# compounds

entry: C14607
name: --- - Testosterone decanoate - 17beta-Hydroxyandrost-4-en-3-one decanoate
formula: C29H46O3
kcf:
ATOM        32
            1   C1x C    19.2772  -18.8293
            2   C5x C    19.2772  -20.1895
            3   C2x C    20.4551  -20.8695
            4   C2y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  O7a O    26.3498  -14.7490
            20  O5x O    18.0577  -20.8938
            21  C1a C    21.6300  -17.4300
            22  C7a C    27.5334  -14.0718
            23  C1b C    28.7248  -14.7659
            24  O7a O    27.5390  -12.6703
            25  C1b C    29.9195  -14.0824
            26  C1b C    31.1017  -14.7712
            27  C1b C    32.3010  -14.0850
            28  C1b C    33.4810  -14.7724
            29  C1b C    34.6813  -14.0855
            30  C1b C    35.8609  -14.7726
            31  C1b C    37.0613  -14.0855
            32  C1a C    38.2410  -14.7726
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  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


entry: C14608
name: --- - 3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one - 6alpha-Hydroxypregnanolone
formula: C21H34O3
kcf:
ATOM        24
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1y C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1y C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  C5a C    26.3498  -14.7490
            20  O1a O    18.0577  -20.8939
            21  O1a O    22.8110  -22.2600
            22  C1a C    27.5334  -14.0717
            23  O5a O    25.1275  -14.0366
            24  C1a C    21.6300  -17.4300
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Down
            24    7  21 1 #Down
            25   19  22 1
            26   19  23 2
            27    5  24 1 #Up


entry: C14609
name: --- - 3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one - 17alpha-Hydroxypregnanolone
formula: C21H34O3
kcf:
ATOM        24
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1z C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  C5a C    26.3498  -14.7490
            20  O1a O    18.0577  -20.8938
            21  O1a O    27.6500  -15.7500
            22  C1a C    21.6300  -17.4300
            23  C1a C    27.5334  -14.0718
            24  O5a O    25.1275  -14.0366
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Down
            24   17  21 1 #Down
            25    5  22 1 #Up
            26   19  23 1
            27   19  24 2


entry: C14610
name: --- - (S)-5-Oxo-2,5-dihydrofuran-2-acetate - (+)-Muconolactone
formula: C6H6O4
kcf:
ATOM        10
            1   C1y C    15.5824  -16.2517
            2   C2x C    16.0136  -17.5836
            3   C2x C    17.4136  -17.5851
            4   C7x C    17.8477  -16.2541
            5   O7x O    16.7159  -15.4300
            6   O7x O    19.1945  -15.8181
            7   C1b C    14.2514  -15.8177
            8   C6a C    13.9637  -14.4562
            9   O6a O    12.6131  -14.0148
            10  O6a O    14.9701  -13.5528
BOND        10
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     1   7 1 #Down
            8     7   8 1
            9     8   9 2
            10    8  10 1


entry: C14611
name: --- - 1-Chloro-2-(chlorophenylmethyl)benzene
formula: C13H10Cl2
kcf:
ATOM        15
            1   C8x C     9.8700  -18.1300
            2   C8x C     9.8700  -19.5300
            3   C8x C    11.0824  -20.2300
            4   C8x C    12.2949  -19.5300
            5   C8y C    12.2949  -18.1300
            6   C8x C    11.0824  -17.4300
            7   C1c C    13.5260  -17.4190
            8   C8y C    14.7312  -18.1147
            9   C8x C    14.7316  -19.5296
            10  C8x C    15.9442  -20.2293
            11  C8x C    17.1565  -19.5289
            12  C8x C    17.1560  -18.1139
            13  C8y C    15.9434  -17.4143
            14  X   Cl   13.5257  -16.0301
            15  X   Cl   15.9432  -16.0301
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   13  15 1


entry: C14612
name: --- - Rubrophen - 4-[Bis(4-hydroxy-3-methoxyphenyl)methylene]-2-methoxy-2,5- cyclohexadien-1-one
formula: C22H20O6
kcf:
ATOM        28
            1   C2c C    18.9000  -13.0200
            2   C8y C    20.1124  -13.7200
            3   C8y C    17.6876  -13.7200
            4   C8x C    16.4921  -13.0296
            5   C8x C    15.2796  -13.7295
            6   C8y C    15.2794  -15.1295
            7   C8y C    16.4749  -15.8199
            8   C8x C    17.6874  -15.1200
            9   C8x C    20.1124  -15.1198
            10  C8x C    21.3248  -15.8198
            11  C8y C    22.5373  -15.1199
            12  C8y C    22.5373  -13.7200
            13  C8x C    21.3248  -13.0200
            14  O1a O    14.0566  -15.8354
            15  O1a O    23.7518  -15.8211
            16  O2a O    16.4748  -17.2198
            17  C1a C    15.2437  -17.9306
            18  O2a O    23.7518  -13.0188
            19  C1a C    24.9483  -13.7098
            20  C2y C    18.9000  -11.6200
            21  C2x C    20.1124  -10.9200
            22  C2x C    20.1124   -9.5200
            23  C5x C    18.9000   -8.8200
            24  C2y C    17.6876   -9.5200
            25  C2x C    17.6876  -10.9200
            26  O5x O    18.9000   -7.4200
            27  O2a O    16.4921   -8.8296
            28  C1a C    15.3047   -9.5151
BOND        30
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     2   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    2  13 1
            15    6  14 1
            16   11  15 1
            17    7  16 1
            18   16  17 1
            19   12  18 1
            20   18  19 1
            21    1  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 2
            29   24  27 1
            30   27  28 1


entry: C14613
name: --- - Allenolic acid - 6-Hydroxy-2-naphthalenepropanoic acid
formula: C13H12O3
kcf:
ATOM        16
            1   C8x C    19.7611  -22.6560
            2   C8y C    19.7611  -24.0571
            3   C8x C    20.9713  -24.7541
            4   C8x C    20.9713  -21.9520
            5   C8y C    22.1814  -22.6560
            6   C8y C    22.1755  -24.0571
            7   C8x C    23.3866  -24.7591
            8   C8x C    24.6739  -24.0674
            9   C8y C    24.6100  -22.6663
            10  C8x C    23.3986  -21.9572
            11  C1b C    25.8159  -21.9520
            12  O1a O    18.5232  -24.7724
            13  C1b C    27.0589  -22.6507
            14  C6a C    28.2727  -21.9309
            15  O6a O    29.4898  -22.6146
            16  O6a O    28.2560  -20.5102
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     5   4 1
            5     4   1 2
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   5 1
            12    9  11 1
            13    2  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2


entry: C14614
name: --- - 6-(Pentylthio)purine - 6-Amylmercaptopurine
formula: C10H14N4S
kcf:
ATOM        15
            1   C8y C    26.6000  -21.0700
            2   C8y C    27.8600  -21.7700
            3   S2a S    26.6000  -19.6700
            4   N5x N    25.4100  -21.7700
            5   C8y C    27.8600  -23.1700
            6   N4x N    29.1200  -21.3500
            7   C8x C    25.4100  -23.1700
            8   N5x N    29.1900  -23.5900
            9   N5x N    26.6000  -23.8700
            10  C8x C    29.9600  -22.4700
            11  C1b C    27.8153  -18.9749
            12  C1b C    27.8211  -17.5703
            13  C1b C    29.0129  -16.8885
            14  C1b C    28.9490  -15.4705
            15  C1a C    30.1508  -14.7023
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7   9 2
            11    8  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1


entry: C14615
name: --- - 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione
formula: C20H28O3
kcf:
ATOM        23
            1   C1x C    18.6472  -24.4292
            2   C5x C    18.6472  -25.7894
            3   C2x C    19.8251  -26.4694
            4   C2y C    21.0030  -25.7894
            5   C1z C    21.0030  -24.4292
            6   C1x C    19.8251  -23.7492
            7   C1x C    22.1809  -26.4694
            8   C1x C    23.3588  -25.7894
            9   C1y C    23.3588  -24.4292
            10  C1y C    22.1809  -23.7492
            11  C1y C    24.5367  -23.7492
            12  C1z C    24.5367  -22.3891
            13  C1x C    23.3588  -21.7091
            14  C5x C    22.1809  -22.3891
            15  C1x C    26.8924  -23.7492
            16  C1x C    26.8924  -22.3891
            17  C1z C    25.7145  -21.7091
            18  C1a C    24.5637  -21.0291
            19  O1a O    25.7197  -20.3490
            20  C1a C    27.0200  -21.3500
            21  O5x O    17.4277  -26.4938
            22  O5x O    20.9800  -21.6958
            23  C1a C    21.0000  -23.0300
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24    2  21 2
            25   14  22 2
            26    5  23 1 #Up


entry: C14616
formula: C20H33FO3
name:
--- 
- (3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol
- 9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol

kcf:
ATOM        24
            1   C1x C    18.6472  -24.4292
            2   C1y C    18.6472  -25.7894
            3   C1x C    19.8251  -26.4694
            4   C1y C    21.0030  -25.7894
            5   C1z C    21.0030  -24.4292
            6   C1x C    19.8251  -23.7492
            7   C1x C    22.1809  -26.4694
            8   C1x C    23.3588  -25.7894
            9   C1y C    23.3588  -24.4292
            10  C1z C    22.1809  -23.7492
            11  C1y C    24.5367  -23.7492
            12  C1z C    24.5367  -22.3891
            13  C1x C    23.3588  -21.7091
            14  C1y C    22.1809  -22.3891
            15  C1x C    26.8924  -23.7492
            16  C1x C    26.8924  -22.3891
            17  C1z C    25.7145  -21.7091
            18  X   F    22.1835  -25.1093
            19  C1a C    24.5637  -21.0291
            20  O1a O    25.7197  -20.3490
            21  O1a O    17.4277  -26.4938
            22  O1a O    20.9800  -21.6958
            23  C1a C    27.0200  -21.3500
            24  C1a C    21.0000  -23.0300
BOND        27
            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   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 1 #Down
            25   14  22 1 #Up
            26   17  23 1 #Down
            27    5  24 1 #Up


entry: C14617
name: --- - Chrysoidine free base - Grasan Chrysoidine
formula: C12H12N4
kcf:
ATOM        16
            1   C8y C    24.1500  -22.5400
            2   N2b N    25.3400  -23.2400
            3   C8x C    24.1500  -21.1400
            4   C8x C    22.8900  -23.2400
            5   N2b N    26.5300  -22.5400
            6   C8x C    22.8900  -20.4400
            7   C8x C    21.7000  -22.5400
            8   C8y C    27.7200  -23.3100
            9   C8x C    21.7000  -21.1400
            10  C8y C    28.9800  -22.6100
            11  C8x C    27.7200  -24.7100
            12  C8x C    30.1700  -23.3800
            13  N1a N    28.9800  -21.2100
            14  C8x C    28.9100  -25.4800
            15  C8y C    30.1700  -24.7800
            16  N1a N    31.3600  -25.4800
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   15  16 1
            16    7   9 2
            17   14  15 1


entry: C14618
formula: C21H27FO5
name:
--- 
- 6alpha-Fluoroprednisolone
- Fluprednisolone
- 6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione

kcf:
ATOM        27
            1   C2x C    27.5100  -16.3800
            2   C5x C    27.5100  -17.7100
            3   C2x C    28.7000  -18.4100
            4   C2y C    29.8900  -17.7100
            5   C1z C    29.8900  -16.3800
            6   C2x C    28.7000  -15.6800
            7   C1y C    31.1500  -18.4100
            8   C1x C    32.3400  -17.7100
            9   C1y C    32.3400  -16.3800
            10  C1y C    31.1500  -15.6800
            11  C1y C    33.6000  -15.6800
            12  C1z C    33.6000  -14.2800
            13  C1x C    32.3400  -13.5800
            14  C1y C    31.1500  -14.2800
            15  C1x C    34.9300  -16.1000
            16  C1x C    35.7000  -14.9800
            17  C1z C    34.9300  -13.8600
            18  O5x O    26.3200  -18.4100
            19  C1a C    29.8900  -14.9800
            20  O1a O    29.8900  -13.5800
            21  C1a C    33.6000  -12.8800
            22  C5a C    34.9300  -12.1100
            23  X   F    31.1500  -19.8100
            24  O5a O    36.1200  -11.4100
            25  C1b C    33.7400  -11.4100
            26  O1a O    36.2600  -13.4400
            27  O1a O    32.4800  -12.0400
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   22  24 2
            28   22  25 1
            29   17  26 1 #Down
            30   25  27 1


entry: C14619
name: --- - o-Chloroacetanilide - 2'-Chloroacetanilide - N-(2-Chlorophenyl)acetamide
formula: C8H8ClNO
kcf:
ATOM        11
            1   C8x C    20.0200  -19.4600
            2   C8x C    20.0200  -20.8600
            3   C8x C    21.2324  -21.5600
            4   C8x C    22.4449  -20.8600
            5   C8y C    22.4449  -19.4600
            6   C8y C    21.2324  -18.7600
            7   X   Cl   23.6760  -18.7490
            8   N1b N    21.2324  -17.3602
            9   C5a C    22.4280  -16.6698
            10  C1a C    23.6152  -17.3552
            11  O5a O    22.4282  -15.2603
BOND        11
            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     6   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2


entry: C14620
name: --- - 2-Acetamido-6H-dibenzo[b,d]pyran-6-one
formula: C15H11NO3
kcf:
ATOM        19
            1   C8x C     9.3800  -19.7400
            2   C8x C     9.3800  -21.1400
            3   C8x C    10.5924  -21.8400
            4   C8y C    11.8049  -21.1400
            5   C8y C    11.8049  -19.7400
            6   C8x C    10.5924  -19.0400
            7   C8y C    13.0173  -21.8400
            8   O7x O    14.2297  -21.1400
            9   C8y C    14.2297  -19.7400
            10  C8y C    13.0173  -19.0400
            11  C8x C    15.4422  -19.0400
            12  C8x C    15.4422  -17.6400
            13  C8y C    14.2297  -16.9400
            14  C8x C    13.0173  -17.6400
            15  N1b N    14.2297  -15.5401
            16  C5a C    15.4274  -14.8486
            17  C1a C    16.6155  -15.5347
            18  O5a O    15.4275  -13.4403
            19  O7x O    13.0173  -23.2400
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   13  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2
            21    7  19 2


entry: C14621
formula: C20H27FO3
name:
--- 
- 9-Fluoro-17-methyl-11-oxotestosterone
- 9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-3,11-dione

kcf:
ATOM        24
            1   C1x C    18.6472  -24.4292
            2   C5x C    18.6472  -25.7894
            3   C2x C    19.8251  -26.4694
            4   C2y C    21.0030  -25.7894
            5   C1z C    21.0030  -24.4292
            6   C1x C    19.8251  -23.7492
            7   C1x C    22.1809  -26.4694
            8   C1x C    23.3588  -25.7894
            9   C1y C    23.3588  -24.4292
            10  C1z C    22.1809  -23.7492
            11  C1y C    24.5367  -23.7492
            12  C1z C    24.5367  -22.3891
            13  C1x C    23.3588  -21.7091
            14  C5x C    22.1809  -22.3891
            15  C1x C    26.8924  -23.7492
            16  C1x C    26.8924  -22.3891
            17  C1z C    25.7145  -21.7091
            18  X   F    22.1835  -25.1093
            19  C1a C    24.5637  -21.0291
            20  O1a O    25.7197  -20.3490
            21  C1a C    21.0000  -23.0300
            22  O5x O    17.4277  -26.4938
            23  C1a C    27.0200  -21.3500
            24  O5x O    20.9800  -21.6958
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25    2  22 2
            26   17  23 1 #Down
            27   14  24 2


entry: C14622
name: --- - (E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene - (E)-Methoxy-4'-nitrostilbene
formula: C15H13NO3
kcf:
ATOM        19
            1   C8y C    28.2064  -21.0075
            2   C8x C    28.2064  -22.4108
            3   C8x C    29.4216  -23.1124
            4   C8y C    30.6370  -22.4108
            5   C8x C    30.6370  -21.0075
            6   C8x C    29.4216  -20.3059
            7   C2b C    26.9912  -20.3059
            8   C2b C    25.7929  -20.9979
            9   C8y C    24.6027  -20.3108
            10  C8x C    24.6026  -18.9028
            11  C8x C    23.3873  -18.2013
            12  C8y C    22.1720  -18.9030
            13  C8x C    22.1722  -20.3110
            14  C8x C    23.3876  -21.0125
            15  N2b N    20.9567  -18.2016 #+
            16  O3a O    19.7590  -18.8934
            17  O0  O    20.9565  -16.7979 #-
            18  O2a O    31.8617  -23.1182
            19  C1a C    33.0732  -22.4190
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     1   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 2
            18   15  17 1
            19    4  18 1
            20   18  19 1


entry: C14623
name: --- - 6-(Ethylthio)purine - 6-Ethylmercaptopurine
formula: C7H8N4S
kcf:
ATOM        12
            1   C8y C    25.2601  -21.1176
            2   C8y C    26.5229  -21.8192
            3   S2a S    25.2601  -19.7144
            4   N5x N    24.0674  -21.8192
            5   C8y C    26.5229  -23.2223
            6   N4x N    27.7858  -21.3982
            7   C8x C    24.0674  -23.2223
            8   N5x N    27.8559  -23.6433
            9   N5x N    25.2601  -23.9239
            10  C8x C    28.6276  -22.5207
            11  C1b C    26.4781  -19.0177
            12  C1a C    26.4839  -17.6100
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7   9 2
            11    8  10 2
            12    3  11 1
            13   11  12 1


entry: C14624
name: --- - Androstane-3,17-diol dipropionate - 5alpha-Androstane-3alpha,17beta-diol dipropionate
formula: C25H40O4
kcf:
ATOM        29
            1   C1x C    18.6472  -24.4292
            2   C1y C    18.6472  -25.7894
            3   C1x C    19.8251  -26.4694
            4   C1y C    21.0030  -25.7894
            5   C1z C    21.0030  -24.4292
            6   C1x C    19.8251  -23.7492
            7   C1x C    22.1809  -26.4694
            8   C1x C    23.3588  -25.7894
            9   C1y C    23.3588  -24.4292
            10  C1y C    22.1809  -23.7492
            11  C1y C    24.5367  -23.7492
            12  C1z C    24.5367  -22.3891
            13  C1x C    23.3588  -21.7091
            14  C1x C    22.1809  -22.3891
            15  C1x C    26.8924  -23.7492
            16  C1x C    26.8924  -22.3891
            17  C1y C    25.7145  -21.7091
            18  C1a C    24.5637  -21.0291
            19  O7a O    25.7197  -20.3490
            20  O7a O    17.4277  -26.4938
            21  C1a C    21.0000  -23.0300
            22  C7a C    26.9034  -19.6717
            23  C1b C    28.0948  -20.3659
            24  C1a C    29.2895  -19.6823
            25  C7a C    16.2024  -25.7870
            26  C1b C    14.9784  -26.4949
            27  C1a C    13.7517  -25.7882
            28  O7a O    16.2022  -24.3604
            29  O7a O    26.9090  -18.2703
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Down
            24    5  21 1 #Up
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   20  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 2
            32   22  29 2


entry: C14625
name: --- - 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate
formula: C24H31FO6
kcf:
ATOM        31
            1   C2x C    18.6472  -24.4292
            2   C5x C    18.6472  -25.7894
            3   C2x C    19.8251  -26.4694
            4   C2y C    21.0030  -25.7894
            5   C1z C    21.0030  -24.4292
            6   C2x C    19.8251  -23.7492
            7   C1y C    22.1809  -26.4694
            8   C1x C    23.3588  -25.7894
            9   C1y C    23.3588  -24.4292
            10  C1z C    22.1809  -23.7492
            11  C1y C    24.5367  -23.7492
            12  C1z C    24.5367  -22.3891
            13  C1x C    23.3588  -21.7091
            14  C1y C    22.1809  -22.3891
            15  C1x C    26.8924  -23.7492
            16  C1x C    26.8924  -22.3891
            17  C1z C    25.7145  -21.7091
            18  X   F    22.1835  -25.1093
            19  C1a C    24.5637  -21.0291
            20  C5a C    25.7197  -20.3490
            21  O1a O    20.9800  -21.6958
            22  C1b C    26.9034  -19.6717
            23  C1a C    21.0000  -23.0300
            24  O1a O    27.0200  -21.3500
            25  C1a C    22.1900  -27.8600
            26  O5x O    17.4277  -26.4938
            27  O5a O    24.4975  -19.6366
            28  O7a O    28.0948  -20.3659
            29  C7a C    29.2895  -19.6823
            30  C1a C    30.4718  -20.3712
            31  O7a O    29.2953  -18.2704
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   14  21 1 #Up
            25   20  22 1
            26    5  23 1 #Up
            27   17  24 1 #Down
            28    7  25 1 #Down
            29    2  26 2
            30   20  27 2
            31   22  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2


entry: C14626
name: --- - 2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene - Azo-mustard - CB 1414
formula: C18H19Cl2N3O2
kcf:
ATOM        25
            1   C8x C    16.1391  -24.7952
            2   C8x C    16.1391  -26.2000
            3   C8x C    17.3556  -26.9023
            4   C8x C    18.5721  -26.2000
            5   C8y C    18.5721  -24.7952
            6   C8y C    17.3556  -24.0929
            7   N2b N    19.8074  -24.0819
            8   N2b N    21.0166  -24.7799
            9   C8y C    22.2029  -24.0948
            10  C8y C    23.4009  -24.7864
            11  C8x C    24.6174  -24.0841
            12  C8y C    24.6174  -22.6794
            13  C8x C    23.4195  -21.9877
            14  C8x C    22.2029  -22.6901
            15  C6a C    17.3556  -22.6884
            16  O6a O    16.1222  -21.9761
            17  O6a O    18.5552  -21.9957
            18  C1a C    23.4011  -26.1997
            19  N1c N    25.8450  -21.9704
            20  C1b C    27.0581  -22.6706
            21  C1b C    25.8447  -20.5812
            22  C1b C    24.6182  -19.8733
            23  C1b C    27.0580  -24.0796
            24  X   Cl   28.2944  -24.7937
            25  X   Cl   24.6180  -18.4802
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 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    6  15 1
            17   15  16 2
            18   15  17 1
            19   10  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1
            26   22  25 1


entry: C14627
name: --- - 14alpha,17beta-Dihydroxyandrost-4-en-3-one - 14-Hydroxytestosterone
formula: C19H28O3
kcf:
ATOM        22
            1   C1x C    21.0972  -20.9992
            2   C5x C    21.0972  -22.3594
            3   C2x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C1x C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1y C    24.6309  -20.3192
            11  C1z C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C1x C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1x C    29.3424  -18.9591
            17  C1y C    28.1645  -18.2791
            18  O1a O    27.0137  -21.6793
            19  C1a C    27.0137  -17.5991
            20  O1a O    28.1697  -16.9190
            21  C1a C    23.4500  -19.6000
            22  O5x O    19.8777  -23.0638
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   11  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25    2  22 2


entry: C14628
formula: C20H30O3
name:
--- 
- 4,5alpha-Dihydro-2-(hydroxymethylene)testosterone
- 17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one

kcf:
ATOM        23
            1   C2y C    21.0972  -20.9992
            2   C5x C    21.0972  -22.3594
            3   C1x C    22.2751  -23.0394
            4   C1y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C1x C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1y C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C1x C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1x C    29.3424  -18.9591
            17  C1y C    28.1645  -18.2791
            18  C1a C    27.0137  -17.5991
            19  O1a O    28.1697  -16.9190
            20  O5x O    19.8777  -23.0638
            21  C1a C    23.4500  -19.6000
            22  C2b C    19.8649  -20.2875
            23  O1a O    18.6584  -20.9839
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    2  20 2
            24    5  21 1 #Up
            25    1  22 2
            26   22  23 1


entry: C14629
formula: C24H31FO5
name:
--- 
- Fluorometholone 17-acetate
- 9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione 17-acetate
- 6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone

kcf:
ATOM        30
            1   C2x C    26.3200  -16.3800
            2   C5x C    26.3200  -17.7100
            3   C2x C    27.5100  -18.4100
            4   C2y C    28.7000  -17.7100
            5   C1z C    28.7000  -16.3800
            6   C2x C    27.5100  -15.6800
            7   C1y C    29.9600  -18.4100
            8   C1x C    31.1500  -17.7100
            9   C1y C    31.1500  -16.3800
            10  C1z C    29.9600  -15.6800
            11  C1y C    32.3400  -15.6800
            12  C1z C    32.3400  -14.2800
            13  C1x C    31.1500  -13.5800
            14  C1y C    29.9600  -14.2800
            15  C1x C    33.6700  -16.1000
            16  C1x C    34.4400  -14.9800
            17  C1z C    33.6700  -13.8600
            18  O5x O    25.1300  -18.4100
            19  C1a C    28.7000  -14.9800
            20  O1a O    28.7000  -13.5800
            21  C1a C    32.3400  -12.8800
            22  C5a C    33.6700  -12.1100
            23  X   F    29.9600  -17.0100
            24  C1a C    29.9600  -19.8100
            25  O5a O    34.8600  -11.4100
            26  C1a C    32.4800  -11.4100
            27  O7a O    35.0700  -13.5100
            28  C7a C    36.2600  -14.2100
            29  C1a C    37.5200  -13.5100
            30  O7a O    36.2600  -15.6100
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27    7  24 1 #Down
            28   22  25 2
            29   22  26 1
            30   17  27 1 #Down
            31   27  28 1
            32   28  29 1
            33   28  30 2


entry: C14630
name: --- - 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione
formula: C22H31FO3
kcf:
ATOM        26
            1   C1x C    21.0972  -20.9992
            2   C5x C    21.0972  -22.3594
            3   C2x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C1y C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1z C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C1y C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1x C    29.3424  -18.9591
            17  C1y C    28.1645  -18.2791
            18  X   F    24.6335  -21.6793
            19  C1a C    27.0137  -17.5991
            20  C5a C    28.1697  -16.9190
            21  O1a O    23.4300  -18.2658
            22  C1a C    24.6309  -24.4300
            23  O5x O    19.8777  -23.0638
            24  C1a C    29.3534  -16.2417
            25  O5a O    26.9475  -16.2066
            26  C1a C    23.4500  -19.6000
BOND        29
            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   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   14  21 1 #Up
            25    7  22 1 #Down
            26    2  23 2
            27   20  24 1
            28   20  25 2
            29    5  26 1 #Up


entry: C14631
name: --- - 5-Androstene-3beta,16alpha-diol - 3beta,16alpha-Dihydroxy-5-androstene - Cetadiol
formula: C19H30O2
kcf:
ATOM        21
            1   C1x C    21.0972  -20.9992
            2   C1y C    21.0972  -22.3594
            3   C1x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C2x C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1y C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C1x C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1y C    29.3424  -18.9591
            17  C1x C    28.1645  -18.2791
            18  C1a C    27.0137  -17.5991
            19  O1a O    19.8777  -23.0638
            20  O1a O    30.5408  -18.2672
            21  C1a C    23.4500  -19.6000
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 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    2  19 1 #Up
            23   16  20 1 #Down
            24    5  21 1 #Up


entry: C14632
name: --- - 6alpha-Methylpregn-4-ene-3,11,20-trione - 6alpha-Methyl-11-oxoprogesterone - SKI22936
formula: C22H30O3
kcf:
ATOM        25
            1   C1x C    21.0972  -20.9992
            2   C5x C    21.0972  -22.3594
            3   C2x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C1y C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1y C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C5x C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1x C    29.3424  -18.9591
            17  C1y C    28.1645  -18.2791
            18  C1a C    27.0137  -17.5991
            19  C5a C    28.1697  -16.9190
            20  C1a C    24.6400  -24.4300
            21  O5x O    19.8777  -23.0638
            22  O5x O    23.4300  -18.2658
            23  C1a C    29.3534  -16.2417
            24  O5a O    26.9475  -16.2066
            25  C1a C    23.4500  -19.6000
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    7  20 1 #Down
            24    2  21 2
            25   14  22 2
            26   19  23 1
            27   19  24 2
            28    5  25 1 #Up


entry: C14633
name: --- - 7-Hydroxy-2-acetamidofluorene - N-(7-Hydroxy-9H-fluoren-2-yl)acetamide
formula: C15H13NO2
kcf:
ATOM        18
            1   C8y C    25.6900  -20.5800
            2   C8x C    25.6900  -19.2500
            3   C8x C    24.5700  -18.6200
            4   C8y C    23.3800  -19.2500
            5   C8y C    23.3800  -20.5800
            6   C8x C    24.5700  -21.2800
            7   C8y C    21.0700  -19.2500
            8   C8y C    21.0700  -20.5800
            9   C1x C    22.2600  -21.2800
            10  C8x C    19.8800  -18.6200
            11  C8x C    18.7600  -19.2500
            12  C8y C    18.7600  -20.5800
            13  C8x C    19.8800  -21.2800
            14  O1a O    17.5700  -21.2800
            15  N1b N    26.8800  -21.2800
            16  C5a C    28.0700  -20.5800
            17  C1a C    29.2600  -21.2800
            18  O5a O    28.0700  -19.1800
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     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    8  13 1
            16   12  14 1
            17    1  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2


