23 1 #Down


entry: C14879
name: --- - 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol
formula: C25H36O
kcf:
ATOM        26
            1   C1x C    11.0243  -13.0253
            2   C2y C    11.0243  -14.3860
            3   C1x C    12.2026  -15.0663
            4   C1y C    13.3809  -14.3860
            5   C1z C    13.3809  -13.0253
            6   C1x C    12.2026  -12.3450
            7   C1x C    14.5594  -15.0663
            8   C1x C    15.7376  -14.3860
            9   C1y C    15.7376  -13.0253
            10  C1y C    14.5594  -12.3450
            11  C1y C    16.9161  -12.3450
            12  C1z C    16.9161  -10.9845
            13  C1x C    15.7376  -10.3042
            14  C1x C    14.5594  -10.9845
            15  C1x C    19.2725  -12.3450
            16  C1x C    19.2725  -10.9845
            17  C1z C    18.0942  -10.3042
            18  C1a C    16.9430   -9.6239
            19  O1a O    18.0994   -8.9436
            20  C1a C    13.3779  -11.6255
            21  C1a C    19.4403   -9.9268
            22  C2y C     9.8212  -15.0809
            23  C2x C     8.5129  -14.4992
            24  C2x C     7.5554  -15.5637
            25  C2x C     8.2719  -16.8033
            26  C2x C     9.6722  -16.5049
BOND        30
            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    5  20 1 #Up
            24   17  21 1 #Down
            25    2  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   22  26 1


entry: C14880
name: --- - 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone
formula: C27H34O5
kcf:
ATOM        32
            1   C1x C    16.2181  -18.4984
            2   C5x C    16.2181  -19.8555
            3   C2x C    17.3933  -20.5338
            4   C2y C    18.5683  -19.8555
            5   C1z C    18.5683  -18.4984
            6   C1x C    17.3933  -17.8199
            7   C1x C    19.7436  -20.5338
            8   C1x C    20.9186  -19.8555
            9   C1y C    20.9186  -18.4984
            10  C1y C    19.7436  -17.8199
            11  C1y C    22.0938  -17.8199
            12  C1z C    22.0938  -16.4632
            13  C1x C    20.9186  -15.7848
            14  C1x C    19.7436  -16.4632
            15  C1x C    24.4440  -17.8199
            16  C1y C    24.4440  -16.4632
            17  C1z C    23.2689  -15.7848
            18  C1a C    22.1208  -15.1063
            19  C1a C    18.5653  -17.1025
            20  O5x O    15.0183  -20.5484
            21  C5a C    23.2685  -14.3619
            22  O5a O    22.0728  -13.6720
            23  C1a C    24.4896  -13.6565
            24  O2x O    24.4717  -15.0595
            25  O2x O    25.8669  -16.4548
            26  C1z C    25.8669  -15.0595
            27  C8y C    26.8535  -14.0730
            28  C1a C    27.1560  -15.5934
            29  O2x O    28.2616  -14.2962
            30  C8x C    28.9090  -13.0260
            31  C8x C    27.9011  -12.0178
            32  C8x C    26.6307  -12.6648
BOND        37
            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    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   25  26 1
            31   26  27 1
            32   26  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   27  32 2


entry: C14881
name: --- - 17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone
formula: C21H30O3
kcf:
ATOM        24
            1   C1x C    18.4748  -17.7902
            2   C5x C    18.4748  -19.1792
            3   C1x C    19.6554  -19.8042
            4   C1y C    20.8361  -19.1792
            5   C1y C    20.8361  -17.7902
            6   C1x C    19.6554  -17.0957
            7   C1x C    22.0167  -19.8042
            8   C1x C    23.1975  -19.1792
            9   C1y C    23.1975  -17.7902
            10  C1y C    22.0167  -17.0957
            11  C1y C    24.3781  -17.0957
            12  C1z C    24.3781  -15.7761
            13  C1x C    23.1975  -15.0816
            14  C1x C    22.0167  -15.7761
            15  C1x C    26.6699  -17.0957
            16  C1x C    26.6699  -15.7761
            17  C1z C    25.4893  -15.0816
            18  O5x O    17.2941  -19.8042
            19  C1x C    24.7948  -12.9287
            20  C1x C    24.3781  -14.2482
            21  O7x O    26.6005  -14.2482
            22  C7x C    26.1838  -12.9287
            23  O7x O    27.0049  -11.8084
            24  C1a C    23.6836  -14.2955
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    2  18 2
            22   19  20 1
            23   17  20 1 #Down
            24   17  21 1 #Up
            25   21  22 1
            26   19  22 1
            27   22  23 2
            28   12  24 1 #Up


entry: C14882
name: --- - 2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol
formula: C20H34O2
kcf:
ATOM        22
            1   C1y C    23.4627  -17.4620
            2   C1y C    22.2977  -16.7944
            3   C1y C    24.6342  -16.7822
            4   C1x C    23.4443  -18.8578
            5   C1z C    21.1385  -17.4742
            6   C1x C    22.2855  -15.4410
            7   C1z C    24.6401  -15.4289
            8   C1x C    26.9766  -16.7882
            9   C1x C    22.3037  -19.4768
            10  C1y C    21.1385  -18.8092
            11  C1x C    19.9976  -16.8187
            12  C1a C    21.1203  -15.8475
            13  C1x C    23.4567  -14.7613
            14  C1y C    25.8114  -14.7553
            15  C1a C    24.6400  -13.8178
            16  C1x C    26.9766  -15.4410
            17  C1x C    19.9793  -19.4829
            18  C1y C    18.8385  -17.4742
            19  C1y C    18.8385  -18.8092
            20  O1a O    17.6042  -19.5137
            21  O1a O    25.8184  -13.3618
            22  C1a C    17.6216  -16.7641
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Down
            24   14  21 1 #Up
            25   18  22 1 #Down


entry: C14883
formula: C20H33FO3
name:
--- 
- (3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol
- 9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol

kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1z C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1y C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  X   F    21.5355  -17.2824
            21  O1a O    16.8452  -18.6859
            22  O1a O    20.3446  -13.9352
            23  O1a O    25.0647  -12.5300
            24  C1a C    26.4100  -13.5620
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 1 #Up
            25    6  22 1 #Up
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C14884
name: --- - cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester
formula: C17H23NO3
kcf:
ATOM        21
            1   C8x C    19.2500  -19.1800
            2   C8y C    19.2500  -20.5800
            3   C8x C    20.4624  -21.2800
            4   C8y C    21.6749  -20.5800
            5   C8y C    21.6749  -19.1800
            6   C8x C    20.4624  -18.4800
            7   C1x C    22.8873  -21.2800
            8   C1x C    24.0997  -20.5800
            9   N1y N    24.0997  -19.1800
            10  C1y C    22.8873  -18.4800
            11  C1x C    25.3122  -18.4800
            12  C1y C    25.3122  -17.0800
            13  C1x C    24.0997  -16.3800
            14  C1x C    22.8873  -17.0800
            15  C7a C    26.5453  -16.3678
            16  O7a O    27.7515  -17.0640
            17  O7a O    26.5450  -14.9801
            18  C1b C    28.9333  -16.3815
            19  C1a C    30.1276  -17.0710
            20  O2a O    18.0376  -21.2800
            21  C1a C    16.8421  -20.5896
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 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   15  16 1
            19   15  17 2
            20   16  18 1
            21   18  19 1
            22    2  20 1
            23   20  21 1


entry: C14885
name: --- - 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione
formula: C20H25FO3
kcf:
ATOM        24
            1   C1y C    27.0753  -20.3819
            2   C1z C    25.9117  -19.7152
            3   C1y C    28.2454  -19.7030
            4   C1x C    27.0568  -21.7760
            5   C1z C    24.7540  -20.3941
            6   C1y C    25.8995  -18.3634
            7   C1z C    28.2512  -18.3513
            8   C1x C    30.5850  -19.7090
            9   C1x C    25.9177  -22.3943
            10  C2y C    24.7540  -21.7275
            11  C2x C    23.6144  -19.7394
            12  C1a C    24.7358  -18.7694
            13  C1x C    27.0693  -17.6845
            14  C5x C    29.4212  -17.6785
            15  C1a C    28.2511  -16.7422
            16  C1y C    30.5850  -18.3634
            17  C2x C    23.5961  -22.4004
            18  C2x C    22.4567  -20.3941
            19  C5x C    22.4567  -21.7275
            20  X   F    25.9055  -21.0303
            21  O5x O    21.2239  -22.4312
            22  O5x O    29.4282  -16.2867
            23  O1a O    24.7167  -17.6893
            24  C1a C    31.8090  -17.6631
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25   14  22 2
            26    6  23 1 #Up
            27   16  24 1 #Up


entry: C14886
name: --- - 16beta-Fluoroandrost-4-ene-3,17-dione
formula: C19H25FO2
kcf:
ATOM        22
            1   C1y C    27.0531  -20.3656
            2   C1y C    25.8906  -19.6995
            3   C1y C    28.2219  -19.6873
            4   C1x C    27.0345  -21.7583
            5   C1z C    24.7340  -20.3778
            6   C1x C    25.8784  -18.3490
            7   C1z C    28.2278  -18.3370
            8   C1x C    30.5593  -19.6933
            9   C1x C    25.8965  -22.3760
            10  C2y C    24.7340  -21.7099
            11  C1x C    23.5955  -19.7237
            12  C1a C    24.7158  -18.7547
            13  C1x C    27.0471  -17.6709
            14  C5x C    29.3966  -17.6649
            15  C1a C    28.2277  -16.7294
            16  C1y C    30.5593  -18.3490
            17  C2x C    23.5772  -22.3821
            18  C1x C    22.4390  -20.3778
            19  C5x C    22.4390  -21.7099
            20  O5x O    21.2074  -22.4129
            21  O5x O    29.4036  -16.2744
            22  X   F    31.7821  -17.6495
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 2
            25   16  22 1 #Up


entry: C14887
name: --- - 11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one
formula: C20H28O3
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1y C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C2x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C2x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    20.3446  -13.9352
            22  O1a O    25.0647  -12.5300
            23  C1a C    26.4100  -13.5620
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Down
            25   14  22 1 #Up
            26   14  23 1 #Down


entry: C14888
formula: C17H20O3
name:
--- 
- (+)-Methallenestrilphenol
- (+)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
- (+)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid

kcf:
ATOM        20
            1   C8y C    24.6471  -21.1461
            2   C8y C    24.6471  -19.7457
            3   C8x C    23.4567  -21.8463
            4   C8x C    25.9074  -21.8463
            5   C8x C    23.4567  -18.9754
            6   C8x C    25.9074  -18.9754
            7   C8y C    22.2664  -21.1461
            8   C8x C    27.1678  -21.1461
            9   C8x C    22.2664  -19.7457
            10  C8y C    27.1678  -19.7457
            11  C1c C    28.3581  -18.9754
            12  O1a O    21.0060  -21.8463
            13  C1d C    29.6185  -19.7457
            14  C1b C    28.3581  -17.5750
            15  C1a C    27.1678  -16.8748
            16  C6a C    30.8088  -18.9754
            17  O6a O    31.9992  -19.7457
            18  O6a O    30.8088  -17.5750
            19  C1a C    28.9183  -20.7259
            20  C1a C    30.3187  -20.7259
BOND        21
            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 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1
            12   10  11 1
            13    7  12 1
            14   11  13 1
            15   11  14 1 #Up
            16   14  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 2
            20   13  19 1
            21   13  20 1


entry: C14889
formula: C21H31FO3
name:
--- 
- 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate
- (2beta,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one

kcf:
ATOM        25
            1   C1y C    27.0462  -21.1118
            2   C1y C    25.8805  -20.4439
            3   C1y C    28.2183  -20.4317
            4   C1x C    27.0278  -22.5085
            5   C1z C    24.7206  -21.1240
            6   C1x C    25.8683  -19.0897
            7   C1z C    28.2242  -19.0776
            8   C1x C    30.5622  -20.4377
            9   C1x C    25.8865  -23.1278
            10  C1y C    24.7206  -22.4599
            11  C1x C    23.5790  -20.4682
            12  C1a C    24.7024  -19.4964
            13  C1x C    27.0402  -18.4096
            14  C1y C    29.3962  -18.4036
            15  C1a C    28.2241  -17.4655
            16  C1x C    30.5622  -19.0897
            17  C1x C    23.5607  -23.1339
            18  C1y C    22.4193  -21.1240
            19  C5x C    22.4193  -22.4599
            20  O5x O    21.1842  -23.1648
            21  X   F    21.2016  -20.4136
            22  O7a O    29.4032  -17.0093
            23  C7a C    30.6156  -16.3174
            24  C1a C    31.8006  -17.0097
            25  O7a O    30.6229  -14.9098
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   18  21 1 #Up
            25   14  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2


entry: C14890
name: --- - 17beta-Hydroxy-6beta-methylandrost-4-en-3-one - 6beta-Methyltestosterone
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1y C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1a C    21.5853  -20.0193
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25    9  22 1 #Up


entry: C14891
formula: C20H30O3
name:
--- 
- 7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one
- 7alpha-Hydroxy-17alpha-methyltestosterone

kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1y C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    23.8941  -18.7571
            22  O1a O    25.0647  -12.5300
            23  C1a C    26.4100  -13.5620
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    4  21 1 #Down
            25   14  22 1 #Up
            26   14  23 1 #Down


entry: C14892
name: --- - 17-Allylestra-1,3,5(10)-triene-3,17beta-diol
formula: C21H28O2
kcf:
ATOM        23
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.8321  -16.5898
            5   C1y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C1z C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C1x C    26.8498  -15.2331
            11  C8y C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1x C    22.1189  -19.2739
            14  O1a O    25.6044  -13.1690
            15  C8y C    20.9378  -18.5897
            16  C8x C    19.7624  -16.5430
            17  C8x C    19.7624  -19.2680
            18  C8x C    18.5870  -17.2273
            19  C8y C    18.5811  -18.5897
            20  O1a O    17.3940  -19.2680
            21  C1b C    26.9024  -13.8600
            22  C2b C    28.1149  -14.5600
            23  C2a C    29.3273  -13.8600
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24    8  21 1 #Down
            25   21  22 1
            26   22  23 2


entry: C14893
name: --- - 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile
formula: C20H13ClN2
kcf:
ATOM        23
            1   C8x C    20.5800  -11.6200
            2   C8x C    20.5800  -13.0200
            3   C8x C    21.7924  -13.7200
            4   C8y C    23.0049  -13.0200
            5   N5x N    23.0049  -11.6200
            6   C8x C    21.7924  -10.9200
            7   C2c C    24.2360  -13.7310
            8   C8y C    25.4412  -13.0353
            9   C8x C    26.6235  -13.7181
            10  C8x C    27.8360  -13.0183
            11  C8x C    27.8362  -11.6183
            12  C8x C    26.6538  -10.9355
            13  C8x C    25.4413  -11.6353
            14  C2c C    24.2357  -15.1199
            15  C8y C    23.0114  -15.8266
            16  C3b C    25.4362  -15.8134
            17  C8x C    21.8103  -15.1327
            18  C8x C    20.5977  -15.8324
            19  C8y C    20.5974  -17.2324
            20  C8x C    21.7984  -17.9263
            21  C8x C    23.0110  -17.2266
            22  N3a N    26.6487  -16.5134
            23  X   Cl   19.3773  -17.9366
BOND        25
            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 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 2
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   16  22 3
            25   19  23 1


entry: C14894
formula: C18H18O6
name:
--- 
- 3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone
- 1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen- 1-one

kcf:
ATOM        24
            1   C8y C    24.5496  -16.2286
            2   C5a C    23.3289  -16.9355
            3   C8y C    25.7703  -16.8945
            4   C8y C    24.5263  -14.8269
            5   C2b C    22.1082  -16.2696
            6   O5a O    23.3640  -18.3371
            7   C8y C    26.9851  -16.1878
            8   C8x C    25.7178  -14.0968
            9   C2b C    20.9285  -16.9763
            10  C8y C    26.9501  -14.7801
            11  C8y C    19.6961  -16.3162
            12  C8x C    19.6727  -14.9146
            13  C8x C    18.5045  -17.0288
            14  C8x C    18.4462  -14.2428
            15  C8x C    17.2663  -16.3689
            16  C8y C    17.2312  -14.9612
            17  O2a O    16.0062  -14.2824
            18  C1a C    14.8249  -14.9926
            19  O2a O    25.7891  -18.2697
            20  O1a O    23.2848  -14.1447
            21  O1a O    28.2257  -16.8815
            22  O2a O    28.1519  -14.0520
            23  C1a C    26.9888  -18.9409
            24  C1a C    28.1519  -12.6520
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  10 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    3  19 1
            21    4  20 1
            22    7  21 1
            23   10  22 1
            24   19  23 1
            25   22  24 1


entry: C14895
name: --- - 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one
formula: C23H28O10
kcf:
ATOM        33
            1   C8y C    25.1292  -16.5915
            2   C5a C    23.9075  -17.2990
            3   C8y C    26.3508  -17.2580
            4   C8y C    25.1058  -15.1887
            5   C2b C    22.6858  -16.6326
            6   O5a O    23.9426  -18.7017
            7   C8y C    27.5666  -16.5507
            8   C8y C    26.2983  -14.4580
            9   C2b C    21.5052  -17.3398
            10  C8y C    27.5316  -15.1419
            11  C8y C    20.2718  -16.6792
            12  C8y C    20.2484  -15.2765
            13  C8y C    19.0792  -17.3924
            14  C8x C    19.0209  -14.6041
            15  C8y C    17.8401  -16.7319
            16  C8y C    17.8049  -15.3231
            17  O2a O    16.5789  -14.6438
            18  C1a C    15.3967  -15.3545
            19  O2a O    26.3696  -18.6343
            20  O1a O    23.8633  -14.5060
            21  O2a O    28.8082  -17.2449
            22  O2a O    28.7343  -14.4132
            23  C1a C    27.5703  -19.3060
            24  C1a C    28.7343  -13.0121
            25  O2a O    26.2690  -13.0909
            26  C1a C    25.0269  -12.4087
            27  O2a O    21.4405  -14.5566
            28  O2a O    19.1136  -18.7600
            29  O2a O    16.6568  -17.4623
            30  C1a C    21.4131  -13.1600
            31  C1a C    16.6973  -18.8295
            32  C1a C    20.3405  -19.4278
            33  C1a C    30.0454  -16.5079
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  10 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    3  19 1
            21    4  20 1
            22    7  21 1
            23   10  22 1
            24   19  23 1
            25   22  24 1
            26    8  25 1
            27   25  26 1
            28   12  27 1
            29   13  28 1
            30   15  29 1
            31   27  30 1
            32   29  31 1
            33   28  32 1
            34   21  33 1


entry: C14896
name: --- - 1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone
formula: C17H19NO2
kcf:
ATOM        20
            1   C8x C    19.0400  -17.3600
            2   C8y C    19.0400  -18.7600
            3   C8x C    20.2524  -19.4600
            4   C8y C    21.4649  -18.7600
            5   C8y C    21.4649  -17.3600
            6   C8x C    20.2524  -16.6600
            7   C1x C    22.6773  -19.4600
            8   C1x C    23.8897  -18.7600
            9   C1y C    23.8897  -17.3600
            10  C1x C    22.6773  -16.6600
            11  C8y C    25.0873  -16.6685
            12  C8x C    26.2756  -17.3545
            13  C8x C    27.4880  -16.6545
            14  C8x C    27.4880  -15.2545
            15  C8y C    26.2997  -14.5685
            16  N4y N    25.0873  -15.2685
            17  O5x O    26.2996  -13.1601
            18  C1a C    23.8508  -14.5544
            19  O2a O    17.8276  -19.4600
            20  C1a C    16.6321  -18.7696
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    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   15  17 2
            20   16  18 1
            21    2  19 1
            22   19  20 1


entry: C14897
name: --- - p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol
formula: C17H16O2
kcf:
ATOM        19
            1   C8x C    19.1448  -17.2518
            2   C8y C    19.1448  -18.6543
            3   C8x C    20.3595  -19.3556
            4   C8y C    21.5742  -18.6543
            5   C8y C    21.5742  -17.2518
            6   C8x C    20.3595  -16.5505
            7   C1x C    22.7888  -19.3556
            8   C1x C    24.0034  -18.6543
            9   C2y C    24.0034  -17.2518
            10  C2x C    22.7888  -16.5505
            11  C8y C    25.2032  -16.5590
            12  C8x C    26.3937  -17.2462
            13  C8x C    27.6083  -16.5450
            14  C8y C    27.6083  -15.1424
            15  C8x C    26.4178  -14.4552
            16  C8x C    25.2032  -15.1564
            17  O2a O    17.9302  -19.3556
            18  C1a C    16.7325  -18.6639
            19  O1a O    28.8087  -14.4489
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 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  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    2  17 1
            20   17  18 1
            21   14  19 1


entry: C14898
name: --- - 4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone
formula: C16H18O2
kcf:
ATOM        18
            1   C1x C    18.5508  -16.5143
            2   C5x C    18.5508  -17.9194
            3   C2x C    19.7678  -18.6220
            4   C2y C    20.9848  -17.9194
            5   C1y C    20.9848  -16.5143
            6   C1x C    19.7678  -15.8116
            7   C1x C    22.2017  -18.6220
            8   C1x C    23.4186  -17.9194
            9   C1y C    23.4186  -16.5143
            10  C1x C    22.2017  -15.8116
            11  C8y C    24.6206  -15.8202
            12  C8x C    25.8134  -16.5086
            13  C8x C    27.0302  -15.8061
            14  C8y C    27.0302  -14.4009
            15  C8x C    25.8375  -13.7124
            16  C8x C    24.6206  -14.4149
            17  O5x O    17.3339  -18.6220
            18  O1a O    28.2329  -13.7061
BOND        20
            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 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    2  17 2
            20   14  18 1


entry: C14899
name: --- - 3-Dehydro-L-gulonate 6-phosphate
formula: C6H10O10P
kcf:
ATOM        17
            1   C1c C    21.3492  -15.7961
            2   C1c C    22.5553  -16.4956
            3   C5a C    20.1429  -16.4956
            4   O1a O    21.3492  -14.4037
            5   C1b C    23.7682  -15.7961
            6   O1a O    22.5553  -17.8879
            7   C1c C    18.9302  -15.7961
            8   O5a O    20.1429  -17.8879
            9   O2b O    24.9744  -16.4956
            10  C6a C    17.7239  -16.4956
            11  P1b P    26.3668  -16.4891
            12  O1c O    27.7656  -16.4891
            13  O1c O    26.3668  -15.0206
            14  O3b O    26.3668  -17.8815
            15  O1a O    18.9281  -14.4254
            16  O0  O    16.5172  -15.8021 #-
            17  O6a O    17.7268  -17.9265
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14    7  15 1 #Up
            15   10  16 1
            16   10  17 2


entry: C14900
name: --- - 6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone
formula: C16H17NO2
kcf:
ATOM        19
            1   C8x C    19.1448  -17.2518
            2   C8y C    19.1448  -18.6543
            3   C8x C    20.3595  -19.3556
            4   C8y C    21.5742  -18.6543
            5   C8y C    21.5742  -17.2518
            6   C8x C    20.3595  -16.5505
            7   C1x C    22.7888  -19.3556
            8   C1x C    24.0034  -18.6543
            9   C1y C    24.0034  -17.2518
            10  C1x C    22.7888  -16.5505
            11  C8y C    25.2032  -16.5590
            12  C8x C    26.3937  -17.2462
            13  C8x C    27.6083  -16.5450
            14  C8x C    27.6083  -15.1424
            15  C8y C    26.4178  -14.4552
            16  N4x N    25.2032  -15.1564
            17  O5x O    26.4177  -13.0442
            18  O2a O    17.9302  -19.3556
            19  C1a C    16.7325  -18.6639
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 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   15  17 2
            20    2  18 1
            21   18  19 1


entry: C14901
name: --- - 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone
formula: C16H17NO2
kcf:
ATOM        19
            1   C8x C    19.0947  -17.1997
            2   C8y C    19.0947  -18.6037
            3   C8x C    20.3107  -19.3057
            4   C8y C    21.5266  -18.6037
            5   C8y C    21.5266  -17.1997
            6   C8x C    20.3107  -16.4977
            7   C1x C    22.7425  -19.3057
            8   C1x C    23.9584  -18.6037
            9   C1y C    23.9584  -17.1997
            10  C1x C    22.7425  -16.4977
            11  C8y C    25.1594  -16.5062
            12  C8x C    26.3511  -17.1941
            13  C8x C    27.5670  -16.4922
            14  C8x C    27.5670  -15.0881
            15  C8y C    26.3753  -14.4002
            16  N4y N    25.1594  -15.1022
            17  O5x O    26.3752  -12.9878
            18  O1a O    17.8788  -19.3057
            19  C1a C    23.9331  -14.3937
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 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   15  17 2
            20    2  18 1
            21   16  19 1


entry: C14902
name: --- - 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone
formula: C15H15NO2
kcf:
ATOM        18
            1   C8x C    19.0947  -17.1997
            2   C8y C    19.0947  -18.6037
            3   C8x C    20.3107  -19.3057
            4   C8y C    21.5266  -18.6037
            5   C8y C    21.5266  -17.1997
            6   C8x C    20.3107  -16.4977
            7   C1x C    22.7425  -19.3057
            8   C1x C    23.9584  -18.6037
            9   C1y C    23.9584  -17.1997
            10  C1x C    22.7425  -16.4977
            11  C8y C    25.1594  -16.5062
            12  C8x C    26.3511  -17.1941
            13  C8x C    27.5670  -16.4922
            14  C8x C    27.5670  -15.0881
            15  C8y C    26.3753  -14.4002
            16  N4x N    25.1594  -15.1022
            17  O5x O    26.3752  -12.9878
            18  O1a O    17.8788  -19.3057
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    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   15  17 2
            20    2  18 1


entry: C14903
name: --- - 2,3-Bis(p-hydroxyphenyl)acrylonitrile
formula: C15H11NO2
kcf:
ATOM        18
            1   C8x C    17.8799  -16.2066
            2   C8y C    17.8799  -17.6095
            3   C8x C    19.0947  -18.3109
            4   C8x C    20.3097  -17.6095
            5   C8y C    20.3097  -16.2066
            6   C8x C    19.0947  -15.5052
            7   C2b C    21.5432  -15.4942
            8   C2c C    22.7509  -16.1913
            9   C8y C    23.9355  -15.5071
            10  C8x C    25.1320  -16.1978
            11  C8x C    26.3468  -15.4964
            12  C8y C    26.3468  -14.0936
            13  C8x C    25.1505  -13.4029
            14  C8x C    23.9355  -14.1043
            15  O1a O    16.6650  -18.3109
            16  O1a O    27.5728  -13.3856
            17  C3b C    22.7513  -17.6091
            18  N3a N    22.7196  -19.0123
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   12  13 1
            14   13  14 2
            15    9  14 1
            16    2  15 1
            17   12  16 1
            18    8  17 1
            19   17  18 3


entry: C14904
name: --- - alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile
formula: C15H12N2O
kcf:
ATOM        18
            1   N5x N    21.0061  -19.3350
            2   C8x C    21.0061  -20.7361
            3   C8x C    22.2194  -21.4366
            4   C8x C    23.4327  -20.7361
            5   C8y C    23.4327  -19.3350
            6   C8x C    22.2194  -18.6346
            7   C2b C    24.6646  -18.6236
            8   C2c C    25.8707  -19.3198
            9   C8y C    27.0537  -18.6365
            10  C8x C    28.2487  -19.3263
            11  C8x C    29.4618  -18.6258
            12  C8y C    29.4618  -17.2249
            13  C8x C    28.2671  -16.5351
            14  C8x C    27.0537  -17.2356
            15  O2a O    30.6862  -16.5179
            16  C3b C    25.8711  -20.7357
            17  N3a N    25.9094  -22.1370
            18  C1a C    31.9144  -17.2270
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   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    8  16 1
            18   16  17 3
            19   15  18 1


entry: C14905
name: --- - 2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol
formula: C14H12Cl2O
kcf:
ATOM        17
            1   C8x C    19.0852  -16.1400
            2   C8y C    19.0852  -17.5380
            3   C8x C    20.2958  -18.2370
            4   C8x C    21.5066  -17.5380
            5   C8y C    21.5066  -16.1400
            6   C8x C    20.2958  -15.4410
            7   C1c C    22.7359  -15.4300
            8   C8y C    23.9394  -16.1247
            9   C1b C    22.7356  -14.0431
            10  C8y C    23.9398  -17.5376
            11  C8x C    25.1507  -18.2363
            12  C8x C    26.3613  -17.5369
            13  C8x C    26.3608  -16.1239
            14  C8x C    25.1499  -15.4253
            15  X   Cl   17.8745  -18.2370
            16  X   Cl   22.7137  -18.2455
            17  O1a O    23.9467  -13.3434
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     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    2  15 1
            17   10  16 1
            18    9  17 1


entry: C14906
name: --- - (5alpha,17beta)-3-Methyl-androst-2-en-17-ol
formula: C20H32O
kcf:
ATOM        21
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C2x C    18.0803  -16.6450
            19  C2y C    18.0803  -17.9809
            20  O1a O    25.0647  -12.5300
            21  C1a C    16.8452  -18.6859
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 2
            23   14  20 1 #Up
            24   19  21 1


entry: C14907
name: --- - 7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1y C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C2x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C2x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  O1a O    23.8941  -18.7571
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25    4  22 1 #Down


entry: C14908
name: --- - 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one
formula: C17H23NO3
kcf:
ATOM        21
            1   C8y C    12.6700  -17.3600
            2   C8y C    12.6700  -18.7600
            3   C8x C    13.8824  -19.4600
            4   C8y C    15.0949  -18.7600
            5   C8y C    15.0949  -17.3600
            6   C8x C    13.8824  -16.6600
            7   C1x C    16.3073  -19.4600
            8   C1x C    17.5197  -18.7600
            9   N1y N    17.5197  -17.3600
            10  C1y C    16.3073  -16.6600
            11  C1x C    18.7322  -16.6600
            12  C1y C    18.7322  -15.2600
            13  C5x C    17.5197  -14.5600
            14  C1x C    16.3073  -15.2600
            15  O2a O    11.4576  -16.6600
            16  O2a O    11.4576  -19.4600
            17  C1a C    10.2621  -17.3504
            18  C1a C    10.2621  -18.7696
            19  O5x O    17.5197  -13.1601
            20  C1b C    19.9653  -14.5478
            21  C1a C    21.1715  -15.2440
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 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    1  15 1
            18    2  16 1
            19   15  17 1
            20   16  18 1
            21   13  19 2
            22   12  20 1
            23   20  21 1


entry: C14909
name: --- - 9alpha-Hydroxyandrosta-1,4-diene-3,17-dione
formula: C19H24O3
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1z C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C2x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C2x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O1a O    21.5355  -17.2124
            21  O5x O    16.8452  -18.6859
            22  O5x O    25.0647  -12.5300
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25   14  22 2


entry: C14910
name: --- - 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one
formula: C20H28F2O2
kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1z C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  X   F    18.2318  -19.6449
            22  X   F    20.2942  -19.7750
            23  O1a O    25.0647  -12.5300
            24  C1a C    26.4100  -13.5620
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   17  21 1
            25   17  22 1
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C14911
name: --- - 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one
formula: C18H28O3
kcf:
ATOM        21
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  O7x O    18.0803  -16.6450
            19  C7x C    18.0803  -17.9809
            20  O1a O    25.0647  -12.5300
            21  O7x O    16.8452  -18.6859
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 2


entry: C14912
name: --- - 1,2,4,5-Tetrahydrotestolactone - D-Homo-17a-oxa-5alpha-androstane-3,17-dione
formula: C19H28O3
kcf:
ATOM        22
            1   C1y C    21.5153  -16.1921
            2   C1z C    20.2901  -16.8979
            3   C1y C    22.7171  -16.8979
            4   C1x C    21.5153  -14.7919
            5   C1y C    20.2901  -18.3156
            6   C1x C    19.0766  -16.1921
            7   C1a C    20.2901  -15.5795
            8   C1y C    23.9248  -16.2153
            9   C1x C    22.7171  -18.3156
            10  C1x C    22.7171  -14.1268
            11  C1x C    21.5153  -19.0157
            12  C1x C    19.0766  -19.0157
            13  C1x C    17.8690  -16.8979
            14  C1z C    23.9248  -14.8443
            15  C1x C    25.1384  -16.9213
            16  C5x C    17.8690  -18.3156
            17  O7x O    25.1267  -14.1442
            18  C1a C    23.9248  -13.4033
            19  C1x C    26.3460  -16.2445
            20  C7x C    26.3460  -14.8443
            21  O7x O    27.5535  -14.1442
            22  O5x O    16.6596  -19.0123
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1
            20   20  21 2
            21    9  11 1
            22   10  14 1
            23   13  16 1
            24   19  20 1
            25   16  22 2


entry: C14913
name: --- - 17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate
formula: C20H30O4
kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  O7x O    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C7x C    18.0803  -17.9809
            20  O7x O    16.8452  -18.6859
            21  O7a O    25.0647  -12.5300
            22  C7a C    26.2771  -11.8381
            23  C1a C    27.4622  -12.5304
            24  O7a O    26.2844  -10.4304
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2


entry: C14914
name: --- - 3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine
formula: C23H36Cl3N
kcf:
ATOM        27
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -13.2663
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  N1c N    25.0647  -12.5300
            21  X   Cl   16.8452  -18.6859
            22  C1b C    26.2771  -11.8381
            23  C1b C    27.4622  -12.5304
            24  C1b C    23.8523  -11.8219
            25  C1b C    22.6464  -12.5102
            26  X   Cl   28.6615  -11.8460
            27  X   Cl   21.4711  -11.8239
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   20  24 1
            28   24  25 1
            29   23  26 1
            30   25  27 1


entry: C14915
name: --- - 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol
formula: C24H34O
kcf:
ATOM        25
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C2y C    18.0803  -17.9809
            20  O1a O    25.0647  -12.5300
            21  C2y C    16.8452  -18.6859
            22  C2x C    15.5913  -18.1201
            23  C2x C    14.6656  -19.1378
            24  C2x C    15.3475  -20.3326
            25  C2x C    16.6946  -20.0533
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   21  25 1


entry: C14916
name: --- - Nirvanol
formula: C11H12N2O2
kcf:
ATOM        15
            1   C1z C    19.2448  -15.6978
            2   C8y C    20.5730  -15.2669
            3   C5x C    18.8079  -17.0202
            4   N1x N    18.1146  -14.8765
            5   C1b C    20.4040  -16.4959
            6   C8x C    21.5982  -16.1989
            7   C8x C    20.8583  -13.8978
            8   N1x N    17.4156  -17.0202
            9   O5x O    19.6293  -18.1504
            10  C5x C    16.9844  -15.6978
            11  C1a C    20.4740  -17.9756
            12  C8x C    22.9264  -15.7678
            13  C8x C    22.1807  -13.4726
            14  O5x O    15.6563  -15.2669
            15  C8x C    23.2176  -14.4046
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   10  14 2
            14   12  15 2
            15    8  10 1
            16   13  15 1


entry: C14917
name: --- - 9-Thiocyanato-androst-4-ene-3,11,17-trione
formula: C20H23NO3S
kcf:
ATOM        25
            1   C1y C    12.9500  -20.3700
            2   C1z C    11.8300  -19.6700
            3   C1y C    14.1400  -19.6700
            4   C1x C    12.9500  -21.7700
            5   C1z C    10.6400  -20.3700
            6   C5x C    11.8300  -18.3400
            7   C1z C    14.1400  -18.3400
            8   C1x C    16.5200  -19.6700
            9   C1x C    11.8300  -22.3300
            10  C2y C    10.6400  -21.7000
            11  C1x C     9.5200  -19.6700
            12  C1a C    10.6400  -19.1100
            13  C1x C    12.9500  -17.6400
            14  C5x C    15.3300  -17.6400
            15  C1a C    14.1400  -16.7300
            16  C1x C    16.5200  -18.3400
            17  C2x C     9.5200  -22.4000
            18  C1x C     8.3300  -20.3700
            19  C5x C     8.3300  -21.7000
            20  O5x O     7.1400  -22.4000
            21  O5x O    11.8300  -17.1500
            22  O5x O    15.3300  -16.2400
            23  S2a S    10.7800  -18.0600
            24  C3b C    10.2200  -17.0800
            25  N3a N     9.5200  -15.8676
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 2
            25   14  22 2
            26    2  23 1 #Down
            27   23  24 1
            28   24  25 3


entry: C14918
name: --- - 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione
formula: C22H29BrO3
kcf:
ATOM        26
            1   C1y C    22.3470  -17.5806
            2   C1z C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C5x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1y C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  X   Br   21.2283  -18.1983
            22  C1a C    23.4543  -14.2518
            23  C1a C    26.8952  -14.9675
            24  O5x O    16.7254  -19.5600
            25  O5x O    20.0053  -14.9667
            26  O5a O    23.3486  -13.0357
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   15  23 1 #Down
            27   19  24 2
            28    6  25 2
            29   18  26 2


entry: C14919
name: --- - 17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one
formula: C22H36O3
kcf:
ATOM        25
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0577  -12.5244
            22  C1a C    26.4100  -13.5620
            23  C1b C    16.8626  -15.9345
            24  O2a O    15.6417  -16.6318
            25  C1a C    14.4219  -15.9195
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   14  22 1 #Down
            26   18  23 1 #Down
            27   23  24 1
            28   24  25 1


entry: C14920
name: --- - N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide
formula: C15H11NO3
kcf:
ATOM        19
            1   C8x C    18.4918  -17.5948
            2   C8x C    18.4918  -18.9965
            3   C8x C    19.7057  -19.6974
            4   C8y C    20.9197  -18.9965
            5   C8y C    20.9197  -17.5948
            6   C8x C    19.7057  -16.8939
            7   C8y C    22.1336  -19.6974
            8   O7x O    23.3475  -18.9965
            9   C8y C    23.3475  -17.5948
            10  C8y C    22.1336  -16.8939
            11  C8x C    24.5616  -16.8939
            12  C8y C    24.5616  -15.4921
            13  C8x C    23.3475  -14.7912
            14  C8x C    22.1336  -15.4921
            15  O7x O    22.1336  -21.0991
            16  N1b N    25.7899  -14.7831
            17  C5a C    26.9741  -15.4671
            18  O5a O    28.1672  -14.7784
            19  C1a C    26.9740  -16.8698
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 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 1
            20   17  18 2
            21   17  19 1


entry: C14921
name: --- - 3-Oxo-N-phenyl-N-(phenylmethyl)butanamide
formula: C17H17NO2
kcf:
ATOM        20
            1   C8y C    19.7459  -15.1398
            2   C1b C    20.9319  -14.4421
            3   N1c N    22.1877  -15.1398
            4   C5a C    23.3738  -14.4421
            5   C1b C    24.5598  -15.1398
            6   C8x C    18.5598  -14.4421
            7   C8x C    17.3040  -15.1398
            8   C8x C    17.3040  -16.5352
            9   C8x C    18.5598  -17.2328
            10  C8x C    19.7459  -16.5352
            11  C8y C    22.1877  -16.5352
            12  C8x C    20.9319  -17.2328
            13  C8x C    20.9319  -18.6282
            14  C8x C    22.1877  -19.3259
            15  C8x C    23.3738  -18.6282
            16  C8x C    23.3738  -17.2328
            17  O5a O    23.3737  -13.0200
            18  C5a C    25.7941  -14.4407
            19  C1a C    26.9664  -15.1304
            20  O5a O    25.7363  -13.0208
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    3  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
            18    4  17 2
            19    5  18 1
            20   18  19 1
            21   18  20 2


entry: C14922
name: --- - 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate
formula: C23H32O4S
kcf:
ATOM        28
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1y C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1y C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  O5x O    16.7254  -19.5600
            22  C1a C    23.4543  -14.2518
            23  O5a O    23.3486  -13.0357
            24  S2a S    23.5289  -19.5529
            25  C5a C    23.5234  -20.9300
            26  C1a C    22.3056  -21.6266
            27  O5a O    24.7305  -21.6334
            28  O1a O    26.6718  -17.9381
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24   19  21 2
            25    7  22 1 #Up
            26   18  23 2
            27    4  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31    8  28 1 #Up


entry: C14923
name: --- - 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
formula: C22H31ClO3
kcf:
ATOM        26
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1z C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -12.7721
            19  C5x C    17.9476  -18.8626
            20  C1a C    23.4543  -14.2518
            21  O5x O    16.7254  -19.5600
            22  C1b C    22.3354  -13.6167
            23  C1a C    25.7983  -12.0683
            24  O5a O    23.3459  -12.0606
            25  X   Cl   21.1336  -12.9229
            26  O1a O    21.1230  -14.3167
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19    7  13 1
            20    9  10 1
            21   14  15 1
            22   17  19 1
            23    7  20 1 #Up
            24   19  21 2
            25   13  22 1 #Down
            26   18  23 1
            27   18  24 2
            28   22  25 1
            29   13  26 1 #Up


entry: C14924
name: --- - 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
formula: C25H32O5
kcf:
ATOM        30
            1   C2y C    22.3470  -17.5806
            2   C2y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C2x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C2x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C2x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1x C    22.3354  -15.0167
            13  C1y C    24.5789  -15.0108
            14  C1x C    25.6861  -15.6577
            15  C1x C    19.0315  -19.5036
            16  C1x C    17.9476  -17.5923
            17  C5a C    24.5789  -13.7521
            18  C1y C    17.9476  -18.8626
            19  C1b C    25.6687  -13.1345
            20  C1a C    23.4543  -14.2518
            21  O5a O    23.3486  -13.0357
            22  O7a O    16.7254  -19.5600
            23  O7a O    26.9025  -13.8598
            24  C1a C    20.1328  -16.1923
            25  C7a C    28.1032  -13.1789
            26  C1a C    29.2772  -13.8689
            27  O7a O    28.0446  -11.7607
            28  C7a C    15.5070  -18.8486
            29  C1a C    14.3240  -19.5239
            30  O7a O    15.5136  -17.4302
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   17  19 1
            19    7  12 1
            20    9  10 2
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   17  21 2
            25   18  22 1 #Up
            26   19  23 1
            27    5  24 1 #Up
            28   23  25 1
            29   25  26 1
            30   25  27 2
            31   22  28 1
            32   28  29 1
            33   28  30 2


entry: C14925
name: --- - 17beta-Hydroxy-2-methylandrost-1,4-dien-3-one
formula: C20H28O2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C2x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C2y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1a C    16.8626  -15.9345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   18  22 1


entry: C14926
name: --- - 3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one - 2-Morpholinomethylestrone
formula: C23H31NO3
kcf:
ATOM        27
            1   C1y C    24.4376  -16.4537
            2   C1y C    23.2583  -17.1477
            3   C1z C    24.4437  -15.0841
            4   C1x C    26.8083  -16.4660
            5   C1y C    22.0730  -16.4660
            6   C1x C    23.2337  -18.4990
            7   C1x C    23.2461  -14.4085
            8   C5x C    25.6353  -14.4025
            9   C1a C    24.3515  -13.6286
            10  C1x C    26.8143  -15.0963
            11  C8y C    20.9060  -17.1539
            12  C1x C    22.0606  -15.1026
            13  C1x C    22.0853  -19.1807
            14  O5x O    25.6353  -13.1332
            15  C8y C    20.9060  -18.5051
            16  C8x C    19.7329  -16.4844
            17  C8x C    19.7329  -19.1869
            18  C8y C    18.5782  -17.1539
            19  C8y C    18.5782  -18.5051
            20  O1a O    17.4175  -19.1684
            21  C1b C    17.3424  -16.4417
            22  N1y N    16.1402  -17.1371
            23  C1x C    14.9551  -16.4542
            24  C1x C    13.7433  -17.1552
            25  O2x O    13.7444  -18.5552
            26  C1x C    14.9295  -19.2381
            27  C1x C    16.1414  -18.5371
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   18  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  27 1


entry: C14927
name: --- - N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide
formula: C14H11NO4S
kcf:
ATOM        20
            1   C8x C    17.3044  -15.8472
            2   C8x C    17.3044  -17.2491
            3   C8x C    18.5184  -17.9501
            4   C8y C    19.7326  -17.2491
            5   C8y C    19.7326  -15.8472
            6   C8x C    18.5184  -15.1462
            7   C8y C    20.9467  -17.9501
            8   O7x O    22.1607  -17.2491
            9   C8y C    22.1607  -15.8472
            10  C8y C    20.9467  -15.1462
            11  C8x C    23.3750  -15.1462
            12  C8x C    23.3750  -13.7443
            13  C8y C    22.1607  -13.0433
            14  C8x C    20.9467  -13.7443
            15  O7x O    20.9467  -19.3520
            16  N1b N    22.1602  -11.6203
            17  S4a S    23.3947  -10.9068
            18  C1a C    24.6071  -10.2068
            19  O3c O    22.6947   -9.6943
            20  O3c O    24.0947  -12.1192
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 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   17  20 2


entry: C14928
name: --- - 17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate
formula: C28H44N2O2
kcf:
ATOM        32
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C2y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O7a O    16.8452  -18.6859
            21  C7a C    15.6566  -17.9917
            22  C1a C    14.4592  -18.6753
            23  O7a O    15.6635  -16.5901
            24  N2b N    25.0647  -12.5300
            25  C1b C    26.2724  -11.8300
            26  C1b C    27.4849  -12.5300
            27  C1b C    28.6973  -11.8300
            28  N1y N    29.9097  -12.5300
            29  C1x C    30.0558  -13.9201
            30  C1x C    31.4231  -14.2108
            31  C1x C    32.1220  -13.0003
            32  C1x C    31.1867  -11.9615
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   14  24 2
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   28  32 1


entry: C14929
name: --- - 17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one
formula: C20H30O3
kcf:
ATOM        23
            1   C1y C    22.0843  -17.2165
            2   C1y C    20.9217  -16.5504
            3   C1y C    23.2532  -16.5382
            4   C1x C    22.0658  -18.6093
            5   C1z C    19.7651  -17.2287
            6   C1x C    20.9096  -15.1998
            7   C1z C    23.2591  -15.1878
            8   C1x C    25.5907  -16.5442
            9   C1x C    20.9277  -19.2270
            10  C2y C    19.7651  -18.5609
            11  C1x C    18.6266  -16.5746
            12  C1a C    19.7469  -15.6055
            13  C1x C    22.0783  -14.5216
            14  C1y C    24.4280  -14.5156
            15  C1a C    23.2590  -13.5802
            16  C1y C    25.5907  -15.1998
            17  C2x C    18.6083  -19.2331
            18  C1x C    17.4700  -17.2287
            19  C5x C    17.4700  -18.5609
            20  O5x O    16.2383  -19.2639
            21  O1a O    24.4349  -13.1251
            22  O2a O    26.8136  -14.5003
            23  C1a C    28.0214  -15.2039
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   16  22 1 #Down
            26   22  23 1


entry: C14930
name: --- - 3-Methoxy-androsta-3,5-diene-7,17-dione
formula: C20H26O3
kcf:
ATOM        23
            1   C1y C    23.4488  -16.8606
            2   C1y C    22.2925  -16.2099
            3   C1y C    24.5861  -16.1973
            4   C5x C    23.4551  -18.1936
            5   C1z C    21.1616  -16.8732
            6   C1x C    22.2862  -14.8894
            7   C1z C    24.5797  -14.8894
            8   C1x C    26.8922  -16.2035
            9   C2x C    22.3051  -18.8633
            10  C2y C    21.1678  -18.1936
            11  C1x C    20.0054  -16.2287
            12  C1a C    21.1366  -15.2621
            13  C1x C    23.4297  -14.2260
            14  C5x C    25.7233  -14.2133
            15  C1a C    24.5421  -13.3221
            16  C1x C    26.8795  -14.8703
            17  C2x C    20.0243  -18.8760
            18  C1x C    18.8617  -16.8922
            19  O5x O    25.7169  -12.8360
            20  C2y C    18.7981  -18.2128
            21  O2a O    17.4339  -18.9456
            22  O5x O    24.6693  -18.8879
            23  C1a C    16.2516  -18.2141
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 2
            20   20  21 1
            21    7  13 1
            22    9  10 2
            23   14  16 1
            24   18  20 1
            25    4  22 2
            26   21  23 1


entry: C14931
name: --- - 16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol
formula: C23H34O3
kcf:
ATOM        26
            1   C1y C    24.4376  -16.4537
            2   C1y C    23.2583  -17.1477
            3   C1z C    24.4437  -15.0841
            4   C1x C    26.8083  -16.4660
            5   C1y C    22.0730  -16.4660
            6   C1x C    23.2337  -18.4990
            7   C1x C    23.2461  -14.4085
            8   C1y C    25.6353  -14.4025
            9   C1a C    24.3515  -13.6286
            10  C1z C    26.8143  -15.0963
            11  C8y C    20.9060  -17.1539
            12  C1x C    22.0606  -15.1026
            13  C1x C    22.0853  -19.1807
            14  O1a O    25.6353  -13.1332
            15  C8y C    20.9060  -18.5051
            16  C8x C    19.7329  -16.4844
            17  C8x C    19.7329  -19.1869
            18  C8x C    18.5782  -17.1539
            19  C8y C    18.5782  -18.5051
            20  O2a O    17.4175  -19.1684
            21  O1a O    28.0177  -14.4119
            22  C1a C    16.2225  -18.4715
            23  C1b C    28.0267  -15.7963
            24  C1b C    29.2089  -15.1140
            25  C1b C    30.4096  -15.8075
            26  C1a C    31.5945  -15.1236
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   10  21 1 #Up
            25   20  22 1
            26   10  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1