entry: C14634
name: --- - Methandriol dipropionate
formula: C26H40O4
kcf:
ATOM        30
            1   C1x C    21.0972  -20.9992
            2   C1y C    21.0972  -22.3594
            3   C1x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C2x C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1y C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C1x C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1x C    29.3424  -18.9591
            17  C1z C    28.1645  -18.2791
            18  C1a C    27.0137  -17.5991
            19  O7a O    28.1697  -16.9190
            20  O7a O    19.8777  -23.0638
            21  C7a C    29.3534  -16.2417
            22  C1a C    23.4500  -19.6000
            23  C1b C    30.5448  -16.9359
            24  C1a C    29.4700  -17.9200
            25  O7a O    29.3590  -14.8403
            26  C1a C    31.7395  -16.2523
            27  C7a C    18.6524  -22.3570
            28  C1b C    17.4283  -23.0648
            29  O7a O    18.6522  -20.9304
            30  C1a C    16.2017  -22.3582
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Up
            24   19  21 1
            25    5  22 1 #Up
            26   21  23 1
            27   17  24 1 #Down
            28   21  25 2
            29   23  26 1
            30   20  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1


entry: C14635
formula: C23H32O4
name:
--- 
- 16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate
- 16alpha,17alpha-Epoxypregnenolone acetate

kcf:
ATOM        27
            1   C1x C    26.4597  -21.6009
            2   C1y C    26.4597  -22.9728
            3   C1x C    27.6478  -23.6587
            4   C2y C    28.8359  -22.9728
            5   C1z C    28.8359  -21.6009
            6   C1x C    27.6478  -20.9150
            7   C2x C    30.0240  -23.6587
            8   C1x C    31.2121  -22.9728
            9   C1y C    31.2121  -21.6009
            10  C1y C    30.0240  -20.9150
            11  C1y C    32.4002  -20.9150
            12  C1z C    32.4002  -19.5431
            13  C1x C    31.2121  -18.8572
            14  C1x C    30.0240  -19.5431
            15  C1x C    34.7762  -20.9150
            16  C1y C    34.7762  -19.5431
            17  C1z C    33.5881  -18.8572
            18  C1a C    32.4274  -18.1713
            19  C5a C    33.5934  -17.4854
            20  O2x O    34.7637  -18.4244
            21  C1a C    34.7873  -16.8022
            22  C1a C    28.8329  -20.1896
            23  O5a O    32.3606  -16.7668
            24  O7a O    25.2297  -23.6833
            25  C7a C    23.9938  -22.9704
            26  C1a C    22.7591  -23.6843
            27  O7a O    23.9936  -21.5315
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   16  20 1 #Down
            25   19  21 1
            26    5  22 1 #Up
            27   19  23 2
            28    2  24 1 #Up
            29   24  25 1
            30   25  26 1
            31   25  27 2


entry: C14636
formula: C23H29FO6
name:
--- 
- 9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione 21-acetate
- Isoflupredone acetate
- U-6013

kcf:
ATOM        30
            1   C2x C    17.7969  -18.8186
            2   C5x C    17.7969  -20.1827
            3   C2x C    18.9781  -20.8646
            4   C2y C    20.1594  -20.1827
            5   C1z C    20.1594  -18.8186
            6   C2x C    18.9781  -18.1367
            7   C1x C    21.3406  -20.8646
            8   C1x C    22.5218  -20.1827
            9   C1y C    22.5218  -18.8186
            10  C1z C    21.3406  -18.1367
            11  C1y C    23.7031  -18.1367
            12  C1z C    23.7031  -16.7728
            13  C1x C    22.5218  -16.0908
            14  C1y C    21.3406  -16.7728
            15  C1x C    26.0654  -18.1367
            16  C1x C    26.0654  -16.7728
            17  C1z C    24.8842  -16.0908
            18  X   F    21.3432  -19.5006
            19  C1a C    23.7301  -15.4089
            20  C5a C    24.8894  -14.5169
            21  C1a C    20.1564  -17.4155
            22  C1b C    26.0765  -13.8377
            23  O1a O    20.1363  -16.0775
            24  O7a O    27.2712  -14.5338
            25  O1a O    26.1934  -15.7307
            26  O5x O    16.5739  -20.8891
            27  O5a O    23.6638  -13.8025
            28  C7a C    28.4693  -13.8483
            29  C1a C    29.6550  -14.5391
            30  O7a O    28.4751  -12.4324
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25   20  22 1
            26   14  23 1 #Up
            27   22  24 1
            28   17  25 1 #Down
            29    2  26 2
            30   20  27 2
            31   24  28 1
            32   28  29 1
            33   28  30 2


entry: C14637
name: --- - 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone
formula: C21H24O4
kcf:
ATOM        25
            1   C1x C    21.0972  -20.9992
            2   C5x C    21.0972  -22.3594
            3   C2x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C1x C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1y C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C5x C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1y C    29.3424  -18.9591
            17  C2y C    28.1645  -18.2791
            18  C1a C    27.0137  -17.5991
            19  C1a C    23.4500  -19.6000
            20  O5x O    19.8777  -23.0638
            21  O5x O    23.4300  -18.2658
            22  O7x O    30.5549  -18.2590
            23  C7x C    30.5548  -16.8590
            24  C2x C    28.1645  -16.8791
            25  O7x O    31.5175  -15.8876
BOND        29
            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   14  21 2
            25   16  22 1
            26   22  23 1
            27   23  24 1
            28   17  24 2
            29   23  25 2


entry: C14638
formula: C21H29FO6
name:
--- 
- 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene- 3,20-dione
- 9alpha-Fluoro-16alpha-hydroxyhydrocortisone

kcf:
ATOM        28
            1   C1x C    21.0972  -20.9992
            2   C5x C    21.0972  -22.3594
            3   C2x C    22.2751  -23.0394
            4   C2y C    23.4530  -22.3594
            5   C1z C    23.4530  -20.9992
            6   C1x C    22.2751  -20.3192
            7   C1x C    24.6309  -23.0394
            8   C1x C    25.8088  -22.3594
            9   C1y C    25.8088  -20.9992
            10  C1z C    24.6309  -20.3192
            11  C1y C    26.9867  -20.3192
            12  C1z C    26.9867  -18.9591
            13  C1x C    25.8088  -18.2791
            14  C1y C    24.6309  -18.9591
            15  C1x C    29.3424  -20.3192
            16  C1y C    29.3424  -18.9591
            17  C1z C    28.1645  -18.2791
            18  X   F    24.6335  -21.6793
            19  C1a C    27.0137  -17.5991
            20  C5a C    28.1697  -16.9190
            21  C1a C    23.4500  -19.6000
            22  O1a O    23.4300  -18.2658
            23  O1a O    30.6108  -18.6172
            24  C1b C    29.3534  -16.2417
            25  O1a O    29.1200  -17.6400
            26  O1a O    30.5448  -16.9359
            27  O5x O    19.8777  -23.0638
            28  O5a O    26.9475  -16.2066
BOND        31
            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   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25   14  22 1 #Up
            26   16  23 1 #Down
            27   20  24 1
            28   17  25 1 #Down
            29   24  26 1
            30    2  27 2
            31   20  28 2


entry: C14639
name: --- - 2-Indanone oxime - 1,3-Dihydro-2H-inden-2-one oxime
formula: C9H9NO
kcf:
ATOM        11
            1   C8x C    21.8866  -19.2340
            2   C8x C    21.8866  -20.6332
            3   C8x C    23.0982  -21.3327
            4   C8y C    24.3099  -20.6332
            5   C8y C    24.3099  -19.2340
            6   C8x C    23.0982  -18.5345
            7   C1x C    25.6406  -21.0655
            8   C2y C    26.4630  -19.9336
            9   C1x C    25.6406  -18.8017
            10  N2b N    27.8329  -19.9336
            11  O1b O    28.5519  -18.6871
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1


entry: C14640
name: --- - Estradiol 17beta-cyclopentylpropionate - Estradiol cypionate
formula: C26H36O3
kcf:
ATOM        29
            1   C8x C    23.4663  -17.3715
            2   C8y C    23.4663  -18.7725
            3   C8x C    24.6796  -19.4729
            4   C8y C    25.8927  -18.7725
            5   C8y C    25.8927  -17.3715
            6   C8x C    24.6796  -16.6711
            7   C1x C    27.1059  -19.4729
            8   C1x C    28.3192  -18.7725
            9   C1y C    28.3192  -17.3715
            10  C1y C    27.1059  -16.6711
            11  C1y C    29.5325  -16.6711
            12  C1z C    29.5325  -15.2701
            13  C1x C    28.3192  -14.5697
            14  C1x C    27.1059  -15.2701
            15  C1x C    30.8648  -17.1040
            16  C1x C    31.6883  -15.9707
            17  C1y C    30.8648  -14.8372
            18  O1a O    22.2531  -19.4729
            19  C1a C    29.5325  -13.8692
            20  O7a O    30.8648  -13.4363
            21  C7a C    32.0914  -12.7279
            22  C1b C    33.3053  -13.4283
            23  C1b C    34.4844  -12.7473
            24  C1y C    35.6813  -13.4382
            25  O7a O    32.0910  -11.3470
            26  C1x C    36.1126  -14.7718
            27  C1x C    37.5203  -14.7729
            28  C1x C    37.9564  -13.4344
            29  C1x C    36.8181  -12.6061
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    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 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1


entry: C14641
name: --- - Cholesteryl oleate - Cholest-5-en-3-beta-yl oleate - Cholesteryl cis-9-octadecenoate
formula: C45H78O2
kcf:
ATOM        47
            1   C1y C    36.9140  -20.5169
            2   C1y C    35.7399  -21.1945
            3   C1z C    36.9140  -19.1618
            4   C1x C    39.2620  -20.5169
            5   C1y C    34.5717  -20.5169
            6   C1x C    35.7340  -22.5496
            7   C1y C    38.0997  -18.4843
            8   C1x C    35.7399  -18.4843
            9   C1a C    36.9080  -17.8067
            10  C1x C    39.2620  -19.1618
            11  C1z C    33.3860  -21.1945
            12  C1x C    34.5717  -19.1618
            13  C2x C    34.5717  -23.2272
            14  C1c C    38.0997  -17.1292
            15  C2y C    33.3860  -22.5496
            16  C1x C    32.2179  -20.5169
            17  C1a C    33.3743  -19.8394
            18  C1b C    39.2971  -16.4399
            19  C1a C    36.8963  -16.4342
            20  C1x C    32.2179  -23.2272
            21  C1x C    31.0438  -21.1945
            22  C1b C    40.4945  -17.1349
            23  C1y C    31.0438  -22.5496
            24  C1b C    41.6919  -16.4399
            25  O7a O    29.8581  -23.2272
            26  C1c C    42.8951  -17.1349
            27  C1a C    44.0925  -16.4457
            28  C1a C    42.8893  -18.5193
            29  C7a C    28.6783  -22.5388
            30  C1b C    27.4787  -23.2243
            31  C1b C    26.2996  -22.5365
            32  C1b C    25.0981  -23.2233
            33  C1b C    23.9198  -22.5361
            34  C1b C    22.7180  -23.2231
            35  C1b C    21.5398  -22.5361
            36  C1b C    20.3380  -23.2232
            37  C2b C    19.1597  -22.5363
            38  C2b C    17.7800  -22.5400
            39  C1b C    16.5900  -23.2400
            40  C1b C    15.3719  -22.5499
            41  C1b C    14.1905  -23.2450
            42  C1b C    12.9851  -22.5620
            43  C1b C    11.8139  -23.2509
            44  C1b C    10.6035  -22.5649
            45  C1b C     9.3834  -23.2829
            46  C1a C     8.1743  -22.5984
            47  O7a O    28.6846  -21.1401
BOND        50
            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    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   25  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   29  47 2


entry: C14642
formula: C25H32O4
name:
--- 
- Melengestrol acetate
- 17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione acetate
- 17alpha-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione

kcf:
ATOM        29
            1   C1x C    20.6833  -20.0040
            2   C5x C    20.6833  -21.3284
            3   C2x C    21.8301  -21.9905
            4   C2y C    22.9769  -21.3284
            5   C1z C    22.9769  -20.0040
            6   C1x C    21.8301  -19.3420
            7   C2y C    24.1238  -21.9905
            8   C2x C    25.2706  -21.3284
            9   C1y C    25.2706  -20.0040
            10  C1y C    24.1238  -19.3420
            11  C1y C    26.4175  -19.3420
            12  C1z C    26.4175  -18.0178
            13  C1x C    25.2706  -17.3558
            14  C1x C    24.1238  -18.0178
            15  C1x C    28.7110  -19.3420
            16  C2y C    28.7110  -18.0178
            17  C1z C    27.5641  -17.3558
            18  C1a C    26.4438  -16.6936
            19  C1a C    22.9739  -18.6417
            20  C1a C    24.1238  -23.3436
            21  O5x O    19.4958  -22.0143
            22  C5a C    27.5642  -16.0126
            23  O5a O    28.7499  -15.3280
            24  C1a C    26.4140  -15.3483
            25  C2a C    29.8883  -17.3378
            26  O7a O    29.8785  -15.9397
            27  C7a C    31.2272  -15.9397
            28  O7a O    31.9043  -17.1126
            29  C1a C    31.8997  -14.7748
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    7  20 1
            24    2  21 2
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   16  25 2
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 2
            32   27  29 1


entry: C14643
name: --- - Medrysone - 11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione
formula: C22H32O3
kcf:
ATOM        25
            1   C1x C    22.1651  -19.7569
            2   C5x C    22.1651  -21.1183
            3   C2x C    23.3439  -21.7988
            4   C2y C    24.5228  -21.1183
            5   C1z C    24.5228  -19.7569
            6   C1x C    23.3439  -19.0763
            7   C1y C    25.7017  -21.7988
            8   C1x C    26.8806  -21.1183
            9   C1y C    26.8806  -19.7569
            10  C1y C    25.7017  -19.0763
            11  C1y C    28.0595  -19.0763
            12  C1z C    28.0595  -17.7151
            13  C1x C    26.8806  -17.0346
            14  C1y C    25.7017  -17.7151
            15  C1x C    30.4171  -19.0763
            16  C1x C    30.4171  -17.7151
            17  C1y C    29.2383  -17.0346
            18  C1a C    28.0865  -16.3539
            19  C5a C    29.2435  -15.6733
            20  C1a C    24.5198  -18.3565
            21  O1a O    24.4988  -17.0207
            22  C1a C    25.7017  -23.1897
            23  O5x O    20.9444  -21.8233
            24  C1a C    30.4276  -14.9957
            25  O5a O    28.0193  -14.9597
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   14  21 1 #Up
            25    7  22 1 #Down
            26    2  23 2
            27   19  24 1
            28   19  25 2


entry: C14644
name: --- - 4-Bromophenylthiourea - N-p-Bromophenylthiourea
formula: C7H7BrN2S
kcf:
ATOM        11
            1   C8x C    12.8100  -18.2000
            2   C8y C    12.8100  -19.6000
            3   C8x C    14.0224  -20.3000
            4   C8x C    15.2349  -19.6000
            5   C8y C    15.2349  -18.2000
            6   C8x C    14.0224  -17.5000
            7   X   Br   11.5976  -20.3000
            8   N1b N    16.4660  -17.4890
            9   C2c C    17.6712  -18.1847
            10  N1a N    18.8535  -17.5019
            11  S0  S    17.6716  -19.5996
BOND        11
            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    9  11 2


entry: C14645
name: --- - Estradiol-17-phenylpropionate - Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate
formula: C27H32O3
kcf:
ATOM        30
            1   C8x C    21.0980  -20.9999
            2   C8y C    21.0980  -22.3602
            3   C8x C    22.2759  -23.0402
            4   C8y C    23.4538  -22.3602
            5   C8y C    23.4538  -20.9999
            6   C8x C    22.2759  -20.3199
            7   C1x C    24.6318  -23.0402
            8   C1x C    25.8097  -22.3602
            9   C1y C    25.8097  -20.9999
            10  C1y C    24.6318  -20.3199
            11  C1y C    26.9877  -20.3199
            12  C1z C    26.9877  -18.9598
            13  C1x C    25.8097  -18.2798
            14  C1x C    24.6318  -18.9598
            15  C1x C    29.3434  -20.3199
            16  C1x C    29.3434  -18.9598
            17  C1y C    28.1655  -18.2798
            18  C1a C    27.0147  -17.5997
            19  O7a O    28.1707  -16.9196
            20  O1a O    19.8783  -23.0647
            21  C7a C    29.3539  -16.2426
            22  C1b C    30.5445  -16.9364
            23  O7a O    29.3595  -14.8403
            24  C1b C    31.7396  -16.2526
            25  C8y C    32.9217  -16.9413
            26  C8x C    32.9161  -18.3399
            27  C8x C    34.1258  -19.0447
            28  C8x C    35.3410  -18.3495
            29  C8x C    35.3465  -16.9509
            30  C8x C    34.1369  -16.2461
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1
            24   19  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1


entry: C14646
name: --- - Pregna-4,11-diene-3,20-dione - 11-Dehydroprogesterone
formula: C21H28O2
kcf:
ATOM        23
            1   C1x C    21.0980  -20.9999
            2   C5x C    21.0980  -22.3602
            3   C2x C    22.2759  -23.0402
            4   C2y C    23.4538  -22.3602
            5   C1z C    23.4538  -20.9999
            6   C1x C    22.2759  -20.3199
            7   C1x C    24.6318  -23.0402
            8   C1x C    25.8097  -22.3602
            9   C1y C    25.8097  -20.9999
            10  C1y C    24.6318  -20.3199
            11  C1y C    26.9877  -20.3199
            12  C1z C    26.9877  -18.9598
            13  C2x C    25.8097  -18.2798
            14  C2x C    24.6318  -18.9598
            15  C1x C    29.3434  -20.3199
            16  C1x C    29.3434  -18.9598
            17  C1y C    28.1655  -18.2798
            18  C1a C    27.0147  -17.5997
            19  C5a C    28.1707  -16.9196
            20  C1a C    23.4508  -19.6007
            21  O5x O    19.8783  -23.0647
            22  C1a C    29.3539  -16.2426
            23  O5a O    26.9475  -16.2066
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            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    2  21 2
            25   19  22 1
            26   19  23 2


entry: C14647
name: --- - Braxoron - 9alpha-Bromo-11-oxoprogesterone - 9alpha-Bromopregn-4-ene-3,11,20-trione
formula: C21H27BrO3
kcf:
ATOM        25
            1   C1x C    21.0980  -20.9999
            2   C5x C    21.0980  -22.3602
            3   C2x C    22.2759  -23.0402
            4   C2y C    23.4538  -22.3602
            5   C1z C    23.4538  -20.9999
            6   C1x C    22.2759  -20.3199
            7   C1x C    24.6318  -23.0402
            8   C1x C    25.8097  -22.3602
            9   C1y C    25.8097  -20.9999
            10  C1z C    24.6318  -20.3199
            11  C1y C    26.9877  -20.3199
            12  C1z C    26.9877  -18.9598
            13  C1x C    25.8097  -18.2798
            14  C5x C    24.6318  -18.9598
            15  C1x C    29.3434  -20.3199
            16  C1x C    29.3434  -18.9598
            17  C1y C    28.1655  -18.2798
            18  X   Br   24.6344  -21.6801
            19  C1a C    27.0147  -17.5997
            20  C5a C    28.1707  -16.9196
            21  C1a C    23.4508  -19.6007
            22  O5x O    23.4299  -18.2659
            23  O5x O    19.8783  -23.0647
            24  C1a C    29.3539  -16.2426
            25  O5a O    26.9475  -16.2066
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25   14  22 2
            26    2  23 2
            27   20  24 1
            28   20  25 2


entry: C14648
formula: C23H31ClO4
name:
--- 
- 6alpha-Chloro-17-acetoxyprogesterone
- 6alpha-Chloro-17-hydroxypregn-4-ene-3,20-dione acetate

kcf:
ATOM        28
            1   C1x C    21.0980  -20.9999
            2   C5x C    21.0980  -22.3602
            3   C2x C    22.2759  -23.0402
            4   C2y C    23.4538  -22.3602
            5   C1z C    23.4538  -20.9999
            6   C1x C    22.2759  -20.3199
            7   C1y C    24.6318  -23.0402
            8   C1x C    25.8097  -22.3602
            9   C1y C    25.8097  -20.9999
            10  C1y C    24.6318  -20.3199
            11  C1y C    26.9877  -20.3199
            12  C1z C    26.9877  -18.9598
            13  C1x C    25.8097  -18.2798
            14  C1x C    24.6318  -18.9598
            15  C1x C    29.3434  -20.3199
            16  C1x C    29.3434  -18.9598
            17  C1z C    28.1655  -18.2798
            18  C1a C    27.0147  -17.5997
            19  C5a C    28.1707  -16.9196
            20  C1a C    23.4508  -19.6007
            21  O5x O    19.8783  -23.0647
            22  C1a C    29.3539  -16.2426
            23  O5a O    26.9475  -16.2066
            24  X   Cl   24.6318  -24.4300
            25  O7a O    29.3300  -17.5700
            26  C7a C    30.5587  -18.2410
            27  C1a C    31.7634  -17.5064
            28  O7a O    30.5922  -19.6700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24    2  21 2
            25   19  22 1
            26   19  23 2
            27    7  24 1 #Down
            28   17  25 1 #Down
            29   25  26 1
            30   26  27 1
            31   26  28 2


entry: C14649
name: --- - 15alpha-Hydroxytestosterone - 15alpha,17beta-Dihydroxyandrost-4-en-3-one
formula: C19H28O3
kcf:
ATOM        22
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1y C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  O5x O    19.8448  -23.4274
            22  O1a O    30.3212  -21.7087
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24    2  21 2
            25   15  22 1 #Down


entry: C14650
name: --- - 3-Hydroxyestra-1,3,5(10),6-tetraen-17-one - 6-Dehydroestrone
formula: C18H20O2
kcf:
ATOM        20
            1   C8x C    21.0487  -21.3705
            2   C8y C    21.0487  -22.7321
            3   C8x C    22.2278  -23.4128
            4   C8y C    23.4068  -22.7321
            5   C8y C    23.4068  -21.3705
            6   C8x C    22.2278  -20.6898
            7   C2x C    24.5860  -23.4128
            8   C2x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C5x C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O5x O    28.1283  -17.2862
            20  O1a O    19.8448  -23.4274
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1


entry: C14651
formula: C23H30O5
name:
--- 
- 16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate
- 16,17-Epoxydeoxycorticosterone acetate

kcf:
ATOM        28
            1   C1x C    19.8378  -22.0493
            2   C5x C    19.8378  -23.4095
            3   C2x C    21.0157  -24.0895
            4   C2y C    22.1935  -23.4095
            5   C1z C    22.1935  -22.0493
            6   C1x C    21.0157  -21.3692
            7   C1x C    23.3716  -24.0895
            8   C1x C    24.5494  -23.4095
            9   C1y C    24.5494  -22.0493
            10  C1y C    23.3716  -21.3692
            11  C1y C    25.7274  -21.3692
            12  C1z C    25.7274  -20.0092
            13  C1x C    24.5494  -19.3292
            14  C1x C    23.3716  -20.0092
            15  C1x C    28.0831  -21.3692
            16  C1y C    28.0831  -20.0092
            17  C1z C    26.9051  -19.3292
            18  C1a C    25.7544  -18.6491
            19  C5a C    26.9103  -17.9690
            20  C1a C    22.1905  -20.6500
            21  C1b C    28.0936  -17.2920
            22  O2x O    28.1108  -18.6022
            23  O5x O    18.6351  -24.1041
            24  O5a O    25.7122  -17.2711
            25  O7a O    29.3066  -17.9988
            26  C7a C    30.5264  -17.3012
            27  C1a C    31.7460  -18.0123
            28  O7a O    30.5317  -15.8752
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25   17  22 1 #Down
            26   16  22 1 #Down
            27    2  23 2
            28   19  24 2
            29   21  25 1
            30   25  26 1
            31   26  27 1
            32   26  28 2


entry: C14652
formula: C20H28O2
name:
--- 
- 19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol
- 17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol

kcf:
ATOM        22
            1   C1x C    21.0487  -21.3705
            2   C1y C    21.0487  -22.7321
            3   C1x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C2y C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  O1a O    19.8448  -23.4274
            21  C3b C    29.6800  -18.1300
            22  C3a C    31.0100  -17.7800
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Down
            24   17  21 1 #Down
            25   21  22 3


entry: C14653
name: --- - Descinolone acetonide - 21-Deoxytriamcinoline acetonide
formula: C24H31FO5
kcf:
ATOM        30
            1   C2x C    23.4492  -16.4343
            2   C5x C    23.4492  -17.8220
            3   C2x C    24.6510  -18.5158
            4   C2y C    25.8528  -17.8220
            5   C1z C    25.8528  -16.4343
            6   C2x C    24.6510  -15.7404
            7   C1x C    27.0545  -18.5158
            8   C1x C    28.2563  -17.8220
            9   C1y C    28.2563  -16.4343
            10  C1z C    27.0545  -15.7404
            11  C1y C    29.4581  -15.7404
            12  C1z C    29.4581  -14.3527
            13  C1x C    28.2563  -13.6589
            14  C1y C    27.0545  -14.3527
            15  C1x C    30.7779  -16.1692
            16  C1y C    31.5936  -15.0466
            17  C1z C    30.7779  -13.9239
            18  O2x O    32.9134  -14.6178
            19  C1z C    32.9134  -13.2301
            20  O2x O    31.5936  -12.8012
            21  O5x O    22.2475  -18.5158
            22  C1a C    25.8528  -15.0466
            23  O1a O    25.8548  -13.6601
            24  C1a C    29.4581  -12.9650
            25  C5a C    30.0147  -12.1893
            26  O5a O    31.2303  -11.4872
            27  C1a C    28.8378  -11.5100
            28  X   F    27.0545  -17.1281
            29  C1a C    34.0117  -12.4319
            30  C1a C    34.1324  -13.8515
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1 #Down
            22   18  19 1
            23   19  20 1
            24   17  20 1 #Down
            25    2  21 2
            26    5  22 1 #Up
            27   14  23 1 #Up
            28   12  24 1 #Up
            29   17  25 1 #Up
            30   25  26 2
            31   25  27 1
            32   10  28 1 #Down
            33   19  29 1
            34   19  30 1


entry: C14654
name: --- - 12alpha-Hydroxyprogesterone - 12alpha-Hydroxy-4-pregnene-3,20-dione
formula: C21H30O3
kcf:
ATOM        24
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1y C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.6870
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  O5x O    19.8448  -23.4274
            23  O5a O    26.9290  -16.5875
            24  O1a O    24.4351  -17.8500
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   19  23 2
            27   13  24 1 #Down


entry: C14655
name: --- - 17,17-Dimethyl-18-norandrosta-4,13-dien-3-one
formula: C20H28O
kcf:
ATOM        21
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C2y C    26.9442  -20.6898
            12  C2y C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    23.4038  -19.9699
            19  O5x O    19.8448  -23.4274
            20  C1a C    27.1600  -17.6400
            21  C1a C    29.1200  -17.6400
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            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    5  18 1 #Up
            22    2  19 2
            23   17  20 1
            24   17  21 1


entry: C14656
name: --- - 3-Hydroxy-2-acetamidofluorene - N-(3-Hydroxy-2-fluorenyl)acetamide
formula: C15H13NO2
kcf:
ATOM        18
            1   C8y C    27.5140  -20.5693
            2   C8y C    27.5140  -19.2354
            3   C8x C    26.3908  -18.6036
            4   C8y C    25.1973  -19.2354
            5   C8y C    25.1973  -20.5693
            6   C8x C    26.3908  -21.2713
            7   C8y C    22.8807  -19.2354
            8   C8y C    22.8807  -20.5693
            9   C1x C    24.0741  -21.2713
            10  C8x C    21.6873  -18.6036
            11  C8x C    20.5640  -19.2354
            12  C8x C    20.5640  -20.5693
            13  C8x C    21.6873  -21.2713
            14  N1b N    28.7074  -21.2713
            15  C5a C    29.9008  -20.5693
            16  C1a C    31.0943  -21.2713
            17  O5a O    29.9008  -19.1652
            18  O1a O    28.7132  -18.2542
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     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    8  13 1
            16    1  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 2
            20    2  18 1