entry: C14932
name: --- - 11beta-Hydroxy-5alpha-androstan-17-one
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C    29.3117  -20.9905
            2   C1y C    28.1446  -20.3218
            3   C1y C    30.4851  -20.3096
            4   C1x C    29.3633  -22.3887
            5   C1z C    26.9835  -21.0027
            6   C1y C    28.1324  -18.9661
            7   C1z C    30.4910  -18.9539
            8   C1x C    32.8316  -20.3156
            9   C1x C    28.1506  -23.0088
            10  C1y C    26.9835  -22.3400
            11  C1x C    25.8406  -20.3461
            12  C1a C    26.9653  -19.3733
            13  C1x C    29.3057  -18.2852
            14  C5x C    31.6644  -18.2792
            15  C1a C    30.4909  -17.3401
            16  C1x C    32.8316  -18.9661
            17  C1x C    25.8223  -23.0149
            18  C1x C    24.6796  -21.0027
            19  C1x C    24.6796  -22.3400
            20  O5x O    31.6714  -16.8833
            21  O1a O    26.9463  -18.2900
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 2
            24    6  21 1 #Up


entry: C14933
name: --- - 17-Propyl-5alpha-androst-2-en-17beta-ol
formula: C22H36O
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C2x C    18.0803  -16.6450
            19  C2x C    18.0803  -17.9809
            20  O1a O    25.0647  -12.5300
            21  C1b C    26.2724  -13.2300
            22  C1b C    27.4849  -13.9300
            23  C1a C    28.6973  -13.2300
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 2
            23   14  20 1 #Up
            24   14  21 1 #Down
            25   21  22 1
            26   22  23 1


entry: C14934
name: --- - 16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C    19.1091   -9.8451
            2   C1y C    17.9269  -10.5409
            3   C1z C    19.1153   -8.4721
            4   C1x C    21.4858   -9.8575
            5   C1y C    16.7386   -9.8575
            6   C1x C    17.9022  -11.8956
            7   C1x C    17.9146   -7.7948
            8   C1y C    20.3099   -7.7888
            9   C1a C    19.0228   -7.0129
            10  C1z C    21.4918   -8.4843
            11  C8y C    15.5686  -10.5471
            12  C1x C    16.7262   -8.4906
            13  C1x C    16.7509  -12.5790
            14  O1a O    20.3099   -6.5163
            15  C8y C    15.5686  -11.9017
            16  C8x C    14.3926   -9.8759
            17  C8x C    14.3926  -12.5852
            18  C8x C    13.2350  -10.5471
            19  C8y C    13.2350  -11.9017
            20  O2a O    12.0714  -12.5667
            21  O1a O    22.6983   -7.7982
            22  C1a C    10.8734  -11.8680
            23  C1b C    22.7073   -9.1861
            24  C1b C    23.8925   -8.5021
            25  C1a C    25.0962   -9.1973
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   10  21 1 #Up
            25   20  22 1
            26   10  23 1 #Down
            27   23  24 1
            28   24  25 1


entry: C14935
name: --- - m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid
formula: C19H20O4
kcf:
ATOM        23
            1   C8x C    12.2500  -16.5900
            2   C8y C    12.2500  -17.9900
            3   C8x C    13.4624  -18.6900
            4   C8x C    14.6749  -17.9900
            5   C8y C    14.6749  -16.5900
            6   C8x C    13.4624  -15.8900
            7   O1a O    11.0376  -18.6900
            8   C1c C    15.9060  -15.8790
            9   C1c C    17.1112  -16.5747
            10  C8y C    18.2935  -15.8919
            11  C8x C    19.4875  -16.5812
            12  C8y C    20.6999  -15.8812
            13  C8x C    20.6999  -14.4812
            14  C8x C    19.5060  -13.7919
            15  C8x C    18.2935  -14.4919
            16  C1b C    17.1116  -17.9896
            17  C1a C    18.3005  -18.6759
            18  C5a C    15.9057  -14.4901
            19  C1a C    14.6814  -13.7834
            20  O5a O    17.1062  -13.7966
            21  C6a C    21.9312  -16.5922
            22  O6a O    23.1286  -15.9007
            23  O6a O    21.9312  -17.9898
BOND        24
            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    9  16 1
            18   16  17 1
            19    8  18 1
            20   18  19 1
            21   18  20 2
            22   12  21 1
            23   21  22 1
            24   21  23 2


entry: C14936
name: --- - 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile
formula: C16H12ClNO
kcf:
ATOM        19
            1   C8y C    16.5499  -23.7666
            2   C8x C    16.5499  -25.1695
            3   C8x C    17.7647  -25.8709
            4   C8x C    18.9797  -25.1695
            5   C8y C    18.9797  -23.7666
            6   C8x C    17.7647  -23.0652
            7   C2b C    20.2132  -23.0542
            8   C2c C    21.4209  -23.7513
            9   C8y C    22.6055  -23.0671
            10  C8x C    23.8020  -23.7578
            11  C8x C    25.0168  -23.0564
            12  C8y C    25.0168  -21.6536
            13  C8x C    23.8205  -20.9629
            14  C8x C    22.6055  -21.6643
            15  O2a O    26.2428  -20.9456
            16  C1a C    27.4542  -21.6449
            17  C3b C    21.4213  -25.1691
            18  N3a N    21.3896  -26.5723
            19  X   Cl   15.3302  -23.0622
BOND        20
            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   12  15 1
            17   15  16 1
            18    8  17 1
            19   17  18 3
            20    1  19 1


entry: C14937
name: --- - 6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one
formula: C23H39NO3
kcf:
ATOM        27
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1y C    21.2400  -19.4919
            10  C1z C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C1x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C1y C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  O1a O    20.1269  -20.3314
            22  C1a C    23.4543  -14.2518
            23  O5a O    23.3486  -13.0357
            24  N1c N    21.2400  -20.8919
            25  C1a C    20.0196  -21.5968
            26  C1a C    22.4163  -21.5705
            27  O1a O    16.7254  -19.5600
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24   10  21 1 #Down
            25    7  22 1 #Up
            26   18  23 2
            27    9  24 1 #Up
            28   24  25 1
            29   24  26 1
            30   19  27 1 #Up


entry: C14938
name: --- - N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine
formula: C14H15ClN2
kcf:
ATOM        17
            1   C8x C    14.9100  -21.3500
            2   C8x C    14.9100  -22.7500
            3   C8x C    16.1224  -23.4500
            4   C8x C    17.3349  -22.7500
            5   C8y C    17.3349  -21.3500
            6   N5x N    16.1224  -20.6500
            7   N1c N    18.5660  -20.6390
            8   C1b C    19.7712  -21.3347
            9   C8y C    20.9535  -20.6519
            10  C8x C    22.1475  -21.3412
            11  C8x C    23.3599  -20.6412
            12  C8y C    23.3599  -19.2412
            13  C8x C    22.1660  -18.5519
            14  C8x C    20.9535  -19.2519
            15  X   Cl   24.5834  -18.5346
            16  C1b C    18.5657  -19.2501
            17  C1a C    17.3414  -18.5434
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 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    7  16 1
            18   16  17 1


entry: C14939
formula: C22H32O4
name:
--- 
- 11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione
- 6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone

kcf:
ATOM        26
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1y C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1y C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1z C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5x O    16.7254  -19.5600
            23  O5a O    23.3486  -13.0357
            24  O1a O    20.0053  -14.9667
            25  O1a O    25.9312  -14.6484
            26  C1a C    21.2511  -20.8594
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27    6  24 1 #Up
            28   14  25 1 #Down
            29    9  26 1 #Down


entry: C14940
name: --- - 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one
formula: C19H20O7
kcf:
ATOM        26
            1   C8y C    20.0900  -16.1700
            2   C8y C    20.0900  -17.5700
            3   C5x C    21.3024  -18.2700
            4   C1x C    22.5149  -17.5700
            5   C1y C    22.5149  -16.1700
            6   O2x O    21.3024  -15.4700
            7   C8y C    18.8776  -15.4700
            8   C8y C    17.6651  -16.1700
            9   C8y C    17.6651  -17.5700
            10  C8y C    18.8776  -18.2700
            11  C8y C    23.7460  -15.4590
            12  C8x C    24.9512  -16.1547
            13  C8x C    26.1635  -15.4546
            14  C8y C    26.1635  -14.0546
            15  C8x C    24.9583  -13.3589
            16  C8x C    23.7459  -14.0590
            17  O1a O    27.3814  -13.3512
            18  O5x O    21.3024  -19.6698
            19  O2a O    18.8776  -14.0702
            20  O2a O    16.4340  -15.4590
            21  O2a O    16.4340  -18.2810
            22  O2a O    18.8776  -19.6698
            23  C1a C    20.1068  -13.3604
            24  C1a C    15.2288  -17.5853
            25  C1a C    17.6820  -20.3602
            26  C1a C    16.4343  -14.0701
BOND        28
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    7  19 1
            22    8  20 1
            23    9  21 1
            24   10  22 1
            25   19  23 1
            26   21  24 1
            27   22  25 1
            28   20  26 1


entry: C14942
name: --- - 2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one
formula: C22H24O9
kcf:
ATOM        31
            1   C8y C    20.3428  -16.1534
            2   C8y C    20.3428  -17.5516
            3   C8y C    21.5536  -18.2507
            4   C8x C    22.7647  -17.5516
            5   C8y C    22.7647  -16.1534
            6   O2x O    21.5536  -15.4543
            7   C8y C    19.1319  -15.4543
            8   C8y C    17.9208  -16.1534
            9   C8y C    17.9208  -17.5516
            10  C8y C    19.1319  -18.2507
            11  C8y C    23.9942  -15.4433
            12  C8x C    25.1978  -16.1381
            13  C8y C    26.4086  -15.4389
            14  C8y C    26.4086  -14.0406
            15  C8x C    25.2050  -13.3458
            16  C8y C    23.9941  -14.0450
            17  O2a O    27.6250  -13.3381
            18  O5x O    21.5536  -19.6488
            19  O2a O    19.1319  -14.0562
            20  O2a O    16.6913  -15.4433
            21  O2a O    16.6913  -18.2618
            22  O2a O    19.1319  -19.6488
            23  C1a C    20.3596  -13.3473
            24  C1a C    15.4876  -17.5669
            25  C1a C    17.9378  -20.3384
            26  C1a C    16.6916  -14.0561
            27  O2a O    27.6098  -16.1326
            28  O2a O    22.7960  -13.3536
            29  C1a C    22.7958  -11.9693
            30  C1a C    28.8600  -14.0505
            31  C1a C    27.6089  -17.5668
BOND        33
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    7  19 1
            22    8  20 1
            23    9  21 1
            24   10  22 1
            25   19  23 1
            26   21  24 1
            27   22  25 1
            28   20  26 1
            29   13  27 1
            30   16  28 1
            31   28  29 1
            32   17  30 1
            33   27  31 1


entry: C14943
name: --- - 2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
formula: C21H22O8
kcf:
ATOM        29
            1   C8y C    20.9169  -16.1646
            2   C8y C    20.9169  -17.5638
            3   C8y C    22.1286  -18.2634
            4   C8x C    23.3405  -17.5638
            5   C8y C    23.3405  -16.1646
            6   O2x O    22.1286  -15.4650
            7   C8y C    19.7052  -15.4650
            8   C8y C    18.4933  -16.1646
            9   C8y C    18.4933  -17.5638
            10  C8y C    19.7052  -18.2634
            11  C8y C    24.5709  -15.4540
            12  C8x C    25.7753  -16.1493
            13  C8y C    26.9870  -15.4496
            14  C8x C    26.9870  -14.0504
            15  C8x C    25.7825  -13.3551
            16  C8y C    24.5708  -14.0548
            17  O5x O    22.1286  -19.6625
            18  O2a O    19.7052  -14.0660
            19  O2a O    17.2629  -15.4540
            20  O2a O    17.2629  -18.2745
            21  O2a O    19.7052  -19.6625
            22  C1a C    20.9338  -13.3566
            23  C1a C    16.0584  -17.5791
            24  C1a C    18.5103  -20.3525
            25  C1a C    17.2632  -14.0659
            26  O2a O    28.1890  -16.1438
            27  O2a O    23.3718  -13.3629
            28  C1a C    23.3716  -11.9776
            29  C1a C    28.1881  -17.5790
BOND        31
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  17 2
            20    7  18 1
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   18  22 1
            25   20  23 1
            26   21  24 1
            27   19  25 1
            28   13  26 1
            29   16  27 1
            30   27  28 1
            31   26  29 1


entry: C14944
name: --- - 2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
formula: C21H22O8
kcf:
ATOM        29
            1   C8y C    20.9188  -16.5160
            2   C8y C    20.9188  -17.9154
            3   C8y C    22.1306  -18.6150
            4   C8x C    23.3426  -17.9154
            5   C8y C    23.3426  -16.5160
            6   O2x O    22.1306  -15.8164
            7   C8y C    19.7070  -15.8164
            8   C8y C    18.4949  -16.5160
            9   C8y C    18.4949  -17.9154
            10  C8y C    19.7070  -18.6150
            11  C8y C    24.5731  -15.8054
            12  C8x C    25.7776  -16.5007
            13  C8y C    26.9894  -15.8010
            14  C8x C    26.9894  -14.4017
            15  C8y C    25.7848  -13.7063
            16  C8x C    24.5730  -14.4061
            17  O5x O    22.1306  -20.0143
            18  O2a O    19.7070  -14.4173
            19  O2a O    17.2644  -15.8054
            20  O2a O    17.2644  -18.6261
            21  O2a O    19.7070  -20.0143
            22  C1a C    20.9357  -13.7078
            23  C1a C    16.0598  -17.9307
            24  C1a C    18.5119  -20.7043
            25  C1a C    17.2647  -14.4172
            26  O2a O    28.1915  -16.4952
            27  C1a C    28.1906  -17.9306
            28  O2a O    25.7845  -12.3213
            29  C1a C    26.9802  -11.6304
BOND        31
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  17 2
            20    7  18 1
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   18  22 1
            25   20  23 1
            26   21  24 1
            27   19  25 1
            28   13  26 1
            29   26  27 1
            30   15  28 1
            31   28  29 1


entry: C14945
name: --- - 3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol
formula: C20H30O3
kcf:
ATOM        23
            1   C1y C    31.0818  -20.5830
            2   C1y C    29.9031  -21.2599
            3   C1z C    31.0875  -19.2296
            4   C1x C    33.4911  -20.6123
            5   C1y C    28.7305  -20.5655
            6   C1x C    29.9031  -22.6192
            7   C1x C    29.9266  -18.5411
            8   C1y C    32.2718  -18.5644
            9   C1a C    31.0818  -17.8701
            10  C1z C    33.4388  -19.2585
            11  C2y C    27.5462  -21.2483
            12  C1x C    28.6721  -19.2118
            13  C1x C    28.7188  -23.2901
            14  O1a O    32.2661  -17.1992
            15  C2y C    27.6104  -22.6075
            16  C1x C    26.3677  -20.5655
            17  C1x C    26.3677  -23.2843
            18  C2x C    25.1949  -21.2483
            19  C2y C    25.1888  -22.6075
            20  O2a O    24.0047  -23.2843
            21  O1a O    34.1795  -18.0108
            22  C1a C    22.7830  -22.5311
            23  C1a C    34.7880  -19.6201
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 2
            24   10  21 1 #Up
            25   20  22 1
            26   10  23 1 #Down


entry: C14946
name: --- - 1-Dehydro-15alpha-hydroxytestololactone
formula: C19H24O4
kcf:
ATOM        23
            1   C1y C    21.5206  -16.1905
            2   C1z C    20.2949  -16.8966
            3   C1y C    22.7227  -16.8966
            4   C1x C    21.5206  -14.7899
            5   C2y C    20.2949  -18.3147
            6   C2x C    19.0811  -16.1905
            7   C1a C    20.2949  -15.5777
            8   C1y C    23.9307  -16.2137
            9   C1x C    22.7227  -18.3147
            10  C1x C    22.7227  -14.1246
            11  C1x C    21.5206  -19.0150
            12  C2x C    19.0811  -19.0150
            13  C2x C    17.8731  -16.8966
            14  C1z C    23.9307  -14.8424
            15  C1y C    25.1447  -16.9200
            16  C5x C    17.8731  -18.3147
            17  O7x O    25.1330  -14.1421
            18  C1a C    23.9307  -13.4010
            19  C1x C    26.3527  -16.2430
            20  O5x O    16.6826  -19.0209
            21  C7x C    26.3527  -14.8424
            22  O7x O    27.5606  -14.1421
            23  O1a O    25.1334  -18.3400
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   21  22 2
            22    9  11 1
            23   10  14 1
            24   13  16 1
            25   19  21 1
            26   15  23 1 #Down


entry: C14947
name: --- - 17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate
formula: C25H34O4
kcf:
ATOM        29
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.9021  -16.5898
            5   C1y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C1z C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C1x C    26.8498  -15.2331
            11  C8y C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1x C    22.1189  -19.2739
            14  O7a O    25.6744  -13.1690
            15  C8y C    20.9378  -18.5897
            16  C8x C    19.7624  -16.5430
            17  C8x C    19.7624  -19.2680
            18  C8x C    18.5170  -17.2273
            19  C8y C    18.5811  -18.5897
            20  O7a O    17.3940  -19.2680
            21  C7a C    26.8995  -12.4549
            22  C1a C    28.1022  -13.1429
            23  O7a O    26.8937  -11.0601
            24  C1b C    27.0801  -14.5373
            25  C1b C    27.7924  -15.7710
            26  C1a C    29.1898  -15.7709
            27  C7a C    16.1515  -18.5432
            28  C1a C    14.9471  -19.2315
            29  O7a O    16.1578  -17.1501
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   14  21 1
            25   21  22 1
            26   21  23 2
            27    8  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   20  27 1
            31   27  28 1
            32   27  29 2


entry: C14948
name: --- - 2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
formula: C21H22O7
kcf:
ATOM        28
            1   C8y C    20.9169  -16.1646
            2   C8y C    20.9169  -17.5638
            3   C8y C    22.1286  -18.2634
            4   C8x C    23.3405  -17.5638
            5   C8y C    23.3405  -16.1646
            6   O2x O    22.1286  -15.4650
            7   C8y C    19.7052  -15.4650
            8   C8y C    18.4933  -16.1646
            9   C8y C    18.4933  -17.5638
            10  C8y C    19.7052  -18.2634
            11  C8y C    24.5709  -15.4540
            12  C8x C    25.7753  -16.1493
            13  C8x C    26.9870  -15.4496
            14  C8y C    26.9870  -14.0504
            15  C8x C    25.7825  -13.3551
            16  C8x C    24.5708  -14.0548
            17  O5x O    22.1286  -19.6625
            18  O2a O    19.7052  -14.0660
            19  O2a O    17.2629  -15.4540
            20  O2a O    17.2629  -18.2745
            21  O2a O    19.7052  -19.6625
            22  C1a C    20.9338  -13.3566
            23  C1a C    16.0584  -17.5791
            24  C1a C    18.5103  -20.3525
            25  C1a C    17.2632  -14.0659
            26  O2a O    28.2151  -13.3407
            27  C1b C    29.4365  -14.0451
            28  C1a C    30.6622  -13.3361
BOND        30
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  17 2
            20    7  18 1
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   18  22 1
            25   20  23 1
            26   21  24 1
            27   19  25 1
            28   14  26 1
            29   26  27 1
            30   27  28 1


entry: C14949
name: --- - 3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one
formula: C20H11Cl2NO2
kcf:
ATOM        25
            1   C8x C    18.4486  -17.4853
            2   C8x C    18.4486  -18.8835
            3   C8x C    19.6594  -19.5826
            4   C8y C    20.8704  -18.8835
            5   C8y C    20.8704  -17.4853
            6   C8x C    19.6594  -16.7861
            7   C8y C    22.0813  -19.5826
            8   O7x O    23.2921  -18.8835
            9   C8y C    23.2921  -17.4853
            10  C8y C    22.0813  -16.7861
            11  C8x C    24.5032  -16.7861
            12  C8y C    24.5032  -15.3879
            13  C8x C    23.2921  -14.6888
            14  C8x C    22.0813  -15.3879
            15  O7x O    22.0813  -20.9808
            16  N2b N    25.7080  -14.6924
            17  C2b C    26.9101  -15.3866
            18  C8y C    28.0942  -14.7030
            19  C8y C    29.2870  -15.3920
            20  C8x C    30.4996  -14.6922
            21  C8x C    30.4998  -13.2922
            22  C8x C    29.3070  -12.6032
            23  C8y C    28.0944  -13.3030
            24  X   Cl   26.8626  -12.5914
            25  X   Cl   29.2870  -16.7997
BOND        28
            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 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1
            28   19  25 1


entry: C14950
name: --- - 3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one
formula: C20H11Cl2NO2
kcf:
ATOM        25
            1   C8x C    16.1149  -16.8992
            2   C8x C    16.1149  -18.3009
            3   C8x C    17.3287  -19.0018
            4   C8y C    18.5428  -18.3009
            5   C8y C    18.5428  -16.8992
            6   C8x C    17.3287  -16.1982
            7   C8y C    19.7567  -19.0018
            8   O7x O    20.9706  -18.3009
            9   C8y C    20.9706  -16.8992
            10  C8y C    19.7567  -16.1982
            11  C8x C    22.1847  -16.1982
            12  C8y C    22.1847  -14.7965
            13  C8x C    20.9706  -14.0957
            14  C8x C    19.7567  -14.7965
            15  O7x O    19.7567  -20.4035
            16  N2b N    23.3925  -14.0993
            17  C2b C    24.5976  -14.7952
            18  C8y C    25.7847  -14.1099
            19  C8x C    26.9805  -14.8006
            20  C8x C    28.1962  -14.0991
            21  C8y C    28.1964  -12.6956
            22  C8x C    27.0006  -12.0048
            23  C8y C    25.7849  -12.7064
            24  X   Cl   24.5691  -12.0040
            25  X   Cl   29.4303  -11.9838
BOND        28
            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 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1
            28   21  25 1


entry: C14951
name: --- - 3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one
formula: C20H12ClNO2
kcf:
ATOM        24
            1   C8x C    15.4884  -16.9029
            2   C8x C    15.4884  -18.3049
            3   C8x C    16.7025  -19.0060
            4   C8y C    17.9169  -18.3049
            5   C8y C    17.9169  -16.9029
            6   C8x C    16.7025  -16.2018
            7   C8y C    19.1310  -19.0060
            8   O7x O    20.3452  -18.3049
            9   C8y C    20.3452  -16.9029
            10  C8y C    19.1310  -16.2018
            11  C8x C    21.5596  -16.2018
            12  C8y C    21.5596  -14.7997
            13  C8x C    20.3452  -14.0988
            14  C8x C    19.1310  -14.7997
            15  O7x O    19.1310  -20.4080
            16  N2b N    22.7676  -14.1024
            17  C2b C    23.9730  -14.7984
            18  C8y C    25.1604  -14.1130
            19  C8x C    26.3564  -14.8038
            20  C8x C    27.5724  -14.1022
            21  C8x C    27.5726  -12.6984
            22  C8x C    26.3765  -12.0074
            23  C8y C    25.1606  -12.7092
            24  X   Cl   23.9445  -12.0066
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 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1


entry: C14952
name: --- - 3-Amino-6H-dibenzo[b,d]pyran-6-one
formula: C13H9NO2
kcf:
ATOM        16
            1   C8x C    15.4884  -16.9029
            2   C8x C    15.4884  -18.3049
            3   C8x C    16.7025  -19.0060
            4   C8y C    17.9169  -18.3049
            5   C8y C    17.9169  -16.9029
            6   C8x C    16.7025  -16.2018
            7   C8y C    19.1310  -19.0060
            8   O7x O    20.3452  -18.3049
            9   C8y C    20.3452  -16.9029
            10  C8y C    19.1310  -16.2018
            11  C8x C    21.5596  -16.2018
            12  C8y C    21.5596  -14.7997
            13  C8x C    20.3452  -14.0988
            14  C8x C    19.1310  -14.7997
            15  O7x O    19.1310  -20.4080
            16  N1a N    22.7676  -14.1024
BOND        18
            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 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1


entry: C14953
name: --- - 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one
formula: C22H24O9
kcf:
ATOM        31
            1   C8y C    20.3427  -16.1533
            2   C8y C    20.3427  -17.5515
            3   C8y C    21.5535  -18.2506
            4   C8x C    22.7646  -17.5515
            5   C8y C    22.7646  -16.1533
            6   O2x O    21.5535  -15.4542
            7   C8y C    19.1318  -15.4542
            8   C8y C    17.9207  -16.1533
            9   C8y C    17.9207  -17.5515
            10  C8y C    19.1318  -18.2506
            11  C8y C    23.9941  -15.4432
            12  C8x C    25.1977  -16.1380
            13  C8y C    26.4084  -15.4388
            14  C8y C    26.4084  -14.0405
            15  C8y C    25.2049  -13.3457
            16  C8x C    23.9940  -14.0449
            17  O2a O    27.6248  -13.3380
            18  O5x O    21.5535  -19.6487
            19  O2a O    19.1318  -14.0561
            20  O2a O    16.6912  -15.4432
            21  O2a O    16.6912  -18.2617
            22  O2a O    19.1318  -19.6487
            23  C1a C    20.3595  -13.3472
            24  C1a C    15.4875  -17.5668
            25  C1a C    17.9377  -20.3383
            26  C1a C    16.6915  -14.0560
            27  O2a O    27.6096  -16.1325
            28  C1a C    28.8598  -14.0504
            29  C1a C    27.6087  -17.5667
            30  O2a O    25.2047  -11.9700
            31  C1a C    26.4135  -11.2719
BOND        33
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    7  19 1
            22    8  20 1
            23    9  21 1
            24   10  22 1
            25   19  23 1
            26   21  24 1
            27   22  25 1
            28   20  26 1
            29   13  27 1
            30   17  28 1
            31   27  29 1
            32   15  30 1
            33   30  31 1


entry: C14954
name: --- - 17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C    24.4575  -16.6328
            2   C1y C    23.2917  -15.9648
            3   C1y C    25.6297  -15.9526
            4   C2x C    24.4391  -18.0295
            5   C1z C    22.1318  -16.6450
            6   C1x C    23.2795  -14.6105
            7   C1z C    25.6356  -14.5984
            8   C1x C    27.9737  -15.9586
            9   C2x C    23.2977  -18.6489
            10  C2y C    22.1318  -17.9809
            11  C1x C    20.9901  -15.9891
            12  C1a C    22.1136  -15.0173
            13  C1x C    24.4515  -13.9304
            14  C1z C    26.8077  -13.9244
            15  C1a C    25.6355  -12.9863
            16  C1x C    27.9737  -14.6105
            17  C2x C    20.9718  -18.6550
            18  C1x C    19.8303  -16.6450
            19  C1y C    19.8303  -17.9809
            20  O7a O    18.5952  -18.6859
            21  O1a O    26.8147  -12.5300
            22  C1a C    28.1600  -13.5620
            23  C7a C    17.4066  -17.9917
            24  C1a C    16.2091  -18.6752
            25  O7a O    17.4136  -16.5901
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   14  22 1 #Down
            26   20  23 1
            27   23  24 1
            28   23  25 2


entry: C14955
name: --- - 17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate
formula: C22H28O3S
kcf:
ATOM        26
            1   C1y C    25.1052  -17.6251
            2   C1y C    23.9279  -18.3012
            3   C1z C    25.1110  -16.2730
            4   C1x C    27.5119  -17.6542
            5   C1y C    22.7564  -17.6075
            6   C1x C    23.9279  -19.6590
            7   C1x C    23.9512  -15.5852
            8   C1y C    26.2940  -15.6086
            9   C1a C    25.1052  -14.9150
            10  C1x C    27.4598  -16.3020
            11  C8y C    21.5734  -18.2895
            12  C1x C    22.7681  -16.2554
            13  C1x C    22.7447  -20.3293
            14  S2a S    26.2883  -14.2448
            15  C8y C    21.5676  -19.6474
            16  C8x C    20.3961  -17.6075
            17  C8x C    20.3961  -20.3234
            18  C8x C    19.1549  -18.2895
            19  C8y C    19.1488  -19.6474
            20  O7a O    18.0357  -20.3234
            21  C5a C    27.5092  -13.5331
            22  C1a C    28.7080  -14.2187
            23  O5a O    27.5034  -12.1430
            24  C7a C    16.7973  -19.6010
            25  C1a C    15.5970  -20.2870
            26  O7a O    16.8036  -18.2126
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   14  21 1
            25   21  22 1
            26   21  23 2
            27   20  24 1
            28   24  25 1
            29   24  26 2


entry: C14956
name: --- - 3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one - 2alpha-Methylandrosterone
formula: C20H32O2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O5x O    25.0647  -12.5300
            21  O1a O    16.8452  -18.6859
            22  C1a C    16.8626  -15.9345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 2
            24   19  21 1 #Down
            25   18  22 1 #Down


entry: C14957
name: --- - 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one
formula: C21H29ClO3
kcf:
ATOM        25
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.9021  -16.5898
            5   C2y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C5x C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C1x C    26.8498  -15.2331
            11  C2y C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1y C    22.1189  -19.2739
            14  O5x O    25.6744  -13.1690
            15  C1z C    20.9378  -18.5897
            16  C1x C    19.7624  -16.5430
            17  C1x C    19.7624  -19.2680
            18  C1x C    18.5170  -17.2273
            19  C1y C    18.5811  -18.5897
            20  O7a O    17.3940  -19.2680
            21  C7a C    16.1515  -18.5432
            22  C1a C    14.9471  -19.2315
            23  O7a O    16.1578  -17.1501
            24  X   Cl   22.1123  -20.6500
            25  C1a C    20.9378  -19.9897
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1 #Up
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   13  24 1 #Up
            28   15  25 1 #Up


entry: C14958
name: --- - 17a-Aza-D-homoandrost-5-en-3beta-ol
formula: C19H31NO
kcf:
ATOM        21
            1   C1y C    23.3119  -17.0055
            2   C1y C    22.1151  -16.3197
            3   C1y C    24.5153  -16.3072
            4   C1x C    23.2930  -18.4394
            5   C1z C    20.9243  -17.0181
            6   C1x C    22.1026  -14.9294
            7   C1z C    24.5214  -14.9170
            8   C1x C    26.9217  -16.3134
            9   C2x C    22.1212  -19.0753
            10  C2y C    20.9243  -18.3895
            11  C1x C    19.7522  -16.3447
            12  C1a C    20.9056  -15.3470
            13  C1x C    23.3058  -14.2312
            14  N1x N    25.7247  -14.2250
            15  C1a C    24.5213  -13.2620
            16  C1x C    26.9217  -14.9294
            17  C1x C    19.7334  -19.0816
            18  C1x C    18.5616  -17.0181
            19  C1y C    18.5616  -18.3895
            20  C1x C    25.6969  -17.0208
            21  O1a O    17.2936  -19.1133
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 1
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 2
            20   14  16 1
            21   18  19 1
            22    8  20 1
            23   20   3 1
            24   19  21 1 #Up


entry: C14959
name: --- - Estra-1,3,5(10),16-tetraen-3-ol benzoate
formula: C25H26O2
kcf:
ATOM        27
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.9021  -16.5898
            5   C1y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C2x C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C2x C    26.8498  -15.2331
            11  C8y C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1x C    22.1189  -19.2739
            14  C8y C    20.9378  -18.5897
            15  C8x C    19.7624  -16.5430
            16  C8x C    19.7624  -19.2680
            17  C8x C    18.5170  -17.2273
            18  C8y C    18.5811  -18.5897
            19  O7a O    17.3940  -19.2680
            20  C7a C    16.1515  -18.5432
            21  C8y C    14.9471  -19.2315
            22  O7a O    16.1578  -17.1501
            23  C8x C    13.7703  -18.5452
            24  C8x C    12.5548  -19.2399
            25  C8x C    12.5487  -20.6399
            26  C8x C    13.7254  -21.3262
            27  C8x C    15.0109  -20.6315
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7  12 1
            20    8  10 2
            21   13  14 1
            22   17  18 1
            23   19  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   21  27 1


entry: C14960
name: --- - 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol
formula: C19H32O2S2
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1z C    20.3818  -17.9809
            11  C1y C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  S1a S    20.3756  -19.2987
            21  O1a O    16.8452  -18.6859
            22  O1a O    25.0647  -12.5300
            23  S1a S    19.2448  -14.5600
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   10  20 1 #Down
            24   19  21 1 #Down
            25   14  22 1 #Up
            26   11  23 1 #Down


entry: C14961
name: --- - 3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one
formula: C20H32O3
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1y C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O5x O    25.0647  -12.5300
            21  O1a O    16.8452  -18.6859
            22  C1b C    27.4500  -13.9090
            23  O1a O    28.6612  -14.6146
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 2
            24   19  21 1 #Up
            25   16  22 1 #Up
            26   22  23 1


entry: C14962
name: --- - 17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C1y C    20.1328  -18.8626
            11  C2x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1z C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C1x C    19.0315  -19.5036
            17  C2x C    17.9476  -17.5923
            18  C1b C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  O5x O    16.7254  -19.5600
            22  C1a C    23.4543  -14.2518
            23  O1a O    25.9312  -14.6484
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   14  18 1 #Down
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24   19  21 2
            25    7  22 1 #Up
            26   14  23 1 #Up


entry: C14963
name: --- - 2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
formula: C21H20O8
kcf:
ATOM        29
            1   C8y C    20.3427  -16.1533
            2   C8y C    20.3427  -17.5515
            3   C8y C    21.5535  -18.2506
            4   C8x C    22.7646  -17.5515
            5   C8y C    22.7646  -16.1533
            6   O2x O    21.5535  -15.4542
            7   C8y C    19.1318  -15.4542
            8   C8y C    17.9207  -16.1533
            9   C8y C    17.9207  -17.5515
            10  C8y C    19.1318  -18.2506
            11  C8y C    23.9941  -15.4432
            12  C8x C    25.1977  -16.1380
            13  C8x C    26.4084  -15.4388
            14  C8y C    26.4084  -14.0405
            15  C8x C    25.2049  -13.3457
            16  C8x C    23.9940  -14.0449
            17  O7a O    27.6248  -13.3380
            18  O5x O    21.5535  -19.6487
            19  O2a O    19.1318  -14.0561
            20  O2a O    16.6912  -15.4432
            21  O2a O    16.6912  -18.2617
            22  O2a O    19.1318  -19.6487
            23  C1a C    20.3595  -13.3472
            24  C1a C    15.4875  -17.5668
            25  C1a C    17.9377  -20.3383
            26  C1a C    16.6915  -14.0560
            27  C7a C    28.8598  -14.0504
            28  C1a C    30.0487  -13.3636
            29  O7a O    28.8606  -15.4698
BOND        31
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    7  19 1
            22    8  20 1
            23    9  21 1
            24   10  22 1
            25   19  23 1
            26   21  24 1
            27   22  25 1
            28   20  26 1
            29   17  27 1
            30   27  28 1
            31   27  29 2


entry: C14964
name: --- - 11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1y C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1y C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.0521
            19  C5x C    17.9476  -18.8626
            20  C1a C    25.6687  -12.4345
            21  C1a C    23.4543  -14.2518
            22  O5x O    16.7254  -19.5600
            23  O5a O    23.3486  -12.3357
            24  O1a O    20.0053  -14.9667
            25  C1a C    22.3354  -13.6167
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27    6  24 1 #Down
            28   13  25 1 #Down


entry: C14965
name: --- - N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide
formula: C14H11NO4S
kcf:
ATOM        20
            1   C8x C    12.9500  -13.7900
            2   C8x C    12.9500  -15.1900
            3   C8x C    14.1400  -15.8900
            4   C8y C    15.3300  -15.1900
            5   C8y C    15.3300  -13.7900
            6   C8x C    14.1400  -13.0900
            7   C8y C    16.5200  -15.8900
            8   O7x O    17.7800  -15.1900
            9   C8y C    17.7800  -13.7900
            10  C8y C    16.5200  -13.0900
            11  C8x C    18.9700  -13.0900
            12  C8y C    18.9700  -11.6900
            13  C8x C    17.7800  -10.9900
            14  C8x C    16.5200  -11.6900
            15  O7x O    16.5200  -17.2900
            16  N1b N    20.1853  -10.9949
            17  S4a S    21.3737  -11.6877
            18  C1a C    22.5862  -12.3877
            19  O3c O    20.6737  -12.9002
            20  O3c O    22.0737  -10.4753
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 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   17  20 2


entry: C14966
name: --- - 17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol
formula: C23H39NO3
kcf:
ATOM        27
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -13.1963
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O1a O    16.8452  -18.6859
            21  N1c N    25.0647  -12.5300
            22  C1b C    26.2771  -11.8381
            23  C1b C    27.4622  -12.5304
            24  C1b C    23.8523  -11.8219
            25  C1b C    22.6464  -12.5102
            26  O1a O    28.6615  -11.8460
            27  O1a O    21.4711  -11.8239
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   21  24 1
            28   24  25 1
            29   23  26 1
            30   25  27 1


entry: C14967
name: --- - 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene
formula: C14H9BrCl2
kcf:
ATOM        17
            1   C8x C    19.1441  -16.5507
            2   C8y C    19.1441  -17.9478
            3   C8x C    20.3540  -18.6464
            4   C8x C    21.5641  -17.9478
            5   C8y C    21.5641  -16.5507
            6   C8x C    20.3540  -15.8521
            7   C2c C    22.7927  -15.8411
            8   C8y C    23.9955  -16.5354
            9   C2b C    22.7924  -14.4550
            10  C8y C    23.9959  -17.9474
            11  C8x C    25.2061  -18.6457
            12  C8x C    26.4160  -17.9467
            13  C8x C    26.4155  -16.5346
            14  C8x C    25.2053  -15.8364
            15  X   Cl   17.9341  -18.6464
            16  X   Cl   22.7705  -18.6549
            17  X   Br   24.0028  -13.7557
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     7   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    2  15 1
            17   10  16 1
            18    9  17 1


entry: C14968
name: --- - 3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one
formula: C26H34O
kcf:
ATOM        27
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C2y C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5a O    23.3486  -13.0357
            23  C2y C    16.7254  -19.5600
            24  C2x C    15.4421  -18.9810
            25  C2x C    14.4950  -20.0225
            26  C2x C    15.1928  -21.2452
            27  C2x C    16.5713  -20.9593
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   18  22 2
            26   19  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   23  27 1


entry: C14969
formula: C17H16O6
name:
--- 
- 2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one
- 4',6-Dihydroxy-5,7-dimethoxyflavanone

kcf:
ATOM        23
            1   C8y C    20.9123  -15.4558
            2   C8y C    20.9123  -16.8545
            3   C5x C    22.1236  -17.5539
            4   C1x C    23.3351  -16.8545
            5   C1y C    23.3351  -15.4558
            6   O2x O    22.1236  -14.7564
            7   C8x C    19.7010  -14.7564
            8   C8y C    18.4895  -15.4558
            9   C8y C    18.4895  -16.8545
            10  C8y C    19.7010  -17.5539
            11  C8y C    24.5651  -14.7454
            12  C8x C    25.7692  -15.4405
            13  C8x C    26.9804  -14.7410
            14  C8y C    26.9804  -13.3422
            15  C8x C    25.7763  -12.6471
            16  C8x C    24.5650  -13.3466
            17  O1a O    28.1973  -12.6394
            18  O5x O    22.1236  -18.9525
            19  O2a O    17.2595  -14.7454
            20  O1a O    17.2595  -17.5649
            21  O2a O    19.7010  -18.9525
            22  C1a C    18.5064  -19.6423
            23  C1a C    17.2598  -13.3577
BOND        25
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   21  22 1
            25   19  23 1


entry: C14970
name: --- - 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol
formula: C20H34O3
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O1a O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1b C    16.8626  -15.9345
            23  O1a O    15.6417  -16.6318
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   18  22 1 #Down
            26   22  23 1


entry: C14971
name: --- - N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide
formula: C15H8F3NO3
kcf:
ATOM        22
            1   C8x C    17.3132  -16.1248
            2   C8x C    17.3132  -17.5273
            3   C8x C    18.5054  -18.2285
            4   C8y C    19.6975  -17.5273
            5   C8y C    19.6975  -16.1248
            6   C8x C    18.5054  -15.4235
            7   C8y C    20.8897  -18.2285
            8   O7x O    22.1519  -17.5273
            9   C8y C    22.1519  -16.1248
            10  C8y C    20.8897  -15.4235
            11  C8x C    23.3441  -15.4235
            12  C8y C    23.3441  -14.0210
            13  C8x C    22.1519  -13.3197
            14  C8x C    20.8897  -14.0210
            15  O7x O    20.8897  -19.6310
            16  N1b N    24.5615  -13.3246
            17  C5a C    25.7666  -14.0268
            18  C1d C    26.9882  -13.3281
            19  O5a O    25.7609  -15.4000
            20  X   F    28.2086  -14.0398
            21  X   F    26.9936  -11.9002
            22  X   F    28.2396  -12.6126
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 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   18  21 1
            24   18  22 1


entry: C14972
name: --- - 3-Deoxyestrone - Adopron - Estra-1,3,5(10)-trien-17-one
formula: C18H22O
kcf:
ATOM        19
            1   C1y C    30.5432  -20.2933
            2   C1y C    29.3705  -20.9668
            3   C1z C    30.5491  -18.9465
            4   C1x C    32.8709  -20.3226
            5   C1y C    28.2036  -20.2760
            6   C1x C    29.3705  -22.3196
            7   C1x C    29.3937  -18.2612
            8   C5x C    31.7278  -18.2845
            9   C1a C    30.5432  -17.5936
            10  C1x C    32.8890  -18.9753
            11  C8y C    27.0250  -20.9553
            12  C1x C    28.2154  -18.9288
            13  C1x C    28.1918  -22.9874
            14  C8y C    27.0192  -22.3080
            15  C8x C    25.8521  -20.2760
            16  C8x C    25.8521  -22.9815
            17  C8x C    24.6157  -20.9553
            18  C8x C    24.6095  -22.3080
            19  O5x O    31.6756  -16.8705
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2


entry: C14973
formula: C22H32O3S
name:
--- 
- 17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate
- S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate

kcf:
ATOM        26
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1y C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  S2a S    23.8941  -18.7571
            23  C5a C    25.1003  -18.0918
            24  C1b C    26.3058  -18.8199
            25  C1a C    27.5383  -18.1403
            26  O5a O    25.1277  -16.6600
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25    4  22 1 #Down
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   23  26 2


entry: C14974
name: --- - 3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate
formula: C22H30O4
kcf:
ATOM        26
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.9021  -16.5898
            5   C1y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C1y C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C1z C    26.8498  -15.2331
            11  C8y C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1x C    22.1189  -19.2739
            14  O7a O    25.6744  -13.1690
            15  C8y C    20.9378  -18.5897
            16  C8x C    19.7624  -16.5430
            17  C8x C    19.7624  -19.2680
            18  C8x C    18.5170  -17.2273
            19  C8y C    18.5811  -18.5897
            20  O2a O    17.3940  -19.2680
            21  O1a O    27.9931  -14.2314
            22  C1a C    28.2020  -15.5955
            23  C7a C    26.8995  -12.4549
            24  C1a C    28.1022  -13.1429
            25  O7a O    26.8937  -11.0601
            26  C1a C    16.1515  -18.5432
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   10  21 1 #Up
            25   10  22 1 #Down
            26   14  23 1
            27   23  24 1
            28   23  25 2
            29   20  26 1


entry: C14975
name: --- - D-Homo-17a-oxa-5alpha-androstan-3beta-ol
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  O2x O    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  C1x C    25.0306  -16.6477
            21  O1a O    16.8452  -18.6859
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 1
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    8  20 1
            23   20   3 1
            24   19  21 1 #Up


entry: C14976
name: --- - 3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one
formula: C22H34O3
kcf:
ATOM        25
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C5x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C1y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C2y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C1x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C2b C    24.5789  -13.7521
            19  C1y C    17.9476  -18.8626
            20  C1b C    25.6687  -13.1345
            21  C1a C    23.4530  -14.2800
            22  C1x C    24.4719  -17.6302
            23  O5x O    20.0053  -14.9667
            24  O1a O    16.7254  -19.5600
            25  O1a O    26.9026  -13.8598
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   10  16 1
            15   11  17 1
            16   14  18 2
            17   16  19 1
            18   18  20 1
            19    7  13 1
            20    9  10 1
            21   14  15 1
            22   17  19 1
            23    7  21 1 #Up
            24    8  22 1
            25   22   3 1
            26    6  23 2
            27   19  24 1 #Down
            28   20  25 1


entry: C14977
name: --- - 2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol
formula: C21H36O3
kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O1a O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1b C    16.8626  -15.9345
            23  O1a O    15.6417  -16.6318
            24  C1a C    26.4100  -13.5620
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   18  22 1 #Down
            26   22  23 1
            27   14  24 1 #Down


entry: C14978
name: --- - 17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one
formula: C21H34O3
kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1b C    16.8626  -15.9345
            23  O2a O    15.6417  -16.6318
            24  C1a C    14.4219  -15.9195
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   18  22 1 #Down
            26   22  23 1
            27   23  24 1


entry: C14979
name: --- - 3beta-Cyclopentyl-5alpha-androstan-17beta-ol
formula: C24H40O
kcf:
ATOM        25
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.7591  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O1a O    25.0647  -12.5300
            21  C1y C    16.8452  -18.6859
            22  C1x C    15.5913  -18.1201
            23  C1x C    14.6656  -19.1378
            24  C1x C    15.3475  -20.3326
            25  C1x C    16.6946  -20.0533
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   21  25 1


entry: C14980
name: --- - 16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione
formula: C20H30O3
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1y C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  O7x O    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C7x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  C1x C    25.0306  -16.6477
            21  O5x O    16.8452  -18.6859
            22  O7x O    27.4500  -13.9090
            23  C1a C    27.4564  -16.6704
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 1
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    8  20 1
            23   20   3 1
            24   19  21 2
            25   16  22 2
            26    8  23 1 #Up


entry: C14981
name: --- - 3beta-Fluoro-5beta-pregnan-20-one
formula: C21H33FO
kcf:
ATOM        23
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C1y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C1x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C1y C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5a O    23.3486  -13.0357
            23  X   F    16.7254  -19.5600
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   18  22 2
            26   19  23 1 #Up


entry: C14982
name: --- - 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol
formula: C21H36O2
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1y C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O1a O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1a C    21.5321  -20.0197
            23  C1a C    26.4100  -13.5620
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25    9  22 1 #Up
            26   14  23 1 #Down


entry: C14983
name: --- - 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione
formula: C19H26O4
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1y C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  O7x O    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C7x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  C1x C    25.0306  -16.6477
            21  O5x O    16.8452  -18.6859
            22  O7x O    27.4500  -13.9090
            23  O1a O    21.5321  -20.0197
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 2
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    8  20 1
            23   20   3 1
            24   19  21 2
            25   16  22 2
            26    9  23 1 #Up


entry: C14984
name: --- - 17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    14.5600  -16.8000
            2   C1y C    13.4400  -16.1700
            3   C1y C    15.6800  -16.1700
            4   C1x C    14.5600  -18.0600
            5   C1y C    12.3900  -16.8000
            6   C1x C    13.4400  -14.9100
            7   C1z C    15.6800  -14.9100
            8   C1x C    17.9200  -16.1700
            9   C1x C    13.4400  -18.6900
            10  C1y C    12.3900  -18.0600
            11  C1x C    11.2700  -16.1700
            12  C1x C    14.5600  -14.2800
            13  C1z C    16.8000  -14.2100
            14  C1x C    17.9200  -14.9100
            15  C1x C    11.2700  -18.7600
            16  C1x C    10.1500  -16.8000
            17  C5x C    10.1500  -18.0600
            18  C1a C    14.9100  -13.5800
            19  O5x O     8.9600  -18.7600
            20  C1x C    16.0300  -12.0400
            21  C1x C    15.6100  -13.3700
            22  O7x O    17.8500  -13.3700
            23  C7x C    17.4300  -12.0400
            24  O7x O    18.2576  -10.9108
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   15  17 1
            17    7  12 1
            18    9  10 1
            19   13  14 1
            20   16  17 1
            21    7  18 1 #Up
            22   17  19 2
            23   20  21 1
            24   13  21 1 #Down
            25   13  22 1 #Up
            26   22  23 1
            27   20  23 1
            28   23  24 2


entry: C14985
formula: C18H16O6
name:
--- 
- 6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
- 6-Hydroxy-4',5,7-trimethoxyflavone