entry: C14657
name: --- - 2,3-Diphenyl-1-indanone - 2,3-Diphenyl-1H-inden-1-one - 2,3-Diphenylindone
formula: C21H14O
kcf:
ATOM        22
            1   C8x C    19.3900  -18.0600
            2   C8x C    19.3900  -19.4600
            3   C8x C    20.6024  -20.1600
            4   C8y C    21.8149  -19.4600
            5   C8y C    21.8149  -18.0600
            6   C8x C    20.6024  -17.3600
            7   C5x C    23.1464  -19.8926
            8   C2y C    23.9693  -18.7600
            9   C2y C    23.1464  -17.6274
            10  O5x O    23.5775  -21.2194
            11  C8y C    25.3400  -18.7600
            12  C8x C    26.0400  -19.9724
            13  C8x C    27.4400  -19.9724
            14  C8x C    28.1400  -18.7600
            15  C8x C    27.4400  -17.5476
            16  C8x C    26.0400  -17.5476
            17  C8y C    23.5775  -16.3006
            18  C8x C    24.9569  -16.0074
            19  C8x C    25.3895  -14.6760
            20  C8x C    24.4528  -13.6356
            21  C8x C    23.0734  -13.9287
            22  C8x C    22.6408  -15.2602
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 2
            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    9  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1


entry: C14658
name: --- - Pregnenolone acetate - 3beta-Hydroxypregn-5-en-20-one acetate
formula: C23H34O3
kcf:
ATOM        26
            1   C1x C    21.0487  -21.3705
            2   C1y C    21.0487  -22.7321
            3   C1x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C2x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  O7a O    19.8448  -23.4274
            23  O5a O    26.9290  -16.5875
            24  C7a C    18.6166  -22.7180
            25  C1a C    17.3929  -23.4239
            26  O7a O    18.6171  -21.3500
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 1 #Up
            26   19  23 2
            27   22  24 1
            28   24  25 1
            29   24  26 2


entry: C14660
name: --- - Carbestrol - 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid
formula: C17H22O3
kcf:
ATOM        20
            1   C8x C    17.2900  -18.0600
            2   C8y C    17.2900  -19.4600
            3   C8x C    18.5024  -20.1600
            4   C8x C    19.7149  -19.4600
            5   C8y C    19.7149  -18.0600
            6   C8x C    18.5024  -17.3600
            7   C2y C    20.9460  -17.3490
            8   C2y C    22.1512  -18.0447
            9   C1y C    23.3635  -17.3446
            10  C1y C    23.3635  -15.9446
            11  C1x C    22.1583  -15.2489
            12  C1x C    20.9459  -15.9490
            13  O2a O    16.0776  -20.1600
            14  C1a C    14.8821  -19.4696
            15  C1b C    22.1516  -19.4596
            16  C1a C    23.3405  -20.1459
            17  C1a C    24.5951  -18.0554
            18  C6a C    24.5814  -15.2412
            19  O6a O    25.7934  -15.9407
            20  O6a O    24.5811  -13.8600
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 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    2  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18    9  17 1
            19   10  18 1
            20   18  19 1
            21   18  20 2


entry: C14661
formula: C21H30O2
name:
--- 
- 3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol
- 17alpha-Ethyl-17beta-estradiol 3-methyl ether

kcf:
ATOM        23
            1   C8x C    21.0487  -21.3705
            2   C8y C    21.0487  -22.7321
            3   C8x C    22.2278  -23.4128
            4   C8y C    23.4068  -22.7321
            5   C8y C    23.4068  -21.3705
            6   C8x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O2a O    19.8448  -23.4274
            20  C1a C    18.6166  -22.7180
            21  O1a O    28.1227  -17.2201
            22  C1b C    29.3300  -17.9200
            23  C1a C    30.5555  -18.5969
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    2  19 1
            23   19  20 1
            24   17  21 1 #Up
            25   17  22 1 #Down
            26   22  23 1


entry: C14662
name: --- - (E)-4-Nitrostilbene - trans-p-Nitrostilbene
formula: C14H11NO2
kcf:
ATOM        17
            1   C8y C    28.4200  -33.1800
            2   C8x C    28.4200  -34.5800
            3   C8x C    29.6324  -35.2800
            4   C8x C    30.8449  -34.5800
            5   C8x C    30.8449  -33.1800
            6   C8x C    29.6324  -32.4800
            7   C2b C    27.2076  -32.4800
            8   C2b C    26.0121  -33.1704
            9   C8y C    24.8247  -32.4849
            10  C8x C    24.8246  -31.0802
            11  C8x C    23.6121  -30.3803
            12  C8y C    22.3997  -31.0804
            13  C8x C    22.3999  -32.4851
            14  C8x C    23.6124  -33.1850
            15  N2b N    21.1872  -30.3806 #+
            16  O3a O    19.9923  -31.0708
            17  O0  O    21.1870  -28.9802 #-
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     1   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 2
            18   15  17 1


entry: C14663
name: --- - Testosterone isocaproate - 17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate
formula: C25H38O3
kcf:
ATOM        28
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O7a O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C7a C    29.3127  -16.6085
            22  O5x O    19.8448  -23.4274
            23  C1b C    30.5270  -17.3160
            24  O7a O    29.3180  -15.1901
            25  C1b C    31.7480  -16.6177
            26  C1c C    32.9687  -17.3295
            27  C1a C    34.1719  -16.6421
            28  C1a C    32.9624  -18.7600
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   21  23 1
            27   21  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1


entry: C14664
name: --- - 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide
formula: C24H33FO6
kcf:
ATOM        31
            1   C1x C    20.3517  -22.0723
            2   C5x C    20.3517  -23.4296
            3   C2x C    21.5271  -24.1081
            4   C2y C    22.7023  -23.4296
            5   C1z C    22.7023  -22.0723
            6   C1x C    21.5271  -21.3937
            7   C1x C    23.8778  -24.1081
            8   C1x C    25.0530  -23.4296
            9   C1y C    25.0530  -22.0723
            10  C1z C    23.8778  -21.3937
            11  C1y C    26.2284  -21.3937
            12  C1z C    26.2284  -20.0367
            13  C1x C    25.0530  -19.3582
            14  C1y C    23.8778  -20.0367
            15  C1x C    28.5790  -21.3937
            16  C1y C    28.5790  -20.0367
            17  C1z C    27.4037  -19.3582
            18  X   F    23.8804  -22.7511
            19  C1a C    26.2554  -18.6796
            20  C1a C    22.6993  -20.6761
            21  O1a O    22.6536  -19.3300
            22  O5x O    19.1517  -24.1227
            23  C5a C    27.4033  -17.9351
            24  O5a O    26.2074  -17.2450
            25  C1b C    28.6246  -17.2295
            26  O2x O    28.6067  -18.6328
            27  O2x O    30.0022  -20.0283
            28  C1z C    30.0022  -18.6328
            29  C1a C    30.9890  -17.6461
            30  C1a C    31.2915  -19.1668
            31  O1a O    28.6241  -15.8159
BOND        35
            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   10  18 1 #Down
            22   12  19 1 #Up
            23    5  20 1 #Up
            24   14  21 1 #Up
            25    2  22 2
            26   17  23 1 #Up
            27   23  24 2
            28   23  25 1
            29   17  26 1 #Down
            30   16  27 1 #Down
            31   26  28 1
            32   27  28 1
            33   28  29 1
            34   28  30 1
            35   25  31 1


entry: C14665
formula: C20H30O3
name:
--- 
- Oranabol
- Oxymesterone
- 4,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one
- 4-Hydroxy-17alpha-methyltestosterone

kcf:
ATOM        23
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2y C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  O1a O    22.2285  -24.7796
            22  C1a C    29.4700  -18.2700
            23  O5x O    19.8448  -23.4274
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24    3  21 1
            25   17  22 1 #Down
            26    2  23 2


entry: C14666
name: --- - 1-(4-Methoxyphenyl)-2-phenylethane - 1-Methoxy-4-(2-phenylethyl)benzene - 4-Methoxydibenzyl
formula: C15H16O
kcf:
ATOM        16
            1   C8x C    21.5860  -18.8985
            2   C8x C    21.5860  -20.2989
            3   C8x C    22.8027  -21.0026
            4   C8y C    24.0124  -20.2989
            5   C8x C    24.0124  -18.8985
            6   C8x C    22.8027  -18.2018
            7   C1b C    25.2265  -21.0018
            8   C1b C    26.4397  -20.2972
            9   C8y C    27.6541  -20.9999
            10  C8x C    27.6531  -22.3955
            11  C8x C    28.8673  -23.0914
            12  C8y C    30.0735  -22.3938
            13  C8x C    30.0725  -20.9934
            14  C8x C    28.8652  -20.2906
            15  O2a O    31.3089  -23.1060
            16  C1a C    32.5092  -22.4119
BOND        17
            1     2   3 2
            2     8   9 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    4   7 1
            14    1   2 1
            15    7   8 1
            16   12  15 1
            17   15  16 1


entry: C14667
name: --- - Testosterone phenylpropionate - 17beta-Hydroxyandrost-4-en-3-one 3-phenylpropionate
formula: C28H36O3
kcf:
ATOM        31
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O7a O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  O5x O    19.8448  -23.4274
            22  C7a C    29.3505  -16.5867
            23  C1b C    30.5463  -17.2833
            24  O7a O    29.3558  -15.1902
            25  C1b C    31.7387  -16.6009
            26  C8y C    32.9222  -17.2904
            27  C8x C    32.9168  -18.6899
            28  C8x C    34.1265  -19.3946
            29  C8x C    35.3417  -18.6993
            30  C8x C    35.3471  -17.2998
            31  C8x C    34.1374  -16.5951
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24    2  21 2
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1


entry: C14668
formula: C23H28O6
name:
--- 
- Cortancyl
- Prednisone 21-acetate
- 21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione

kcf:
ATOM        29
            1   C2x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C2x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C5x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1b C    29.3127  -16.6085
            22  O5x O    19.8448  -23.4274
            23  O7a O    30.5270  -17.3160
            24  O1a O    29.4700  -18.2700
            25  O5a O    26.9290  -16.5875
            26  O5x O    23.3579  -18.6194
            27  C7a C    31.7480  -16.6177
            28  C1a C    32.9687  -17.3295
            29  O7a O    31.7533  -15.1903
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   19  25 2
            29   14  26 2
            30   23  27 1
            31   27  28 1
            32   27  29 2


entry: C14669
formula: C21H29BrO3
name:
--- 
- 12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione
- 11beta-Hydroxy-12alpha-bromoprogesterone

kcf:
ATOM        25
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1y C    25.7650  -18.6477
            14  C1y C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    27.3912  -17.8970
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  O5x O    19.8448  -23.4274
            23  O5a O    26.9290  -16.5875
            24  X   Br   24.6451  -17.5000
            25  O1a O    23.3579  -18.6194
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   19  23 2
            27   13  24 1 #Down
            28   14  25 1 #Up


entry: C14670
formula: C20H26O3
name:
--- 
- 17-Ethynyl-10-hydroxy-19-nortestosterone
- 17alpha-Ethinyl-10beta,17beta-dihydroxy-4-estren-3-one
- 10beta-Hydroxynorethindrone

kcf:
ATOM        23
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  O1a O    23.4038  -19.9699
            21  O5x O    19.8448  -23.4274
            22  C3b C    29.4700  -18.2700
            23  C3a C    30.8000  -17.9200
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24    2  21 2
            25   17  22 1 #Down
            26   22  23 3


entry: C14671
name: --- - 11-Ketoandrosterone - 3alpha-Hydroxy-5alpha-androstane-11,17-dione
formula: C19H28O3
kcf:
ATOM        22
            1   C1x C    21.0487  -21.3705
            2   C1y C    21.0487  -22.7321
            3   C1x C    22.2278  -23.4128
            4   C1y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C5x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C5x C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O5x O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  O5x O    23.3579  -18.6194
            22  O1a O    19.8448  -23.4274
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    5  20 1 #Up
            24   14  21 2
            25    2  22 1 #Down


entry: C14672
name: --- - p-Chlorobenzhydrol - (4-Chlorophenyl)phenylmethanol
formula: C13H11ClO
kcf:
ATOM        15
            1   C8x C    17.3600  -21.0000
            2   C8y C    17.3600  -22.4000
            3   C8x C    18.5724  -23.1000
            4   C8x C    19.7849  -22.4000
            5   C8y C    19.7849  -21.0000
            6   C8x C    18.5724  -20.3000
            7   C1c C    21.0160  -20.2890
            8   C8y C    22.2212  -20.9847
            9   O1a O    21.0157  -18.9001
            10  C8x C    22.2216  -22.3996
            11  C8x C    23.4342  -23.0993
            12  C8x C    24.6465  -22.3989
            13  C8x C    24.6460  -20.9839
            14  C8x C    23.4334  -20.2843
            15  X   Cl   16.1476  -23.1000
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     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


entry: C14673
name: --- - Cholesta-5,7-dien-3beta-ol benzoate - 7-Dehydrocholesterol benzoate
formula: C34H48O2
kcf:
ATOM        36
            1   C1y C    25.2700  -21.0000
            2   C2y C    24.0800  -21.7000
            3   C1z C    25.2700  -19.6000
            4   C1x C    27.6500  -21.0000
            5   C1y C    22.8900  -21.0000
            6   C2x C    24.0800  -23.1700
            7   C1y C    26.4600  -18.9000
            8   C1x C    24.0800  -18.9000
            9   C1a C    25.2700  -18.2700
            10  C1x C    27.6500  -19.6700
            11  C1z C    21.6300  -21.7000
            12  C1x C    22.8200  -19.6700
            13  C2x C    22.8900  -23.8000
            14  C1c C    26.4600  -17.5700
            15  C2y C    21.6300  -23.1000
            16  C1x C    20.4400  -21.0700
            17  C1a C    21.6300  -20.3700
            18  C1b C    27.6500  -16.8700
            19  C1a C    25.2700  -16.8700
            20  C1x C    20.4400  -23.8000
            21  C1x C    19.3200  -21.7000
            22  C1b C    28.8400  -17.5700
            23  C1y C    19.3200  -23.1000
            24  C1b C    29.9600  -16.8700
            25  O7a O    18.1300  -23.8000
            26  C1c C    31.1500  -17.5700
            27  C1a C    32.3400  -16.8700
            28  C1a C    31.1500  -18.9000
            29  C7a C    16.9400  -23.1000
            30  O7a O    16.9400  -21.7000
            31  C8y C    15.6800  -23.8000
            32  C8x C    13.2300  -23.8000
            33  C8x C    13.2300  -25.2000
            34  C8x C    14.4200  -25.9000
            35  C8x C    15.6800  -25.2000
            36  C8x C    14.4200  -23.1000
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            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    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   25  29 1
            33   29  30 2
            34   29  31 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  31 1
            39   31  36 2
            40   32  36 1


entry: C14674
name: --- - 16alpha,17alpha-Dihydroxyprogesterone acetophenide
formula: C29H36O4
kcf:
ATOM        33
            1   C1x C    20.3517  -22.0723
            2   C5x C    20.3517  -23.4296
            3   C2x C    21.5271  -24.1081
            4   C2y C    22.7023  -23.4296
            5   C1z C    22.7023  -22.0723
            6   C1x C    21.5271  -21.3937
            7   C1x C    23.8778  -24.1081
            8   C1x C    25.0530  -23.4296
            9   C1y C    25.0530  -22.0723
            10  C1y C    23.8778  -21.3937
            11  C1y C    26.2284  -21.3937
            12  C1z C    26.2284  -20.0367
            13  C1x C    25.0530  -19.3582
            14  C1x C    23.8778  -20.0367
            15  C1x C    28.5790  -21.3937
            16  C1y C    28.5790  -20.0367
            17  C1z C    27.4037  -19.3582
            18  C1a C    26.2554  -18.6796
            19  C1a C    22.6993  -20.6761
            20  O5x O    19.1517  -24.1227
            21  C5a C    27.4033  -17.9351
            22  O5a O    26.2074  -17.2450
            23  C1a C    28.6246  -17.2295
            24  O2x O    28.6067  -18.6328
            25  O2x O    30.0022  -20.0283
            26  C1z C    30.0022  -18.6328
            27  C8y C    30.9890  -17.6461
            28  C1a C    31.2915  -19.1668
            29  C8x C    32.3593  -18.0135
            30  C8x C    33.3494  -17.0237
            31  C8x C    32.9872  -15.6713
            32  C8x C    31.6170  -15.3040
            33  C8x C    30.6269  -16.2938
BOND        38
            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 2
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   27  33 1


entry: C14675
name: --- - 11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate - Corticosterone 21-acetate
formula: C23H32O5
kcf:
ATOM        28
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1y C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1b C    29.3127  -16.6085
            22  O5x O    19.8448  -23.4274
            23  O5a O    26.9290  -16.5875
            24  O7a O    30.5270  -17.3160
            25  C7a C    31.7480  -16.6177
            26  C1a C    32.9687  -17.3296
            27  O7a O    31.7534  -15.1903
            28  O1a O    23.3579  -18.6194
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   19  23 2
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   14  28 1 #Up


entry: C14676
name: --- - 4-Chloroprogesterone - 4-Chloropregn-4-ene-3,20-dione
formula: C21H29ClO2
kcf:
ATOM        24
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2y C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  X   Cl   22.2285  -24.7796
            23  O5x O    19.8448  -23.4274
            24  O5a O    26.9290  -16.5875
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    3  22 1
            26    2  23 2
            27   19  24 2


entry: C14677
name: --- - 1-Dehydroprogesterone - delta1-Progesterone - Pregna-1,4-diene-3,20-dione
formula: C21H28O2
kcf:
ATOM        23
            1   C2x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C2x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  O5a O    26.9290  -16.5875
            23  O5x O    19.8448  -23.4274
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25   19  22 2
            26    2  23 2


entry: C14678
name: --- - 5-Hydroxy-2-acetamidofluorene - N-(5-Hydroxy-2-fluorenyl)acetamide
formula: C15H13NO2
kcf:
ATOM        18
            1   C8y C    27.5140  -20.5693
            2   C8x C    27.5140  -19.2354
            3   C8x C    26.3908  -18.6036
            4   C8y C    25.1973  -19.2354
            5   C8y C    25.1973  -20.5693
            6   C8x C    26.3908  -21.2713
            7   C8y C    22.8807  -19.2354
            8   C8y C    22.8807  -20.5693
            9   C1x C    24.0741  -21.2713
            10  C8y C    21.6873  -18.6036
            11  C8x C    20.5640  -19.2354
            12  C8x C    20.5640  -20.5693
            13  C8x C    21.6873  -21.2713
            14  N1b N    28.7074  -21.2713
            15  C5a C    29.9008  -20.5693
            16  C1a C    31.0943  -21.2713
            17  O5a O    29.9008  -19.1652
            18  O1a O    21.6698  -17.2203
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     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    8  13 1
            16    1  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 2
            20   10  18 1


entry: C14679
name: --- - p-Methoxystilbene - 1-(p-Methoxyphenyl)-2-phenylethene
formula: C15H14O
kcf:
ATOM        16
            1   C8x C    19.7400  -18.2000
            2   C8x C    19.7400  -19.6000
            3   C8x C    21.0000  -20.3000
            4   C8y C    22.1900  -19.6000
            5   C8x C    22.1900  -18.2000
            6   C8x C    21.0000  -17.5000
            7   C2b C    23.3800  -20.3000
            8   C2b C    24.5700  -19.6000
            9   C8y C    25.8300  -20.3000
            10  C8x C    25.8300  -21.7000
            11  C8x C    27.0200  -22.4000
            12  C8y C    28.2100  -21.7000
            13  C8x C    28.2100  -20.3000
            14  C8x C    27.0200  -19.6000
            15  O2a O    29.4700  -22.4000
            16  C1a C    30.6600  -21.7000
BOND        17
            1     2   3 2
            2     8   9 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    4   7 1
            14    1   2 1
            15    7   8 2
            16   12  15 1
            17   15  16 1


entry: C14680
name: --- - 5beta-Pregnane-3alpha,17alpha,20alpha-triol
formula: C21H36O3
kcf:
ATOM        24
            1   C1x C    21.0487  -21.3705
            2   C1y C    21.0487  -22.7321
            3   C1x C    22.2278  -23.4128
            4   C1y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C1c C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  O1a O    19.8448  -23.4274
            23  O1a O    29.4700  -18.2700
            24  O1a O    26.9290  -16.5875
BOND        27
            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
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 1 #Down
            26   17  23 1 #Down
            27   19  24 1 #Up


entry: C14681
name: --- - 16-alpha,17-Epoxypregn-4-ene-3,20-dione - 16alpha,17alpha-Epoxyprogesterone
formula: C21H28O3
kcf:
ATOM        24
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1y C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  C5a C    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.3127  -16.6085
            22  O5x O    19.8448  -23.4274
            23  O5a O    26.9290  -16.5875
            24  O2x O    29.3300  -17.9200
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   19  23 2
            27   17  24 1 #Down
            28   16  24 1 #Down


entry: C14682
name: --- - 3-Methoxyestra-2,5(10)-dien-17beta-ol
formula: C19H28O2
kcf:
ATOM        21
            1   C2x C    21.0487  -21.3705
            2   C2y C    21.0487  -22.7321
            3   C1x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C2y C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  O2a O    19.8448  -23.4274
            21  C1a C    18.6166  -22.7180
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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1
            24   20  21 1


entry: C14683
formula: C20H30O3
name:
--- 
- 11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one
- 11beta-Hydroxy-17alpha-methyltestosterone

kcf:
ATOM        23
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1y C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.4700  -18.2700
            22  O1a O    23.3579  -18.6194
            23  O5x O    19.8448  -23.4274
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   17  21 1 #Down
            25   14  22 1 #Up
            26    2  23 2


entry: C14684
formula: C20H28O2
name:
--- 
- 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
- 4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one

kcf:
ATOM        22
            1   C1x C    21.0487  -21.3705
            2   C5x C    21.0487  -22.7321
            3   C2x C    22.2278  -23.4128
            4   C2y C    23.4068  -22.7321
            5   C1z C    23.4068  -21.3705
            6   C1x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C2y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C2x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  C1a C    23.4038  -19.9699
            21  C1a C    29.4700  -18.2700
            22  O5x O    19.8448  -23.4274
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            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


entry: C14685
name: --- - 1,2-Dihydrostilbene - 1,2-Diphenylethane - Dibenzyl
formula: C14H14
kcf:
ATOM        14
            1   C8y C    28.2064  -21.0075
            2   C8x C    28.2064  -22.4108
            3   C8x C    29.4216  -23.1124
            4   C8x C    30.6370  -22.4108
            5   C8x C    30.6370  -21.0075
            6   C8x C    29.4216  -20.3059
            7   C1b C    26.9912  -20.3059
            8   C1b C    25.7929  -20.9979
            9   C8y C    24.6027  -20.3108
            10  C8x C    24.6026  -18.9028
            11  C8x C    23.3873  -18.2013
            12  C8x C    22.1720  -18.9030
            13  C8x C    22.1722  -20.3110
            14  C8x C    23.3876  -21.0125
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   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


entry: C14686
name: --- - Dicyclohexylamine - N-Cyclohexylcyclohexanamine
formula: C12H23N
kcf:
ATOM        13
            1   C1x C     8.2600  -16.8000
            2   C1x C     8.2600  -18.2000
            3   C1x C     9.4724  -18.9000
            4   C1x C    10.6849  -18.2000
            5   C1y C    10.6849  -16.8000
            6   C1x C     9.4724  -16.1000
            7   N1b N    11.9160  -16.0890
            8   C1y C    13.1212  -16.7847
            9   C1x C    13.1216  -18.1996
            10  C1x C    14.3342  -18.8993
            11  C1x C    15.5465  -18.1989
            12  C1x C    15.5460  -16.7839
            13  C1x C    14.3334  -16.0843
BOND        14
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1


entry: C14687
name: --- - 2-Ethoxyethanol
formula: C4H10O2
kcf:
ATOM        6
            1   O1a O    20.6500  -18.9700
            2   C1b C    19.4600  -19.6700
            3   C1b C    18.2700  -18.9700
            4   O2a O    17.0800  -19.6700
            5   C1b C    15.8900  -18.9700
            6   C1a C    14.7000  -19.6700
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1


entry: C14688
name: --- - Bis(2-chloroethyl)ether - 2,2'-Dichlorethyl ether - 1,5-Dichloro-3-oxapentane
formula: C4H8Cl2O
kcf:
ATOM        7
            1   X   Cl   15.4700  -20.5800
            2   C1b C    16.6824  -21.2800
            3   C1b C    17.8779  -20.5896
            4   O2a O    19.0653  -21.2751
            5   C1b C    20.2565  -20.5871
            6   C1b C    21.4460  -21.2738
            7   X   Cl   22.6361  -20.5865
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1


entry: C14689
name: --- - Diethylene glycol - 2,2'-Oxydiethanol - 1,5-Dihydroxy-3-oxapentane
formula: C4H10O3
kcf:
ATOM        7
            1   O1a O    21.5837  -19.6309
            2   C1b C    22.8145  -20.3415
            3   C1b C    24.0280  -19.6407
            4   O2a O    25.2334  -20.3365
            5   C1b C    26.4426  -19.6381
            6   C1b C    27.6500  -20.3352
            7   O1a O    28.8581  -19.6375
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1


entry: C14690
name: --- - Tetraethylenepentamine - 1,11-Diamino-3,6,9-triazaundecane
formula: C8H23N5
kcf:
ATOM        13
            1   N1a N    13.5773  -11.7600
            2   C1b C    14.7897  -12.4600
            3   C1b C    16.0022  -11.7600
            4   N1b N    17.2146  -12.4600
            5   C1b C    18.4270  -11.7600
            6   C1b C    19.6395  -12.4600
            7   N1b N    20.8519  -11.7600
            8   C1b C    22.0644  -12.4600
            9   C1b C    23.2768  -11.7600
            10  N1b N    24.4892  -12.4600
            11  C1b C    25.7017  -11.7600
            12  C1b C    26.9141  -12.4600
            13  N1a N    28.1265  -11.7600
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     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1


entry: C14691
name: --- - Triethylamine - N,N-Diethylethanamine
formula: C6H15N
kcf:
ATOM        7
            1   N1c N    16.4500  -15.5400
            2   C1b C    17.6624  -16.2400
            3   C1b C    15.2376  -16.2400
            4   C1b C    16.4500  -14.1400
            5   C1a C    17.6624  -13.4400
            6   C1a C    14.0421  -15.5496
            7   C1a C    17.6625  -17.6398
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     3   6 1
            6     2   7 1


entry: C14692
name: --- - Chlorodibromomethane
formula: CHBr2Cl
kcf:
ATOM        4
            1   C1c C    22.3300  -12.6000
            2   X   Br   23.5424  -13.3000
            3   X   Br   21.1176  -13.3000
            4   X   Cl   22.3300  -11.2000
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C14693
formula: C15H24O
name:
--- 
- 2,6-Di-t-butyl-4-methylphenol
- 2,6-Di-tert-butyl-p-cresol
- Butylated hydroxytoluene
- 2,6-Bis(1,1-dimethylethyl)-4-methylphenol
- Butylhydroxytoluene
- BHT

kcf:
ATOM        16
            1   C8y C    23.9741  -19.2632
            2   C8x C    23.9741  -20.6716
            3   C8y C    25.1939  -21.3758
            4   C8x C    26.4135  -20.6716
            5   C8y C    26.4135  -19.2632
            6   C8y C    25.1939  -18.5590
            7   C1d C    22.7545  -18.5590
            8   C1d C    27.6347  -18.5582
            9   C1a C    28.8558  -19.4032
            10  C1a C    27.6347  -17.1506
            11  C1a C    21.5340  -19.2636
            12  C1a C    22.7545  -17.1506
            13  C1a C    25.1939  -22.7842
            14  O1a O    25.1939  -17.2915
            15  C1a C    28.9267  -18.2748
            16  C1a C    21.5329  -17.8548
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     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1


entry: C14694
name: --- - N-Phenyl-2-naphthylamine - Neozone - 2-Phenylaminonaphthalene
formula: C16H13N
kcf:
ATOM        17
            1   C8y C    16.4500  -20.7900
            2   C8y C    16.4500  -19.3900
            3   C8x C    15.2600  -21.4900
            4   C8x C    17.6400  -21.4900
            5   C8x C    15.2600  -18.6900
            6   C8x C    17.6400  -18.6900
            7   C8x C    14.0700  -20.7900
            8   C8x C    18.9000  -20.7900
            9   C8x C    14.0700  -19.3900
            10  C8y C    18.9000  -19.3900
            11  N1b N    20.0900  -18.6900
            12  C8y C    21.2800  -19.3900
            13  C8x C    21.2800  -20.7900
            14  C8x C    22.5400  -21.4900
            15  C8x C    23.7300  -20.7900
            16  C8x C    23.7300  -19.3900
            17  C8x C    22.5400  -18.6900
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 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   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1


entry: C14695
name: --- - Nitrilotriacetic acid - Triglycollamic acid
formula: C6H9NO6
kcf:
ATOM        13
            1   N1c N    19.6000  -13.9300
            2   C1b C    20.8124  -14.6300
            3   C1b C    18.3876  -14.6300
            4   C1b C    19.6000  -12.5300
            5   C6a C    20.8124  -11.8300
            6   C6a C    20.8125  -16.0298
            7   C6a C    17.1921  -13.9396
            8   O6a O    16.0047  -14.6251
            9   O6a O    17.1920  -12.5303
            10  O6a O    22.0079  -12.5204
            11  O6a O    20.8125  -10.4302
            12  O6a O    22.0081  -16.7202
            13  O6a O    19.5832  -16.7397
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1


entry: C14696
name: --- - 1-Nonanol - n-Nonyl alcohol - 1-Hydroxynonane
formula: C9H20O
kcf:
ATOM        10
            1   O1a O    21.9100  -14.2800
            2   C1b C    20.6500  -14.9800
            3   C1b C    19.4600  -14.2800
            4   C1b C    18.2700  -14.9800
            5   C1b C    17.0100  -14.2800
            6   C1b C    15.8200  -14.9800
            7   C1b C    14.6300  -14.2800
            8   C1b C    13.3700  -14.9800
            9   C1b C    12.1800  -14.2800
            10  C1a C    10.9900  -14.9800
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     7   8 1
            8     8   9 1
            9     9  10 1


entry: C14697
name: --- - 4-Isopentylphenol - p-Isoamylphenol
formula: C11H16O
kcf:
ATOM        12
            1   C8x C    14.7000  -18.2700
            2   C8y C    14.7000  -19.6700
            3   C8x C    15.9124  -20.3700
            4   C8x C    17.1249  -19.6700
            5   C8y C    17.1249  -18.2700
            6   C8x C    15.9124  -17.5700
            7   O1a O    13.4876  -20.3700
            8   C1b C    18.3560  -17.5590
            9   C1b C    19.5612  -18.2547
            10  C1c C    20.7435  -17.5719
            11  C1a C    21.9375  -18.2612
            12  C1a C    20.7435  -16.1702
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     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1


entry: C14698
name: --- - 4-n-Heptylphenol - p-Heptylphenol - p-Hydroxyheptylbenzene
formula: C13H20O
kcf:
ATOM        14
            1   C8x C    22.2260  -19.9247
            2   C8y C    22.2260  -21.3282
            3   C8x C    23.4414  -22.0299
            4   C8x C    24.6568  -21.3282
            5   C8y C    24.6568  -19.9247
            6   C8x C    23.4414  -19.2230
            7   O1a O    21.0106  -22.0299
            8   C1b C    25.8910  -19.2120
            9   C1b C    27.0991  -19.9094
            10  C1b C    28.2843  -19.2249
            11  C1b C    29.4812  -19.9159
            12  C1b C    30.6705  -19.2298
            13  C1b C    31.8835  -19.9305
            14  C1a C    33.0626  -19.2502
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1


entry: C14699
name: --- - 1-Hydroxychlordene - Chlordene hydroxide
formula: C10H6Cl6O
kcf:
ATOM        17
            1   C1z C    24.0910  -19.6769
            2   C1y C    25.2469  -20.3442
            3   C2y C    22.9352  -20.3442
            4   C2y C    22.9565  -21.6790
            5   C1z C    24.0910  -21.0116
            6   C1y C    25.2524  -21.6695
            7   C1z C    23.4237  -18.5423
            8   C2x C    26.5145  -22.0739
            9   C2x C    27.2891  -20.9986
            10  C1y C    26.5057  -19.9295
            11  X   Cl   25.0254  -18.7426
            12  X   Cl   24.0910  -22.3464
            13  X   Cl   21.7902  -19.6952
            14  X   Cl   22.3032  -22.8429
            15  X   Cl   24.0411  -17.1116
            16  X   Cl   22.4893  -17.6080
            17  O1a O    26.9294  -18.6082
BOND        19
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     5   7 1
            8     2   6 1
            9     6   8 1
            10    8   9 2
            11    9  10 1
            12    2  10 1
            13    1  11 1
            14    5  12 1
            15    3  13 1
            16    4  14 1
            17    7  15 1
            18    7  16 1
            19   10  17 1


entry: C14700
name: --- - 2-Chloro-1,1,2-trifluoroethyl ethyl ether - Ethoxyflurane
formula: C4H6ClF3O
kcf:
ATOM        9
            1   C1d C    25.2116  -19.5829
            2   C1c C    23.9993  -20.2823
            3   O2a O    26.4238  -20.2823
            4   X   F    25.2116  -18.1842
            5   X   F    25.2057  -20.9874
            6   X   F    22.7871  -19.5829
            7   X   Cl   24.0052  -21.6811
            8   C1b C    27.6359  -19.5829
            9   C1a C    28.8661  -20.2935
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     8   9 1


entry: C14701
name: --- - Paraquat - 1,1'-Dimethyl-4,4'-bipyridinium
formula: C12H14N2
kcf:
ATOM        14
            1   C8y C    24.8308  -19.9558
            2   C8y C    26.2109  -19.9442
            3   C8x C    24.1350  -21.1839
            4   C8x C    24.1116  -18.7395
            5   C8x C    26.9244  -21.1546
            6   C8x C    26.9010  -18.7278
            7   C8x C    22.7374  -21.1839
            8   C8x C    22.7140  -18.7629
            9   C8x C    28.3279  -21.1546
            10  C8x C    28.3045  -18.7803
            11  N5y N    22.0298  -19.9675 #+
            12  N5y N    29.0179  -19.9266 #+
            13  C1a C    20.6380  -19.9792
            14  C1a C    30.4040  -19.9091
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  11 2
            15   10  12 2


entry: C14702
name: --- - 1,2-Dinitrobenzene - o-Dinitrobenzene
formula: C6H4N2O4
kcf:
ATOM        12
            1   C8x C    19.5300  -17.5000
            2   C8x C    19.5300  -18.9000
            3   C8x C    20.7424  -19.6000
            4   C8y C    21.9549  -18.9000
            5   C8y C    21.9549  -17.5000
            6   C8x C    20.7424  -16.8000
            7   N2b N    23.1860  -16.7890 #+
            8   N2b N    23.1860  -19.6110 #+
            9   O0  O    24.3912  -17.4847 #-
            10  O3a O    23.1857  -15.4001
            11  O0  O    24.3912  -18.9153 #-
            12  O3a O    23.1857  -20.9999
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     4   8 1
            9     7   9 1
            10    7  10 2
            11    8  11 1
            12    8  12 2


entry: C14703
name: --- - 1,8-Dimethylnaphthalene
formula: C12H12
kcf:
ATOM        12
            1   C8x C    17.5000  -17.8500
            2   C8x C    17.5000  -19.2500
            3   C8x C    18.7124  -19.9500
            4   C8y C    19.9249  -19.2500
            5   C8y C    19.9249  -17.8500
            6   C8y C    18.7124  -17.1500
            7   C8x C    21.1373  -19.9500
            8   C8x C    22.3497  -19.2500
            9   C8x C    22.3497  -17.8500
            10  C8y C    21.1373  -17.1500
            11  C1a C    18.7124  -15.7502
            12  C1a C    21.1373  -15.7500
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   10  12 1


entry: C14704
name: --- - N-Nitrosodimethylamine - Dimethylnitrosamine
formula: C2H6N2O
kcf:
ATOM        5
            1   N1c N    24.8877  -19.9339
            2   C1a C    25.5570  -18.7099
            3   C1a C    23.4926  -19.9437
            4   N2b N    25.6135  -21.1482
            5   O3a O    27.0086  -21.1385
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 2


entry: C14705
name: --- - 1,1,1,2-Tetrachloroethane
formula: C2H2Cl4
kcf:
ATOM        6
            1   C1d C    24.5877  -19.9268
            2   C1b C    25.8005  -20.6265
            3   X   Cl   23.3748  -20.6265
            4   X   Cl   24.5877  -18.5274
            5   X   Cl   24.5818  -21.3320
            6   X   Cl   27.0074  -19.9268
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1


entry: C14706
name: --- - Diethyl sulfate - DES
formula: C4H10O4S
kcf:
ATOM        9
            1   S4a S    25.2000  -19.6028
            2   O2a O    23.9884  -20.2988
            3   O2a O    26.4116  -20.2988
            4   C1b C    22.7705  -19.6028
            5   C1b C    27.6295  -19.6028
            6   O3c O    25.2000  -18.2000
            7   O3c O    25.2000  -21.0000
            8   C1a C    21.5473  -20.3165
            9   C1a C    28.8527  -20.3165
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     1   6 2
            6     1   7 2
            7     4   8 1
            8     5   9 1


entry: C14707
name: --- - Bromoform - Tribromomethane
formula: CHBr3
kcf:
ATOM        4
            1   C1c C    21.4900  -15.6100
            2   X   Br   22.7024  -16.3100
            3   X   Br   20.2776  -16.3100
            4   X   Br   21.4900  -14.2100
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C14708
name: --- - Bromodichloromethane
formula: CHBrCl2
kcf:
ATOM        4
            1   C1c C    15.3300  -14.6300
            2   X   Cl   16.5424  -15.3300
            3   X   Cl   14.1176  -15.3300
            4   X   Br   15.3300  -13.2300
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C14709
name: --- - 1,1-Dimethylethyl benzoate - tert-Butyl benzoate
formula: C11H14O2
kcf:
ATOM        13
            1   C8x C    12.6000  -18.6200
            2   C8x C    12.6000  -17.2200
            3   C8x C    13.7900  -16.5200
            4   C8x C    15.0500  -17.2200
            5   C8y C    15.0500  -18.6200
            6   C8x C    13.7900  -19.3200
            7   C7a C    16.2400  -19.3200
            8   O7a O    17.4300  -18.6200
            9   O7a O    16.2400  -20.7200
            10  C1d C    18.6200  -19.3200
            11  C1a C    19.8100  -18.6200
            12  C1a C    18.6200  -20.7200
            13  C1a C    19.8100  -20.0200
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1


entry: C14710
name: --- - Isobutyl alcohol - 2-Methyl-1-propanol - 1-Hydroxymethylpropane
formula: C4H10O
kcf:
ATOM        5
            1   C1c C    17.5700  -16.5200
            2   C1b C    18.7824  -17.2200
            3   C1a C    16.3576  -17.2200
            4   C1a C    17.5700  -15.1200
            5   O1a O    19.9779  -16.5296
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1


entry: C14711
name: --- - Nickel chloride - Nickel(II) chloride
formula: NiCl2
kcf:
ATOM        3
            1   Z   Ni   21.8400  -19.2500
            2   X   Cl   23.2400  -19.2500
            3   X   Cl   20.4400  -19.2500
BOND        2
            1     1   2 1
            2     1   3 1


entry: C14712
name: --- - 2,5-Dichloroaniline - 1-Amino-2,5-dichlorobenzene - 2,5-DCA
formula: C6H5Cl2N
kcf:
ATOM        9
            1   C8x C    19.3900  -15.3300
            2   C8y C    19.3900  -16.7300
            3   C8x C    20.6024  -17.4300
            4   C8x C    21.8149  -16.7300
            5   C8y C    21.8149  -15.3300
            6   C8y C    20.6024  -14.6300
            7   N1a N    20.6024  -13.2302
            8   X   Cl   23.0460  -14.6190
            9   X   Cl   18.1776  -17.4300
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     2   9 1


entry: C14713
name: --- - 2,4-Dinitroaniline - 1-Amino-2,4-dinitrobenzene
formula: C6H5N3O4
kcf:
ATOM        13
            1   C8x C    14.4900  -15.8900
            2   C8x C    14.4900  -17.2900
            3   C8y C    15.7024  -17.9900
            4   C8x C    16.9149  -17.2900
            5   C8y C    16.9149  -15.8900
            6   C8y C    15.7024  -15.1900
            7   N1a N    15.7024  -13.7902
            8   N2b N    18.1460  -15.1790 #+
            9   N2b N    15.7024  -19.3898 #+
            10  O0  O    14.4732  -20.0997 #-
            11  O3a O    16.8980  -20.0802
            12  O3a O    19.3512  -15.8747
            13  O0  O    18.1457  -13.7901 #-
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 2
            13    8  13 1


entry: C14714
name: --- - 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane - m,p'-DDD
formula: C14H10Cl4
kcf:
ATOM        18
            1   C8x C    13.5800  -18.2000
            2   C8y C    13.5800  -19.6000
            3   C8x C    14.7924  -20.3000
            4   C8x C    16.0049  -19.6000
            5   C8y C    16.0049  -18.2000
            6   C8x C    14.7924  -17.5000
            7   C1c C    17.2360  -17.4890
            8   C8y C    18.4412  -18.1847
            9   C1c C    17.2357  -16.1001
            10  C8x C    18.4416  -19.5996
            11  C8x C    19.6542  -20.2993
            12  C8x C    20.8665  -19.5989
            13  C8y C    20.8660  -18.1839
            14  C8x C    19.6534  -17.4843
            15  X   Cl   16.0114  -15.3934
            16  X   Cl   18.4362  -15.4066
            17  X   Cl   12.3676  -20.3000
            18  X   Cl   22.0668  -17.4903
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     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    9  15 1
            17    9  16 1
            18    2  17 1
            19   13  18 1


entry: C14715
name: --- - 4-Chloro-3,5-dimethylphenol - Chloroxylenol
formula: C8H9ClO
kcf:
ATOM        10
            1   C8x C    18.5500  -12.6700
            2   C8y C    18.5500  -14.0700
            3   C8y C    19.7624  -14.7700
            4   C8y C    20.9749  -14.0700
            5   C8x C    20.9749  -12.6700
            6   C8y C    19.7624  -11.9700
            7   O1a O    19.7624  -10.5702
            8   C1a C    22.2060  -14.7810
            9   X   Cl   19.7624  -16.1698
            10  C1a C    17.3376  -14.7700
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     3   9 1
            10    2  10 1


entry: C14716
name: --- - 2-Ethylhexyl-4-hydroxybenzoate
formula: C15H22O3
kcf:
ATOM        18
            1   C8x C    13.7900  -18.0600
            2   C8y C    13.7900  -19.4600
            3   C8x C    15.0024  -20.1600
            4   C8x C    16.2149  -19.4600
            5   C8y C    16.2149  -18.0600
            6   C8x C    15.0024  -17.3600
            7   O1a O    12.5776  -20.1600
            8   C7a C    17.4460  -17.3490
            9   O7a O    18.6512  -18.0447
            10  O7a O    17.4457  -15.9601
            11  C1b C    19.8335  -17.3619
            12  C1c C    21.0275  -18.0512
            13  C1b C    22.2154  -17.3652
            14  C1b C    23.4065  -18.0529
            15  C1b C    24.5959  -17.3661
            16  C1a C    25.7862  -18.0534
            17  C1b C    21.0277  -19.4597
            18  C1a C    22.2194  -20.1478
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  17 1
            18   17  18 1


entry: C14717
name: --- - 15-Deoxy-delta-12,14-PGJ2 - 15-Deoxy-delta-12,14-prostaglandin J2 - 15-Deoxy-PGJ2
formula: C20H28O3
kcf:
ATOM        23
            1   C2y C    23.1000  -25.5500
            2   C1y C    23.1000  -24.1500
            3   C5x C    21.7000  -25.9000
            4   C2b C    24.2900  -26.2500
            5   C2x C    21.8400  -23.6600
            6   C1b C    24.2900  -23.0300
            7   C2x C    20.9300  -24.7800
            8   O5x O    21.2100  -27.2300
            9   C2b C    25.4800  -25.5500
            10  C2b C    25.5500  -23.6600
            11  C2b C    26.9500  -23.5900
            12  C1b C    28.1400  -22.9600
            13  C1b C    29.3300  -23.5900
            14  C1b C    30.5200  -22.8900
            15  C6a C    31.7100  -23.5900
            16  O6a O    32.9700  -22.8900
            17  O6a O    31.7800  -24.9900
            18  C2b C    26.7400  -26.2500
            19  C1b C    27.9300  -25.5500
            20  C1b C    29.1200  -26.2500
            21  C1b C    30.3800  -25.5500
            22  C1b C    31.5700  -26.2500
            23  C1a C    32.7600  -25.5500
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    5   7 2
            18    9  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1


entry: C14718
name: --- - Heptyl p-hydroxybenzoate - Heptylparaben
formula: C14H20O3
kcf:
ATOM        17
            1   C8x C    13.1600  -16.7300
            2   C8y C    13.1600  -18.1300
            3   C8x C    14.3724  -18.8300
            4   C8x C    15.5849  -18.1300
            5   C8y C    15.5849  -16.7300
            6   C8x C    14.3724  -16.0300
            7   O1a O    11.9476  -18.8300
            8   C7a C    16.8160  -16.0190
            9   O7a O    18.0212  -16.7147
            10  O7a O    16.8157  -14.6301
            11  C1b C    19.2035  -16.0319
            12  C1b C    20.3975  -16.7212
            13  C1b C    21.5854  -16.0352
            14  C1b C    22.7765  -16.7229
            15  C1b C    23.9659  -16.0361
            16  C1b C    25.1562  -16.7234
            17  C1a C    26.3461  -16.0363
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1


entry: C14719
formula: C17H20O3
name:
--- 
- Methallenestrilphenol
- N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
- alpha,alpha-Dimethyl-beta-ethylallenolic acid
- beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid

kcf:
ATOM        20
            1   C8y C    24.6400  -21.1400
            2   C8y C    24.6400  -19.7400
            3   C8x C    23.4500  -21.8400
            4   C8x C    25.9000  -21.8400
            5   C8x C    23.4500  -18.9700
            6   C8x C    25.9000  -18.9700
            7   C8y C    22.2600  -21.1400
            8   C8x C    27.1600  -21.1400
            9   C8x C    22.2600  -19.7400
            10  C8y C    27.1600  -19.7400
            11  C1c C    28.3500  -18.9700
            12  O1a O    21.0000  -21.8400
            13  C1d C    29.6100  -19.7400
            14  C1b C    28.3500  -17.5700
            15  C1a C    27.1600  -16.8700
            16  C6a C    30.8000  -18.9700
            17  O6a O    31.9900  -19.7400
            18  O6a O    30.8000  -17.5700
            19  C1a C    28.9100  -20.7200
            20  C1a C    30.3100  -20.7200
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
            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: C14720
name: --- - 4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin
formula: C18H16O4
kcf:
ATOM        22
            1   C8y C    11.5500  -16.1000
            2   C8x C    11.5500  -17.5000
            3   C8x C    12.7624  -18.2000
            4   C8y C    13.9749  -17.5000
            5   C8y C    13.9749  -16.1000
            6   C8x C    12.7624  -15.4000
            7   C8y C    15.1873  -18.2000
            8   C8y C    16.3997  -17.5000
            9   C8y C    16.3997  -16.1000
            10  O7x O    15.1873  -15.4000
            11  C8y C    17.5973  -18.1915
            12  C8x C    17.5973  -19.5997
            13  C8x C    18.8098  -20.2997
            14  C8y C    20.0222  -19.5997
            15  C8x C    20.0222  -18.1915
            16  C8x C    18.8097  -17.4915
            17  C1b C    15.1873  -19.6000
            18  O7x O    17.5973  -15.4085
            19  O1a O    10.3376  -15.4000
            20  O2a O    21.2331  -20.2988
            21  C1a C    22.4276  -19.6090
            22  C1a C    13.9769  -20.2988
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 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
            24   17  22 1


entry: C14721
name: --- - 34a-Deoxy-rifamycin W
formula: C35H45NO10
kcf:
ATOM        46
            1   C8y C    22.6437  -18.3465
            2   C8y C    21.4892  -19.0074
            3   C8y C    22.6613  -17.0243
            4   C5x C    23.7727  -19.0248
            5   C8y C    20.3406  -18.2080
            6   C5x C    21.4892  -20.3353
            7   C5x C    23.8017  -16.3808
            8   C8y C    21.5242  -16.2935
            9   C2x C    24.9401  -18.3698
            10  O5x O    23.8310  -20.3529
            11  C8y C    20.3812  -16.9138
            12  O5x O    22.4214  -21.2815
            13  C2y C    24.9401  -17.0476
            14  O5x O    23.8192  -15.0469
            15  C1a C    19.8038  -15.5859
            16  C2y C    16.8770  -20.3308
            17  N1x N    26.0946  -16.4040
            18  C2x C    16.8770  -18.9958
            19  C5x C    26.1063  -15.0819
            20  C1y C    18.1085  -18.3349
            21  C2y C    27.3236  -14.4431
            22  O5x O    24.9691  -14.4152
            23  C1y C    18.1435  -17.0417
            24  C2x C    27.2710  -13.1267
            25  C1y C    19.2791  -16.2295
            26  O1a O    16.9761  -16.3808
            27  C2x C    26.1470  -12.4483
            28  C1y C    19.3024  -14.9306
            29  C1a C    18.1259  -15.4226
            30  C2x C    24.9983  -13.0978
            31  C1y C    20.4511  -14.3104
            32  O1a O    18.1435  -14.2638
            33  C1y C    23.8658  -12.4191
            34  C1y C    20.4744  -13.0115
            35  C1a C    19.2851  -13.2993
            36  C1y C    22.7299  -13.0569
            37  C1a C    23.8542  -11.0854
            38  C1y C    21.6173  -12.3784
            39  O1a O    19.3024  -12.3318
            40  O1a O    22.7010  -14.3629
            41  C1a C    21.6114  -11.0390
            42  C1a C    28.4964  -15.1457
            43  C1a C    16.9136  -17.6525
            44  C1a C    15.9009  -21.2883
            45  O1a O    19.1569  -18.8761
            46  O1a O    21.5127  -14.8959
BOND        48
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 2
            6     5  11 1
            7     6  12 2
            8     7  13 1
            9     7  14 2
            10   11  15 1
            11   13  17 1
            12   16  18 2
            13   17  19 1
            14   18  20 1
            15   19  21 1
            16   19  22 2
            17   20  23 1
            18   21  24 2
            19   23  25 1
            20   23  26 1 #Down
            21   24  27 1
            22   25  28 1
            23   25  29 1 #Down
            24   27  30 2
            25   28  31 1
            26   28  32 1 #Up
            27   30  33 1
            28   31  34 1
            29   31  35 1 #Up
            30   33  36 1
            31   33  37 1 #Up
            32   34  38 1
            33   34  39 1 #Down
            34   36  40 1 #Down
            35   38  41 1 #Down
            36    8  11 2
            37    9  13 2
            38   36  38 1
            39   21  42 1
            40    1   2 1
            41   20  43 1 #Up
            42    1   3 2
            43   16  44 1
            44    1   4 1
            45    5  45 1
            46   16   6 1
            47    2   5 2
            48    8  46 1


entry: C14722
name: --- - Rifamycin W-hemiacetal
formula: C34H41NO11
kcf:
ATOM        46
            1   C8y C    23.4390  -19.0639
            2   C8y C    22.4152  -19.6501
            3   C8y C    23.4547  -17.8912
            4   C5x C    24.4404  -19.6656
            5   C8y C    21.3965  -18.9411
            6   C5x C    22.4152  -20.8279
            7   C5x C    24.4661  -17.3205
            8   C8y C    22.4462  -17.2431
            9   C2x C    25.4757  -19.0845
            10  O5x O    24.4300  -20.8434
            11  C8y C    21.4325  -17.7932
            12  O5x O    23.2419  -21.6670
            13  C2y C    25.4757  -17.9119
            14  O5x O    24.4816  -16.1374
            15  C1a C    21.4170  -16.6154
            16  C2y C    19.1139  -20.8183
            17  N1x N    26.4998  -17.3411
            18  C5x C    26.5101  -16.1685
            19  C2y C    27.5277  -15.6019
            20  O5x O    25.5015  -15.5772
            21  C2x C    27.5431  -14.4345
            22  C2x C    26.5462  -13.8327
            23  C1a C    28.5678  -16.2251
            24  C1a C    18.2483  -21.6675
            25  O1a O    20.4166  -19.5337
            26  O1a O    22.4361  -16.0036
            27  C2x C    26.5737  -12.6006
            28  C1y C    25.5125  -11.9560
            29  C1y C    24.4630  -12.6006
            30  C1y C    23.4076  -11.9798
            31  C1y C    22.3523  -12.6006
            32  C1y C    21.2969  -11.9798
            33  C1y C    20.2416  -12.6006
            34  C1x C    19.1862  -11.9798
            35  C1y C    18.1059  -12.5918
            36  C1y C    18.0959  -13.8335
            37  C2x C    19.1512  -14.4542
            38  O2x O    20.2314  -13.8423
            39  C1a C    25.5097  -10.7382
            40  C1a C    21.2969  -10.7382
            41  C1a C    23.4076  -10.7382
            42  O1a O    22.3523  -13.8423
            43  O1a O    24.4748  -13.8422
            44  O1a O    17.0582  -11.9754
            45  C1y C    16.9341  -14.4916
            46  O1a O    15.6852  -14.9547
BOND        49
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 2
            6     5  11 1
            7     6  12 2
            8     7  13 1
            9     7  14 2
            10   11  15 1
            11   13  17 1
            12   17  18 1
            13   18  19 1
            14   18  20 2
            15   19  21 2
            16   21  22 1
            17    8  11 2
            18    9  13 2
            19   19  23 1
            20    1   2 1
            21    1   3 2
            22   16  24 1
            23    1   4 1
            24    5  25 1
            25   16   6 1
            26    2   5 2
            27    8  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   33  38 1 #Down
            40   28  39 1 #Up
            41   32  40 1 #Down
            42   30  41 1 #Down
            43   31  42 1 #Up
            44   29  43 1 #Down
            45   35  44 1 #Down
            46   37  16 2
            47   36  45 1 #Down
            48   38  45 1
            49   45  46 1


entry: C14723
name: --- - Rifamycin Z
formula: C35H41NO11
kcf:
ATOM        47
            1   C8y C    22.8085  -19.1499
            2   C8y C    21.7489  -19.7566
            3   C8y C    22.8247  -17.9363
            4   C5x C    23.8448  -19.7726
            5   C8y C    20.6946  -19.0228
            6   C5x C    21.7489  -20.9755
            7   C5x C    23.8714  -17.3457
            8   C8y C    21.7810  -17.2656
            9   C2x C    24.9163  -19.1713
            10  O5x O    23.9041  -20.9916
            11  C8y C    20.7319  -17.8349
            12  O5x O    22.6045  -21.8439
            13  C2y C    24.9163  -17.9577
            14  O5x O    23.8875  -16.1213
            15  C1a C    20.7159  -16.7560
            16  C2y C    17.7724  -21.0356
            17  N1x N    25.9761  -17.3670
            18  C5x C    25.9868  -16.1535
            19  C2y C    27.0399  -15.5671
            20  O5x O    24.9430  -15.5415
            21  C2x C    27.0559  -14.3589
            22  C2x C    26.0241  -13.7361
            23  C1a C    28.1164  -16.2120
            24  C1a C    16.8765  -21.9144
            25  O1a O    19.6081  -19.6361
            26  O1a O    21.7705  -15.8428
            27  C2x C    26.0526  -12.4610
            28  C1y C    24.9544  -11.7939
            29  C1y C    23.8682  -12.4610
            30  C1y C    22.7760  -11.8185
            31  C1y C    21.6838  -12.4610
            32  C1y C    20.5916  -11.8185
            33  C1y C    19.4994  -12.4610
            34  O7x O    18.4072  -11.8185
            35  C7x C    17.2892  -12.4519
            36  C1y C    17.2788  -13.7369
            37  C1y C    18.3710  -14.3793
            38  C1y C    19.4889  -13.7460
            39  C1a C    24.9515  -10.5336
            40  C1a C    20.5916  -10.5336
            41  C1a C    22.7760  -10.5336
            42  O1a O    21.6838  -13.7460
            43  O1a O    23.8804  -13.7459
            44  O7x O    16.2049  -11.8140
            45  C1a C    20.6043  -14.6120
            46  O1a O    18.3430  -15.6734
            47  C2x C    17.2754  -19.8177
BOND        50
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 2
            6     5  11 1
            7     6  12 2
            8     7  13 1
            9     7  14 2
            10   11  15 1
            11   13  17 1
            12   17  18 1
            13   18  19 1
            14   18  20 2
            15   19  21 2
            16   21  22 1
            17    8  11 2
            18    9  13 2
            19   19  23 1
            20    1   2 1
            21    1   3 2
            22   16  24 1
            23    1   4 1
            24    5  25 1
            25   16   6 1
            26    2   5 2
            27    8  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   33  38 1
            41   28  39 1 #Up
            42   32  40 1 #Up
            43   30  41 1 #Down
            44   31  42 1 #Down
            45   29  43 1 #Down
            46   35  44 2
            47   38  45 1
            48   37  46 1
            49   16  47 2
            50   36  47 1