kcf:
ATOM        24
            1   C8y C    19.7110  -15.4520
            2   C8y C    19.7110  -16.8500
            3   C8y C    20.9217  -17.5491
            4   C8x C    22.1327  -16.8500
            5   C8y C    22.1327  -15.4520
            6   O2x O    20.9217  -14.7529
            7   C8x C    18.5002  -14.7529
            8   C8y C    17.2892  -15.4520
            9   C8y C    17.2892  -16.8500
            10  C8y C    18.5002  -17.5491
            11  C8y C    23.3621  -14.7419
            12  C8x C    24.5656  -15.4367
            13  C8x C    25.7762  -14.7375
            14  C8y C    25.7762  -13.3393
            15  C8x C    24.5728  -12.6446
            16  C8x C    23.3620  -13.3437
            17  O2a O    26.9925  -12.6369
            18  O5x O    20.9217  -18.9471
            19  O2a O    16.0598  -14.7419
            20  O1a O    16.0598  -17.5602
            21  O2a O    18.5002  -18.9471
            22  C1a C    17.3062  -19.6366
            23  C1a C    16.0601  -13.3548
            24  C1a C    28.2274  -13.3492
BOND        26
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   21  22 1
            25   19  23 1
            26   17  24 1


entry: C14986
formula: C18H16O6
name:
--- 
- 2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
- 4'-Hydroxy-5,6,7-trimethoxyflavone

kcf:
ATOM        24
            1   C8y C    19.7096  -15.4509
            2   C8y C    19.7096  -16.8488
            3   C8y C    20.9202  -17.5478
            4   C8x C    22.1311  -16.8488
            5   C8y C    22.1311  -15.4509
            6   O2x O    20.9202  -14.7518
            7   C8x C    18.4989  -14.7518
            8   C8y C    17.2880  -15.4509
            9   C8y C    17.2880  -16.8488
            10  C8y C    18.4989  -17.5478
            11  C8y C    23.3604  -14.7408
            12  C8x C    24.5638  -15.4356
            13  C8x C    25.7743  -14.7364
            14  C8y C    25.7743  -13.3383
            15  C8x C    24.5710  -12.6437
            16  C8x C    23.3603  -13.3427
            17  O1a O    26.9906  -12.6360
            18  O5x O    20.9202  -18.9457
            19  O2a O    16.0586  -14.7408
            20  O2a O    16.0586  -17.5589
            21  O2a O    18.4989  -18.9457
            22  C1a C    17.3049  -19.6352
            23  C1a C    16.0589  -13.3538
            24  C1a C    14.8297  -16.8494
BOND        26
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   21  22 1
            25   19  23 1
            26   20  24 1


entry: C14987
name: --- - 2,3-Dihydroxycyclopentaneundecanoic acid
formula: C16H30O4
kcf:
ATOM        20
            1   C1y C    19.1446  -15.7967
            2   C1y C    18.0169  -16.6273
            3   C1x C    18.4585  -17.9565
            4   C1x C    19.8591  -17.9473
            5   C1y C    20.2830  -16.6124
            6   O1a O    19.1350  -14.4258
            7   O1a O    16.6559  -16.1955
            8   C1b C    21.5216  -15.8963
            9   C1b C    22.7346  -16.5966
            10  C1b C    23.9475  -15.8963
            11  C1b C    25.1625  -16.5978
            12  C6a C    26.3595  -15.9065
            13  O6a O    27.5467  -16.5919
            14  O6a O    26.3595  -14.4961
            15  C1b C    21.5216  -15.8963
            16  C1b C    22.7346  -16.5966
            17  C1b C    21.5216  -15.8963
            18  C1b C    22.7346  -16.5966
            19  C1b C    21.5216  -15.8963
            20  C1b C    22.7346  -16.5966
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     2   7 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   12  14 2
            12    5   8 1
            13    8   9 1
            14    9  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  10 1


entry: C14988
name: --- - 4-Nitroestra-1,3,5(10)-triene-3,17beta-diol - 4-Nitroestradiol
formula: C18H23NO4
kcf:
ATOM        23
            1   C1y C    24.4879  -15.4636
            2   C1y C    23.3099  -16.1401
            3   C1z C    24.4936  -14.1109
            4   C1x C    26.8258  -15.4928
            5   C1y C    22.1378  -15.4461
            6   C1x C    23.3099  -17.4987
            7   C1x C    23.3332  -13.4227
            8   C1y C    25.6773  -13.4461
            9   C1a C    24.4879  -12.7522
            10  C1x C    26.8437  -14.1399
            11  C8y C    20.9542  -16.1284
            12  C1x C    22.1495  -14.0932
            13  C1x C    22.1262  -18.1692
            14  O1a O    25.6716  -12.0817
            15  C8y C    20.9484  -17.4870
            16  C8x C    19.7764  -15.4461
            17  C8y C    19.7764  -18.1634
            18  C8x C    18.6045  -16.1284
            19  C8y C    18.5984  -17.4870
            20  O1a O    17.4147  -18.1634
            21  N2b N    19.7776  -19.5412 #+
            22  O0  O    20.9695  -20.2282 #-
            23  O3a O    18.5515  -20.2506
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   17  21 1
            25   21  22 1
            26   21  23 2


entry: C14990
formula: C27H40O7
name:
--- 
- Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione

kcf:
ATOM        34
            1   C1y C    22.3300  -17.5700
            2   C1y C    21.2100  -16.9400
            3   C1y C    23.4500  -16.9400
            4   C1x C    22.3300  -18.8300
            5   C1z C    20.1600  -17.5700
            6   C1y C    21.2100  -15.6800
            7   C1z C    23.4500  -15.6800
            8   C1x C    25.6900  -16.9400
            9   C1y C    21.2100  -19.4600
            10  C1z C    20.1600  -18.8300
            11  C1x C    19.0400  -16.9400
            12  C1a C    20.0900  -16.1000
            13  C1x C    22.3300  -15.0500
            14  C1y C    24.5700  -14.9800
            15  C1x C    25.6900  -15.6800
            16  C1x C    19.0400  -19.5300
            17  C1x C    17.9200  -17.5700
            18  C1z C    24.5700  -13.7200
            19  C1z C    17.9200  -18.8300
            20  C1a C    26.0400  -13.7200
            21  C1a C    23.4500  -14.2800
            22  O7a O    20.0200  -14.9800
            23  C7a C    20.0200  -13.5800
            24  O7a O    21.2100  -12.8800
            25  C1a C    18.8300  -12.8800
            26  O2x O    20.1600  -20.2300
            27  C1x C    15.6800  -18.8300
            28  C1x C    16.1000  -20.1600
            29  O2x O    17.5000  -20.1600
            30  O2x O    16.8000  -17.9900
            31  C1x C    23.2400  -11.9000
            32  O2x O    23.2400  -13.3000
            33  O2x O    25.4100  -12.6000
            34  C1x C    24.5700  -11.4800
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25    6  22 1 #Down
            26   22  23 1
            27   23  24 2
            28   23  25 1
            29   10  26 1 #Down
            30    9  26 1 #Down
            31   27  28 1
            32   28  29 1
            33   29  19 1
            34   19  30 1
            35   27  30 1
            36   31  32 1
            37   32  18 1
            38   18  33 1
            39   33  34 1
            40   31  34 1


entry: C14991
name: --- - 3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one
formula: C24H38O3
kcf:
ATOM        27
            1   C2y C    22.3470  -17.5806
            2   C2y C    21.2283  -16.9454
            3   C1z C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C1y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C1z C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C1y C    17.9476  -18.8626
            20  C1b C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  C1a C    23.4543  -18.3337
            23  O5a O    23.3486  -13.0357
            24  O1a O    16.7254  -19.5600
            25  O1a O    26.9026  -13.8598
            26  C1a C    17.9715  -20.8435
            27  C1a C    20.0214  -20.8435
BOND        30
            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 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25    3  22 1 #Down
            26   18  23 2
            27   19  24 1 #Up
            28   20  25 1
            29   16  26 1
            30   16  27 1


entry: C14992
name: --- - 3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione
formula: C21H26O4S
kcf:
ATOM        26
            1   C1y C    22.7075  -16.6328
            2   C1z C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C5x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C2y C    18.0803  -17.9809
            20  S1a S    21.5355  -17.2124
            21  O5x O    20.3446  -13.9352
            22  O5x O    25.0647  -12.5300
            23  O7a O    16.8452  -18.6859
            24  C7a C    15.6566  -17.9917
            25  C1a C    14.4591  -18.6752
            26  O7a O    15.6635  -16.5901
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 2
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24    6  21 2
            25   14  22 2
            26   19  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 2


entry: C14994
name: --- - 3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol
formula: C27H42O3
kcf:
ATOM        30
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.8321  -16.5898
            5   C1y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C1y C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C1z C    26.7798  -15.2331
            11  C8y C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1x C    22.1189  -19.2739
            14  O1a O    25.6744  -13.1690
            15  C8y C    20.9378  -18.5897
            16  C8x C    19.7624  -16.5430
            17  C8x C    19.7624  -19.2680
            18  C8x C    18.5170  -17.2273
            19  C8y C    18.5811  -18.5897
            20  O2a O    17.3940  -19.2680
            21  C1a C    16.1515  -18.5432
            22  O1a O    27.4798  -14.0207
            23  C1b C    28.0224  -15.9600
            24  C1b C    29.2349  -15.2600
            25  C1b C    30.4473  -15.9600
            26  C1b C    31.6597  -15.2600
            27  C1b C    32.8722  -15.9600
            28  C1b C    34.0846  -15.2600
            29  C1b C    35.2970  -15.9600
            30  C1a C    36.5095  -15.2600
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   20  21 1
            25   10  22 1 #Up
            26   10  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1


entry: C14995
name: --- - 3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    20.3175  -16.5337
            2   C1y C    19.1382  -17.2110
            3   C1z C    20.3233  -15.1793
            4   C1x C    22.5885  -16.5629
            5   C1y C    17.9647  -16.5161
            6   C1x C    19.1382  -18.5712
            7   C1x C    19.1615  -14.4903
            8   C1y C    21.5084  -14.5137
            9   C1a C    20.3175  -13.8189
            10  C1z C    22.6063  -15.2084
            11  C8y C    16.7796  -17.1993
            12  C1x C    17.9764  -15.1616
            13  C1x C    17.9530  -19.2426
            14  O1a O    21.5027  -13.1476
            15  C8y C    16.7738  -18.5595
            16  C8x C    15.6003  -16.5161
            17  C8x C    15.6003  -19.2367
            18  C8x C    14.4269  -17.1993
            19  C8y C    14.4209  -18.5595
            20  O2a O    13.2358  -19.2367
            21  C1a C    11.9953  -18.5131
            22  O1a O    23.3052  -13.9979
            23  C1b C    23.8469  -15.9341
            24  C1a C    25.0574  -15.2352
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   20  21 1
            25   10  22 1 #Up
            26   10  23 1 #Down
            27   23  24 1


entry: C14996
name: --- - 12-(2,3-Dihydroxycyclopentyl)-2-dodecanone
formula: C17H32O3
kcf:
ATOM        20
            1   C1y C    19.1445  -15.7966
            2   C1y C    18.0168  -16.6272
            3   C1x C    18.4584  -17.9564
            4   C1x C    19.8590  -18.0172
            5   C1y C    20.2829  -16.6123
            6   O1a O    19.1349  -14.4257
            7   O1a O    16.6558  -16.1954
            8   C1b C    21.5215  -15.8962
            9   C1b C    22.7345  -16.5965
            10  C1b C    23.9474  -15.8962
            11  C1b C    25.1624  -16.5977
            12  C5a C    26.3594  -15.9064
            13  C1a C    27.5466  -16.5918
            14  O5a O    26.3594  -14.4960
            15  C1b C    21.5215  -15.8962
            16  C1b C    22.7345  -16.5965
            17  C1b C    21.5215  -15.8962
            18  C1b C    22.7345  -16.5965
            19  C1b C    21.5215  -15.8962
            20  C1b C    22.7345  -16.5965
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     2   7 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   12  14 2
            12    5   8 1
            13    8   9 1
            14    9  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  10 1


entry: C14997
formula: C18H18O6
name:
--- 
- 2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one
- 6-Hydroxy-4',5,7-trimethoxyflavanone

kcf:
ATOM        24
            1   C8y C    20.3225  -15.5084
            2   C8y C    20.3225  -16.9052
            3   C5x C    21.5321  -17.6036
            4   C1x C    22.7420  -16.9052
            5   C1y C    22.7420  -15.5084
            6   O2x O    21.5321  -14.8099
            7   C8x C    19.1128  -14.8099
            8   C8y C    17.9029  -15.5084
            9   C8y C    17.9029  -16.9052
            10  C8y C    19.1128  -17.6036
            11  C8y C    23.9703  -14.7988
            12  C8x C    25.1727  -15.4932
            13  C8x C    26.3823  -14.7944
            14  C8y C    26.3823  -13.3975
            15  C8x C    25.1799  -12.7035
            16  C8x C    23.9702  -13.4019
            17  O2a O    27.5977  -12.6958
            18  O5x O    21.5321  -19.0004
            19  O2a O    16.6745  -14.7988
            20  O1a O    16.6745  -17.6147
            21  O2a O    19.1128  -19.0004
            22  C1a C    17.9198  -19.6893
            23  C1a C    16.6748  -13.4130
            24  C1a C    28.8413  -13.4133
BOND        26
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   21  22 1
            25   19  23 1
            26   17  24 1


entry: C14998
name: --- - 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol
formula: C22H32N2O
kcf:
ATOM        25
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O1a O    16.8452  -18.6859
            21  C8y C    25.0647  -12.5300
            22  N5x N    26.1983  -11.7150
            23  C8x C    25.7735  -10.3850
            24  N4x N    24.3773  -10.3780
            25  C8x C    23.9392  -11.7037
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 1
            29   21  25 2


entry: C14999
name: --- - 10-Hydroxyestra-1,4-dien-3-one acetate
formula: C20H26O3
kcf:
ATOM        23
            1   C1y C    24.4873  -16.5606
            2   C1y C    23.3060  -17.2390
            3   C1z C    24.4931  -15.2040
            4   C1x C    26.9021  -16.5898
            5   C1y C    22.1306  -16.5430
            6   C1x C    23.3060  -18.6014
            7   C1x C    23.3294  -14.5139
            8   C1x C    25.6801  -14.5373
            9   C1a C    24.4873  -13.8414
            10  C1x C    26.8498  -15.2331
            11  C1z C    20.9436  -17.2273
            12  C1x C    22.1423  -15.1863
            13  C1x C    22.1189  -19.2739
            14  C2y C    20.9378  -18.5897
            15  C2x C    19.7624  -16.5430
            16  C2x C    19.7624  -19.2680
            17  C2x C    18.5170  -17.2273
            18  C5x C    18.5811  -18.5897
            19  O5x O    17.3940  -19.2680
            20  O7a O    20.9436  -15.8273
            21  C7a C    19.7312  -15.1273
            22  C1a C    18.5285  -15.8216
            23  O7a O    19.7311  -13.7200
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   18  19 2
            19    7  12 1
            20    8  10 1
            21   13  14 1
            22   17  18 1
            23   11  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2


entry: C15000
name: --- - 17beta-(Benzoyloxy)-B-norandrost-4-en-3-one
formula: C25H30O3
kcf:
ATOM        28
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -17.9595
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2y C    20.3818  -17.9809
            10  C1x C    19.2401  -15.9891
            11  C1a C    20.3636  -15.0173
            12  C1x C    22.7015  -13.9304
            13  C1y C    25.0577  -13.9244
            14  C1a C    23.8855  -12.9863
            15  C1x C    26.2237  -14.6105
            16  C2x C    19.2218  -18.6550
            17  C1x C    18.0803  -16.6450
            18  C5x C    18.0803  -17.9809
            19  O5x O    16.8452  -18.6859
            20  O7a O    25.0647  -12.5300
            21  C7a C    26.2771  -11.8381
            22  C8y C    27.4622  -12.5304
            23  O7a O    26.2844  -10.4304
            24  C8x C    27.4550  -13.9299
            25  C8x C    28.6639  -14.6361
            26  C8x C    29.8799  -13.9423
            27  C8x C    29.8870  -12.5428
            28  C8x C    28.6782  -11.8366
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   16  18 1
            18    7  12 1
            19   13  15 1
            20   17  18 1
            21   18  19 2
            22   13  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   22  28 1
            32    9   4 1


entry: C15001
name: --- - 3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C2x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C2y C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  C4a C    27.4500  -13.9090
            21  O4a O    28.6612  -14.6146
            22  O7a O    16.8452  -18.6859
            23  C7a C    15.6566  -17.9917
            24  C1a C    14.4591  -18.6752
            25  O7a O    15.6635  -16.5901
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 2
            22   18  19 1
            23   16  20 1
            24   20  21 2
            25   19  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2


entry: C15002
name: --- - 11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1y C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1y C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5x O    16.7254  -19.5600
            23  O5a O    23.3486  -13.0357
            24  O1a O    20.0053  -14.9667
            25  O1a O    26.6717  -17.9381
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27    6  24 1 #Down
            28    8  25 1 #Down


entry: C15003
name: --- - 17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C2y C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1x C    22.3354  -15.0167
            13  C1z C    24.5789  -15.0108
            14  C1x C    25.6861  -15.6577
            15  C1x C    19.0315  -19.5036
            16  C1x C    17.9476  -17.5923
            17  C1b C    24.5789  -13.7521
            18  C5x C    17.9476  -18.8626
            19  C1a C    25.6687  -13.1345
            20  C1a C    23.4543  -14.2518
            21  O5x O    16.7254  -19.5600
            22  O1a O    25.9312  -14.6484
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            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 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Down
            17   15  18 1
            18   17  19 1
            19    7  12 1
            20    9  10 1
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   18  21 2
            25   13  22 1 #Up


entry: C15004
name: --- - 16beta-Chloro-17beta-hydroxyandrost-4-en-3-one - 16beta-Chlorotestosterone
formula: C19H27ClO2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1y C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  X   Cl   27.4500  -13.9090
            22  O1a O    25.0647  -12.5300
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   16  21 1 #Up
            25   14  22 1 #Up


entry: C15005
name: --- - 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol
formula: C18H25NO2
kcf:
ATOM        21
            1   C1y C    23.9411  -16.1956
            2   C1y C    22.7660  -16.8705
            3   C1z C    23.9470  -14.8461
            4   C1x C    26.3437  -16.2247
            5   C1y C    21.5967  -16.1782
            6   C1x C    22.7660  -18.2259
            7   C1x C    22.7893  -14.1595
            8   C1y C    25.1279  -14.1828
            9   C1a C    23.9411  -13.4904
            10  C1x C    26.2916  -14.8749
            11  C8y C    20.4158  -16.8590
            12  C1x C    21.6083  -14.8284
            13  C1x C    21.5850  -18.8950
            14  C8y C    20.4100  -18.2143
            15  C8x C    19.2406  -16.1782
            16  C8y C    19.2406  -18.8891
            17  C8x C    18.0017  -16.8590
            18  C8y C    17.9955  -18.2143
            19  O1a O    16.7932  -18.9264
            20  O1a O    25.1449  -12.8101
            21  N1a N    19.2594  -20.3000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 1 #Up
            24   16  21 1


entry: C15006
name: --- - 2-Aminoestra-1,3,5(10)-triene-3,17beta-diol - 2-Aminoestradiol
formula: C18H25NO2
kcf:
ATOM        21
            1   C1y C    23.8932  -16.2333
            2   C1y C    22.7205  -16.9068
            3   C1z C    23.8991  -14.8865
            4   C1x C    26.2209  -16.2626
            5   C1y C    21.5536  -16.2160
            6   C1x C    22.7205  -18.2596
            7   C1x C    22.7437  -14.2012
            8   C1y C    25.0778  -14.2245
            9   C1a C    23.8932  -13.5336
            10  C1x C    26.2390  -14.9153
            11  C8y C    20.3750  -16.8953
            12  C1x C    21.5654  -14.8688
            13  C1x C    21.5418  -18.9274
            14  C8y C    20.3692  -18.2480
            15  C8x C    19.2021  -16.2160
            16  C8x C    19.2021  -18.9215
            17  C8y C    17.9657  -16.8953
            18  C8y C    17.9595  -18.2480
            19  O1a O    16.7684  -18.9540
            20  O1a O    25.0256  -12.8805
            21  N1a N    16.7696  -16.1839
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 1 #Up
            24   17  21 1


entry: C15007
name: --- - 2-Nitroestra-1,3,5(10)-triene-3,17beta-diol - 2-Nitroestradiol
formula: C18H23NO4
kcf:
ATOM        23
            1   C1y C    24.5372  -16.5004
            2   C1y C    23.3604  -17.1762
            3   C1z C    24.5431  -15.1488
            4   C1x C    26.8731  -16.5298
            5   C1y C    22.1894  -16.4830
            6   C1x C    23.3604  -18.5338
            7   C1x C    23.3837  -14.4611
            8   C1y C    25.7260  -14.4845
            9   C1a C    24.5372  -13.7912
            10  C1x C    26.8913  -15.1777
            11  C8y C    21.0066  -17.1647
            12  C1x C    22.2012  -15.1311
            13  C1x C    22.1775  -19.2040
            14  C8y C    21.0008  -18.5222
            15  C8x C    19.8296  -16.4830
            16  C8x C    19.8296  -19.1980
            17  C8y C    18.5189  -17.1647
            18  C8y C    18.5826  -18.5222
            19  O1a O    17.3874  -19.2306
            20  O1a O    25.6736  -13.1358
            21  N2b N    17.3886  -16.4508 #+
            22  O3a O    16.1274  -17.1139
            23  O0  O    17.4440  -15.0525 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 1 #Up
            24   17  21 1
            25   21  22 2
            26   21  23 1


entry: C15008
name: --- - 1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol
formula: C20H30O2
kcf:
ATOM        22
            1   C1x C    13.4400  -16.5900
            2   C1x C    13.4400  -17.9900
            3   C1z C    14.6524  -18.6900
            4   C1y C    15.8649  -17.9900
            5   C1z C    15.8649  -16.5900
            6   C1x C    14.6524  -15.8900
            7   C1x C    17.0773  -18.6900
            8   C1x C    18.2897  -17.9900
            9   C8y C    18.2897  -16.5900
            10  C8y C    17.0773  -15.8900
            11  C8x C    19.5022  -15.8900
            12  C8y C    19.5022  -14.4900
            13  C8y C    18.2897  -13.7900
            14  C8x C    17.0773  -14.4900
            15  O1a O    18.2897  -12.3901
            16  C1a C    15.8649  -15.1900
            17  C1b C    13.6625  -19.6799
            18  C1a C    15.6423  -19.6799
            19  O1a O    12.2960  -19.3139
            20  C1c C    20.7353  -13.7778
            21  C1a C    21.9415  -14.4740
            22  C1a C    20.7350  -12.3901
BOND        24
            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 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17   13  15 1
            18    5  16 1
            19    3  17 1
            20    3  18 1
            21   17  19 1
            22   12  20 1
            23   20  21 1
            24   20  22 1


entry: C15009
name: --- - 17beta-Hydroxyandrost-4-ene-3,11-dione propionate
formula: C22H30O4
kcf:
ATOM        26
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C5x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O5x O    20.3446  -13.9352
            22  O7a O    25.0647  -12.5300
            23  C7a C    26.2771  -11.8381
            24  C1b C    27.4622  -12.5304
            25  O7a O    26.2844  -10.4304
            26  C1a C    28.6615  -11.8460
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 2
            25   14  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15010
name: --- - 16beta-Chloroandrost-4-ene-3,17-dione
formula: C19H25ClO2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1y C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O5x O    25.0647  -12.5300
            22  X   Cl   27.4500  -13.9090
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 2
            25   16  22 1 #Up


entry: C15011
name: --- - 11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1y C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1y C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    20.3445  -13.9352
            22  O1a O    25.0647  -12.5300
            23  C1a C    21.5321  -20.0197
            24  C1a C    26.4100  -13.5621
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Up
            25   14  22 1 #Up
            26    9  23 1 #Down
            27   14  24 1 #Down


entry: C15012
name: --- - 17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C2x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C2y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1a C    26.4100  -13.5620
            23  C1a C    16.8626  -15.9345
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   14  22 1 #Down
            26   18  23 1


entry: C15013
name: --- - 3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione
formula: C25H39NO2
kcf:
ATOM        28
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C5x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C1y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C1x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C1y C    17.9476  -18.8626
            20  C1a C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5x O    20.0053  -14.9667
            23  O5a O    23.3486  -13.0357
            24  N1y N    16.7254  -19.5600
            25  C1x C    15.4421  -18.9810
            26  C1x C    14.4950  -20.0225
            27  C1x C    15.1928  -21.2452
            28  C1x C    16.5713  -20.9593
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25    6  22 2
            26   18  23 2
            27   19  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   24  28 1