entry: C14724
name: --- - Demethyl-desacetyl-rifamycin S
formula: C34H41NO11
kcf:
ATOM        46
            1   C5x C    23.3585  -18.9197
            2   C8y C    22.1823  -16.8676
            3   C8y C    22.1764  -18.2323
            4   C2x C    24.5395  -18.2425
            5   C8y C    21.0084  -18.9147
            6   C5x C    21.0098  -20.2818
            7   C8y C    19.8117  -18.2476
            8   C1y C    18.6412  -16.2041
            9   C8y C    19.8152  -16.8931
            10  C8y C    21.0005  -16.2235
            11  C1y C    18.6524  -14.8457
            12  C1y C    19.8375  -14.1763
            13  C1y C    21.0357  -12.1546
            14  C1y C    19.8513  -12.8205
            15  C1y C    22.1992  -12.8444
            16  O1a O    22.1838  -14.1941
            17  C1y C    23.3788  -12.1829
            18  C2x C    24.5361  -12.8710
            19  C2y C    26.8543  -14.2444
            20  C2x C    26.8712  -12.9000
            21  C2x C    25.7120  -12.2134
            22  C5x C    25.6784  -14.9019
            23  C5x C    23.3388  -16.1970
            24  C2y C    24.4879  -16.8865
            25  N1x N    25.6541  -16.2389
            26  O5x O    21.9742  -21.2521
            27  C1y C    17.4592  -16.8818
            28  C2x C    17.4558  -18.2413
            29  C2x C    16.2739  -18.9109
            30  O2x O    16.2645  -20.2666
            31  C1z C    18.6120  -20.2830
            32  O2x O    18.6214  -18.9272
            33  C1a C    18.6034  -21.6440
            34  C1a C    28.0237  -14.9415
            35  O1a O    16.2765  -16.1953
            36  C1a C    17.4568  -15.2370
            37  C1a C    21.0426  -10.7900
            38  C1a C    23.3943  -10.8183
            39  O1a O    17.4798  -14.1537
            40  O1a O    18.6748  -12.1165
            41  O5x O    23.3491  -14.8324
            42  O1a O    20.9881  -14.8557
            43  C1a C    18.6456  -13.1411
            44  O5x O    23.3526  -20.2845
            45  O5x O    24.5109  -14.2015
            46  C1a C    19.3163  -15.4959
BOND        49
            1     9  10 2
            2    23  24 1
            3    24  25 1
            4    25  22 1
            5    12  11 1
            6     6  26 2
            7    11   8 1
            8    28  27 1
            9    23   2 1
            10    5   3 1
            11   15  13 1
            12   13  14 1
            13   28  29 2
            14   29  30 1
            15   31  32 1
            16   30  31 1
            17   31   6 1
            18   14  12 1
            19   31  33 1
            20    5   7 2
            21   19  34 1
            22    6   5 1
            23   27  35 1
            24    2  10 1
            25   15  16 1
            26    8  36 1
            27   14  40 1
            28   18  17 1
            29   13  37 1
            30   17  15 1
            31   17  38 1
            32   32   7 1
            33   11  39 1
            34    7   9 1
            35    8  27 1
            36    2   3 2
            37   22  19 1
            38   19  20 2
            39   23  41 2
            40   20  21 1
            41   10  42 1
            42   21  18 2
            43   12  43 1
            44    3   1 1
            45    1  44 2
            46    1   4 1
            47   22  45 2
            48    4  24 2
            49    9  46 1


entry: C14725
name: --- - Demethyl-desacetyl-rifamycin SV
formula: C34H43NO11
kcf:
ATOM        46
            1   C8y C    23.3553  -18.9023
            2   C8y C    22.1804  -16.8524
            3   C8y C    22.1745  -18.2156
            4   C8x C    24.5350  -18.2257
            5   C8y C    21.0078  -18.8972
            6   C5x C    21.0092  -20.2628
            7   C8y C    19.8124  -18.2309
            8   C1y C    18.6433  -16.1896
            9   C8y C    19.8160  -16.8778
            10  C8y C    20.9999  -16.2090
            11  C1y C    18.6545  -14.8328
            12  C1y C    19.8382  -14.1641
            13  C1y C    21.0351  -12.1446
            14  C1y C    19.8520  -12.8097
            15  C1y C    22.1973  -12.8336
            16  O1a O    22.1820  -14.1818
            17  C1y C    23.3756  -12.1729
            18  C2x C    24.5316  -12.8602
            19  C2y C    26.8472  -14.2321
            20  C2x C    26.8641  -12.8892
            21  C2x C    25.7062  -12.2034
            22  C5x C    25.6727  -14.8889
            23  C8y C    23.3357  -16.1826
            24  C8y C    24.4835  -16.8713
            25  N1x N    25.6484  -16.2244
            26  O5x O    21.9725  -21.2321
            27  C1y C    17.4625  -16.8666
            28  C2x C    17.4592  -18.2246
            29  C2x C    16.2785  -18.8935
            30  O2x O    16.2692  -20.2477
            31  C1z C    18.6141  -20.2640
            32  O2x O    18.6235  -18.9097
            33  C1a C    18.6055  -21.6235
            34  C1a C    28.0154  -14.9285
            35  O1a O    16.2812  -16.1809
            36  C1a C    17.4602  -15.2933
            37  C1a C    21.0420  -10.7814
            38  C1a C    23.3911  -10.8097
            39  O1a O    18.6768  -12.1066
            40  O1a O    23.3460  -14.8195
            41  O1a O    20.9876  -14.8427
            42  C1a C    18.5776  -13.1297
            43  O1a O    23.3494  -20.2655
            44  O5x O    24.5065  -14.1893
            45  C1a C    19.1771  -15.4823
            46  O1a O    17.4170  -14.1040
BOND        49
            1     9  10 2
            2    23  24 2
            3    24  25 1
            4    25  22 1
            5    12  11 1
            6     6  26 2
            7    11   8 1
            8    28  27 1
            9    23   2 1
            10    5   3 1
            11   15  13 1
            12   13  14 1
            13   28  29 2
            14   29  30 1
            15   31  32 1
            16   30  31 1
            17   31   6 1
            18   14  12 1
            19   31  33 1
            20    5   7 2
            21   19  34 1
            22    6   5 1
            23   27  35 1 #Down
            24    2  10 1
            25   15  16 1 #Down
            26    8  36 1 #Down
            27   14  39 1 #Down
            28   18  17 1
            29   13  37 1 #Down
            30   17  15 1
            31   17  38 1 #Up
            32   32   7 1
            33    7   9 1
            34    8  27 1
            35    2   3 2
            36   22  19 1
            37   19  20 2
            38   23  40 1
            39   20  21 1
            40   10  41 1
            41   21  18 2
            42   12  42 1 #Up
            43    3   1 1
            44    1  43 1
            45    1   4 2
            46   22  44 2
            47    4  24 1
            48    9  45 1
            49   11  46 1 #Up


entry: C14726
name: --- - 2,2',3,3',4',5,5'-heptachloro-4-biphenylol
formula: C12H3Cl7O
kcf:
ATOM        20
            1   C8x C    27.1179  -20.2849
            2   C8y C    25.8561  -18.2129
            3   C8y C    28.3142  -19.5564
            4   C8y C    27.0523  -17.4844
            5   C8y C    22.2303  -21.7988
            6   C8y C    22.2674  -20.3986
            7   C8y C    24.7255  -21.7420
            8   C8y C    25.8189  -19.6132
            9   C8y C    28.2813  -18.1562
            10  C8y C    23.5292  -22.4705
            11  C8x C    23.4636  -19.6700
            12  C8y C    24.6928  -20.3418
            13  O1a O    29.4776  -17.4277
            14  X   Cl   25.9377  -22.4041
            15  X   Cl   21.0323  -19.7237
            16  X   Cl   21.1390  -22.5058
            17  X   Cl   23.4919  -23.8694
            18  X   Cl   24.6197  -17.4964
            19  X   Cl   27.0196  -16.1000
            20  X   Cl   29.5053  -20.2071
BOND        21
            1     1   3 2
            2     1   8 1
            3     2   4 1
            4     2   8 2
            5     3   9 1
            6     4   9 2
            7     5   6 2
            8     5  10 1
            9     6  11 1
            10    7  10 2
            11    7  12 1
            12    8  12 1
            13    9  13 1
            14   11  12 2
            15    7  14 1
            16    6  15 1
            17    5  16 1
            18   10  17 1
            19    2  18 1
            20    4  19 1
            21    3  20 1


entry: C14727
name: --- - 27-O-Demethyl-rifamycin SV
formula: C36H45NO12
kcf:
ATOM        49
            1   C8y C    23.9704  -18.9141
            2   C8y C    22.8329  -16.8524
            3   C8y C    22.7618  -18.2031
            4   C8x C    25.1790  -18.2031
            5   C8y C    21.6243  -18.9141
            6   C5x C    21.6243  -20.2648
            7   C8y C    20.4158  -18.2031
            8   C1y C    19.2783  -16.2125
            9   C8y C    20.4158  -16.8524
            10  C8y C    21.6243  -16.2125
            11  C1y C    19.2783  -14.7907
            12  C1y C    20.4869  -14.1508
            13  C1y C    21.6243  -12.1602
            14  C1y C    20.4869  -12.8000
            15  C1y C    22.8329  -12.8000
            16  O1a O    22.8329  -14.1508
            17  C1y C    23.9704  -12.1602
            18  C2x C    25.1790  -12.8711
            19  C2y C    27.4541  -14.2219
            20  C2x C    27.4541  -12.8711
            21  C2x C    26.3166  -12.2313
            22  C5x C    26.3166  -14.8618
            23  C8y C    23.9704  -16.1414
            24  C8y C    25.1079  -16.8524
            25  N1x N    26.2454  -16.2125
            26  O5x O    22.6197  -21.1890
            27  C1y C    18.0697  -16.8524
            28  C2x C    18.0697  -18.2031
            29  C2x C    16.9322  -18.9141
            30  O2x O    16.8611  -20.2648
            31  C1z C    19.2072  -20.2648
            32  O2x O    19.2783  -18.9141
            33  C1a C    19.2072  -21.6156
            34  C1a C    28.6627  -14.9328
            35  O1a O    16.9322  -16.1414
            36  C1a C    18.0697  -15.3616
            37  C1a C    21.6954  -10.8094
            38  C1a C    24.0415  -10.8094
            39  O1a O    19.2783  -12.0891
            40  O1a O    23.9704  -14.7907
            41  O1a O    21.6243  -14.8618
            42  C1a C    19.2783  -13.2299
            43  O1a O    23.9704  -20.2648
            44  O5x O    25.1079  -14.1508
            45  C1a C    19.8558  -15.5016
            46  O7a O    18.0697  -14.1508
            47  C7a C    16.8611  -13.4399
            48  C1a C    15.6525  -14.1508
            49  O7a O    16.8611  -12.0180
BOND        52
            1     9  10 2
            2    23  24 2
            3    24  25 1
            4    25  22 1
            5    12  11 1
            6     6  26 2
            7    11   8 1
            8    28  27 1
            9    23   2 1
            10    5   3 1
            11   15  13 1
            12   13  14 1
            13   28  29 2
            14   29  30 1
            15   31  32 1
            16   30  31 1
            17   31   6 1
            18   14  12 1
            19   31  33 1
            20    5   7 2
            21   19  34 1
            22    6   5 1
            23   27  35 1 #Down
            24    2  10 1
            25   15  16 1 #Down
            26    8  36 1 #Down
            27   14  39 1 #Down
            28   18  17 1
            29   13  37 1 #Down
            30   17  15 1
            31   17  38 1 #Up
            32   32   7 1
            33    7   9 1
            34    8  27 1
            35    2   3 2
            36   22  19 1
            37   19  20 2
            38   23  40 1
            39   20  21 1
            40   10  41 1
            41   21  18 2
            42   12  42 1 #Up
            43    3   1 1
            44    1  43 1
            45    1   4 2
            46   22  44 2
            47    4  24 1
            48    9  45 1
            49   11  46 1 #Up
            50   46  47 1
            51   47  48 1
            52   47  49 2


entry: C14728
name: --- - 2,2',3,3',4',5-Hexachloro-4-biphenylol
formula: C12H4Cl6O
kcf:
ATOM        19
            1   C8x C    17.7800  -19.6700
            2   C8y C    17.7800  -21.0700
            3   C8y C    18.9924  -21.7700
            4   C8y C    20.2049  -21.0700
            5   C8y C    20.2049  -19.6700
            6   C8x C    18.9924  -18.9700
            7   C8y C    21.4360  -18.9590
            8   C8x C    22.6412  -19.6547
            9   C8y C    23.8535  -18.9546
            10  C8y C    23.8535  -17.5546
            11  C8y C    22.6483  -16.8589
            12  C8y C    21.4359  -17.5590
            13  O1a O    25.0714  -16.8512
            14  X   Cl   20.2164  -16.8549
            15  X   Cl   22.6485  -15.4704
            16  X   Cl   25.0851  -19.6654
            17  X   Cl   21.4360  -21.7810
            18  X   Cl   18.9924  -23.1698
            19  X   Cl   16.5676  -21.7700
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    7  12 1
            14   10  13 1
            15   12  14 1
            16   11  15 1
            17    9  16 1
            18    4  17 1
            19    3  18 1
            20    2  19 1


entry: C14729
name: --- - 2',3,3',4',5-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8x C    22.1574  -20.3340
            2   C8y C    22.1574  -21.7314
            3   C8y C    23.3676  -22.4301
            4   C8y C    24.5779  -21.7314
            5   C8y C    24.5779  -20.3340
            6   C8x C    23.3676  -19.6353
            7   C8y C    25.8067  -19.6243
            8   C8x C    27.0097  -20.3187
            9   C8y C    28.2198  -19.6199
            10  C8y C    28.2198  -18.2225
            11  C8y C    27.0168  -17.5280
            12  C8x C    25.8066  -18.2268
            13  O1a O    29.4355  -17.5203
            14  X   Cl   27.0170  -16.1421
            15  X   Cl   29.4492  -20.3294
            16  X   Cl   25.8067  -22.4411
            17  X   Cl   23.3676  -23.8274
            18  X   Cl   20.9473  -22.4301
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   11  14 1
            16    9  15 1
            17    4  16 1
            18    3  17 1
            19    2  18 1


entry: C14730
name: --- - 2,2',3,4',5,5'-Hexachloro-4-biphenylol
formula: C12H4Cl6O
kcf:
ATOM        19
            1   C8y C    22.1621  -20.3383
            2   C8y C    22.1621  -21.7360
            3   C8x C    23.3725  -22.4348
            4   C8y C    24.5831  -21.7360
            5   C8y C    24.5831  -20.3383
            6   C8x C    23.3725  -19.6394
            7   C8y C    25.8121  -19.6284
            8   C8x C    27.0154  -20.3230
            9   C8y C    28.2257  -19.6240
            10  C8y C    28.2257  -18.2263
            11  C8y C    27.0225  -17.5317
            12  C8y C    25.8120  -18.2306
            13  O1a O    29.4417  -17.5240
            14  X   Cl   27.0227  -16.1455
            15  X   Cl   29.4554  -20.3337
            16  X   Cl   25.8121  -22.4458
            17  X   Cl   20.9517  -22.4348
            18  X   Cl   24.6002  -17.5310
            19  X   Cl   20.9842  -19.6587
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    7  12 1
            14   10  13 1
            15   11  14 1
            16    9  15 1
            17    4  16 1
            18    2  17 1
            19   12  18 1
            20    1  19 1


entry: C14731
name: --- - 16alpha-Bromo-17beta-estradiol - 16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol
formula: C18H23BrO2
kcf:
ATOM        21
            1   C8x C    21.0487  -21.3705
            2   C8y C    21.0487  -22.7321
            3   C8x C    22.2278  -23.4128
            4   C8y C    23.4068  -22.7321
            5   C8y C    23.4068  -21.3705
            6   C8x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1y C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  X   Br   30.5390  -18.6141
            21  O1a O    19.8448  -23.4274
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   16  20 1 #Down
            24    2  21 1


entry: C14732
formula: C20H30O3
name:
--- 
- 5-OxoETE
- (6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid
- 5-Oxoeicosatetraenoic acid
- 5-Oxoicosatetraenoic acid

kcf:
ATOM        23
            1   C5a C    22.3596  -14.8102
            2   C2b C    21.0755  -14.8160
            3   C1b C    23.4604  -15.4552
            4   O5a O    22.3301  -13.4843
            5   C2b C    19.9629  -15.4731
            6   C1b C    24.5672  -14.8102
            7   C2b C    18.8444  -14.8279
            8   C1b C    25.6739  -15.4552
            9   C2b C    17.5719  -14.8339
            10  C6a C    26.7806  -14.8102
            11  C1b C    16.4711  -16.9940
            12  O6a O    27.8932  -15.4494
            13  O6a O    26.7806  -13.5319
            14  C2b C    17.4891  -19.1956
            15  C2b C    18.7734  -19.1896
            16  C1b C    19.8742  -18.5386
            17  C2b C    20.9866  -19.1719
            18  C2b C    22.2532  -19.1659
            19  C1b C    23.3481  -18.5209
            20  C1b C    24.4428  -19.1541
            21  C1b C    25.5378  -18.5149
            22  C1b C    26.6385  -19.1482
            23  C1a C    27.7334  -18.5031
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1


entry: C14733
name: --- - 2',3',4',5'-Tetrachloro-3-biphenylol - 2',3',4',5'-Tetrachloro-3-hydroxybiphenyl
formula: C12H6Cl4O
kcf:
ATOM        17
            1   C8y C    22.1621  -20.3383
            2   C8y C    22.1621  -21.7360
            3   C8y C    23.3725  -22.4348
            4   C8y C    24.5831  -21.7360
            5   C8y C    24.5831  -20.3383
            6   C8x C    23.3725  -19.6394
            7   C8y C    25.8121  -19.6284
            8   C8x C    27.0154  -20.3230
            9   C8x C    28.2257  -19.6240
            10  C8x C    28.2257  -18.2263
            11  C8y C    27.0225  -17.5317
            12  C8x C    25.8120  -18.2306
            13  X   Cl   25.8121  -22.4458
            14  X   Cl   23.3725  -23.8324
            15  X   Cl   20.9517  -22.4348
            16  X   Cl   20.9842  -19.6587
            17  O1a O    27.0225  -16.1000
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    3  14 1
            16    2  15 1
            17    1  16 1
            18   11  17 1


entry: C14734
name: --- - 2',5'-Dichloro-3-biphenylol - 2',5'-Dichloro-3-hydroxybiphenyl
formula: C12H8Cl2O
kcf:
ATOM        15
            1   C8y C    22.7385  -20.3533
            2   C8x C    22.7385  -21.7521
            3   C8x C    23.9498  -22.4514
            4   C8y C    25.1613  -21.7521
            5   C8y C    25.1613  -20.3533
            6   C8x C    23.9498  -19.6539
            7   C8y C    26.3912  -19.6429
            8   C8x C    27.5954  -20.3380
            9   C8x C    28.8066  -19.6385
            10  C8x C    28.8066  -18.2398
            11  C8y C    27.6025  -17.5447
            12  C8x C    26.3911  -18.2441
            13  X   Cl   26.3912  -22.4624
            14  X   Cl   21.5597  -19.6732
            15  O1a O    27.6025  -16.1119
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    1  14 1
            16   11  15 1


entry: C14736
name: --- - 2',5'-Dichloro-2-biphenylol - 2',5'-Dichloro-2-hydroxybiphenyl
formula: C12H8Cl2O
kcf:
ATOM        15
            1   C8y C    22.8057  -21.0508
            2   C8x C    22.8057  -22.4494
            3   C8x C    24.0168  -23.1486
            4   C8y C    25.2282  -22.4494
            5   C8y C    25.2282  -21.0508
            6   C8x C    24.0168  -20.3515
            7   C8y C    26.4579  -20.3405
            8   C8x C    27.6620  -21.0355
            9   C8x C    28.8730  -20.3361
            10  C8x C    28.8730  -18.9375
            11  C8x C    27.6691  -18.2425
            12  C8y C    26.4578  -18.9418
            13  X   Cl   26.4579  -23.1596
            14  X   Cl   21.6270  -20.3708
            15  O1a O    25.2592  -18.2502
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15    1  14 1
            16   12  15 1


entry: C14737
name: --- - 4,3',5'-Trichloro-4'-biphenol - 3,4',5-Trichloro-4-biphenylol
formula: C12H7Cl3O
kcf:
ATOM        16
            1   C8y C    22.1536  -20.3405
            2   C8y C    22.1536  -21.7375
            3   C8y C    23.3633  -22.4359
            4   C8x C    24.5732  -21.7375
            5   C8y C    24.5732  -20.3405
            6   C8x C    23.3633  -19.6422
            7   C8y C    25.8015  -19.6311
            8   C8x C    27.0041  -20.3253
            9   C8x C    28.2137  -19.6267
            10  C8y C    28.2137  -18.2298
            11  C8x C    27.0112  -17.5357
            12  C8x C    25.8014  -18.2342
            13  O1a O    20.9478  -22.4337
            14  X   Cl   29.4376  -17.5229
            15  X   Cl   23.3629  -23.8699
            16  X   Cl   20.9295  -19.6333
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   10  14 1
            16    3  15 1
            17    1  16 1


entry: C14738
name: --- - Indanestrol
formula: C18H20O2
kcf:
ATOM        20
            1   C8y C    21.4350  -19.1336
            2   C8x C    21.4350  -20.5350
            3   C8x C    22.6485  -21.2357
            4   C8y C    23.8622  -20.5350
            5   C8y C    23.8622  -19.1336
            6   C8x C    22.6485  -18.4329
            7   C1y C    25.1951  -20.9680
            8   C1y C    26.0188  -19.8343
            9   C1y C    25.1951  -18.7006
            10  C8y C    27.3908  -19.8343
            11  C8x C    28.0915  -21.0479
            12  C8x C    29.4929  -21.0479
            13  C8y C    30.1936  -19.8343
            14  C8x C    29.4929  -18.6207
            15  C8x C    28.0915  -18.6207
            16  C1a C    25.6266  -17.3725
            17  O1a O    20.2214  -18.4329
            18  C1b C    25.6266  -22.2961
            19  C1a C    27.0074  -22.5896
            20  O1a O    31.5698  -19.8339
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    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1
            19    1  17 1
            20    7  18 1
            21   18  19 1
            22   13  20 1


entry: C14739
formula: C18H20O4
name:
--- 
- alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol
- 3,4,3',4'-Tetrahydroxy-alpha,alpha'-diethylstilbene

kcf:
ATOM        22
            1   C2c C    24.5918  -19.2763
            2   C2c C    24.6031  -20.6702
            3   C8y C    23.3728  -18.5822
            4   C8y C    25.8164  -21.3700
            5   C8x C    22.1595  -19.2763
            6   C8x C    23.3728  -17.1768
            7   C8x C    25.8164  -22.7698
            8   C8x C    27.0295  -20.6643
            9   C8y C    20.9466  -18.5822
            10  C8x C    22.1595  -16.4710
            11  C8x C    27.0354  -23.4696
            12  C8y C    28.2483  -21.3641
            13  C8y C    20.9466  -17.1768
            14  C8y C    28.2483  -22.7638
            15  C1b C    25.8131  -18.5594
            16  C1a C    27.0312  -19.2510
            17  C1b C    23.3916  -21.3766
            18  C1a C    22.1959  -20.6929
            19  O1a O    19.7427  -16.4843
            20  O1a O    29.4782  -23.4709
            21  O1a O    29.4897  -20.6452
            22  O1a O    19.7375  -19.2834
BOND        23
            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   12  21 1
            23    9  22 1


entry: C14740
formula: C18H20O3
name:
--- 
- alpha,alpha'-Diethyl-3,4,4'-stilbenetriol
- 3,4,4'-Trihydroxy-alpha,alpha'-diethylstilbene
- (E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol

kcf:
ATOM        21
            1   C2c C    25.2429  -19.2380
            2   C2c C    25.2542  -20.6291
            3   C8y C    24.0264  -18.5453
            4   C8y C    26.4651  -21.3275
            5   C8x C    22.8155  -19.2380
            6   C8x C    24.0264  -17.1427
            7   C8x C    26.4651  -22.7246
            8   C8x C    27.6758  -20.6232
            9   C8y C    21.6050  -18.5453
            10  C8x C    22.8155  -16.4383
            11  C8x C    27.6817  -23.4230
            12  C8x C    28.8922  -21.3217
            13  C8y C    21.6050  -17.1427
            14  C8y C    28.8922  -22.7186
            15  C1b C    26.4618  -18.5225
            16  C1a C    27.6775  -19.2128
            17  C1b C    24.0451  -21.3341
            18  C1a C    22.8518  -20.6518
            19  O1a O    20.4035  -16.4515
            20  O1a O    30.1196  -23.4243
            21  O1a O    20.3983  -19.2451
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    9  13 2
            13   11  14 2
            14   10  13 1
            15   12  14 1
            16    1  15 1
            17   15  16 1
            18    2  17 1
            19   17  18 1
            20   13  19 1
            21   14  20 1
            22    9  21 1


entry: C14741
name: --- - 4-Isopropyl-3-methylphenol - 4-Isopropyl-m-cresol - o-Cymen-5y-ol
formula: C10H14O
kcf:
ATOM        11
            1   C8x C    19.1800  -18.6200
            2   C8y C    19.1800  -20.0200
            3   C8x C    20.3924  -20.7200
            4   C8x C    21.6049  -20.0200
            5   C8y C    21.6049  -18.6200
            6   C8y C    20.3924  -17.9200
            7   O1a O    17.9676  -20.7200
            8   C1c C    22.8360  -17.9090
            9   C1a C    24.0412  -18.6047
            10  C1a C    22.8357  -16.5201
            11  C1a C    20.3924  -16.5202
BOND        11
            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    8  10 1
            11    6  11 1


entry: C14742
name: --- - N-Nitrosodiphenylamine
formula: C12H10N2O
kcf:
ATOM        15
            1   C8x C    16.1000  -18.3400
            2   C8x C    16.1000  -19.7400
            3   C8x C    17.3124  -20.4400
            4   C8x C    18.5249  -19.7400
            5   C8y C    18.5249  -18.3400
            6   C8x C    17.3124  -17.6400
            7   N1c N    19.7560  -17.6290
            8   C8y C    20.9612  -18.3247
            9   C8x C    20.9616  -19.7396
            10  C8x C    22.1742  -20.4393
            11  C8x C    23.3865  -19.7389
            12  C8x C    23.3860  -18.3239
            13  C8x C    22.1734  -17.6243
            14  N2b N    19.7557  -16.2401
            15  O3a O    18.5314  -15.5334
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 2


entry: C14743
name: --- - Isophorone - 1,1,3-Trimethyl-3-cyclohexene-5-one
formula: C9H14O
kcf:
ATOM        10
            1   C1x C    24.6056  -19.9873
            2   C1z C    23.3803  -19.2881
            3   C2y C    24.6056  -21.3986
            4   C1x C    22.1742  -19.9873
            5   C1a C    22.4547  -18.1508
            6   C1a C    24.2068  -18.1455
            7   C2x C    23.3803  -22.1108
            8   C1a C    25.8182  -22.0917
            9   C5x C    22.1742  -21.3986
            10  O5x O    20.9617  -22.0917
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 2
            7     3   8 1
            8     4   9 1
            9     9  10 2
            10    7   9 1


entry: C14744
name: --- - Dacthal - Chlorthal-dimethyl - Dimethyl 2,3,5,6-tetrachloroterephthalate
formula: C10H6Cl4O4
kcf:
ATOM        18
            1   C8y C    20.2300  -20.0200
            2   C8y C    20.2300  -21.4200
            3   C8y C    21.4424  -22.1200
            4   C8y C    22.6549  -21.4200
            5   C8y C    22.6549  -20.0200
            6   C8y C    21.4424  -19.3200
            7   X   Cl   19.0176  -19.3200
            8   X   Cl   21.4424  -17.9202
            9   X   Cl   21.4424  -23.5198
            10  X   Cl   23.8860  -22.1310
            11  C7a C    19.0176  -22.1200
            12  C7a C    23.8860  -19.3090
            13  O7a O    25.0912  -20.0047
            14  O7a O    23.8857  -17.9201
            15  O7a O    17.8221  -21.4296
            16  O7a O    19.0175  -23.5198
            17  C1a C    26.2735  -19.3219
            18  C1a C    16.6347  -22.1151
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     1   7 1
            8     6   8 1
            9     3   9 1
            10    4  10 1
            11    2  11 1
            12    5  12 1
            13   12  13 1
            14   12  14 2
            15   11  15 1
            16   11  16 2
            17   13  17 1
            18   15  18 1