entry: C15014
name: --- - 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime
formula: C21H25NO3
kcf:
ATOM        25
            1   C1y C    31.7503  -20.5619
            2   C1y C    30.5734  -21.2379
            3   C1z C    31.7562  -19.2103
            4   C1x C    34.0864  -20.5913
            5   C1y C    29.4023  -20.5446
            6   C1x C    30.5734  -22.5956
            7   C1x C    30.5967  -18.5226
            8   C5x C    32.9392  -18.5459
            9   C1a C    31.7503  -17.8525
            10  C2y C    34.1046  -19.2392
            11  C8y C    28.2194  -21.2264
            12  C1x C    29.4142  -19.1925
            13  C1x C    29.3905  -23.2657
            14  C8y C    28.2136  -22.5839
            15  C8x C    27.0423  -20.5446
            16  C8x C    27.0423  -23.2598
            17  C8x C    25.8014  -21.2264
            18  C8y C    25.7952  -22.5839
            19  O5x O    32.9571  -17.1268
            20  N2b N    35.3412  -18.5470
            21  O2a O    24.5998  -23.2924
            22  C1b C    23.4060  -22.6213
            23  C2b C    22.2271  -23.3200
            24  C2a C    21.0096  -22.6354
            25  O1b O    36.5186  -19.2476
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   10  20 2
            24   18  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 2
            28   20  25 1


entry: C15015
name: --- - 2beta,21-Dihydroxypregn-4-ene-3,20-dione
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1x C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1y C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1b C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5x O    16.7254  -19.5600
            23  O5a O    23.3486  -13.0357
            24  O1a O    16.7039  -16.8764
            25  O1a O    26.9025  -13.8598
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   17  24 1 #Up
            28   20  25 1


entry: C15016
name: --- - 19-Norpregna-4,17(20)-dien-3-one
formula: C20H28O
kcf:
ATOM        21
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1y C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1x C    22.3354  -15.0167
            13  C2y C    24.5789  -15.0108
            14  C1x C    25.6861  -15.6577
            15  C2x C    19.0315  -19.5036
            16  C1x C    17.9476  -17.5923
            17  C2b C    24.5789  -13.7521
            18  C5x C    17.9476  -18.8626
            19  C1a C    25.6687  -13.1345
            20  C1a C    23.4543  -14.2518
            21  O5x O    16.7254  -19.5600
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   17  19 1
            19    7  12 1
            20    9  10 1
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   18  21 2


entry: C15017
name: --- - 17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C2y C    18.0803  -16.6450
            19  C2x C    18.0803  -17.9809
            20  C4a C    16.8626  -15.9345
            21  O4a O    15.6417  -16.6318
            22  O1a O    25.0647  -12.5300
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 2
            23   18  20 1
            24   20  21 2
            25   14  22 1 #Up


entry: C15018
name: --- - 3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one - 2-Nitroestrone
formula: C18H21NO4
kcf:
ATOM        23
            1   C1y C    23.8932  -16.2333
            2   C1y C    22.7205  -16.9068
            3   C1z C    23.8991  -14.8865
            4   C1x C    26.2209  -16.2626
            5   C1y C    21.5536  -16.2160
            6   C1x C    22.7205  -18.2596
            7   C1x C    22.7437  -14.2012
            8   C5x C    25.0778  -14.2245
            9   C1a C    23.8932  -13.5336
            10  C1x C    26.2390  -14.9153
            11  C8y C    20.3750  -16.8953
            12  C1x C    21.5654  -14.8688
            13  C1x C    21.5418  -18.9274
            14  C8y C    20.3692  -18.2480
            15  C8x C    19.2021  -16.2160
            16  C8x C    19.2021  -18.9215
            17  C8y C    17.9657  -16.8953
            18  C8y C    17.9595  -18.2480
            19  O5x O    25.0256  -12.8805
            20  O1a O    16.7684  -18.9540
            21  N2b N    16.7696  -16.1839 #+
            22  O3a O    15.5773  -16.8518
            23  O0  O    16.7877  -14.7701 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   18  20 1
            24   17  21 1
            25   21  22 2
            26   21  23 1


entry: C15019
formula: C18H18O6
name:
--- 
- 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one
- 4'-Hydroxy-5,6,7-trimethoxyflavanone

kcf:
ATOM        24
            1   C8y C    19.7096  -15.4509
            2   C8y C    19.7096  -16.8488
            3   C5x C    20.9202  -17.5478
            4   C1x C    22.1311  -16.8488
            5   C1y C    22.1311  -15.4509
            6   O2x O    20.9202  -14.7518
            7   C8x C    18.4989  -14.7518
            8   C8y C    17.2880  -15.4509
            9   C8y C    17.2880  -16.8488
            10  C8y C    18.4989  -17.5478
            11  C8y C    23.3604  -14.7408
            12  C8x C    24.5638  -15.4356
            13  C8x C    25.7743  -14.7364
            14  C8y C    25.7743  -13.3383
            15  C8x C    24.5710  -12.6437
            16  C8x C    23.3603  -13.3427
            17  O1a O    26.9906  -12.6360
            18  O5x O    20.9202  -18.9457
            19  O2a O    16.0586  -14.7408
            20  O2a O    16.0586  -17.5589
            21  O2a O    18.4989  -18.9457
            22  C1a C    17.3049  -19.6352
            23  C1a C    16.0589  -13.3538
            24  C1a C    14.8297  -16.8494
BOND        26
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    3  18 2
            21    8  19 1
            22    9  20 1
            23   10  21 1
            24   21  22 1
            25   19  23 1
            26   20  24 1


entry: C15020
name: --- - 17beta-Methylestra-1,3,5(10)-trien-3-ol
formula: C19H26O
kcf:
ATOM        20
            1   C1y C    23.8932  -16.2333
            2   C1y C    22.7205  -16.9068
            3   C1z C    23.8991  -14.8865
            4   C1x C    26.2209  -16.2626
            5   C1y C    21.5536  -16.2160
            6   C1x C    22.7205  -18.2596
            7   C1x C    22.7437  -14.2012
            8   C1y C    25.0778  -14.2245
            9   C1a C    23.8932  -13.5336
            10  C1x C    26.2390  -14.9153
            11  C8y C    20.3750  -16.8953
            12  C1x C    21.5654  -14.8688
            13  C1x C    21.5418  -18.9274
            14  C8y C    20.3692  -18.2480
            15  C8x C    19.2021  -16.2160
            16  C8x C    19.2021  -18.9215
            17  C8x C    17.9657  -16.8953
            18  C8y C    17.9595  -18.2480
            19  O1a O    16.7684  -18.9540
            20  C1a C    25.0256  -12.8805
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 1 #Up


entry: C15021
name: --- - 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]
formula: C30H30N2
kcf:
ATOM        32
            1   C8x C    18.5270  -16.9175
            2   C8y C    18.5270  -18.3216
            3   C8x C    19.7429  -19.0237
            4   C8x C    20.9590  -18.3216
            5   C8y C    20.9590  -16.9175
            6   C8x C    19.7429  -16.2155
            7   C2c C    22.1938  -16.2045
            8   C8y C    23.4025  -16.9022
            9   C8x C    23.4029  -18.3212
            10  C8x C    24.6190  -19.0230
            11  C8y C    25.8349  -18.3205
            12  C8x C    25.8344  -16.9014
            13  C8x C    24.6182  -16.1998
            14  C2c C    22.1935  -14.8114
            15  C8y C    20.9655  -14.1027
            16  C8y C    23.3975  -14.1159
            17  C8x C    24.5910  -14.8048
            18  C8x C    25.8068  -14.1026
            19  C8x C    25.8067  -12.6985
            20  C8x C    24.6132  -12.0097
            21  C8x C    23.3974  -12.7118
            22  C8x C    20.9654  -12.7053
            23  C8x C    19.7494  -12.0034
            24  C8x C    18.5334  -12.7055
            25  C8x C    18.5335  -14.1029
            26  C8x C    19.7496  -14.8048
            27  N1c N    17.3110  -19.0237
            28  N1c N    27.0466  -19.0197
            29  C1a C    16.1120  -18.3313
            30  C1a C    28.2420  -18.3290
            31  C1a C    17.3109  -20.3947
            32  C1a C    27.0471  -20.3947
BOND        35
            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    7  14 2
            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
            24   15  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   15  26 1
            30    2  27 1
            31   11  28 1
            32   27  29 1
            33   28  30 1
            34   27  31 1
            35   28  32 1


entry: C15022
name: --- - 11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1y C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1z C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    20.3446  -13.9352
            22  O1a O    25.0647  -12.5300
            23  C1a C    16.8626  -15.9345
            24  C1a C    26.4100  -13.5620
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Down
            25   14  22 1 #Up
            26   18  23 1 #Down
            27   14  24 1 #Down


entry: C15023
name: --- - 19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate
formula: C21H29ClO3
kcf:
ATOM        25
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C2x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1b C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C1y C    18.0803  -17.9809
            20  O5x O    25.0647  -12.5300
            21  X   Cl   19.1622  -14.3420
            22  O7a O    16.8452  -18.6859
            23  C7a C    15.6566  -17.9917
            24  C1a C    14.4591  -18.6752
            25  O7a O    15.6635  -16.5901
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   14  20 2
            24   12  21 1
            25   19  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2


entry: C15024
name: --- - 19-Chloro-17beta-hydroxyandrost-4-en-3-one
formula: C19H27ClO2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C2y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1b C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C2x C    19.2218  -18.6550
            18  C1x C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  X   Cl   19.1622  -14.3420
            22  O1a O    25.0647  -12.5300
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   12  21 1
            25   14  22 1 #Up


entry: C15025
name: --- - (S)-Carnitine - D-Carnitine
formula: C7H15NO3
kcf:
ATOM        11
            1   C1b C    23.3100  -15.1200
            2   N1d N    24.4709  -15.8958 #+
            3   C1c C    22.0674  -15.7441
            4   C1a C    24.5235  -17.2900
            5   C1a C    25.7252  -15.2716
            6   C1a C    25.8010  -16.3333
            7   C1b C    20.8366  -15.1141
            8   O1a O    22.0674  -17.2609
            9   C6a C    19.6757  -15.8725
            10  O0  O    18.3981  -15.2482 #-
            11  O6a O    19.6698  -17.1792
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     7   9 1
            9     9  10 1
            10    9  11 2


entry: C15026
formula: C24H22N4O2
name:
--- 
- L-365260
- N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3- yl]-N'-(3-methylphenyl)urea

kcf:
ATOM        30
            1   C8y C    19.3508  -14.9896
            2   C8y C    19.3448  -16.2095
            3   C8x C    18.2830  -14.3615
            4   C2y C    20.0888  -17.0513
            5   C8x C    18.2819  -16.8420
            6   C8x C    17.2143  -14.9955
            7   N2x N    21.4710  -17.0513
            8   C8x C    17.2201  -16.2198
            9   C1y C    22.2207  -16.3486
            10  N1y N    20.7776  -14.1598
            11  C5x C    22.2148  -14.9194
            12  O5x O    23.5873  -14.0552
            13  C1a C    20.7201  -12.5429
            14  C8y C    20.0900  -18.4800
            15  C8x C    18.8782  -19.1810
            16  C8x C    18.8794  -20.5810
            17  C8x C    20.0924  -21.2800
            18  C8x C    21.3042  -20.5790
            19  C8x C    21.3030  -19.1790
            20  N1b N    23.4024  -17.0800
            21  C5a C    24.6149  -16.3800
            22  N1b N    25.8273  -17.0800
            23  C8y C    27.0397  -16.3800
            24  O5a O    24.6149  -14.9802
            25  C8x C    28.2373  -17.0715
            26  C8y C    29.4498  -16.3716
            27  C8x C    29.4499  -14.9716
            28  C8x C    28.2524  -14.2801
            29  C8x C    27.0399  -14.9800
            30  C1a C    30.6809  -17.0826
BOND        33
            1     6   8 1
            2     7   9 1
            3     1   2 2
            4     1  10 1
            5     1   3 1
            6    10  11 1
            7    11  12 2
            8    13  10 1
            9     2   4 1
            10    2   5 1
            11    3   6 2
            12    4   7 2
            13    5   8 2
            14   11   9 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    9  20 1 #Down
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   21  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   26  30 1


entry: C15027
name: --- - 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate
formula: C27H26O5
kcf:
ATOM        32
            1   C8y C    21.6111  -13.0799
            2   C8y C    21.6111  -14.4786
            3   C2y C    22.8224  -15.1781
            4   C2y C    24.0340  -14.4786
            5   C1z C    24.0340  -13.0799
            6   O2x O    22.8224  -12.3804
            7   C8x C    20.3997  -12.3804
            8   C8y C    19.1881  -13.0799
            9   C8x C    19.1881  -14.4786
            10  C8x C    20.3997  -15.1781
            11  O7a O    17.9848  -12.3853
            12  C8y C    25.2478  -15.1795
            13  C8y C    22.8222  -16.6011
            14  C8x C    21.6164  -17.2969
            15  C8x C    21.6162  -18.6977
            16  C8y C    22.8293  -19.3983
            17  C8x C    24.0350  -18.7024
            18  C8x C    24.0352  -17.3016
            19  C8x C    25.2483  -16.6007
            20  C8x C    26.4617  -17.3007
            21  C8y C    27.6747  -16.5998
            22  C8x C    27.6742  -15.1787
            23  C8x C    26.4607  -14.4786
            24  O2a O    22.8291  -20.8035
            25  O2a O    28.8814  -17.2960
            26  C1a C    24.8168  -11.9370
            27  C1a C    25.2471  -13.7803
            28  C7a C    16.7771  -13.0828
            29  C1a C    15.5946  -12.4003
            30  O7a O    16.7769  -14.4995
            31  C1a C    30.1175  -16.5816
            32  C1a C    24.0288  -21.4963
BOND        35
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  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   12  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   12  23 1
            27   16  24 1
            28   21  25 1
            29    5  26 1
            30    5  27 1
            31   11  28 1
            32   28  29 1
            33   28  30 2
            34   25  31 1
            35   24  32 1


entry: C15028
name: --- - alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol
formula: C21H21NO
kcf:
ATOM        23
            1   C8x C    14.2800  -16.4500
            2   C8x C    14.2800  -17.8500
            3   C8x C    15.4924  -18.5500
            4   C8x C    16.7049  -17.8500
            5   C8y C    16.7049  -16.4500
            6   N5x N    15.4924  -15.7500
            7   C1c C    17.9360  -15.7390
            8   C1d C    19.1412  -16.4347
            9   C8y C    17.9357  -14.3501
            10  C8x C    19.1362  -13.6566
            11  C8x C    19.1359  -12.2566
            12  C8x C    17.9233  -11.5569
            13  C8x C    16.7228  -12.2504
            14  C8x C    16.7231  -13.6504
            15  C8y C    20.3234  -15.7517
            16  C8x C    21.5176  -16.4410
            17  C8x C    22.7299  -15.7408
            18  C8x C    22.7298  -14.3408
            19  C8x C    21.5356  -13.6516
            20  C8x C    20.3233  -14.3517
            21  C1b C    18.1512  -17.4246
            22  O1a O    20.1311  -17.4246
            23  C1a C    18.1634  -18.7765
BOND        25
            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     7   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    8  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
            23    8  21 1
            24    8  22 1
            25   21  23 1


entry: C15029
name: --- - 3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one
formula: C22H26O3
kcf:
ATOM        25
            1   C8y C    22.3470  -17.5806
            2   C8y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C8x C    22.3237  -18.8509
            5   C8y C    20.1328  -17.5923
            6   C1x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C8y C    21.3100  -19.4919
            10  C8y C    20.1328  -18.8626
            11  C8x C    19.0315  -16.9630
            12  C1x C    22.3354  -15.0167
            13  C1y C    24.5789  -15.0108
            14  C1x C    25.6861  -15.6577
            15  C8x C    19.0315  -19.5036
            16  C8x C    17.9476  -17.5923
            17  C5a C    24.5789  -13.7521
            18  C8y C    17.9476  -18.8626
            19  C1a C    25.6687  -13.1345
            20  C1a C    23.4543  -14.2518
            21  O5a O    23.3486  -13.0357
            22  O2a O    16.7254  -19.5600
            23  C1a C    15.5070  -18.8486
            24  O2a O    21.2512  -20.8594
            25  C1a C    20.0658  -21.5569
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1 #Up
            17   15  18 2
            18   17  19 1
            19    7  12 1
            20    9  10 2
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   17  21 2
            25   18  22 1
            26   22  23 1
            27    9  24 1
            28   24  25 1


entry: C15030
name: --- - 3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester
formula: C22H26O4
kcf:
ATOM        26
            1   C1y C    23.8932  -16.2333
            2   C8y C    22.7205  -16.9068
            3   C1z C    23.8991  -14.8865
            4   C1x C    26.2209  -16.2626
            5   C8y C    21.5536  -16.2160
            6   C8x C    22.7205  -18.2596
            7   C1x C    22.7437  -14.2012
            8   C1y C    25.0778  -14.2245
            9   C1a C    23.8932  -13.5336
            10  C1x C    26.2390  -14.9153
            11  C8y C    20.3750  -16.8953
            12  C1x C    21.4954  -14.8688
            13  C8y C    21.5418  -18.9274
            14  C8y C    20.3692  -18.2480
            15  C8x C    19.2021  -16.2160
            16  C8x C    19.2021  -18.9215
            17  C8x C    17.9657  -16.8953
            18  C8y C    17.9595  -18.2480
            19  C7a C    25.0778  -12.8245
            20  O7a O    26.2829  -12.1285
            21  O7a O    23.8457  -12.1133
            22  O2a O    16.7684  -18.9540
            23  O2a O    21.5355  -20.2998
            24  C1a C    15.5789  -18.2852
            25  C1a C    20.3384  -20.9838
            26  C1a C    27.4627  -12.8095
BOND        29
            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 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 1 #Up
            23   19  20 1
            24   19  21 2
            25   18  22 1
            26   13  23 1
            27   22  24 1
            28   23  25 1
            29   20  26 1


entry: C15031
formula: C15H10O7
name:
--- 
- 2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one
- 5,6,7,8,4'-Pentahydroxyflavone
- Nortangeretin

kcf:
ATOM        22
            1   C8y C    20.3308  -15.8646
            2   C8y C    20.3308  -17.2618
            3   C8y C    21.5409  -17.9605
            4   C8x C    22.7513  -17.2618
            5   C8y C    22.7513  -15.8646
            6   O2x O    21.5409  -15.1658
            7   C8y C    19.1206  -15.1658
            8   C8y C    17.9102  -15.8646
            9   C8y C    17.9102  -17.2618
            10  C8y C    19.1206  -17.9605
            11  C8y C    23.9800  -15.1547
            12  C8x C    25.1829  -15.8493
            13  C8x C    26.3930  -15.1503
            14  C8y C    26.3930  -13.7528
            15  C8x C    25.1901  -13.0585
            16  C8x C    23.9799  -13.7572
            17  O1a O    27.6088  -13.0508
            18  O1a O    16.6813  -15.1547
            19  O1a O    16.6813  -17.9716
            20  O1a O    19.1206  -19.3579
            21  O5x O    21.5408  -19.3789
            22  O1a O    19.1204  -13.7824
BOND        24
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  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    8  18 1
            21    9  19 1
            22   10  20 1
            23    3  21 2
            24    7  22 1


entry: C15032
name: --- - 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone - 4'-Methoxy-3-morpholino-propiophenone
formula: C14H19NO3
kcf:
ATOM        18
            1   C8y C    14.9800  -15.8900
            2   C5a C    16.1700  -15.1900
            3   C1b C    17.3600  -15.8900
            4   C1b C    18.5500  -15.1900
            5   O5a O    16.1700  -13.7900
            6   C8x C    13.7900  -15.1900
            7   C8x C    12.5300  -15.8900
            8   C8y C    12.5300  -17.2900
            9   C8x C    13.7900  -17.9900
            10  C8x C    14.9800  -17.2900
            11  O2a O    11.3400  -17.9900
            12  C1a C    10.1500  -17.2900
            13  N1y N    19.7400  -15.8900
            14  C1x C    19.7400  -17.2900
            15  C1x C    21.0000  -17.9900
            16  O2x O    22.1900  -17.2900
            17  C1x C    22.1900  -15.8900
            18  C1x C    21.0000  -15.1900
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    8  11 1
            12   11  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1


entry: C15033
name: --- - Hydroxystenozole - 17alpha-Methyl-2'H-androsta-2,4-dieno[3,2-c]pyrazol-17beta-ol
formula: C21H30N2O
kcf:
ATOM        24
            1   C1y C    21.7700  -20.7200
            2   C1y C    20.6500  -20.0200
            3   C1y C    22.9600  -20.0200
            4   C1x C    21.7700  -22.1200
            5   C1z C    19.4600  -20.7200
            6   C1x C    20.6500  -18.6900
            7   C1z C    22.9600  -18.6900
            8   C1x C    25.3400  -20.0200
            9   C1x C    20.6500  -22.6800
            10  C2y C    19.4600  -22.0500
            11  C1x C    18.3400  -20.0200
            12  C1a C    19.4600  -19.1100
            13  C1x C    21.7700  -17.9900
            14  C1z C    24.1500  -17.9900
            15  C1a C    22.9600  -17.0800
            16  C1x C    25.3400  -18.6900
            17  C2x C    18.3400  -22.6800
            18  O1a O    24.1500  -16.5900
            19  C1a C    25.4800  -17.6400
            20  C8y C    17.1276  -20.7200
            21  C8y C    17.1276  -21.9800
            22  C8x C    15.9292  -20.3306
            23  N5x N    15.1886  -21.3500
            24  N4x N    15.9292  -22.3694
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17    7  13 1
            18    9  10 1
            19   14  16 1
            20   14  18 1 #Up
            21   14  19 1 #Down
            22   11  20 1
            23   17  21 1
            24   21  20 2
            25   20  22 1
            26   22  23 2
            27   23  24 1
            28   21  24 1


entry: C15034
name: --- - 16alpha-Hydroxycorticosterone - 11beta,16alpha,21-Trihydroxypregn-4-ene-3,20-dione
formula: C21H30O5
kcf:
ATOM        26
            1   C1y C    22.3470  -17.5806
            2   C1y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C1x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C1y C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C1x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1a C    20.1152  -16.1180
            13  C1x C    22.3354  -15.0167
            14  C1y C    24.5789  -15.0108
            15  C1y C    25.6861  -15.6577
            16  C2x C    19.0315  -19.5036
            17  C1x C    17.9476  -17.5923
            18  C5a C    24.5789  -13.7521
            19  C5x C    17.9476  -18.8626
            20  C1b C    25.6687  -13.1345
            21  C1a C    23.4543  -14.2518
            22  O5a O    23.3486  -13.0357
            23  O5x O    16.7254  -19.5600
            24  O1a O    20.0053  -14.9667
            25  O1a O    26.8952  -14.9675
            26  O1a O    26.9026  -13.8598
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   18  22 2
            26   19  23 2
            27    6  24 1 #Up
            28   15  25 1 #Down
            29   20  26 1


entry: C15035
name: --- - 17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one
formula: C20H32O3
kcf:
ATOM        23
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C1y C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O1a O    25.0647  -12.5300
            22  C1b C    16.8626  -15.9345
            23  O1a O    15.6417  -16.6318
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   18  22 1 #Down
            26   22  23 1


entry: C15036
name: --- - 2alpha-Methyl-5alpha-androstane-3,17-dione
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    22.7075  -16.6328
            2   C1y C    21.5417  -15.9648
            3   C1y C    23.8797  -15.9526
            4   C1x C    22.6891  -18.0295
            5   C1z C    20.3818  -16.6450
            6   C1x C    21.5295  -14.6105
            7   C1z C    23.8856  -14.5984
            8   C1x C    26.2237  -15.9586
            9   C1x C    21.5477  -18.6489
            10  C1y C    20.3818  -17.9809
            11  C1x C    19.2401  -15.9891
            12  C1a C    20.3636  -15.0173
            13  C1x C    22.7015  -13.9304
            14  C5x C    25.0577  -13.9244
            15  C1a C    23.8855  -12.9863
            16  C1x C    26.2237  -14.6105
            17  C1x C    19.2218  -18.6550
            18  C1y C    18.0803  -16.6450
            19  C5x C    18.0803  -17.9809
            20  O5x O    16.8452  -18.6859
            21  O5x O    25.0647  -12.5300
            22  C1a C    16.8626  -15.9345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 2
            25   18  22 1 #Down


entry: C15037
formula: C26H21N3O3
name:
--- 
- Oplophorus luciferin
- 8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo- [1,2a]pyrazin-3(7H)-one

kcf:
ATOM        32
            1   C8y C    21.8396  -15.6449
            2   N4y N    20.6546  -14.9678
            3   C8y C    21.8220  -17.0049
            4   N5x N    23.0303  -14.9502
            5   C8x C    19.4754  -15.6624
            6   C8y C    20.6837  -13.5611
            7   N4x N    20.6663  -17.6997
            8   C1b C    23.0129  -17.6880
            9   C8y C    23.0245  -13.5785
            10  C8y C    19.4754  -17.0166
            11  O5x O    19.7322  -12.5745
            12  C8y C    24.1861  -16.9992
            13  C1b C    23.9525  -12.6270
            14  C8y C    18.2964  -17.7054
            15  C8x C    25.3711  -17.6821
            16  C8x C    24.1861  -15.6390
            17  C8y C    25.3477  -12.6270
            18  C8x C    18.2964  -19.0889
            19  C8x C    17.0998  -17.0166
            20  C8x C    26.5618  -17.0049
            21  C8x C    25.3594  -14.9502
            22  C8x C    26.0249  -13.8179
            23  C8x C    26.0482  -11.4597
            24  C8x C    17.0998  -19.7835
            25  C8x C    15.9148  -17.7054
            26  C8x C    26.5501  -15.6273
            27  C8x C    27.3908  -13.8413
            28  C8x C    27.4141  -11.4714
            29  C8y C    15.9148  -19.0889
            30  C8y C    28.0796  -12.6504
            31  O1a O    14.7298  -19.7661
            32  O1a O    29.5797  -12.6270
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32    6   9 1
            33    7  10 1
            34   21  26 2
            35   25  29 1
            36   28  30 2


entry: C15038
name: --- - Oxidized Oplophorus luciferin
formula: C25H21N3O3
kcf:
ATOM        31
            1   C8y C    21.8383  -15.6147
            2   N5x N    20.6344  -14.9268
            3   C8y C    21.8205  -16.9964
            4   N1b N    23.0480  -14.9089
            5   C8x C    19.4364  -15.6325
            6   N5x N    20.6463  -17.7023
            7   C1b C    23.0304  -17.6904
            8   C5a C    23.0422  -13.5153
            9   C8y C    19.4364  -17.0083
            10  C8y C    24.2223  -16.9906
            11  C1b C    23.9850  -12.5486
            12  C8y C    18.2386  -17.7081
            13  C8x C    25.4262  -17.6844
            14  C8x C    24.2223  -15.6087
            15  C8y C    25.4024  -12.5486
            16  C8x C    18.2386  -19.1137
            17  C8x C    17.0228  -17.0083
            18  C8x C    26.6359  -16.9964
            19  C8x C    25.4143  -14.9089
            20  C8x C    26.0905  -13.7585
            21  C8x C    26.1141  -11.3627
            22  C8x C    17.0228  -19.8194
            23  C8x C    15.8189  -17.7081
            24  C8x C    26.6240  -15.5968
            25  C8x C    27.4782  -13.7823
            26  C8x C    27.5018  -11.3746
            27  C8y C    15.8189  -19.1137
            28  C8y C    28.1780  -12.5724
            29  O1a O    14.6150  -19.8017
            30  O1a O    29.7020  -12.5486
            31  O5a O    21.7289  -12.9842
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30    6   9 1
            31   19  24 2
            32   23  27 1
            33   26  28 2
            34    8  31 2


entry: C15039
name: --- - 3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile
formula: C16H14N2O
kcf:
ATOM        19
            1   C2c C    23.3089  -15.8727
            2   C8y C    24.5270  -15.1616
            3   C3b C    23.3031  -17.2891
            4   C8x C    25.7568  -15.8727
            5   C8x C    24.5329  -13.7454
            6   N3a N    23.2972  -18.7053
            7   C8x C    26.9749  -15.1616
            8   C8x C    25.7568  -13.0460
            9   C8y C    26.9749  -13.7513
            10  C2b C    22.1045  -15.1781
            11  C8y C    20.8990  -15.8749
            12  O2a O    28.1821  -13.0552
            13  C8x C    19.7160  -15.1927
            14  C8y C    18.5039  -15.8932
            15  C8x C    18.5046  -17.2932
            16  C8x C    19.6875  -17.9755
            17  C8x C    20.8996  -17.2749
            18  N1a N    17.2719  -15.1825
            19  C1a C    29.4303  -13.7761
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 3
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     8   9 1
            10    1  10 2
            11   10  11 1
            12    9  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   14  18 1
            20   12  19 1


entry: C15040
name: --- - GYKI 52466 - 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine
formula: C17H15N3O2
kcf:
ATOM        22
            1   C8y C    11.4436  -23.5206
            2   C1x C    12.6905  -22.8930
            3   C2y C    13.9665  -23.4705
            4   N2x N    14.3063  -24.8185
            5   C8y C    11.1627  -24.9013
            6   N2x N    13.4647  -25.9405
            7   C2y C    12.0636  -25.9734
            8   C1a C    15.0702  -22.5474
            9   C8y C    11.4848  -27.2552
            10  C8x C    10.3952  -22.5929
            11  C8y C     9.0675  -23.0371
            12  C8y C     8.7865  -24.4177
            13  C8x C     9.8350  -25.3455
            14  O2x O     7.8412  -22.3432
            15  C1x C     6.8023  -23.2950
            16  O2x O     7.3866  -24.5772
            17  C8x C    10.0848  -27.2552
            18  C8x C     9.3848  -28.4677
            19  C8y C    10.0848  -29.6801
            20  C8x C    11.4848  -29.6801
            21  C8x C    12.1848  -28.4677
            22  N1a N     9.3837  -30.8945
BOND        25
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     7   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    5  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19    9  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24    9  21 1
            25   19  22 1


entry: C15041
name: --- - 17-Methylandrost-5-ene-3beta,11beta,17beta-triol
formula: C20H32O3
kcf:
ATOM        23
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1y C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C2x C    21.6877  -19.2089
            10  C2y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1z C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1x C    26.3637  -15.1705
            17  C1x C    19.3618  -19.2150
            18  C1x C    18.2203  -17.2050
            19  C1y C    18.2203  -18.5409
            20  O1a O    16.9852  -19.2459
            21  O1a O    20.4846  -14.4952
            22  O1a O    25.2047  -13.0900
            23  C1a C    26.5500  -14.1220
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24    6  21 1 #Up
            25   14  22 1 #Up
            26   14  23 1 #Down


entry: C15042
name: --- - 4-(2-Pyrazinylethenyl)phenol
formula: C12H10N2O
kcf:
ATOM        15
            1   C8x C     9.4500  -17.1500
            2   C8x C     9.4500  -18.5500
            3   N5x N    10.6400  -19.2500
            4   C8x C    11.9000  -18.5500
            5   C8y C    11.9000  -17.1500
            6   N5x N    10.6400  -16.4500
            7   C2b C    13.0900  -16.4500
            8   C2b C    14.2800  -17.1500
            9   C8y C    15.4700  -16.4500
            10  C8x C    16.6600  -17.1500
            11  C8x C    17.9200  -16.4500
            12  C8y C    17.9200  -15.0500
            13  C8x C    16.7300  -14.3500
            14  C8x C    15.4700  -15.0500
            15  O1a O    19.1100  -14.3500
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   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1


entry: C15043
name: --- - 2-[2-(4-Pyridinyl)-1-butenyl]phenol
formula: C15H15NO
kcf:
ATOM        17
            1   C8x C     9.2400  -16.8700
            2   N5x N     9.2400  -18.2700
            3   C8x C    10.4524  -18.9700
            4   C8x C    11.6649  -18.2700
            5   C8y C    11.6649  -16.8700
            6   C8x C    10.4524  -16.1700
            7   C2c C    12.8960  -16.1590
            8   C2b C    14.1012  -16.8547
            9   C8y C    15.2835  -16.1719
            10  C8y C    16.4775  -16.8612
            11  C8x C    17.6899  -16.1612
            12  C8x C    17.6899  -14.7612
            13  C8x C    16.4960  -14.0719
            14  C8x C    15.2835  -14.7719
            15  O1a O    16.4776  -18.2697
            16  C1b C    12.8957  -14.7701
            17  C1a C    11.6714  -14.0634
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   12  13 1
            14   13  14 2
            15    9  14 1
            16   10  15 1
            17    7  16 1
            18   16  17 1


entry: C15044
formula: C17H19NO2
name:
--- 
- 2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol
- 4-[1-[(2,3-Dimethoxyphenyl)methylene]propyl]pyridine

kcf:
ATOM        20
            1   C8x C    18.0795  -17.1156
            2   N5x N    18.0795  -18.5186
            3   C8x C    19.2945  -19.2200
            4   C8x C    20.5095  -18.5186
            5   C8y C    20.5095  -17.1156
            6   C8x C    19.2945  -16.4141
            7   C2c C    21.7432  -16.4031
            8   C2b C    22.9510  -17.1003
            9   C8y C    24.1358  -16.4160
            10  C8y C    25.3323  -17.1068
            11  C8y C    26.5472  -16.4053
            12  C8x C    26.5472  -15.0024
            13  C8x C    25.3508  -14.3116
            14  C8x C    24.1358  -15.0131
            15  O2a O    25.3324  -18.5183
            16  C1b C    21.7429  -15.0113
            17  C1a C    20.5160  -14.3031
            18  O2a O    27.7359  -17.0913
            19  C1a C    26.5643  -19.2290
            20  C1a C    28.9410  -16.3950
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   10  15 1
            17    7  16 1
            18   16  17 1
            19   11  18 1
            20   15  19 1
            21   18  20 1


entry: C15045
formula: C15H14ClN
name:
--- 
- 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol
- 4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine

kcf:
ATOM        17
            1   C8x C    16.8279  -17.1235
            2   N5x N    16.8279  -18.5272
            3   C8x C    18.0434  -19.2289
            4   C8x C    19.2590  -18.5272
            5   C8y C    19.2590  -17.1235
            6   C8x C    18.0434  -16.4217
            7   C2c C    20.4933  -16.4107
            8   C2b C    21.7016  -17.1082
            9   C8y C    22.8870  -16.4236
            10  C8x C    24.0840  -17.1147
            11  C8x C    25.2995  -16.4129
            12  C8y C    25.2995  -15.0093
            13  C8x C    24.1025  -14.3182
            14  C8x C    22.8870  -15.0201
            15  C1b C    20.4930  -15.0183
            16  C1a C    19.2655  -14.3097
            17  X   Cl   26.5019  -14.3148
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   12  13 1
            14   13  14 2
            15    9  14 1
            16    7  15 1
            17   15  16 1
            18   12  17 1


entry: C15046
name: --- - Pregna-5,16,20-triene-3beta,20-diol diacetate
formula: C25H34O4
kcf:
ATOM        29
            1   C1y C    22.4870  -18.1406
            2   C1y C    21.3683  -17.5054
            3   C1y C    23.5943  -17.4937
            4   C1x C    22.4637  -19.4109
            5   C1z C    20.2728  -18.1523
            6   C1x C    21.3624  -16.2234
            7   C1z C    23.5943  -16.2118
            8   C1x C    25.8204  -17.4996
            9   C2x C    21.3800  -20.0519
            10  C2y C    20.2728  -19.4226
            11  C1x C    19.1715  -17.5230
            12  C1a C    20.2552  -16.6780
            13  C1x C    22.4754  -15.5767
            14  C2y C    24.7189  -15.5708
            15  C2x C    25.8261  -16.2177
            16  C1x C    19.1715  -20.0636
            17  C1x C    18.0876  -18.1523
            18  C2c C    24.7189  -14.3121
            19  C1y C    18.0876  -19.4226
            20  C1a C    23.5943  -14.8118
            21  O7a O    16.8654  -20.1200
            22  C7a C    15.6470  -19.4086
            23  C1a C    14.4640  -20.0838
            24  O7a O    15.6536  -17.9902
            25  O7a O    25.9383  -13.6083
            26  C2a C    23.4859  -13.6006
            27  C7a C    27.1615  -14.3151
            28  C1a C    28.3579  -13.6254
            29  O7a O    27.1607  -15.7500
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1
            18   16  19 1
            19    7  13 1
            20    9  10 2
            21   14  15 2
            22   17  19 1
            23    7  20 1 #Up
            24   19  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   18  25 1
            29   18  26 2
            30   25  27 1
            31   27  28 1
            32   27  29 2


entry: C15047
name: --- - 11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol
formula: C21H36O2
kcf:
ATOM        23
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1z C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C1x C    21.6877  -19.2089
            10  C1y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1z C    25.1977  -14.4844
            15  C1a C    24.0255  -12.7763
            16  C1x C    26.3637  -15.1705
            17  C1x C    19.3618  -19.2150
            18  C1x C    18.2203  -17.2050
            19  C1x C    18.2203  -18.5409
            20  O1a O    20.4846  -14.4952
            21  O1a O    25.2047  -13.0900
            22  C1a C    26.5500  -14.1220
            23  C1a C    21.6695  -13.7705
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    6  20 1 #Up
            24   14  21 1 #Up
            25   14  22 1 #Down
            26    6  23 1 #Down


entry: C15048
name: --- - 7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one
formula: C16H11NO4
kcf:
ATOM        21
            1   C8y C    15.6100  -18.8300
            2   C8x C    15.6100  -20.2300
            3   C8x C    16.8224  -20.9300
            4   C8y C    18.0349  -20.2300
            5   C8y C    18.0349  -18.8300
            6   C8x C    16.8224  -18.1300
            7   C8x C    19.2473  -20.9300
            8   C8y C    20.4597  -20.2300
            9   C8y C    20.4597  -18.8300
            10  O7x O    19.2473  -18.1300
            11  O7x O    21.6573  -18.1385
            12  O7a O    14.3976  -18.1300
            13  C7a C    13.2021  -18.8204
            14  C1a C    12.0147  -18.1349
            15  O7a O    13.2020  -20.2297
            16  C8y C    21.6573  -20.9215
            17  C8x C    21.6573  -22.3297
            18  C8x C    22.8698  -23.0297
            19  C8x C    24.0822  -22.3297
            20  N5x N    24.0822  -20.9215
            21  C8x C    22.8697  -20.2215
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 2
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    8  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: C15049
name: --- - (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone - 2-Butyl-3-(4-hydroxybenzoyl)benzofuran
formula: C19H18O3
kcf:
ATOM        22
            1   C8y C    21.7890  -14.9181
            2   C8y C    19.4637  -14.9181
            3   C8y C    21.7832  -16.3076
            4   C5a C    22.8937  -14.2030
            5   C8y C    19.4519  -16.3018
            6   C8x C    18.1960  -14.2145
            7   O2x O    20.5913  -17.0112
            8   C1b C    22.9925  -17.0053
            9   C8y C    24.0449  -14.8483
            10  O5a O    22.9113  -13.0343
            11  C8x C    18.1786  -16.9879
            12  C8x C    16.9925  -14.9005
            13  C1b C    22.9925  -18.3948
            14  C8x C    23.9866  -16.1624
            15  C8x C    25.1726  -14.1796
            16  C8x C    16.9808  -16.2843
            17  C8x C    25.2076  -16.8077
            18  C8x C    26.3939  -14.8193
            19  C8y C    26.4172  -16.1333
            20  O1a O    27.5448  -16.8077
            21  C1b C    24.2102  -19.0979
            22  C1a C    24.2100  -20.4853
BOND        24
            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
            23   13  21 1
            24   21  22 1


entry: C15050
formula: C23H24O5
name:
--- 
- 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate
- 4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate

kcf:
ATOM        28
            1   C8y C    13.9811  -11.5399
            2   C8y C    13.9811  -12.9386
            3   C2y C    15.1924  -13.6381
            4   C2y C    16.4040  -12.9386
            5   C1z C    16.4040  -11.5399
            6   O2x O    15.1924  -10.8404
            7   C8x C    12.7697  -10.8404
            8   C8y C    11.5581  -11.5399
            9   C8x C    11.5581  -12.9386
            10  C8x C    12.7697  -13.6381
            11  O7a O    10.3548  -10.8453
            12  C8y C    17.6178  -13.6395
            13  C1b C    15.1922  -15.0611
            14  C8x C    17.6183  -15.0607
            15  C8x C    18.8317  -15.7607
            16  C8y C    20.0447  -15.0598
            17  C8x C    20.0442  -13.6387
            18  C8x C    18.8307  -12.9386
            19  O7a O    21.2514  -15.7560
            20  C1a C    17.1868  -10.3970
            21  C1a C    17.6171  -12.2403
            22  C7a C     9.1471  -11.5428
            23  C1a C     7.9646  -10.8603
            24  O7a O     9.1469  -12.9595
            25  C1a C    13.9828  -15.7591
            26  C7a C    22.4875  -15.0416
            27  C1a C    23.6906  -15.7356
            28  O7a O    22.4869  -13.6501
BOND        30
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   13  25 1
            28   19  26 1
            29   26  27 1
            30   26  28 2


entry: C15051
formula: C19H18O4
name:
--- 
- 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one
- 7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin

kcf:
ATOM        23
            1   C8y C    21.6111  -13.0799
            2   C8y C    21.6111  -14.4786
            3   C8y C    22.8224  -15.1781
            4   C8y C    24.0340  -14.4786
            5   C8y C    24.0340  -13.0799
            6   O7x O    22.8224  -12.3804
            7   C8x C    20.3997  -12.3804
            8   C8y C    19.1881  -13.0799
            9   C8x C    19.1881  -14.4786
            10  C8x C    20.3997  -15.1781
            11  O1a O    17.9848  -12.3853
            12  C8y C    25.2478  -15.1795
            13  C1b C    22.8222  -16.6011
            14  C8x C    25.2483  -16.6007
            15  C8x C    26.4617  -17.3007
            16  C8y C    27.6747  -16.5998
            17  C8x C    27.6742  -15.1787
            18  C8x C    26.4607  -14.4786
            19  O2a O    28.8814  -17.2960
            20  C1a C    28.8820  -18.7021
            21  C1b C    21.6128  -17.2991
            22  C1a C    21.6127  -18.6899
            23  O7x O    25.2240  -12.3928
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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22   19  20 1
            23   13  21 1
            24   21  22 1
            25    5  23 2


entry: C15052
formula: C17H14O4
name:
--- 
- 7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin
- 7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one

kcf:
ATOM        21
            1   C8y C    17.4447  -15.0005
            2   C8x C    17.4447  -16.4022
            3   C8x C    18.6586  -17.1031
            4   C8y C    19.8727  -16.4022
            5   C8y C    19.8727  -15.0005
            6   C8x C    18.6586  -14.2996
            7   C8y C    21.0866  -17.1031
            8   C8y C    22.3005  -16.4022
            9   C8y C    22.3005  -15.0005
            10  O7x O    21.0866  -14.2996
            11  C8y C    23.4997  -17.0946
            12  C8x C    23.4997  -18.5046
            13  C8x C    24.7137  -19.2055
            14  C8y C    25.9276  -18.5046
            15  C8x C    25.9276  -17.0946
            16  C8x C    24.7136  -16.3937
            17  C1a C    21.0866  -18.5049
            18  O7x O    23.4997  -14.3081
            19  O1a O    16.2307  -14.2996
            20  O2a O    27.1401  -19.2046
            21  C1a C    28.3361  -18.5139
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    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    7  17 1
            20    9  18 2
            21    1  19 1
            22   14  20 1
            23   20  21 1


entry: C15053
name: --- - 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate
formula: C23H26O4
kcf:
ATOM        27
            1   C8y C    20.4185  -15.1778
            2   C8y C    20.4185  -16.5762
            3   C2y C    21.6296  -17.2756
            4   C2y C    22.8410  -16.5762
            5   C1z C    22.8410  -15.1778
            6   O2x O    21.6296  -14.4784
            7   C8x C    19.2074  -14.4784
            8   C8y C    17.9960  -15.1778
            9   C8x C    17.9960  -16.5762
            10  C8x C    19.2074  -17.2756
            11  O7a O    16.7929  -14.4833
            12  C8y C    24.0546  -17.2770
            13  C1b C    21.6294  -18.6983
            14  C8x C    24.0551  -18.6979
            15  C8x C    25.2682  -19.3978
            16  C8y C    26.4810  -18.6970
            17  C8x C    26.4805  -17.2762
            18  C8x C    25.2672  -16.5762
            19  O2a O    27.6875  -19.3931
            20  C1a C    23.6236  -14.0351
            21  C1a C    24.0539  -15.8781
            22  C7a C    15.5854  -15.1807
            23  C1a C    14.4031  -14.4983
            24  O7a O    15.5852  -16.5971
            25  C1b C    20.4202  -19.3962
            26  C1a C    28.9234  -18.6788
            27  C1a C    20.4200  -20.7899
BOND        29
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   13  25 1
            28   19  26 1
            29   25  27 1


entry: C15054
name: --- - 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol
formula: C20H22O3
kcf:
ATOM        23
            1   C8y C    21.0416  -14.5426
            2   C8y C    21.0416  -15.9406
            3   C2y C    22.2522  -16.6397
            4   C2y C    23.4632  -15.9406
            5   C1z C    23.4632  -14.5426
            6   O2x O    22.2522  -13.8435
            7   C8x C    19.8309  -13.8435
            8   C8y C    18.6199  -14.5426
            9   C8x C    18.6199  -15.9406
            10  C8x C    19.8309  -16.6397
            11  O1a O    17.4172  -13.8484
            12  C1b C    22.2521  -18.0600
            13  C1a C    21.0455  -18.7564
            14  C8y C    24.6740  -16.6396
            15  C8x C    24.6744  -18.0596
            16  C8x C    25.8871  -18.7592
            17  C8y C    27.0993  -18.0588
            18  C8x C    27.0988  -16.6388
            19  C8x C    25.8862  -15.9392
            20  O2a O    28.3055  -18.7547
            21  C1a C    29.4962  -18.0666
            22  C1a C    24.1632  -13.3302
            23  C1a C    24.8155  -14.9050
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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    3  12 1
            14   12  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
            23   20  21 1
            24    5  22 1
            25    5  23 1


entry: C15055
name: --- - 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate
formula: C22H24O4
kcf:
ATOM        26
            1   C8y C    21.0416  -14.5426
            2   C8y C    21.0416  -15.9406
            3   C2y C    22.2522  -16.6397
            4   C2y C    23.4632  -15.9406
            5   C1z C    23.4632  -14.5426
            6   O2x O    22.2522  -13.8435
            7   C8x C    19.8309  -13.8435
            8   C8y C    18.6199  -14.5426
            9   C8x C    18.6199  -15.9406
            10  C8x C    19.8309  -16.6397
            11  O7a O    17.4172  -13.8484
            12  C8y C    24.6764  -16.6411
            13  C1b C    22.2521  -18.0619
            14  C8x C    24.6769  -18.0615
            15  C8x C    25.8896  -18.7612
            16  C8y C    27.1020  -18.0606
            17  C8x C    27.1015  -16.6403
            18  C8x C    25.8886  -15.9406
            19  O2a O    28.3081  -18.7565
            20  C1a C    24.2456  -13.4003
            21  C1a C    24.6757  -15.2427
            22  C7a C    16.2101  -14.5455
            23  C1a C    15.0282  -13.8634
            24  O7a O    16.2099  -15.9615
            25  C1a C    21.0433  -18.7596
            26  C1a C    29.5436  -18.0425
BOND        28
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   13  25 1
            28   19  26 1


entry: C15056
name: --- - 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate
formula: C20H19FO3
kcf:
ATOM        24
            1   C8y C    21.0416  -14.5426
            2   C8y C    21.0416  -15.9406
            3   C2y C    22.2522  -16.6397
            4   C2y C    23.4632  -15.9406
            5   C1z C    23.4632  -14.5426
            6   O2x O    22.2522  -13.8435
            7   C8x C    19.8309  -13.8435
            8   C8y C    18.6199  -14.5426
            9   C8x C    18.6199  -15.9406
            10  C8x C    19.8309  -16.6397
            11  O7a O    17.4172  -13.8484
            12  C8y C    24.6764  -16.6411
            13  C1a C    22.2521  -18.0619
            14  C8x C    24.6769  -18.0615
            15  C8x C    25.8896  -18.7612
            16  C8y C    27.1020  -18.0606
            17  C8x C    27.1015  -16.6403
            18  C8x C    25.8886  -15.9406
            19  X   F    28.3081  -18.7565
            20  C1a C    24.2456  -13.4003
            21  C1a C    24.6757  -15.2427
            22  C7a C    16.2101  -14.5455
            23  C1a C    15.0282  -13.8634
            24  O7a O    16.2099  -15.9615
BOND        26
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   22  23 1
            26   22  24 2


entry: C15057
name: --- - 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate
formula: C24H36O3
kcf:
ATOM        27
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1x C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C2x C    21.6877  -19.2089
            10  C2y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1y C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1x C    26.3637  -15.1705
            17  C2x C    19.3618  -19.2150
            18  C1x C    18.2203  -17.2050
            19  C2y C    18.2203  -18.5409
            20  O7a O    25.2047  -13.0900
            21  O2a O    16.9852  -19.2459
            22  C1b C    15.7966  -18.5517
            23  C1a C    14.5991  -19.2352
            24  C7a C    26.4171  -12.3981
            25  C1b C    27.6022  -13.0904
            26  C1a C    28.8015  -12.4060
            27  O7a O    26.4244  -10.9904
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 2
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   20  24 1
            28   24  25 1
            29   25  26 1
            30   24  27 2