entry: C14745
name: --- - Zindoxifene
formula: C21H21NO4
kcf:
ATOM        26
            1   C8y C    20.7516  -19.1484
            2   C8x C    20.7516  -20.5509
            3   C8x C    21.9660  -21.2521
            4   C8y C    23.1807  -20.5509
            5   C8y C    23.1807  -19.1484
            6   C8x C    21.9660  -18.4472
            7   N4y N    24.5146  -20.9842
            8   C8y C    25.3389  -19.8497
            9   C8y C    24.5146  -18.7151
            10  C8y C    26.7120  -19.8497
            11  C8x C    27.4133  -21.0642
            12  C8x C    28.8157  -21.0642
            13  C8y C    29.5170  -19.8497
            14  C8x C    28.8157  -18.6351
            15  C8x C    27.4133  -18.6351
            16  C1a C    24.9464  -17.3860
            17  O7a O    19.5371  -18.4472
            18  C1b C    24.9464  -22.3134
            19  C1a C    26.3283  -22.6071
            20  O7a O    30.8942  -19.8493
            21  C7a C    31.6019  -21.0734
            22  C1a C    32.9700  -21.0725
            23  O7a O    30.8966  -22.2974
            24  C7a C    18.3051  -19.1580
            25  C1a C    17.1285  -18.4783
            26  O7a O    18.3041  -20.5795
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 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1
            19    1  17 1
            20    7  18 1
            21   18  19 1
            22   13  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   17  24 1
            27   24  25 1
            28   24  26 2


entry: C14746
name: --- - Chlorphenamidine - Chlordimeform - N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine
formula: C10H13ClN2
kcf:
ATOM        13
            1   C8x C    13.3700  -17.0800
            2   C8y C    13.3700  -18.4800
            3   C8x C    14.5824  -19.1800
            4   C8y C    15.7949  -18.4800
            5   C8y C    15.7949  -17.0800
            6   C8x C    14.5824  -16.3800
            7   X   Cl   12.1576  -19.1800
            8   C1a C    17.0260  -19.1910
            9   N2b N    17.0260  -16.3690
            10  C2b C    18.2312  -17.0647
            11  N1c N    19.4135  -16.3819
            12  C1a C    20.6075  -17.0712
            13  C1a C    19.4135  -14.9802
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 1


entry: C14747
name: --- - 2,2'-Bisphenol F - Bis(2-hydroxyphenyl)methane
formula: C13H12O2
kcf:
ATOM        15
            1   C8x C    10.7800  -19.1100
            2   C8x C    10.7800  -20.5100
            3   C8x C    11.9924  -21.2100
            4   C8x C    13.2049  -20.5100
            5   C8y C    13.2049  -19.1100
            6   C8y C    11.9924  -18.4100
            7   C1b C    14.4360  -18.3990
            8   C8y C    15.6412  -19.0947
            9   C8x C    15.6416  -20.5096
            10  C8x C    16.8542  -21.2093
            11  C8x C    18.0665  -20.5089
            12  C8x C    18.0660  -19.0939
            13  C8y C    16.8534  -18.3943
            14  O1a O    11.9924  -17.0102
            15  O1a O    16.8532  -17.0101
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16   13  15 1


entry: C14748
formula: C20H32O3
name:
--- 
- 20-HETE
- (5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid
- 20-Hydroxyeicosatetraenoic acid
- 20-Hydroxyicosatetraenoic acid
- 20-Hydroxy arachidonic acid

kcf:
ATOM        23
            1   C2b C    18.9074  -16.5105
            2   C2b C    20.3045  -16.5105
            3   C1b C    17.6927  -17.2125
            4   C1b C    21.5190  -17.2125
            5   C2b C    16.4853  -16.5105
            6   C2b C    22.7336  -16.5105
            7   C2b C    15.0812  -16.5105
            8   C2b C    24.1308  -16.5105
            9   C1b C    13.8806  -17.2125
            10  C1b C    25.3451  -17.2125
            11  C1b C    12.6590  -16.5105
            12  C2b C    26.5527  -16.5105
            13  C1b C    11.4443  -17.2125
            14  C2b C    27.9569  -16.5105
            15  C6a C    10.2369  -16.5105
            16  C1b C    29.1714  -17.2125
            17  O6a O     9.0224  -17.2125
            18  O6a O    10.2369  -15.1132
            19  C1b C    30.3790  -16.5105
            20  C1b C    31.5936  -17.2125
            21  C1b C    32.8011  -16.5105
            22  C1b C    34.0414  -17.2217
            23  O1a O    35.2364  -16.5270
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1


entry: C14749
formula: C20H32O3
name:
--- 
- 19(S)-HETE
- (19S)-Hydroxyeicosatetraenoic acid
- (19S)-Hydroxyicosatetraenoic acid
- (19S)-Hydroxy arachidonic acid

kcf:
ATOM        23
            1   C2b C    18.9680  -15.6264
            2   C2b C    20.3490  -15.6264
            3   C1b C    17.7674  -16.3204
            4   C1b C    21.5493  -16.3204
            5   C2b C    16.5740  -15.6264
            6   C2b C    22.7498  -15.6264
            7   C2b C    15.1862  -15.6264
            8   C2b C    24.1309  -15.6264
            9   C1b C    13.9995  -16.3204
            10  C1b C    25.3310  -16.3204
            11  C1b C    12.7921  -15.6264
            12  C2b C    26.5246  -15.6264
            13  C1b C    11.5914  -16.3204
            14  C2b C    27.9125  -15.6264
            15  C6a C    10.3981  -15.6264
            16  C1b C    29.1129  -16.3204
            17  O6a O     9.1978  -16.3204
            18  O6a O    10.3981  -14.2454
            19  C1b C    30.3065  -15.6264
            20  C1b C    31.5070  -16.3204
            21  C1c C    32.7005  -15.6264
            22  C1a C    33.9264  -16.3294
            23  O1a O    32.6963  -14.2100
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Down


entry: C14750
name: --- - alpha-Zearalenol - trans-Zearalenol
formula: C18H24O5
kcf:
ATOM        23
            1   C8x C    16.6600  -17.2900
            2   C8y C    16.6600  -18.6900
            3   C8x C    17.8500  -19.3900
            4   C8y C    19.1100  -18.6900
            5   C8y C    19.1100  -17.2900
            6   C8y C    17.8500  -16.5900
            7   O1a O    17.8500  -15.1900
            8   O1a O    15.4700  -19.3900
            9   C7x C    20.3000  -16.5900
            10  O7x O    21.4900  -17.2900
            11  C1y C    22.6800  -16.5900
            12  C1x C    23.8700  -17.2900
            13  C1x C    25.0600  -16.5900
            14  C1x C    26.2500  -17.2900
            15  C1y C    26.2500  -18.6900
            16  O1a O    27.4400  -19.3900
            17  C1x C    25.0600  -19.3900
            18  C1x C    23.8700  -18.6900
            19  C1x C    22.6800  -19.3900
            20  C2x C    21.4900  -18.6900
            21  C2x C    20.3000  -19.3900
            22  O7x O    20.3000  -15.1900
            23  C1a C    22.6800  -15.1900
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     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1 #Down
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up


entry: C14751
name: --- - beta-Zearalenol - beta-trans-Zearalenol
formula: C18H24O5
kcf:
ATOM        23
            1   C8x C    20.3435  -19.9978
            2   C8y C    20.3435  -21.4073
            3   C8x C    21.5416  -22.1121
            4   C8y C    22.8102  -21.4073
            5   C8y C    22.8102  -19.9978
            6   C8y C    21.5416  -19.2930
            7   O1a O    21.5416  -17.8835
            8   O1a O    19.1454  -22.1121
            9   C7x C    24.0083  -19.2930
            10  O7x O    25.2064  -19.9978
            11  C1y C    26.4045  -19.2930
            12  C1x C    27.6026  -19.9978
            13  C1x C    28.8007  -19.2930
            14  C1x C    29.9988  -19.9978
            15  C1y C    29.9988  -21.4073
            16  O1a O    31.1970  -22.1121
            17  C1x C    28.8007  -22.1121
            18  C1x C    27.6026  -21.4073
            19  C1x C    26.4045  -22.1121
            20  C2x C    25.2064  -21.4073
            21  C2x C    24.0083  -22.1121
            22  O7x O    24.0083  -17.8835
            23  C1a C    26.4045  -17.8835
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     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up


entry: C14752
name: --- - alpha-Zearalanol - Zeranol
formula: C18H26O5
kcf:
ATOM        23
            1   C8x C    19.9935  -18.7378
            2   C8y C    19.9935  -20.1473
            3   C8x C    21.1916  -20.8521
            4   C8y C    22.4602  -20.1473
            5   C8y C    22.4602  -18.7378
            6   C8y C    21.1916  -18.0330
            7   O1a O    21.1916  -16.6235
            8   O1a O    18.7954  -20.8521
            9   C7x C    23.6583  -18.0330
            10  O7x O    24.8564  -18.7378
            11  C1y C    26.0545  -18.0330
            12  C1x C    27.2526  -18.7378
            13  C1x C    28.4506  -18.0330
            14  C1x C    29.6487  -18.7378
            15  C1y C    29.6487  -20.1473
            16  O1a O    30.8469  -20.8521
            17  C1x C    28.4506  -20.8521
            18  C1x C    27.2526  -20.1473
            19  C1x C    26.0545  -20.8521
            20  C1x C    24.8564  -20.1473
            21  C1x C    23.6583  -20.8521
            22  O7x O    23.6583  -16.6235
            23  C1a C    26.0545  -16.6235
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     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1 #Down
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up


entry: C14753
name: --- - beta-Zearalanol - Taleranol
formula: C18H26O5
kcf:
ATOM        23
            1   C8x C    19.9936  -18.7379
            2   C8y C    19.9936  -20.1474
            3   C8x C    21.1917  -20.8522
            4   C8y C    22.4603  -20.1474
            5   C8y C    22.4603  -18.7379
            6   C8y C    21.1917  -18.0331
            7   O1a O    21.1917  -16.6236
            8   O1a O    18.7955  -20.8522
            9   C7x C    23.6584  -18.0331
            10  O7x O    24.8565  -18.7379
            11  C1y C    26.0546  -18.0331
            12  C1x C    27.2527  -18.7379
            13  C1x C    28.4507  -18.0331
            14  C1x C    29.6488  -18.7379
            15  C1y C    29.6488  -20.1474
            16  O1a O    30.8470  -20.8522
            17  C1x C    28.4507  -20.8522
            18  C1x C    27.2527  -20.1474
            19  C1x C    26.0546  -20.8522
            20  C1x C    24.8565  -20.1474
            21  C1x C    23.6584  -20.8522
            22  O7x O    23.6584  -16.6236
            23  C1a C    26.0546  -16.6236
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     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up


entry: C14754
name: --- - Zearalanone - (S)-Zearalanone
formula: C18H24O5
kcf:
ATOM        23
            1   C8x C    20.3436  -19.9979
            2   C8y C    20.3436  -21.4074
            3   C8x C    21.5417  -22.1122
            4   C8y C    22.8103  -21.4074
            5   C8y C    22.8103  -19.9979
            6   C8y C    21.5417  -19.2931
            7   O1a O    21.5417  -17.8836
            8   O1a O    19.1455  -22.1122
            9   C7x C    24.0084  -19.2931
            10  O7x O    25.2065  -19.9979
            11  C1y C    26.4046  -19.2931
            12  C1x C    27.6027  -19.9979
            13  C1x C    28.8007  -19.2931
            14  C1x C    29.9988  -19.9979
            15  C5x C    29.9988  -21.4074
            16  O5x O    31.1970  -22.1122
            17  C1x C    28.8007  -22.1122
            18  C1x C    27.6027  -21.4074
            19  C1x C    26.4046  -22.1122
            20  C1x C    25.2065  -21.4074
            21  C1x C    24.0084  -22.1122
            22  O7x O    24.0084  -17.8836
            23  C1a C    26.4046  -17.8836
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     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up


entry: C14755
name: --- - 2-Chloro-4-biphenylol - 2-Chloro-4-hydroxybiphenyl
formula: C12H9ClO
kcf:
ATOM        14
            1   C8x C    13.0200  -21.0700
            2   C8x C    13.0200  -22.4700
            3   C8x C    14.2324  -23.1700
            4   C8x C    15.4449  -22.4700
            5   C8y C    15.4449  -21.0700
            6   C8x C    14.2324  -20.3700
            7   C8y C    16.6760  -20.3590
            8   C8x C    17.8812  -21.0547
            9   C8x C    19.0935  -20.3546
            10  C8y C    19.0935  -18.9546
            11  C8x C    17.8883  -18.2589
            12  C8y C    16.6759  -18.9590
            13  O1a O    20.3114  -18.2512
            14  X   Cl   15.4564  -18.2549
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   12  14 1


entry: C14756
name: --- - 2,2',3,6,6'-Pentachloro-4-biphenylol
formula: C12H5Cl5O
kcf:
ATOM        18
            1   C8x C    21.5480  -20.3505
            2   C8x C    21.5480  -21.7492
            3   C8x C    22.7592  -22.4486
            4   C8y C    23.9706  -21.7492
            5   C8y C    23.9706  -20.3505
            6   C8y C    22.7592  -19.6512
            7   C8y C    25.2006  -19.6402
            8   C8y C    26.4047  -20.3352
            9   C8x C    27.6158  -19.6358
            10  C8y C    27.6158  -18.2371
            11  C8y C    26.4118  -17.5420
            12  C8y C    25.2005  -18.2415
            13  O1a O    28.8326  -17.5343
            14  X   Cl   23.9821  -17.5380
            15  X   Cl   26.4112  -16.1702
            16  X   Cl   26.4052  -21.7699
            17  X   Cl   25.1685  -22.4413
            18  X   Cl   22.7591  -18.2700
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   12  14 1
            16   11  15 1
            17    8  16 1
            18    4  17 1
            19    6  18 1


entry: C14757
formula: C21H26O3
name:
--- 
- Moxestrol
- 11beta-Methoxy-17alpha-ethinylestradiol
- 17alpha-Ethinyl-11beta-methoxy-1,3,5(10)-estratrien-3,17-diol

kcf:
ATOM        24
            1   C8x C    21.0487  -21.3705
            2   C8y C    21.0487  -22.7321
            3   C8x C    22.2278  -23.4128
            4   C8y C    23.4068  -22.7321
            5   C8y C    23.4068  -21.3705
            6   C8x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1y C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1z C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  O1a O    19.8448  -23.4274
            21  O2a O    23.3579  -18.6194
            22  C1a C    22.1619  -19.3100
            23  C3b C    29.4700  -18.2700
            24  C3a C    30.7300  -17.9200
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 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1
            24   14  21 1 #Up
            25   21  22 1
            26   17  23 1 #Down
            27   23  24 3


entry: C14758
formula: C34H55NO3
name:
--- 
- ICI 164384
- N-n-Butyl-N-methyl-11-[3,17beta-dihydroxyestra-1,3,5(10)-trien- 7alpha-yl]undecanamide

kcf:
ATOM        38
            1   C8x C    21.0487  -21.3705
            2   C8y C    21.0487  -22.7321
            3   C8x C    22.2278  -23.4128
            4   C8y C    23.4068  -22.7321
            5   C8y C    23.4068  -21.3705
            6   C8x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1y C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1x C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  O1a O    19.8448  -23.4274
            21  C1b C    26.9814  -23.4343
            22  C1b C    28.1634  -22.7517
            23  C1b C    29.3575  -23.4412
            24  C1b C    30.5454  -22.7552
            25  C1b C    31.7365  -23.4429
            26  C1b C    32.9260  -22.7561
            27  C1b C    34.1162  -23.4434
            28  C1b C    35.3061  -22.7564
            29  C1b C    36.4962  -23.4435
            30  C1b C    37.6861  -22.7564
            31  C5a C    38.8761  -23.4436
            32  N1c N    40.0661  -22.7564
            33  O5a O    38.8762  -24.8498
            34  C1b C    41.2561  -23.4436
            35  C1a C    40.0662  -21.3502
            36  C1b C    42.4461  -22.7564
            37  C1b C    43.6361  -23.4436
            38  C1a C    44.8261  -22.7564
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1
            24    8  21 1 #Down
            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   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   36  37 1
            41   37  38 1


entry: C14759
name: --- - 4-Aminophenyl ether - 4,4'-Oxybisbenzenamine - 4,4'-Oxydianiline
formula: C12H12N2O
kcf:
ATOM        15
            1   C8x C    19.9500  -17.4300
            2   C8y C    19.9500  -18.8300
            3   C8x C    21.1624  -19.5300
            4   C8x C    22.3749  -18.8300
            5   C8y C    22.3749  -17.4300
            6   C8x C    21.1624  -16.7300
            7   O2a O    23.6060  -16.7190
            8   N1a N    18.7376  -19.5300
            9   C8y C    24.8112  -17.4147
            10  C8x C    24.8116  -18.8296
            11  C8x C    26.0242  -19.5293
            12  C8y C    27.2365  -18.8289
            13  C8x C    27.2360  -17.4139
            14  C8x C    26.0234  -16.7143
            15  N1a N    28.4447  -19.5260
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     2   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   12  15 1


entry: C14760
name: --- - Amaranth
formula: C20H11N2O10S3. 3Na
kcf:
ATOM        38
            1   C8x C    22.5190  -17.8242
            2   C8y C    22.5190  -19.2145
            3   C8y C    23.7230  -19.9097
            4   C8y C    24.9272  -19.2145
            5   C8y C    24.9272  -17.8242
            6   C8y C    23.7230  -17.1290
            7   C8x C    21.3149  -19.9097
            8   C8y C    21.3149  -21.3001
            9   C8x C    22.5190  -21.9953
            10  C8x C    23.7230  -21.3001
            11  N2b N    26.1498  -19.9206
            12  N2b N    26.1495  -21.3000
            13  C8y C    27.3418  -21.9887
            14  C8y C    27.3416  -23.3854
            15  C8y C    28.5456  -24.0807
            16  C8y C    29.7498  -23.3857
            17  C8x C    29.7500  -21.9890
            18  C8x C    28.5460  -21.2936
            19  C8x C    26.1374  -24.0804
            20  C8x C    26.1372  -25.4708
            21  C8x C    27.3413  -26.1662
            22  C8x C    28.5454  -25.4711
            23  S4a S    30.9530  -24.0806
            24  O0  O    32.1125  -24.7760 #-
            25  O3c O    31.6259  -22.8990
            26  O3c O    30.2355  -25.2626
            27  O1a O    26.1498  -17.1181
            28  S4a S    23.7230  -15.7388
            29  O3c O    22.3104  -15.7386
            30  O3c O    25.0912  -15.7386
            31  O0  O    23.7008  -14.3482 #-
            32  S4a S    20.1276  -21.9857
            33  O3c O    19.2516  -20.7439
            34  O3c O    21.1286  -23.3161
            35  O0  O    19.0431  -22.8990 #-
            36  Z   Na   22.0323  -13.7921 #+
            37  Z   Na   16.8880  -22.9685 #+
            38  Z   Na   33.5724  -24.8455 #+
BOND        38
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 2
            14   12  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   14  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   15  22 1
            26   16  23 1
            27   23  24 1
            28   23  25 2
            29   23  26 2
            30    5  27 1
            31    6  28 1
            32   28  29 2
            33   28  30 2
            34   28  31 1
            35    8  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1


entry: C14761
name: --- - trans,trans-1,4-Diphenyl-1,3-butadiene
formula: C16H14
kcf:
ATOM        16
            1   C8x C    12.5300  -22.0500
            2   C8x C    12.5300  -23.4500
            3   C8x C    13.7424  -24.1500
            4   C8x C    14.9549  -23.4500
            5   C8y C    14.9549  -22.0500
            6   C8x C    13.7424  -21.3500
            7   C2b C    16.1860  -21.3390
            8   C2b C    17.3912  -22.0347
            9   C2b C    18.5735  -21.3519
            10  C2b C    19.7675  -22.0412
            11  C8y C    20.9554  -21.3552
            12  C8x C    22.1465  -22.0429
            13  C8x C    23.3590  -21.3429
            14  C8x C    23.3590  -19.9429
            15  C8x C    22.1679  -19.2552
            16  C8x C    20.9555  -19.9552
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1


entry: C14762
formula: C18H32O3
name:
--- 
- 13(S)-HODE
- (13S)-Hydroxyoctadecadienoic acid
- (9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid

kcf:
ATOM        21
            1   C1b C    19.4712  -16.5236
            2   C1b C    20.6843  -17.2179
            3   C1b C    18.2516  -17.2241
            4   C2b C    21.9041  -16.5174
            5   C1b C    17.0383  -16.5299
            6   C2b C    23.3050  -16.5174
            7   C1b C    15.8249  -17.2304
            8   C2b C    24.5370  -17.1803
            9   C1b C    14.6117  -16.5361
            10  C2b C    25.7502  -16.4799
            11  C1b C    13.3922  -17.2366
            12  C1c C    27.1513  -16.4799
            13  C6a C    12.1788  -16.5425
            14  C1b C    28.3833  -17.1490
            15  O6a O    10.9593  -17.2429
            16  O6a O    12.1725  -15.1477
            17  C1b C    29.5715  -16.4173
            18  C1b C    30.8037  -17.0741
            19  C1b C    31.9919  -16.3422
            20  C1a C    33.2239  -16.9990
            21  O1a O    27.5036  -14.2528
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   12  21 1 #Up


entry: C14763
name: --- - trans-4-Hydroxystilbene - (E)-4-Stilbenol
formula: C14H12O
kcf:
ATOM        15
            1   C2b C    24.5850  -19.6378
            2   C8x C    20.9402  -20.3139
            3   C8x C    20.9321  -21.7142
            4   C8x C    22.1447  -22.4247
            5   C8x C    23.3581  -21.7281
            6   C8y C    23.3662  -20.3277
            7   C8x C    22.1607  -19.6241
            8   C2b C    25.7875  -20.3417
            9   C8y C    27.0053  -19.6523
            10  C8x C    28.2076  -20.3588
            11  C8x C    29.4254  -19.6696
            12  C8y C    29.4339  -18.2692
            13  C8x C    28.2245  -17.5582
            14  C8x C    27.0067  -18.2547
            15  O1a O    30.6517  -17.5729
BOND        16
            1     2   3 2
            2     1   8 2
            3     3   4 1
            4     8   9 1
            5     4   5 2
            6     5   6 1
            7     6   7 2
            8     7   2 1
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
            16   12  15 1


entry: C14764
name: --- - 2-Thiophenesulfonamide
formula: C4H5NO2S2
kcf:
ATOM        9
            1   C8y C    20.5702  -16.1755
            2   S2x S    21.7052  -15.3506
            3   C8x C    21.0091  -17.5034
            4   S4a S    19.1720  -16.1695
            5   C8x C    22.8403  -16.1755
            6   C8x C    22.4073  -17.5034
            7   N1a N    19.1603  -17.5679
            8   O3c O    19.1603  -14.7713
            9   O3c O    17.7679  -16.1695
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5   6 2


entry: C14765
name: --- - 13-OxoODE - 13-KODE - (9Z,11E)-13-Oxooctadeca-9,11-dienoic acid
formula: C18H30O3
kcf:
ATOM        21
            1   C1b C    19.5942  -16.9440
            2   C1b C    20.7714  -17.6177
            3   C1b C    18.4108  -17.6237
            4   C2b C    21.9550  -16.9379
            5   C1b C    17.2334  -16.9501
            6   C2b C    23.3144  -16.9379
            7   C1b C    16.0560  -17.6298
            8   C2b C    24.5099  -17.5812
            9   C1b C    14.8787  -16.9561
            10  C2b C    25.6872  -16.9016
            11  C1b C    13.6954  -17.6358
            12  C5a C    27.0467  -16.9016
            13  C6a C    12.5179  -16.9623
            14  C1b C    28.2422  -17.5508
            15  O6a O    11.3345  -17.6419
            16  O6a O    12.5118  -15.6088
            17  C1b C    29.3952  -16.8408
            18  C1b C    30.5909  -17.4782
            19  C1b C    31.7439  -16.7679
            20  C1a C    32.9394  -17.4053
            21  O5a O    27.3886  -15.4405
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   12  21 2


entry: C14766
name: --- - 9-OxoODE - 9-KODE - (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid
formula: C18H30O3
kcf:
ATOM        21
            1   C1b C    19.5273  -16.6004
            2   C1b C    20.7342  -17.2911
            3   C1b C    18.3142  -17.2972
            4   C5a C    21.9476  -16.5942
            5   C1b C    17.1071  -16.6067
            6   C2b C    23.1312  -17.2242
            7   C1b C    15.9001  -17.3035
            8   C2b C    24.3568  -16.6237
            9   C1b C    14.6932  -16.6128
            10  C2b C    25.7037  -17.1870
            11  C1b C    13.4801  -17.3096
            12  C2b C    27.1674  -17.1870
            13  C6a C    12.2729  -16.6192
            14  C1b C    28.3930  -16.5225
            15  O6a O    11.0598  -17.3159
            16  O6a O    12.2667  -15.2316
            17  C1b C    29.5750  -17.1246
            18  C1b C    30.8008  -16.4481
            19  C1b C    31.9828  -17.0499
            20  C1a C    33.2084  -16.4433
            21  O5a O    22.0080  -15.2460
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    4  21 2


entry: C14767
formula: C18H32O3
name:
--- 
- 9(S)-HODE
- (9S)-Hydroxyoctadecadienoic acid
- (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid

kcf:
ATOM        21
            1   C1b C    19.5050  -16.4800
            2   C1b C    20.7235  -17.1773
            3   C1b C    18.2803  -17.1835
            4   C1c C    21.9486  -16.4737
            5   C1b C    17.0616  -16.4863
            6   C2b C    23.1436  -17.1098
            7   C1b C    15.8429  -17.1898
            8   C2b C    24.3809  -16.5035
            9   C1b C    14.6244  -16.4925
            10  C2b C    25.7408  -17.0722
            11  C1b C    13.3997  -17.1960
            12  C2b C    27.2186  -17.0722
            13  C6a C    12.1809  -16.4990
            14  C1b C    28.4559  -16.4013
            15  O6a O    10.9561  -17.2024
            16  O6a O    12.1746  -15.0980
            17  C1b C    29.6493  -17.0092
            18  C1b C    30.8869  -16.3262
            19  C1b C    32.0803  -16.9338
            20  C1a C    33.3176  -16.3214
            21  O1a O    22.0096  -14.8326
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    4  21 1 #Down


entry: C14768
formula: C20H32O3
name:
--- 
- 5,6-EET
- (8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoic acid
- (8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoic acid

kcf:
ATOM        23
            1   C1y C    22.3585  -15.7236
            2   C1y C    21.0904  -15.7294
            3   C1b C    23.4456  -16.3605
            4   C1b C    19.9916  -16.3782
            5   C1b C    24.5386  -15.7236
            6   C2b C    18.8871  -15.7411
            7   C1b C    25.6314  -16.3605
            8   C2b C    17.6305  -15.7470
            9   C6a C    26.7243  -15.7236
            10  C1b C    16.5434  -17.5302
            11  O6a O    27.8230  -16.3548
            12  O6a O    26.7243  -14.4613
            13  C2b C    17.5487  -19.3543
            14  C2b C    18.8169  -19.3484
            15  C1b C    19.9040  -18.7055
            16  C2b C    21.0026  -19.3309
            17  C2b C    22.2534  -19.3250
            18  C1b C    23.3346  -18.6881
            19  C1b C    24.4157  -19.3133
            20  C1b C    25.4970  -18.6821
            21  C1b C    26.5839  -19.3075
            22  C1a C    27.6652  -18.6704
            23  O2x O    21.7700  -14.5600
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    2  23 1
            23   23   1 1


entry: C14769
formula: C20H32O3
name:
--- 
- 8,9-EET
- (5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoic acid
- (5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoic acid

kcf:
ATOM        23
            1   C2b C    22.3537  -14.9877
            2   C2b C    21.0263  -14.9938
            3   C1b C    23.4918  -15.6545
            4   C1b C    19.8761  -15.6730
            5   C1b C    24.6359  -14.9877
            6   C1y C    18.7199  -15.0061
            7   C1b C    25.7799  -15.6545
            8   C1y C    17.4045  -15.0123
            9   C6a C    26.9240  -14.9877
            10  C1b C    16.2664  -16.8789
            11  O6a O    28.0741  -15.6486
            12  O6a O    26.9240  -13.6664
            13  C2b C    17.3189  -18.7884
            14  C2b C    18.6464  -18.7823
            15  C1b C    19.7844  -18.1092
            16  C2b C    20.9344  -18.7640
            17  C2b C    22.2438  -18.7578
            18  C1b C    23.3755  -18.0910
            19  C1b C    24.5072  -18.7455
            20  C1b C    25.6392  -18.0848
            21  C1b C    26.7770  -18.7394
            22  C1a C    27.9089  -18.0725
            23  O2x O    18.0826  -13.8073
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    8  23 1
            23   23   6 1


entry: C14770
formula: C20H32O3
name:
--- 
- 11,12-EET
- (5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid
- (5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid

kcf:
ATOM        23
            1   C2b C    22.3536  -14.9876
            2   C2b C    21.0262  -14.9937
            3   C1b C    23.4917  -15.6544
            4   C1b C    19.8760  -15.6729
            5   C1b C    24.6358  -14.9876
            6   C2b C    18.7198  -15.0060
            7   C1b C    25.7798  -15.6544
            8   C2b C    17.4044  -15.0122
            9   C6a C    26.9239  -14.9876
            10  C1b C    16.2663  -16.8788
            11  O6a O    28.0740  -15.6485
            12  O6a O    26.9239  -13.6663
            13  C1y C    17.3188  -18.7883
            14  C1y C    18.6463  -18.7822
            15  C1b C    19.7843  -18.1091
            16  C2b C    20.9343  -18.7639
            17  C2b C    22.2437  -18.7577
            18  C1b C    23.3754  -18.0909
            19  C1b C    24.5071  -18.7454
            20  C1b C    25.6391  -18.0847
            21  C1b C    26.7769  -18.7393
            22  C1a C    27.9088  -18.0724
            23  O2x O    17.9900  -20.3700
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   13  23 1
            23   14  23 1


entry: C14771
formula: C20H32O3
name:
--- 
- 14,15-EET
- (5Z,8Z,11Z)-14,15-Epoxyeicosa-5.8.11-trienoic acid
- (5Z,8Z,11Z)-14,15-Epoxyicosa-5.8.11-trienoic acid

kcf:
ATOM        23
            1   C2b C    22.3006  -14.1805
            2   C2b C    21.0013  -14.1864
            3   C1b C    23.4146  -14.8332
            4   C1b C    19.8754  -14.8513
            5   C1b C    24.5345  -14.1805
            6   C2b C    18.7437  -14.1985
            7   C1b C    25.6543  -14.8332
            8   C2b C    17.4561  -14.2045
            9   C6a C    26.7742  -14.1805
            10  C1b C    16.3421  -16.0317
            11  O6a O    27.9000  -14.8274
            12  O6a O    26.7742  -12.8871
            13  C2b C    17.3723  -17.9007
            14  C2b C    18.6718  -17.8948
            15  C1b C    19.7857  -17.2359
            16  C1y C    20.9113  -17.8769
            17  C1y C    22.1930  -17.8708
            18  C1b C    23.3008  -17.2181
            19  C1b C    24.4085  -17.8588
            20  C1b C    25.5166  -17.2120
            21  C1b C    26.6303  -17.8528
            22  C1a C    27.7383  -17.2000
            23  O2x O    21.6300  -19.4600
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   16  23 1
            23   17  23 1


entry: C14772
formula: C20H34O4
name:
--- 
- 5,6-DHET
- (8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoic acid
- (8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoic acid

kcf:
ATOM        24
            1   C1c C    22.3258  -14.9690
            2   C1c C    21.0000  -14.9751
            3   C1b C    23.4624  -15.6349
            4   C1b C    19.8512  -15.6534
            5   C1b C    24.6051  -14.9690
            6   C2b C    18.6965  -14.9873
            7   C1b C    25.7477  -15.6349
            8   C2b C    17.3827  -14.9935
            9   C6a C    26.8903  -14.9690
            10  C1b C    16.2461  -16.8578
            11  O6a O    28.0390  -15.6290
            12  O6a O    26.8903  -13.6493
            13  C2b C    17.2972  -18.7649
            14  C2b C    18.6231  -18.7588
            15  C1b C    19.7597  -18.0866
            16  C2b C    20.9082  -18.7405
            17  C2b C    22.2160  -18.7343
            18  C1b C    23.3463  -18.0684
            19  C1b C    24.4766  -18.7221
            20  C1b C    25.6071  -18.0622
            21  C1b C    26.7435  -18.7160
            22  C1a C    27.8740  -18.0499
            23  O1a O    20.6292  -13.6300
            24  O1a O    22.6870  -13.6263
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    2  23 1
            23    1  24 1


entry: C14773
formula: C20H34O4
name:
--- 
- 8,9-DHET
- (5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoic acid
- (5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoic acid

kcf:
ATOM        24
            1   C2b C    22.3536  -14.9876
            2   C2b C    21.0262  -14.9937
            3   C1b C    23.4917  -15.6544
            4   C1b C    19.8760  -15.6729
            5   C1b C    24.6358  -14.9876
            6   C1c C    18.7198  -15.0060
            7   C1b C    25.7798  -15.6544
            8   C1c C    17.4044  -15.0122
            9   C6a C    26.9239  -14.9876
            10  C1b C    16.2663  -16.8788
            11  O6a O    28.0740  -15.6485
            12  O6a O    26.9239  -13.6663
            13  C2b C    17.3188  -18.7883
            14  C2b C    18.6463  -18.7822
            15  C1b C    19.7843  -18.1091
            16  C2b C    20.9343  -18.7639
            17  C2b C    22.2437  -18.7577
            18  C1b C    23.3754  -18.0909
            19  C1b C    24.5071  -18.7454
            20  C1b C    25.6391  -18.0847
            21  C1b C    26.7769  -18.7393
            22  C1a C    27.9088  -18.0724
            23  O1a O    16.7084  -13.7803
            24  O1a O    19.0835  -13.6364
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    8  23 1
            23    6  24 1


entry: C14774
formula: C20H34O4
name:
--- 
- 11,12-DHET
- (5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid
- (5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid

kcf:
ATOM        24
            1   C2b C    22.3006  -14.1805
            2   C2b C    21.0013  -14.1864
            3   C1b C    23.4146  -14.8332
            4   C1b C    19.8754  -14.8513
            5   C1b C    24.5345  -14.1805
            6   C2b C    18.7437  -14.1985
            7   C1b C    25.6543  -14.8332
            8   C2b C    17.4561  -14.2045
            9   C6a C    26.7742  -14.1805
            10  C1b C    16.3421  -16.0317
            11  O6a O    27.9000  -14.8274
            12  O6a O    26.7742  -12.8871
            13  C1c C    17.3723  -17.9007
            14  C1c C    18.6718  -17.8948
            15  C1b C    19.7857  -17.2359
            16  C2b C    20.9113  -17.8769
            17  C2b C    22.1930  -17.8708
            18  C1b C    23.3008  -17.2181
            19  C1b C    24.4085  -17.8588
            20  C1b C    25.5166  -17.2120
            21  C1b C    26.6303  -17.8528
            22  C1a C    27.7383  -17.2000
            23  O1a O    16.6516  -19.3375
            24  O1a O    19.0518  -19.4824
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   13  23 1
            23   14  24 1


entry: C14775
formula: C20H34O4
name:
--- 
- 14,15-DHET
- (5Z,8Z,11Z)-14,15-Dihydroxyeicosa-5,8,11-trienoic acid
- (5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-trienoic acid

kcf:
ATOM        24
            1   C2b C    22.3282  -14.2235
            2   C2b C    21.0314  -14.2294
            3   C1b C    23.4401  -14.8750
            4   C1b C    19.9076  -14.8931
            5   C1b C    24.5578  -14.2235
            6   C2b C    18.7781  -14.2415
            7   C1b C    25.6755  -14.8750
            8   C2b C    17.4929  -14.2475
            9   C6a C    26.7933  -14.2235
            10  C1b C    16.3810  -16.0712
            11  O6a O    27.9169  -14.8692
            12  O6a O    26.7933  -12.9326
            13  C2b C    17.4093  -17.9367
            14  C2b C    18.7063  -17.9308
            15  C1b C    19.8181  -17.2731
            16  C1c C    20.9415  -17.9129
            17  C1c C    22.2208  -17.9068
            18  C1b C    23.3265  -17.2554
            19  C1b C    24.4321  -17.8948
            20  C1b C    25.5381  -17.2493
            21  C1b C    26.6497  -17.8888
            22  C1a C    27.7555  -17.2373
            23  O1a O    20.5840  -19.4866
            24  O1a O    22.5935  -19.4706
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   16  23 1
            23   17  24 1


entry: C14776
formula: C20H32O3
name:
--- 
- 8(S)-HETE
- (5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid
- (5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid

kcf:
ATOM        23
            1   C1c C    19.5315  -16.5055
            2   C2b C    20.9282  -17.2055
            3   C1b C    18.3172  -17.2073
            4   C2b C    22.1423  -16.5073
            5   C2b C    17.1101  -16.5055
            6   C2b C    23.3566  -17.2055
            7   C2b C    15.7065  -16.5055
            8   C2b C    24.7533  -17.2055
            9   C1b C    14.5062  -17.2073
            10  C1b C    25.9673  -16.3673
            11  C1b C    13.2850  -16.5055
            12  C2b C    27.1745  -17.1355
            13  C1b C    12.0707  -17.2073
            14  C2b C    28.5783  -17.1355
            15  C6a C    10.8636  -16.5055
            16  C1b C    29.7924  -16.2973
            17  O6a O     9.6495  -17.2073
            18  O6a O    10.8636  -15.1086
            19  C1b C    30.9996  -17.0655
            20  C1b C    32.2139  -16.2973
            21  C1b C    33.4210  -17.0655
            22  C1a C    34.6353  -16.2973
            23  O1a O    19.1724  -15.0264
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    1  23 1 #Down


entry: C14777
formula: C20H32O3
name:
--- 
- 12(S)-HETE
- (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
- (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    22.1662  -16.1930
            2   C2b C    20.9990  -15.4925
            3   C2b C    19.5515  -15.4925
            4   C1b C    18.3374  -16.1930
            5   C2b C    17.1702  -15.4925
            6   C2b C    15.7694  -15.4925
            7   C1b C    14.5554  -16.1930
            8   C1b C    13.3414  -15.4925
            9   C1b C    12.1274  -16.1930
            10  C6a C    10.9133  -15.4925
            11  O6a O     9.6993  -16.1930
            12  O6a O    10.9133  -14.0917
            13  C2b C    23.4269  -15.4925
            14  C1c C    24.6410  -16.1930
            15  C1b C    25.8082  -15.4925
            16  C2b C    27.0223  -16.1930
            17  C2b C    28.4231  -16.1930
            18  C1b C    29.6371  -15.4925
            19  C1b C    30.8510  -16.1930
            20  C1b C    32.0651  -15.4925
            21  O1a O    24.5943  -17.5938
            22  C1b C    33.2791  -16.1930
            23  C1a C    34.4930  -15.4925
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1 #Down
            21   20  22 1
            22   22  23 1


entry: C14778
formula: C20H32O3
name:
--- 
- 16(R)-HETE
- (5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid
- (5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    19.5315  -16.5055
            2   C2b C    20.9282  -16.5055
            3   C1b C    18.3172  -17.2073
            4   C1b C    22.1423  -17.2073
            5   C2b C    17.1101  -16.5055
            6   C2b C    23.3566  -16.5055
            7   C2b C    15.7065  -16.5055
            8   C2b C    24.7533  -16.5055
            9   C1b C    14.5062  -17.2073
            10  C1b C    25.9673  -17.2073
            11  C1b C    13.2850  -16.5055
            12  C2b C    27.1745  -16.5055
            13  C1b C    12.0707  -17.2073
            14  C2b C    28.5783  -16.5055
            15  C6a C    10.8636  -16.5055
            16  C1c C    29.7924  -17.2073
            17  O6a O     9.6495  -17.2073
            18  O6a O    10.8636  -15.1086
            19  C1b C    30.9996  -16.5055
            20  C1b C    32.2139  -17.2073
            21  C1b C    33.4210  -16.5055
            22  C1a C    34.6353  -17.2073
            23  O1a O    29.7939  -19.0398
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   16  23 1 #Up


entry: C14779
formula: C20H32O3
name:
--- 
- 9(S)-HETE
- (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid
- (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    19.5315  -16.5055
            2   C1c C    20.9282  -16.5055
            3   C2b C    18.3172  -17.2073
            4   C1b C    22.1423  -17.2073
            5   C2b C    17.1101  -16.5055
            6   C2b C    23.3566  -16.5055
            7   C2b C    15.7065  -16.5055
            8   C2b C    24.7533  -16.5055
            9   C1b C    14.5062  -17.2073
            10  C1b C    25.9673  -17.2073
            11  C1b C    13.2850  -16.5055
            12  C2b C    27.1745  -16.5055
            13  C1b C    12.0707  -17.2073
            14  C2b C    28.5783  -16.5055
            15  C6a C    10.8636  -16.5055
            16  C1b C    29.7924  -17.2073
            17  O6a O     9.6495  -17.2073
            18  O6a O    10.8636  -15.1086
            19  C1b C    30.9996  -16.5055
            20  C1b C    32.2139  -17.2073
            21  C1b C    33.4210  -16.5055
            22  C1a C    34.6353  -17.2073
            23  O1a O    21.2874  -14.6064
BOND        22
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    2  23 1 #Up


entry: C14780
formula: C20H32O3
name:
--- 
- 11(R)-HETE
- (5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid
- (5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    19.5300  -16.5200
            2   C2b C    20.9300  -16.5200
            3   C1b C    18.3400  -17.2200
            4   C1b C    22.1200  -17.2200
            5   C2b C    17.0800  -16.5200
            6   C1c C    23.3800  -16.5200
            7   C2b C    15.6800  -16.5200
            8   C1b C    14.4900  -17.2200
            9   C1b C    13.3000  -16.5200
            10  C1b C    12.0400  -17.2200
            11  C6a C    10.8500  -16.5200
            12  O6a O     9.6600  -17.2200
            13  O6a O    10.8500  -15.1200
            14  O1a O    23.3800  -14.5600
            15  C2b C    24.5700  -17.2200
            16  C2b C    25.7600  -16.5200
            17  C2b C    27.0200  -17.2200
            18  C2b C    28.4200  -17.2200
            19  C1b C    29.6100  -16.5200
            20  C1b C    30.8000  -17.2200
            21  C1b C    31.9900  -16.5200
            22  C1b C    33.2500  -17.2200
            23  C1a C    34.4507  -16.5001
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    6  14 1 #Up
            14    6  15 1
            15   16  17 1
            16   16  15 2
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1


entry: C14781
formula: C20H32O4
name:
--- 
- 15H-11,12-EETA
- 15-Hydroxy-11,12-epoxyeicosatrienoic acid
- (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyeicosa-5,8,13-trienoic acid
- (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyicosa-5,8,13-trienoic acid

kcf:
ATOM        24
            1   C1c C    28.5887  -16.6780
            2   C2b C    27.1821  -16.6780
            3   C1b C    29.8126  -17.3812
            4   O1a O    28.9545  -15.3344
            5   C2b C    25.9724  -17.3812
            6   C1b C    31.0154  -16.6780
            7   C1y C    24.7555  -16.6780
            8   C1b C    32.2321  -17.3812
            9   C1y C    23.3558  -16.6780
            10  C1b C    33.4491  -16.6780
            11  C1b C    22.1389  -17.3812
            12  C1a C    34.6588  -17.3812
            13  C2b C    20.9292  -16.6780
            14  C2b C    19.5226  -16.6780
            15  C1b C    18.3056  -17.3812
            16  C2b C    17.0959  -16.6780
            17  C2b C    15.6893  -16.6780
            18  C1b C    14.4936  -17.3812
            19  C1b C    13.2626  -16.6780
            20  C1b C    12.0459  -17.3812
            21  C6a C    10.8362  -16.6780
            22  O6a O     9.6192  -17.3812
            23  O6a O    10.8362  -15.2784
            24  O2x O    24.0464  -15.4934
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    9  24 1
            24   24   7 1


entry: C14782
formula: C20H34O5
name:
--- 
- 11,12,15-THETA
- 11,12,15-Trihydroxyicosatrienoic acid
- (5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyeicosa-5,8,12-trienoic acid
- (5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyicosa-5,8,12-trienoic acid

kcf:
ATOM        25
            1   C1c C    28.5887  -16.6780
            2   C2b C    27.1821  -16.6780
            3   C1b C    29.8126  -17.3812
            4   O1a O    28.9545  -15.3344
            5   C2b C    25.9724  -17.3812
            6   C1b C    31.0154  -16.6780
            7   C1c C    24.7555  -16.6780
            8   C1b C    32.2321  -17.3812
            9   C1c C    23.3558  -16.6780
            10  C1b C    33.4491  -16.6780
            11  C1b C    22.1389  -17.3812
            12  C1a C    34.6588  -17.3812
            13  C2b C    20.9292  -16.6780
            14  C2b C    19.5226  -16.6780
            15  C1b C    18.3056  -17.3812
            16  C2b C    17.0959  -16.6780
            17  C2b C    15.6893  -16.6780
            18  C1b C    14.4936  -17.3812
            19  C1b C    13.2626  -16.6780
            20  C1b C    12.0459  -17.3812
            21  C6a C    10.8362  -16.6780
            22  O6a O     9.6192  -17.3812
            23  O6a O    10.8362  -15.2784
            24  O1a O    25.1239  -15.3029
            25  O1a O    22.9902  -15.3154
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    7  24 1
            24    9  25 1


entry: C14783
name: --- - 1,2-Naphthoquinone - 1,2-Naphthalenedione
formula: C10H6O2
kcf:
ATOM        12
            1   C8x C    17.7800  -18.3400
            2   C8x C    17.7800  -19.7400
            3   C8x C    18.9924  -20.4400
            4   C8y C    20.2049  -19.7400
            5   C8y C    20.2049  -18.3400
            6   C8x C    18.9924  -17.6400
            7   C2x C    21.4173  -20.4400
            8   C2x C    22.6297  -19.7400
            9   C5x C    22.6297  -18.3400
            10  C5x C    21.4173  -17.6400
            11  O5x O    21.4173  -16.2400
            12  O5x O    23.8273  -17.6485
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    9  12 2


entry: C14784
name: --- - 1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
formula: C10H10O3
kcf:
ATOM        13
            1   C8x C    17.0100  -17.5700
            2   C8x C    17.0100  -18.9700
            3   C8x C    18.2224  -19.6700
            4   C8y C    19.4349  -18.9700
            5   C8y C    19.4349  -17.5700
            6   C8x C    18.2224  -16.8700
            7   C1y C    20.6473  -19.6700
            8   C1y C    21.8597  -18.9700
            9   C1y C    21.8597  -17.5700
            10  C1y C    20.6473  -16.8700
            11  O2x O    21.8400  -20.3700
            12  O1a O    20.6473  -15.4700
            13  O1a O    23.0573  -16.8785
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13    8  11 1
            14   10  12 1
            15    9  13 1


entry: C14785
name: --- - 1,4-Dihydroxynaphthalene - 1,4-Naphthohydroquinone - Naphthalene-1,4-diol
formula: C10H8O2
kcf:
ATOM        12
            1   C8x C    15.4700  -16.5900
            2   C8x C    15.4700  -17.9900
            3   C8x C    16.6824  -18.6900
            4   C8y C    17.8949  -17.9900
            5   C8y C    17.8949  -16.5900
            6   C8x C    16.6824  -15.8900
            7   C8y C    19.1073  -18.6900
            8   C8x C    20.3197  -17.9900
            9   C8x C    20.3197  -16.5900
            10  C8y C    19.1073  -15.8900
            11  O1a O    19.1073  -14.4900
            12  O1a O    19.1073  -20.0900
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1


entry: C14786
name: --- - (1R,2S)-Naphthalene 1,2-oxide - (1R,2S)-Naphthalene epoxide
formula: C10H8O
kcf:
ATOM        11
            1   C8x C    15.0500  -17.5700
            2   C8x C    15.0500  -18.9700
            3   C8x C    16.2624  -19.6700
            4   C8y C    17.4749  -18.9700
            5   C8y C    17.4749  -17.5700
            6   C8x C    16.2624  -16.8700
            7   C2x C    18.6873  -19.6700
            8   C2x C    19.8997  -18.9700
            9   C1y C    19.8997  -17.5700
            10  C1y C    18.6873  -16.8700
            11  O2x O    19.8800  -16.1700
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13    9  11 1 #Up


entry: C14787
name: --- - (1S,2R)-Naphthalene 1,2-oxide - (1S,2R)-Naphthalene epoxide
formula: C10H8O
kcf:
ATOM        11
            1   C8x C    15.1200  -18.2000
            2   C8x C    15.1200  -19.6000
            3   C8x C    16.3324  -20.3000
            4   C8y C    17.5449  -19.6000
            5   C8y C    17.5449  -18.2000
            6   C8x C    16.3324  -17.5000
            7   C2x C    18.7573  -20.3000
            8   C2x C    19.9697  -19.6000
            9   C1y C    19.9697  -18.2000
            10  C1y C    18.7573  -17.5000
            11  O2x O    19.9500  -16.8000
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Down
            13    9  11 1 #Down


entry: C14788
name: --- - 1-Nitrosonaphthalene
formula: C10H7NO
kcf:
ATOM        12
            1   C8x C    15.9600  -18.8300
            2   C8x C    15.9600  -20.2300
            3   C8x C    17.1724  -20.9300
            4   C8y C    18.3849  -20.2300
            5   C8y C    18.3849  -18.8300
            6   C8x C    17.1724  -18.1300
            7   C8x C    19.5973  -20.9300
            8   C8x C    20.8097  -20.2300
            9   C8x C    20.8097  -18.8300
            10  C8y C    19.5973  -18.1300
            11  N2b N    19.5973  -16.7300
            12  O3a O    20.8118  -16.0288
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 2


entry: C14789
name: --- - N-Hydroxy-1-aminonaphthalene - 1-Naphthylhydroxylamine
formula: C10H9NO
kcf:
ATOM        12
            1   C8x C    17.5700  -21.4900
            2   C8x C    17.5700  -22.8900
            3   C8x C    18.7824  -23.5900
            4   C8y C    19.9949  -22.8900
            5   C8y C    19.9949  -21.4900
            6   C8x C    18.7824  -20.7900
            7   C8x C    21.2073  -23.5900
            8   C8x C    22.4197  -22.8900
            9   C8x C    22.4197  -21.4900
            10  C8y C    21.2073  -20.7900
            11  N1b N    21.2073  -19.3900
            12  O1b O    22.4218  -18.6888
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1


entry: C14790
name: --- - 1-Naphthylamine
formula: C10H9N
kcf:
ATOM        11
            1   C8x C    12.6000  -16.8700
            2   C8x C    12.6000  -18.2700
            3   C8x C    13.8124  -18.9700
            4   C8y C    15.0249  -18.2700
            5   C8y C    15.0249  -16.8700
            6   C8x C    13.8124  -16.1700
            7   C8x C    16.2373  -18.9700
            8   C8x C    17.4497  -18.2700
            9   C8x C    17.4497  -16.8700
            10  C8y C    16.2373  -16.1700
            11  N1a N    16.2373  -14.7700
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1


entry: C14791
name: --- - (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene
formula: C20H25N3O7S
kcf:
ATOM        31
            1   C8x C    17.5000  -19.3200
            2   C8x C    17.5000  -20.7200
            3   C8x C    18.6900  -21.4200
            4   C8y C    19.9500  -20.7200
            5   C8y C    19.9500  -19.3200
            6   C8x C    18.6900  -18.6200
            7   C2x C    21.1400  -21.4200
            8   C2x C    22.3300  -20.7200
            9   C1y C    22.3300  -19.3200
            10  C1y C    21.1400  -18.6200
            11  O1a O    21.1400  -17.3600
            12  S2a S    23.5200  -18.6200
            13  C1c C    24.7100  -16.1000
            14  C5a C    23.4500  -15.4700
            15  N1b N    25.9000  -15.4000
            16  C1b C    24.7100  -17.5000
            17  N1b N    22.2600  -16.1700
            18  O5a O    23.5200  -14.0700
            19  C5a C    27.1600  -16.0300
            20  C1b C    21.0700  -15.5400
            21  C1b C    28.3500  -15.3300
            22  O5a O    27.1600  -17.4300
            23  C6a C    19.8800  -16.2400
            24  C1b C    29.5400  -15.9600
            25  O6a O    18.6200  -15.6100
            26  O6a O    19.8800  -17.6400
            27  C1c C    30.7300  -15.1900
            28  C6a C    31.9900  -15.8900
            29  N1a N    30.7300  -13.7900
            30  O6a O    33.1100  -15.1200
            31  O6a O    31.9900  -17.2900
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13    9  12 1 #Down
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Up
            17   14  17 1
            18   14  18 2
            19   15  19 1
            20   17  20 1
            21   19  21 1
            22   19  22 2
            23   20  23 1
            24   21  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   27  28 1
            29   27  29 1 #Down
            30   28  30 1
            31   28  31 2
            32   16  12 1


entry: C14792
name: --- - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
formula: C20H25N3O7S
kcf:
ATOM        31
            1   C8x C    17.3982  -21.6721
            2   C8x C    17.3982  -23.0752
            3   C8x C    18.5908  -23.7767
            4   C8y C    19.8535  -23.0752
            5   C8y C    19.8535  -21.6721
            6   C8x C    18.5908  -20.9706
            7   C2x C    21.0461  -23.7767
            8   C2x C    22.2387  -23.0752
            9   C1y C    22.2387  -21.6721
            10  C1y C    21.0461  -20.9706
            11  O1a O    21.0461  -19.7079
            12  S2a S    23.4313  -20.9706
            13  C1c C    24.6239  -18.4451
            14  C5a C    23.3611  -17.8137
            15  N1b N    25.8165  -17.7436
            16  C1b C    24.6239  -19.8482
            17  N1b N    22.1685  -18.5153
            18  O5a O    23.4313  -16.4107
            19  C5a C    27.0792  -18.3750
            20  C1b C    20.9759  -17.8839
            21  C1b C    28.2718  -17.6734
            22  O5a O    27.0792  -19.7780
            23  C6a C    19.7834  -18.5854
            24  C1b C    29.4644  -18.3048
            25  O6a O    18.5206  -17.9540
            26  O6a O    19.7834  -19.9885
            27  C1c C    30.6570  -17.5331
            28  C6a C    31.9198  -18.2346
            29  N1a N    30.6570  -16.1301
            30  O6a O    33.0422  -17.4630
            31  O6a O    31.9198  -19.6377
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Down
            13    9  12 1 #Up
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Up
            17   14  17 1
            18   14  18 2
            19   15  19 1
            20   17  20 1
            21   19  21 1
            22   19  22 2
            23   20  23 1
            24   21  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   27  28 1
            29   27  29 1 #Down
            30   28  30 1
            31   28  31 2
            32   16  12 1


entry: C14793
name: --- - (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene
formula: C20H25N3O7S
kcf:
ATOM        31
            1   C8x C    17.4300  -21.7000
            2   C8x C    17.4300  -23.1000
            3   C8x C    18.6200  -23.8000
            4   C8y C    19.8800  -23.1000
            5   C8y C    19.8800  -21.7000
            6   C8x C    18.6200  -21.0000
            7   C2x C    21.0700  -23.8000
            8   C2x C    22.2600  -23.1000
            9   C1y C    22.2600  -21.7000
            10  C1y C    21.0700  -21.0000
            11  S2a S    21.0700  -19.8100
            12  O1a O    23.4500  -21.0000
            13  C1c C    22.3300  -17.6400
            14  C5a C    21.0700  -16.9400
            15  N1b N    23.5200  -16.8700
            16  C1b C    22.3300  -19.0400
            17  N1b N    19.8800  -17.7100
            18  O5a O    21.1400  -15.5400
            19  C5a C    24.7800  -17.5700
            20  C1b C    18.6900  -17.0100
            21  C1b C    25.9700  -16.8000
            22  O5a O    24.7800  -18.9700
            23  C6a C    17.5000  -17.7800
            24  C1b C    27.1600  -17.4300
            25  O6a O    16.2400  -17.0800
            26  O6a O    17.5000  -19.1800
            27  C1c C    28.3500  -16.6600
            28  C6a C    29.6100  -17.3600
            29  N1a N    28.3500  -15.2600
            30  O6a O    30.7300  -16.5900
            31  O6a O    29.6100  -18.8300
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13    9  12 1 #Down
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Up
            17   14  17 1
            18   14  18 2
            19   15  19 1
            20   17  20 1
            21   19  21 1
            22   19  22 2
            23   20  23 1
            24   21  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   27  28 1
            29   27  29 1 #Down
            30   28  30 1
            31   28  31 2
            32   16  11 1


entry: C14794
name: --- - 2,3-Dinor-8-iso prostaglandin F2alpha - 2,3-Dinor-8-iso PGF2alpha
formula: C18H30O5
kcf:
ATOM        23
            1   C1y C    23.6404  -23.6671
            2   C2b C    24.8148  -24.3718
            3   C2b C    26.0364  -23.6671
            4   C1c C    27.2579  -24.3718
            5   C1b C    28.4793  -23.6671
            6   C1b C    29.7009  -24.3718
            7   C1b C    30.9223  -23.6671
            8   C1b C    32.1438  -24.3718
            9   C1a C    33.3654  -23.6671
            10  O1a O    27.2579  -25.7813
            11  C1y C    23.6404  -22.3047
            12  C1b C    24.9089  -21.6000
            13  C2b C    26.1303  -22.3047
            14  C2b C    27.5397  -22.3047
            15  C1b C    28.7612  -21.6000
            16  C6a C    29.9828  -22.3047
            17  O6a O    31.2512  -21.6000
            18  C1y C    22.2779  -21.8819
            19  C1x C    21.4792  -23.0094
            20  C1y C    22.2779  -24.1370
            21  O1a O    21.8255  -20.5471
            22  O1a O    21.8463  -25.4786
            23  O6a O    29.9718  -23.4500
BOND        23
            1     1   2 1 #Up
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Down
            10   11  12 1 #Up
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16    1  11 1
            17   11  18 1
            18   18  19 1
            19   19  20 1
            20    1  20 1
            21   18  21 1 #Down
            22   20  22 1 #Down
            23   16  23 2