entry: C15058
name: --- - 2alpha-Methyl-5alpha-androstane-3beta,17beta-diol
formula: C20H34O2
kcf:
ATOM        22
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1x C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C1x C    21.6877  -19.2089
            10  C1y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1y C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1x C    26.3637  -15.1705
            17  C1x C    19.3618  -19.2150
            18  C1y C    18.2203  -17.2050
            19  C1y C    18.2203  -18.5409
            20  O1a O    16.9852  -19.2459
            21  O1a O    25.2047  -13.0900
            22  C1a C    17.0026  -16.4945
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   18  22 1 #Down


entry: C15059
name: --- - 2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate
formula: C21H22O4
kcf:
ATOM        25
            1   C8y C    21.0416  -14.5426
            2   C8y C    21.0416  -15.9406
            3   C2y C    22.2522  -16.6397
            4   C2y C    23.4632  -15.9406
            5   C1z C    23.4632  -14.5426
            6   O2x O    22.2522  -13.8435
            7   C8x C    19.8309  -13.8435
            8   C8y C    18.6199  -14.5426
            9   C8x C    18.6199  -15.9406
            10  C8x C    19.8309  -16.6397
            11  O7a O    17.4172  -13.8484
            12  C8y C    24.6764  -16.6411
            13  C1a C    22.2521  -18.0619
            14  C8x C    24.6769  -18.0615
            15  C8x C    25.8896  -18.7612
            16  C8y C    27.1020  -18.0606
            17  C8x C    27.1015  -16.6403
            18  C8x C    25.8886  -15.9406
            19  O2a O    28.3081  -18.7565
            20  C1a C    24.2456  -13.4003
            21  C1a C    24.6757  -15.2427
            22  C7a C    16.2101  -14.5455
            23  C1a C    15.0282  -13.8634
            24  O7a O    16.2099  -15.9615
            25  C1a C    29.5436  -18.0425
BOND        27
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1


entry: C15060
name: --- - 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran
formula: C20H22O3
kcf:
ATOM        23
            1   C8y C    21.0416  -14.5426
            2   C8y C    21.0416  -15.9406
            3   C2y C    22.2522  -16.6397
            4   C2y C    23.4632  -15.9406
            5   C1z C    23.4632  -14.5426
            6   O2x O    22.2522  -13.8435
            7   C8x C    19.8309  -13.8435
            8   C8y C    18.6199  -14.5426
            9   C8x C    18.6199  -15.9406
            10  C8x C    19.8309  -16.6397
            11  O2a O    17.4172  -13.8484
            12  C8y C    24.6764  -16.6411
            13  C1a C    22.2521  -18.0619
            14  C8x C    24.6769  -18.0615
            15  C8x C    25.8896  -18.7612
            16  C8y C    27.1020  -18.0606
            17  C8x C    27.1015  -16.6403
            18  C8x C    25.8886  -15.9406
            19  O2a O    28.3081  -18.7565
            20  C1a C    24.2456  -13.4003
            21  C1a C    24.6757  -15.2427
            22  C1a C    16.2101  -14.5455
            23  C1a C    29.5436  -18.0425
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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   19  23 1


entry: C15061
name: --- - 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate
formula: C27H34O4
kcf:
ATOM        31
            1   C8y C    21.0416  -14.5426
            2   C8y C    21.0416  -15.9406
            3   C2y C    22.2522  -16.6397
            4   C2y C    23.4632  -15.9406
            5   C1z C    23.4632  -14.5426
            6   O2x O    22.2522  -13.8435
            7   C8x C    19.8309  -13.8435
            8   C8y C    18.6199  -14.5426
            9   C8x C    18.6199  -15.9406
            10  C8x C    19.8309  -16.6397
            11  O7a O    17.4172  -13.8484
            12  C8y C    24.6764  -16.6411
            13  C1a C    22.2521  -18.0619
            14  C8x C    24.6769  -18.0615
            15  C8x C    25.8896  -18.7612
            16  C8y C    27.1020  -18.0606
            17  C8x C    27.1015  -16.6403
            18  C8x C    25.8886  -15.9406
            19  O2a O    28.3081  -18.7565
            20  C1b C    24.2456  -13.4003
            21  C1b C    24.6757  -15.2427
            22  C7a C    16.2101  -14.5455
            23  C1a C    15.0282  -13.8634
            24  O7a O    16.2099  -15.9615
            25  C1a C    29.5436  -18.0425
            26  C1b C    25.6135  -13.5052
            27  C1b C    26.4039  -12.3500
            28  C1a C    27.7834  -12.4554
            29  C1b C    25.9058  -14.5320
            30  C1b C    27.1261  -15.2358
            31  C1a C    28.3525  -14.5265
BOND        33
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    4  12 1
            14    3  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    5  20 1
            23    5  21 1
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   20  26 1
            29   26  27 1
            30   27  28 1
            31   21  29 1
            32   29  30 1
            33   30  31 1


entry: C15062
name: --- - 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile
formula: C20H25NO2
kcf:
ATOM        23
            1   C1y C    24.0332  -16.7933
            2   C1y C    22.8605  -17.4668
            3   C1z C    24.0391  -15.4465
            4   C1x C    26.3609  -16.8226
            5   C1y C    21.6936  -16.7760
            6   C1x C    22.8605  -18.8196
            7   C1x C    22.8837  -14.7612
            8   C1z C    25.2178  -14.7845
            9   C1a C    24.0332  -14.0936
            10  C1x C    26.3790  -15.4753
            11  C8y C    20.5150  -17.4553
            12  C1x C    21.7054  -15.4288
            13  C1x C    21.6818  -19.4874
            14  C8y C    20.5092  -18.8080
            15  C8x C    19.3421  -16.7760
            16  C8x C    19.3421  -19.4815
            17  C8x C    18.1057  -17.4553
            18  C8y C    18.0995  -18.8080
            19  O1a O    25.2356  -13.3705
            20  O2a O    16.9084  -19.5140
            21  C1a C    15.7189  -18.8452
            22  C3b C    26.5701  -14.7021
            23  N3a N    27.9924  -14.6898
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 1 #Up
            23   18  20 1
            24   20  21 1
            25    8  22 1 #Down
            26   22  23 3


entry: C15063
name: --- - 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol
formula: C20H24O2
kcf:
ATOM        22
            1   C2y C    24.0332  -16.7933
            2   C2y C    22.8605  -17.4668
            3   C1z C    24.0391  -15.4465
            4   C1x C    26.3609  -16.8226
            5   C2y C    21.6936  -16.7760
            6   C1x C    22.8605  -18.8196
            7   C1x C    22.8837  -14.7612
            8   C1y C    25.2178  -14.7845
            9   C1a C    24.0332  -14.0936
            10  C1x C    26.3790  -15.4753
            11  C8y C    20.5150  -17.4553
            12  C1x C    21.7054  -15.4288
            13  C1x C    21.6818  -19.4874
            14  C8y C    20.5092  -18.8080
            15  C8x C    19.3421  -16.7760
            16  C8x C    19.3421  -19.4815
            17  C8x C    18.1057  -17.4553
            18  C8y C    18.0995  -18.8080
            19  C2x C    25.1709  -17.4882
            20  O1a O    25.2356  -13.3705
            21  O2a O    16.9084  -19.5140
            22  C1a C    15.7189  -18.8452
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Up
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12   11  14 2
            13   11  15 1
            14   14  16 1
            15   15  17 2
            16   16  18 2
            17    7  12 1
            18    8  10 1
            19   13  14 1
            20   17  18 1
            21    4  19 1
            22   19   1 2
            23    8  20 1 #Up
            24   18  21 1
            25   21  22 1


entry: C15064
name: --- - 17beta-(Hydroxymethyl)androst-4-en-3-one acetate
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1x C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C1x C    21.6877  -19.2089
            10  C2y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1y C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1x C    26.3637  -15.1705
            17  C2x C    19.3618  -19.2150
            18  C1x C    18.2203  -17.2050
            19  C5x C    18.2203  -18.5409
            20  O5x O    16.9852  -19.2459
            21  C1b C    25.2047  -13.0900
            22  O7a O    26.4171  -12.3981
            23  C7a C    27.6022  -13.0904
            24  C1a C    28.8015  -12.4060
            25  O7a O    27.5951  -14.4899
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 2


entry: C15065
name: --- - 9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione
formula: C20H27FO3
kcf:
ATOM        24
            1   C1y C    22.4870  -18.1406
            2   C1z C    21.3683  -17.5054
            3   C1y C    23.5943  -17.4937
            4   C1x C    22.4637  -19.4109
            5   C1z C    20.2728  -18.1523
            6   C1y C    21.3624  -16.2234
            7   C1z C    23.5943  -16.2118
            8   C1x C    25.8204  -17.4996
            9   C1x C    21.3800  -20.0519
            10  C2y C    20.2728  -19.4226
            11  C1x C    19.1715  -17.5230
            12  C1a C    20.2552  -16.6780
            13  C1x C    22.4754  -15.5767
            14  C1y C    24.7189  -15.5708
            15  C1x C    25.8261  -16.2177
            16  C5x C    18.0876  -18.1523
            17  C5a C    24.7189  -14.3121
            18  C2x C    18.0876  -19.4226
            19  C1a C    25.8087  -13.6945
            20  X   F    21.3683  -18.7583
            21  C1a C    23.5943  -14.8118
            22  O5x O    16.8439  -17.4364
            23  O5a O    23.4886  -13.5957
            24  O1a O    20.1454  -15.5267
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   14  17 1 #Up
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  15 1
            21   16  18 1
            22    2  20 1 #Down
            23    7  21 1 #Up
            24   18  10 2
            25   16  22 2
            26   17  23 2
            27    6  24 1 #Up


entry: C15066
name: --- - alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene
formula: C24H24O2
kcf:
ATOM        26
            1   C2c C    21.6518  -16.0563
            2   C2c C    21.6631  -17.4502
            3   C8y C    20.4328  -15.3622
            4   C8y C    22.8764  -18.1500
            5   C8x C    19.2195  -16.0563
            6   C8x C    20.4328  -13.9568
            7   C8x C    22.8764  -19.5498
            8   C8x C    24.0895  -17.4443
            9   C8x C    18.0066  -15.3622
            10  C8x C    19.2195  -13.2510
            11  C8x C    24.0954  -20.2496
            12  C8x C    25.3083  -18.1441
            13  C8y C    18.0066  -13.9568
            14  C8y C    25.3083  -19.5438
            15  C1b C    22.8731  -15.3394
            16  C1a C    24.0912  -16.0310
            17  C1b C    20.4516  -18.1566
            18  C1a C    19.2559  -17.4729
            19  O2a O    16.8027  -13.2643
            20  O2a O    26.5382  -20.2509
            21  C1b C    27.7218  -19.5645
            22  C1b C    15.6044  -13.9584
            23  C3b C    14.3831  -13.2557
            24  C3b C    28.9192  -20.2524
            25  C3a C    30.1317  -20.9524
            26  C3a C    13.1706  -12.5557
BOND        27
            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
            23   19  22 1
            24   22  23 1
            25   21  24 1
            26   24  25 3
            27   23  26 3


entry: C15067
name: --- - 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol
formula: C26H30ClNO2
kcf:
ATOM        30
            1   C8x C    15.0671  -19.1527
            2   C8x C    15.0671  -20.5415
            3   C8x C    16.2477  -21.2359
            4   C8x C    17.4284  -20.5415
            5   C8y C    17.4284  -19.1527
            6   C8x C    16.2477  -18.4582
            7   C1d C    18.6783  -18.4582
            8   C8y C    19.8589  -19.1527
            9   C1b C    17.4284  -17.7637
            10  O1a O    19.8589  -17.7637
            11  C8x C    19.8589  -20.5415
            12  C8x C    21.0396  -21.2359
            13  C8y C    22.2894  -20.5415
            14  C8x C    22.2894  -19.1527
            15  C8x C    21.0396  -18.4582
            16  C8y C    17.4110  -16.3476
            17  O2a O    23.4968  -21.2519
            18  C1b C    24.7071  -20.5663
            19  C8x C    18.6068  -15.6378
            20  C8x C    18.5897  -14.2403
            21  C8y C    17.3712  -13.5564
            22  C8x C    16.1058  -14.2662
            23  C8x C    16.1228  -15.6636
            24  C1b C    25.9238  -21.2825
            25  N1c N    27.1316  -20.5989
            26  C1b C    28.3287  -21.3039
            27  C1a C    29.5237  -20.6276
            28  X   Cl   17.3548  -12.1466
            29  C1b C    27.1437  -19.1669
            30  C1a C    28.3594  -18.4785
BOND        32
            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   18  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   21  28 1
            31   25  29 1
            32   29  30 1


entry: C15068
name: --- - 17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate
formula: C20H28O4
kcf:
ATOM        24
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1x C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C1x C    21.6877  -19.2089
            10  C1y C    20.5218  -18.5409
            11  C2x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1y C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1x C    26.3637  -15.1705
            17  O7x O    19.3618  -19.2150
            18  C2x C    18.2203  -17.2050
            19  C7x C    18.2203  -18.5409
            20  O7x O    16.9852  -19.2459
            21  O7a O    25.2047  -13.0900
            22  C7a C    26.4171  -12.3981
            23  C1a C    27.6022  -13.0904
            24  O7a O    26.4244  -10.9904
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2


entry: C15069
name: --- - 4,4'-(Butane-1,1-diyl)diphenol - 1,1-Bis(4-hydroxyphenyl)butane
formula: C16H18O2
kcf:
ATOM        18
            1   C8x C    17.2900  -17.6400
            2   C8y C    17.2900  -19.0400
            3   C8x C    18.5024  -19.7400
            4   C8x C    19.7149  -19.0400
            5   C8y C    19.7149  -17.6400
            6   C8x C    18.5024  -16.9400
            7   C1c C    20.9460  -16.9290
            8   C8y C    22.1512  -17.6247
            9   C8x C    22.1516  -19.0396
            10  C8x C    23.3642  -19.7393
            11  C8y C    24.5765  -19.0389
            12  C8x C    24.5760  -17.6239
            13  C8x C    23.3634  -16.9243
            14  O1a O    16.0776  -19.7400
            15  O1a O    25.7847  -19.7360
            16  C1b C    20.9457  -15.5401
            17  C1b C    22.1462  -14.8466
            18  C1a C    22.1461  -13.4402
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    2  14 1
            16   11  15 1
            17    7  16 1
            18   16  17 1
            19   17  18 1


entry: C15070
name: --- - 17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    24.0332  -16.7933
            2   C1y C    22.8605  -17.4668
            3   C1z C    24.0391  -15.4465
            4   C1x C    26.3609  -16.8226
            5   C1y C    21.6236  -16.7760
            6   C1x C    22.8605  -18.8196
            7   C1x C    22.8837  -14.7612
            8   C1z C    25.2178  -14.7845
            9   C1a C    24.0332  -14.0936
            10  C1x C    26.3790  -15.4753
            11  C2y C    20.5150  -17.4553
            12  C1x C    21.6354  -15.4288
            13  C1x C    21.6818  -19.4874
            14  C2y C    20.5092  -18.8080
            15  C1y C    19.3421  -16.7760
            16  C1x C    19.3421  -19.4815
            17  C1x C    18.1057  -17.4553
            18  C5x C    18.0995  -18.8080
            19  O5x O    16.9084  -19.5140
            20  O1a O    25.1656  -13.3705
            21  C1a C    19.3573  -15.4005
            22  C1a C    26.5701  -14.4221
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 2
            23    8  20 1 #Up
            24   15  21 1
            25    8  22 1 #Down


entry: C15071
name: --- - 6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione
formula: C21H31FO3
kcf:
ATOM        25
            1   C1y C    22.4870  -18.1406
            2   C1y C    21.3683  -17.5054
            3   C1y C    23.5943  -17.4937
            4   C1x C    22.4637  -19.4109
            5   C1z C    20.2728  -18.1523
            6   C1x C    21.3624  -16.2234
            7   C1z C    23.5943  -16.2118
            8   C1x C    25.8204  -17.4996
            9   C1y C    21.3800  -20.0519
            10  C1z C    20.2728  -19.4226
            11  C1x C    19.1715  -17.5230
            12  C1a C    20.2552  -16.6780
            13  C1x C    22.4754  -15.5767
            14  C1y C    24.7189  -15.5708
            15  C1x C    25.8261  -16.2177
            16  C1x C    19.1715  -20.0636
            17  C1x C    18.0876  -18.1523
            18  C5a C    24.7189  -14.3121
            19  C5x C    18.0876  -19.4226
            20  C1a C    25.8087  -13.6945
            21  O1a O    20.2669  -20.6814
            22  C1a C    23.5943  -14.8118
            23  O5x O    16.8654  -20.1200
            24  O5a O    23.4886  -13.5957
            25  X   F    21.3800  -21.4519
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24   10  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    9  25 1 #Up


entry: C15072
name: --- - 6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1x C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C1y C    21.6877  -19.2089
            10  C2y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1x C    20.5036  -16.1373
            13  C1x C    22.8415  -14.4904
            14  C1y C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1x C    26.3637  -15.1705
            17  C2x C    19.3618  -19.2150
            18  C1x C    18.2203  -17.2050
            19  C5x C    18.2203  -18.5409
            20  O5x O    16.9852  -19.2459
            21  O2x O    21.6877  -17.8565
            22  O1a O    25.2047  -13.0900
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    9  21 1 #Up
            25   12  21 1
            26   14  22 1 #Up


entry: C15073
formula: C20H23ClO2
name:
--- 
- 17alpha-Chloroethynylestradiol
- 21-Chloro-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol

kcf:
ATOM        23
            1   C1y C    22.4870  -18.1406
            2   C1y C    21.3683  -17.5054
            3   C1y C    23.5943  -17.4937
            4   C1x C    22.4637  -19.4109
            5   C8y C    20.2728  -18.1523
            6   C1x C    21.3624  -16.2234
            7   C1z C    23.5943  -16.2118
            8   C1x C    25.8204  -17.4996
            9   C1x C    21.3800  -20.0519
            10  C8y C    20.2728  -19.4226
            11  C8x C    19.1715  -17.5230
            12  C1x C    22.4754  -15.5767
            13  C1z C    24.7189  -15.5708
            14  C1x C    25.8261  -16.2177
            15  C8x C    19.1715  -20.0636
            16  C8x C    18.0876  -18.1523
            17  C8y C    18.0876  -19.4226
            18  C1a C    23.5943  -14.8118
            19  O1a O    16.8654  -20.1200
            20  O1a O    24.7189  -14.1708
            21  C3b C    25.9312  -15.2084
            22  C3b C    27.0735  -14.8461
            23  X   Cl   28.1131  -15.7956
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            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 1
            14   10  15 1
            15   11  16 2
            16   15  17 2
            17    7  12 1
            18    9  10 1
            19   13  14 1
            20   16  17 1
            21    7  18 1 #Up
            22   17  19 1
            23   13  20 1 #Up
            24   13  21 1 #Down
            25   21  22 3
            26   22  23 1


entry: C15074
name: --- - 16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one
formula: C19H27FO2
kcf:
ATOM        22
            1   C1y C    22.8475  -17.1928
            2   C1y C    21.6817  -16.5248
            3   C1y C    24.0197  -16.5126
            4   C1x C    22.8291  -18.5895
            5   C1z C    20.5218  -17.2050
            6   C1x C    21.6695  -15.1705
            7   C1z C    24.0256  -15.1584
            8   C1x C    26.3637  -16.5186
            9   C1x C    21.6877  -19.2089
            10  C2y C    20.5218  -18.5409
            11  C1x C    19.3801  -16.5491
            12  C1a C    20.5036  -15.5773
            13  C1x C    22.8415  -14.4904
            14  C1y C    25.1977  -14.4844
            15  C1a C    24.0255  -13.5463
            16  C1y C    26.3637  -15.1705
            17  C2x C    19.3618  -19.2150
            18  C1x C    18.2203  -17.2050
            19  C5x C    18.2203  -18.5409
            20  O5x O    16.9852  -19.2459
            21  X   F    27.5900  -14.4690
            22  O1a O    25.2047  -13.0900
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   16  21 1 #Down
            25   14  22 1 #Down


entry: C15075
name: --- - 3-Fluoro-1-(4-hydroxyphenyl)-1-propanone
formula: C9H9FO2
kcf:
ATOM        12
            1   C8x C    25.4800  -20.3000
            2   C8y C    25.4800  -21.7000
            3   C8x C    26.6924  -22.4000
            4   C8x C    27.9049  -21.7000
            5   C8y C    27.9049  -20.3000
            6   C8x C    26.6924  -19.6000
            7   C5a C    29.1360  -19.5890
            8   O1a O    24.2676  -22.4000
            9   C1b C    30.3412  -20.2847
            10  O5a O    29.1357  -18.2001
            11  C1b C    31.5235  -19.6019
            12  X   F    32.7175  -20.2912
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1


entry: C15076
formula: C19H18O6
name:
--- 
- 3-(4-Methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
- 5,6,7,4'-Tetramethoxyisoflavone

kcf:
ATOM        25
            1   C8y C    20.4708  -16.4246
            2   C8y C    20.4708  -17.8218
            3   C8y C    21.6809  -18.5205
            4   C8y C    22.8913  -17.8218
            5   C8x C    22.8913  -16.4246
            6   O2x O    21.6809  -15.7258
            7   C8x C    19.2606  -15.7258
            8   C8y C    18.0502  -16.4246
            9   C8y C    18.0502  -17.8218
            10  C8y C    19.2606  -18.5205
            11  O2a O    16.8213  -15.7147
            12  O2a O    16.8213  -18.5316
            13  O2a O    19.2606  -19.9179
            14  O5x O    21.6808  -19.9389
            15  C1a C    18.0263  -20.6301
            16  C1a C    15.6010  -17.8272
            17  C1a C    16.8222  -14.2802
            18  C8y C    24.1149  -18.5280
            19  C8x C    24.0456  -19.9495
            20  C8x C    25.3284  -20.6489
            21  C8y C    26.5405  -19.9483
            22  C8x C    26.5397  -18.5268
            23  C8x C    25.3269  -17.8274
            24  O2a O    27.7461  -20.6436
            25  C1a C    28.9358  -19.9558
BOND        27
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    9  12 1
            14   10  13 1
            15    3  14 2
            16   13  15 1
            17   12  16 1
            18   11  17 1
            19    4  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1


entry: C15077
name: --- - 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one - 3-(Phenylsulfonyl)acrylophenone
formula: C15H12O3S
kcf:
ATOM        19
            1   C8x C     9.6600  -11.7600
            2   C8x C     9.6600  -13.1600
            3   C8x C    10.8724  -13.8600
            4   C8x C    12.0849  -13.1600
            5   C8y C    12.0849  -11.7600
            6   C8x C    10.8724  -11.0600
            7   C5a C    13.3160  -11.0490
            8   C2b C    14.5212  -11.7447
            9   O5a O    13.3157   -9.6601
            10  C2b C    15.7035  -11.0619
            11  S4a S    16.8975  -11.7512
            12  C8y C    18.0854  -11.0652
            13  C8x C    19.2765  -11.7529
            14  C8x C    20.4890  -11.0529
            15  C8x C    20.4890   -9.6529
            16  C8x C    19.2979   -8.9652
            17  C8x C    18.0855   -9.6652
            18  O3c O    15.5675  -12.8712
            19  O3c O    18.3675  -12.9412
BOND        20
            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     7   9 2
            10    8  10 2
            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
            19   11  18 2
            20   11  19 2


entry: C15078
formula: C19H23NO3
name:
--- 
- 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime
- 3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one

kcf:
ATOM        23
            1   C1y C    24.0332  -16.7933
            2   C1y C    22.8605  -17.4668
            3   C1z C    24.0391  -15.4465
            4   C1x C    26.3609  -16.8226
            5   C1y C    21.6936  -16.7760
            6   C1x C    22.8605  -18.8196
            7   C1x C    22.8837  -14.7612
            8   C5x C    25.2178  -14.7845
            9   C1a C    24.0332  -14.0936
            10  C2y C    26.3790  -15.4753
            11  C8y C    20.5150  -17.4553
            12  C1x C    21.7054  -15.4288
            13  C1x C    21.6818  -19.4874
            14  C8y C    20.5092  -18.8080
            15  C8x C    19.3421  -16.7760
            16  C8x C    19.3421  -19.4815
            17  C8x C    18.1057  -17.4553
            18  C8y C    18.0995  -18.8080
            19  N2b N    27.6113  -14.7856
            20  O5x O    25.1656  -13.3705
            21  O2a O    16.9084  -19.5139
            22  C1a C    15.7189  -18.8452
            23  O1b O    28.7843  -15.4839
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   10  19 2
            23    8  20 2
            24   18  21 1
            25   21  22 1
            26   19  23 1