entry: C14795
name: --- - 2,3-Dinor-8-iso prostaglandin F1alpha - 2,3-Dinor-8-iso PGF1alpha
formula: C18H32O5
kcf:
ATOM        23
            1   C1y C    23.6404  -23.6671
            2   C2b C    24.8148  -24.3718
            3   C2b C    26.0364  -23.6671
            4   C1c C    27.2579  -24.3718
            5   C1b C    28.4793  -23.6671
            6   C1b C    29.7009  -24.3718
            7   C1b C    30.9223  -23.6671
            8   C1b C    32.1438  -24.3718
            9   C1a C    33.3654  -23.6671
            10  O1a O    27.2579  -25.7813
            11  C1y C    23.6404  -22.3047
            12  C1b C    24.9089  -21.6000
            13  C1y C    22.2779  -21.8819
            14  C1x C    21.4792  -23.0094
            15  C1y C    22.2779  -24.1370
            16  O1a O    21.8255  -20.5471
            17  O1a O    21.8463  -25.4786
            18  C1b C    26.1100  -22.3300
            19  C1b C    27.3379  -21.6575
            20  C1b C    28.5448  -22.3914
            21  C6a C    29.7808  -21.7147
            22  O6a O    30.9480  -22.4245
            23  O6a O    29.8133  -20.3014
BOND        23
            1     1   2 1 #Up
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Down
            10   11  12 1 #Up
            11    1  11 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15    1  15 1
            16   13  16 1 #Down
            17   15  17 1 #Down
            18   12  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2


entry: C14796
name: --- - (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene
formula: C15H17NO4S
kcf:
ATOM        21
            1   C8x C    17.3982  -21.6721
            2   C8x C    17.3982  -23.0752
            3   C8x C    18.5908  -23.7767
            4   C8y C    19.8535  -23.0752
            5   C8y C    19.8535  -21.6721
            6   C8x C    18.5908  -20.9706
            7   C2x C    21.0461  -23.7767
            8   C2x C    22.2387  -23.0752
            9   C1y C    22.2387  -21.6721
            10  C1y C    21.0461  -20.9706
            11  O1a O    21.0461  -19.7079
            12  S2a S    23.4313  -20.9706
            13  C1c C    24.6239  -18.4451
            14  C6a C    23.3611  -17.8137
            15  N1b N    25.8165  -17.7436
            16  C1b C    24.6239  -19.8482
            17  O6a O    23.4313  -16.4107
            18  C5a C    27.0792  -18.3750
            19  C1a C    28.2718  -17.6734
            20  O5a O    27.0792  -19.7780
            21  O6a O    22.1809  -18.5025
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13    9  12 1 #Down
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Up
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   18  20 2
            21   16  12 1
            22   14  21 1


entry: C14797
name: --- - (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene
formula: C15H17NO4S
kcf:
ATOM        21
            1   C8x C    19.8100  -21.5600
            2   C8x C    19.8100  -22.9600
            3   C8x C    21.0000  -23.6600
            4   C8y C    22.2600  -22.9600
            5   C8y C    22.2600  -21.5600
            6   C8x C    21.0000  -20.8600
            7   C2x C    23.4500  -23.6600
            8   C2x C    24.6400  -22.9600
            9   C1y C    24.6400  -21.5600
            10  C1y C    23.4500  -20.8600
            11  S2a S    23.4500  -19.6000
            12  O1a O    25.8300  -20.8600
            13  C1c C    24.6400  -17.5000
            14  C6a C    23.3800  -16.8700
            15  N1b N    25.8300  -16.8000
            16  C1b C    24.6400  -18.9000
            17  O6a O    23.4500  -15.4700
            18  C5a C    27.0900  -17.4300
            19  C1a C    28.2800  -16.7300
            20  O5a O    27.0900  -18.8300
            21  O6a O    22.1900  -17.5700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13    9  12 1 #Down
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Up
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   18  20 2
            21   14  21 1
            22   16  11 1


entry: C14798
name: --- - (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene
formula: C15H17NO4S
kcf:
ATOM        21
            1   C8x C    19.8187  -21.5654
            2   C8x C    19.8187  -22.9661
            3   C8x C    21.0093  -23.6664
            4   C8y C    22.2699  -22.9661
            5   C8y C    22.2699  -21.5654
            6   C8x C    21.0093  -20.8651
            7   C2x C    23.4605  -23.6664
            8   C2x C    24.6510  -22.9661
            9   C1y C    24.6510  -21.5654
            10  C1y C    23.4605  -20.8651
            11  O1a O    23.4605  -19.6045
            12  S2a S    25.8416  -20.8651
            13  C1c C    27.0322  -18.3439
            14  C6a C    25.7715  -17.7135
            15  N1b N    28.2228  -17.6436
            16  C1b C    27.0322  -19.7446
            17  O6a O    25.8416  -16.3129
            18  C5a C    29.4834  -18.2739
            19  C1a C    30.6739  -17.5735
            20  O5a O    29.4834  -19.6745
            21  O6a O    24.5933  -18.4012
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Down
            13    9  12 1 #Up
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Up
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   18  20 2
            21   16  12 1
            22   14  21 1


entry: C14799
name: --- - (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid
formula: C13H12O4S
kcf:
ATOM        18
            1   C8x C    31.2429  -21.9473
            2   C8x C    31.2429  -23.3588
            3   C8x C    32.4427  -24.0646
            4   C8y C    33.7131  -23.3588
            5   C8y C    33.7131  -21.9473
            6   C8x C    32.4427  -21.2416
            7   C2x C    34.9129  -24.0646
            8   C2x C    36.1127  -23.3588
            9   C1y C    36.1127  -21.9473
            10  C1y C    34.9129  -21.2416
            11  S2a S    34.9129  -19.9712
            12  O1a O    37.3124  -21.2416
            13  C5a C    36.1127  -17.8539
            14  C6a C    34.8423  -17.2188
            15  O5a O    37.3124  -17.1482
            16  C1b C    36.1127  -19.2654
            17  O6a O    34.9129  -15.8072
            18  O6a O    33.6425  -17.9245
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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13    9  12 1 #Down
            14   13  14 1
            15   13  15 2
            16   13  16 1
            17   14  17 2
            18   14  18 1
            19   16  11 1


entry: C14800
name: --- - 1-Nitronaphthalene-5,6-oxide
formula: C10H7NO3
kcf:
ATOM        14
            1   C2x C    22.8217  -19.9509
            2   C1y C    22.8217  -21.3509
            3   C1y C    24.0341  -22.0509
            4   C8y C    25.2467  -21.3509
            5   C8y C    25.2467  -19.9509
            6   C2x C    24.0341  -19.2509
            7   C8x C    26.4591  -22.0509
            8   C8x C    27.6716  -21.3509
            9   C8x C    27.6716  -19.9509
            10  C8y C    26.4591  -19.2509
            11  N2b N    26.4591  -17.8508 #+
            12  O0  O    27.6737  -17.1496 #-
            13  O3a O    25.2513  -17.1535
            14  O2x O    22.8237  -22.7537
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    2  14 1
            16    3  14 1


entry: C14801
name: --- - 1-Nitro-5,6-dihydroxy-dihydronaphthalene - 1,2-Dihydro-5-nitro-1,2-naphthalenediol
formula: C10H9NO4
kcf:
ATOM        15
            1   C2x C    23.3843  -19.6031
            2   C1y C    23.3843  -21.0033
            3   C1y C    24.5968  -21.7034
            4   C8y C    25.8096  -21.0033
            5   C8y C    25.8096  -19.6031
            6   C2x C    24.5968  -18.9031
            7   C8x C    27.0221  -21.7034
            8   C8x C    28.2348  -21.0033
            9   C8x C    28.2348  -19.6031
            10  C8y C    27.0221  -18.9031
            11  N2b N    27.0221  -17.5029 #+
            12  O0  O    28.2369  -16.8016 #-
            13  O3a O    25.8142  -16.8055
            14  O1a O    22.1707  -21.7039
            15  O1a O    24.5967  -23.1024
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    2  14 1
            16    3  15 1


entry: C14802
name: --- - 1-Nitronaphthalene-7,8-oxide
formula: C10H7NO3
kcf:
ATOM        14
            1   C1y C    22.8218  -19.9510
            2   C2x C    22.8218  -21.3510
            3   C2x C    24.0342  -22.0510
            4   C8y C    25.2468  -21.3510
            5   C8y C    25.2468  -19.9510
            6   C1y C    24.0342  -19.2510
            7   C8x C    26.4592  -22.0510
            8   C8x C    27.6717  -21.3510
            9   C8x C    27.6717  -19.9510
            10  C8y C    26.4592  -19.2510
            11  N2b N    26.4592  -17.8509 #+
            12  O0  O    27.6738  -17.1497 #-
            13  O3a O    25.2514  -17.1536
            14  O2x O    22.8200  -18.5500
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    1  14 1
            16    6  14 1


entry: C14803
name: --- - 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene
formula: C20H24N4O9S
kcf:
ATOM        34
            1   C8x C    31.1931  -22.6851
            2   C8x C    31.1931  -24.0588
            3   C8x C    30.0254  -24.7457
            4   C8y C    28.7890  -24.0588
            5   C8y C    28.7890  -22.6851
            6   C8y C    30.0254  -21.9982
            7   C2x C    27.6214  -24.7457
            8   C2x C    26.4537  -24.0588
            9   C1y C    26.4537  -22.6851
            10  C1y C    27.6214  -21.9982
            11  S2a S    27.6214  -20.8305
            12  O1a O    25.2860  -21.9982
            13  C1c C    26.3850  -17.4649
            14  C5a C    27.6214  -16.7780
            15  N1b N    25.2173  -16.7093
            16  C1b C    26.3850  -18.8386
            17  N1b N    28.7890  -17.5336
            18  O5a O    27.6227  -15.4043
            19  C5a C    23.9810  -17.3962
            20  C1b C    29.9567  -16.8467
            21  C1b C    22.8133  -16.6406
            22  O5a O    23.9810  -18.7699
            23  C6a C    31.1244  -17.6023
            24  C1b C    21.6456  -17.2588
            25  O6a O    32.3608  -16.9154
            26  O6a O    31.1244  -18.9760
            27  C1c C    20.4779  -16.5033
            28  C6a C    19.2416  -17.1901
            29  N1a N    20.4779  -15.1295
            30  O6a O    18.1426  -16.4346
            31  O6a O    19.2416  -18.6326
            32  N2b N    30.0423  -20.6246 #+
            33  O0  O    31.2274  -19.9595 #-
            34  O3a O    28.8486  -19.9157
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13    9  12 1
            14   13  14 1
            15   13  15 1
            16   13  16 1 #Down
            17   14  17 1
            18   14  18 2
            19   15  19 1
            20   17  20 1
            21   19  21 1
            22   19  22 2
            23   20  23 1
            24   21  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   27  28 1
            29   27  29 1 #Up
            30   28  30 1
            31   28  31 2
            32   16  11 1
            33    6  32 1
            34   32  33 1
            35   32  34 2


entry: C14804
name: --- - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
formula: C20H24N4O9S
kcf:
ATOM        34
            1   C8x C    33.5300  -22.2600
            2   C8x C    33.5300  -23.6600
            3   C8x C    32.3400  -24.3600
            4   C8y C    31.0800  -23.6600
            5   C8y C    31.0800  -22.2600
            6   C8y C    32.3400  -21.5600
            7   C2x C    29.9600  -24.3600
            8   C2x C    28.7700  -23.6600
            9   C1y C    28.7700  -22.2600
            10  C1y C    29.9600  -21.5600
            11  O1a O    29.9600  -20.4400
            12  S2a S    27.5800  -21.5600
            13  N2b N    32.3400  -20.2300 #+
            14  O0  O    33.5300  -19.5300 #-
            15  O3a O    31.1500  -19.5300
            16  C1c C    25.2000  -17.9200
            17  C5a C    26.4600  -17.2200
            18  N1b N    24.0100  -17.1500
            19  C1b C    25.2000  -19.7400
            20  N1b N    27.5800  -17.9200
            21  O5a O    26.4600  -15.8200
            22  C5a C    22.8200  -17.8500
            23  C1b C    28.7700  -17.2900
            24  C1b C    21.6300  -17.0800
            25  O5a O    22.8200  -19.1800
            26  C6a C    29.9600  -17.9900
            27  C1b C    20.4400  -17.7100
            28  O6a O    31.1500  -17.3600
            29  O6a O    29.9600  -19.3900
            30  C1c C    19.3200  -16.9400
            31  C6a C    18.0600  -17.6400
            32  N1a N    19.3200  -15.5400
            33  O6a O    16.9400  -16.8700
            34  O6a O    18.0600  -19.0400
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13    9  12 1
            14    6  13 1
            15   13  14 1
            16   13  15 2
            17   16  17 1
            18   16  18 1
            19   16  19 1 #Down
            20   17  20 1
            21   17  21 2
            22   18  22 1
            23   20  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   24  27 1
            28   26  28 1
            29   26  29 2
            30   27  30 1
            31   30  31 1
            32   30  32 1 #Up
            33   31  33 1
            34   31  34 2
            35   19  12 1


entry: C14805
name: --- - 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene
formula: C20H24N4O9S
kcf:
ATOM        34
            1   C2x C    26.0317  -17.6394
            2   C1y C    26.0317  -19.0197
            3   C1y C    27.2049  -19.7099
            4   C8y C    28.4472  -19.0197
            5   C8y C    28.4472  -17.6394
            6   C2x C    27.2049  -16.9493
            7   C8x C    29.6205  -19.7099
            8   C8x C    30.7937  -19.0197
            9   C8x C    30.7937  -17.6394
            10  C8y C    29.6205  -16.9493
            11  N2b N    29.6205  -15.5690 #+
            12  O0  O    30.7937  -14.8788 #-
            13  O3a O    28.4472  -14.8788
            14  O1a O    27.2049  -21.0902
            15  S2a S    24.8584  -19.7099
            16  C1c C    26.3767  -22.8156
            17  C5a C    27.6190  -23.4367
            18  N1b N    25.2035  -23.5057
            19  C1b C    26.3767  -21.4353
            20  N1b N    28.7923  -22.7466
            21  O5a O    27.6190  -24.8170
            22  C5a C    23.9612  -22.8846
            23  C1b C    29.9655  -23.3677
            24  C1b C    22.7879  -23.5748
            25  O5a O    23.9612  -21.5043
            26  C6a C    31.1388  -22.6776
            27  C1b C    21.6147  -22.9536
            28  O6a O    32.3811  -23.2987
            29  O6a O    31.1388  -21.2973
            30  C1c C    20.4414  -23.7128
            31  C6a C    19.1991  -23.0226
            32  N1a N    20.4414  -25.0931
            33  O6a O    18.0949  -23.7818
            34  O6a O    19.1991  -21.6423
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    3  14 1
            16    2  15 1
            17   16  17 1
            18   16  18 1
            19   16  19 1 #Up
            20   17  20 1
            21   17  21 2
            22   18  22 1
            23   20  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   24  27 1
            28   26  28 1
            29   26  29 2
            30   27  30 1
            31   30  31 1
            32   30  32 1 #Down
            33   31  33 1
            34   31  34 2
            35   19  15 1


entry: C14806
name: --- - 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene
formula: C20H24N4O9S
kcf:
ATOM        34
            1   C2x C    26.0400  -17.6400
            2   C1y C    26.0400  -19.0400
            3   C1y C    27.2300  -19.7400
            4   C8y C    28.4200  -19.0400
            5   C8y C    28.4200  -17.6400
            6   C2x C    27.2300  -16.9400
            7   C8x C    29.6100  -19.7400
            8   C8x C    30.8000  -19.0400
            9   C8x C    30.8000  -17.6400
            10  C8y C    29.6100  -16.9400
            11  N2b N    29.6100  -15.5400 #+
            12  O0  O    30.8000  -14.9100 #-
            13  O3a O    28.4200  -14.9100
            14  S2a S    27.2300  -21.0700
            15  O1a O    24.7800  -19.7400
            16  C1c C    26.0400  -23.1700
            17  C5a C    27.3000  -23.8000
            18  N1b N    24.8500  -23.8700
            19  C1b C    26.0400  -21.7700
            20  N1b N    28.4200  -23.1000
            21  O5a O    27.3000  -25.2000
            22  C5a C    23.5900  -23.2400
            23  C1b C    29.6100  -23.7300
            24  C1b C    22.4700  -23.9400
            25  O5a O    23.5900  -21.8400
            26  C6a C    30.8000  -23.0300
            27  C1b C    21.2800  -23.3100
            28  O6a O    32.0600  -23.6600
            29  O6a O    30.8000  -21.6300
            30  C1c C    20.0900  -24.0800
            31  C6a C    18.8300  -23.3800
            32  N1a N    20.0900  -25.4100
            33  O6a O    17.7100  -24.1500
            34  O6a O    18.8300  -21.9800
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    3  14 1
            16    2  15 1
            17   16  17 1
            18   16  18 1
            19   16  19 1 #Up
            20   17  20 1
            21   17  21 2
            22   18  22 1
            23   20  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   24  27 1
            28   26  28 1
            29   26  29 2
            30   27  30 1
            31   30  31 1
            32   30  32 1 #Down
            33   31  33 1
            34   31  34 2
            35   19  14 1


entry: C14807
formula: C20H30O3
name:
--- 
- 12-OxoETE
- 12-KETE
- (5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid
- (5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    21.1400  -16.1000
            2   C2b C    21.1400  -18.4100
            3   C2b C    22.3300  -19.1100
            4   C2b C    23.5900  -18.4100
            5   C1b C    22.3300  -15.4000
            6   C5a C    24.7800  -19.1100
            7   C1b C    25.9700  -18.4100
            8   C2b C    23.5200  -16.1000
            9   C2b C    24.9200  -16.1000
            10  C1b C    26.1100  -15.4000
            11  C1b C    27.3000  -16.1000
            12  C1b C    28.4900  -15.4000
            13  C6a C    29.6800  -16.1000
            14  O6a O    30.8700  -15.4000
            15  O6a O    29.7500  -17.5000
            16  C2b C    27.1600  -19.1100
            17  C2b C    28.5600  -19.1100
            18  C1b C    29.7500  -18.4100
            19  C1b C    30.9400  -19.1100
            20  C1b C    32.1300  -18.4100
            21  C1b C    33.3200  -19.1100
            22  C1a C    34.5100  -18.4100
            23  O5a O    24.7800  -20.5100
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     1   5 1
            5     4   6 1
            6     6   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15    7  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    6  23 2


entry: C14808
formula: C20H32O4
name:
--- 
- Hepoxilin A3
- (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid
- (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid

kcf:
ATOM        24
            1   C1b C    28.3777  -19.8401
            2   C1b C    29.5650  -20.5385
            3   C1b C    30.7522  -19.8401
            4   C6a C    31.9395  -20.5385
            5   O6a O    33.1268  -19.8401
            6   C2b C    27.1905  -20.5385
            7   O6a O    31.9395  -21.9353
            8   C2b C    25.7937  -20.5385
            9   C1b C    24.6064  -19.8401
            10  C1c C    23.4192  -20.5385
            11  C2b C    24.1176  -21.7258
            12  C2b C    23.4192  -22.9829
            13  C1y C    24.1176  -24.1701
            14  C1y C    23.4192  -25.3574
            15  C1b C    24.1176  -26.5447
            16  C2b C    25.3048  -25.8463
            17  C2b C    26.7016  -25.8463
            18  C1b C    27.8889  -26.5447
            19  C1b C    29.0761  -25.8463
            20  C1b C    30.2634  -26.5447
            21  C1b C    31.4506  -25.8463
            22  C1a C    32.6379  -26.5447
            23  O1a O    21.5771  -19.9780
            24  O2x O    22.5113  -24.1003
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     4   7 2
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   10  23 1 #Either
            23   13  24 1 #Down
            24   14  24 1 #Down


entry: C14809
formula: C20H34O5
name:
--- 
- Trioxilin A3
- (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid
- (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid

kcf:
ATOM        25
            1   C1b C    28.4024  -19.8431
            2   C1b C    29.6024  -20.5490
            3   C1b C    30.8024  -19.8431
            4   C6a C    32.0024  -20.5490
            5   O6a O    33.2025  -19.8431
            6   C2b C    27.2024  -20.5490
            7   O6a O    32.0024  -21.9608
            8   C2b C    25.7906  -20.5490
            9   C1b C    24.5906  -19.8431
            10  C1c C    23.3906  -20.5490
            11  C2b C    24.0965  -21.7491
            12  C2b C    23.3906  -23.0197
            13  C1c C    24.0965  -24.2196
            14  C1c C    23.3906  -25.4197
            15  C1b C    24.0965  -26.6197
            16  C2b C    25.2965  -25.9138
            17  C2b C    26.7083  -25.9138
            18  C1b C    27.9083  -26.6197
            19  C1b C    29.1083  -25.9138
            20  C1b C    30.3083  -26.6197
            21  C1b C    31.5083  -25.9138
            22  C1a C    32.7083  -26.6197
            23  O1a O    21.8140  -19.9848
            24  O1a O    25.5441  -24.2201
            25  O1a O    22.0068  -25.4193
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     4   7 2
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   10  23 1 #Either
            23   13  24 1 #Up
            24   14  25 1 #Down


entry: C14810
formula: C20H32O4
name:
--- 
- Hepoxilin B3
- (5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid
- (5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid

kcf:
ATOM        24
            1   C1y C    22.2600  -20.2300
            2   C1y C    23.6600  -20.2300
            3   C2b C    23.6600  -17.3851
            4   C2b C    22.2600  -17.3851
            5   C1c C    21.5600  -18.8076
            6   C1b C    24.8500  -18.0600
            7   C2b C    26.0570  -17.3507
            8   C2b C    27.4400  -17.3600
            9   C1b C    28.6300  -18.0600
            10  C1b C    29.8481  -17.3699
            11  C1b C    31.0295  -18.0650
            12  C6a C    32.2349  -17.3820
            13  O6a O    33.4061  -18.0709
            14  O6a O    32.2469  -15.9608
            15  C1b C    24.8500  -19.5300
            16  C2b C    26.0681  -20.2201
            17  C2b C    27.4400  -20.2300
            18  C1b C    28.6300  -19.5300
            19  C1b C    29.8481  -20.2201
            20  C1b C    31.0295  -19.5250
            21  C1b C    32.2349  -20.2080
            22  C1a C    33.4061  -19.5191
            23  O1a O    19.9502  -18.8076
            24  O2x O    22.8900  -21.8400
BOND        24
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     1   5 1
            5     3   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    2  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    5  23 1 #Either
            23    1  24 1 #Down
            24    2  24 1 #Down


entry: C14811
formula: C20H34O5
name:
--- 
- Trioxilin B3
- (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid
- (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid

kcf:
ATOM        25
            1   C1c C    23.2904  -24.4696
            2   C1c C    24.6495  -24.4696
            3   C2b C    24.6495  -21.7077
            4   C2b C    23.2904  -21.7077
            5   C1c C    22.6108  -23.0887
            6   C1b C    25.8048  -22.3629
            7   C2b C    26.9765  -21.6743
            8   C2b C    28.3192  -21.6834
            9   C1b C    29.4745  -22.3629
            10  C1b C    30.6570  -21.6930
            11  C1b C    31.8039  -22.3678
            12  C6a C    32.9741  -21.7047
            13  O6a O    34.1112  -22.3735
            14  O6a O    32.9858  -20.3250
            15  C1b C    25.8048  -23.7900
            16  C2b C    26.9873  -24.4600
            17  C2b C    28.3192  -24.3996
            18  C1b C    29.4745  -23.7900
            19  C1b C    30.6570  -24.4600
            20  C1b C    31.8039  -23.7852
            21  C1b C    32.9741  -24.4482
            22  C1a C    34.1112  -23.7794
            23  O1a O    21.0480  -23.0887
            24  O1a O    22.5423  -25.9508
            25  O1a O    25.0247  -26.1261
BOND        24
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     1   5 1
            5     3   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    2  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    5  23 1 #Either
            23    1  24 1 #Down
            24    2  25 1 #Up


entry: C14812
formula: C20H32O4
name:
--- 
- 12(R)-HPETE
- (5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid
- (5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid

kcf:
ATOM        24
            1   C2b C    27.6262  -23.1930
            2   C2b C    26.4590  -22.4925
            3   C2b C    25.0115  -22.4925
            4   C1b C    23.7974  -23.1930
            5   C2b C    22.6302  -22.4925
            6   C2b C    21.2294  -22.4925
            7   C1b C    20.0154  -23.1930
            8   C1b C    18.8014  -22.4925
            9   C1b C    17.5874  -23.1930
            10  C6a C    16.3733  -22.4925
            11  O6a O    15.1593  -23.1930
            12  O6a O    16.3733  -21.0917
            13  C2b C    28.8869  -22.4925
            14  C1c C    30.1010  -23.1930
            15  C1b C    31.2682  -22.4925
            16  C2b C    32.4823  -23.1930
            17  C2b C    33.8831  -23.1930
            18  C1b C    35.0971  -22.4925
            19  C1b C    36.3110  -23.1930
            20  C1b C    37.5251  -22.4925
            21  O2a O    30.0543  -25.0138
            22  O1a O    28.8403  -25.7141
            23  C1b C    38.7391  -23.1930
            24  C1a C    39.9530  -22.4925
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1 #Up
            21   21  22 1
            22   20  23 1
            23   23  24 1


entry: C14813
formula: C20H32O4
name:
--- 
- 11H-14,15-EETA
- 11-Hydroxy-14,15-EETA
- 11-Hydroxy-14,15-epoxyeicosatrienoic acid
- (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoic acid
- (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoic acid

kcf:
ATOM        24
            1   C1c C    28.8400  -23.6600
            2   C1b C    27.6500  -24.3600
            3   C2b C    26.4600  -23.6600
            4   C2b C    24.9900  -23.6600
            5   C1b C    23.8000  -24.3600
            6   C2b C    22.6100  -23.6600
            7   C2b C    21.2100  -23.6600
            8   C1b C    20.0200  -24.3600
            9   C1b C    18.7600  -23.6600
            10  C1b C    17.5700  -24.3600
            11  C6a C    16.3800  -23.6600
            12  O6a O    15.1200  -24.3600
            13  O6a O    16.3800  -22.2600
            14  C2b C    31.2900  -23.6600
            15  C2b C    30.0300  -24.3600
            16  C1y C    32.4800  -24.3600
            17  C1y C    33.8800  -24.3600
            18  C1b C    35.0700  -23.6600
            19  C1b C    36.2600  -24.3600
            20  C1b C    37.4500  -23.6600
            21  C1b C    38.6400  -24.3600
            22  C1a C    39.8300  -23.6600
            23  O2x O    33.2500  -25.8300
            24  O1a O    28.8400  -22.2600
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   14  15 2
            14   15   1 1
            15   16  14 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 1
            23   16  23 1
            24    1  24 1


entry: C14814
formula: C20H34O5
name:
--- 
- 11,14,15-THETA
- 11,14,15-Trihydroxyicosatrienoic acid
- (5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid
- (5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acid

kcf:
ATOM        25
            1   C1c C    28.9362  -22.8343
            2   C1b C    27.7595  -23.5265
            3   C2b C    26.5829  -22.8343
            4   C2b C    25.1294  -22.8343
            5   C1b C    23.9528  -23.5265
            6   C2b C    22.7761  -22.8343
            7   C2b C    21.3918  -22.8343
            8   C1b C    20.2152  -23.5265
            9   C1b C    18.9694  -22.8343
            10  C1b C    17.7927  -23.5265
            11  C6a C    16.6161  -22.8343
            12  O6a O    15.3702  -23.5265
            13  O6a O    16.6161  -21.4501
            14  C2b C    31.3587  -22.8343
            15  C2b C    30.1128  -23.5265
            16  C1c C    32.5353  -23.5265
            17  C1c C    33.9196  -23.5265
            18  C1b C    35.0962  -22.8343
            19  C1b C    36.2729  -23.5265
            20  C1b C    37.4495  -22.8343
            21  C1b C    38.6261  -23.5265
            22  C1a C    39.8028  -22.8343
            23  O1a O    28.9362  -21.4501
            24  O1a O    32.1702  -25.1475
            25  O1a O    34.2878  -25.1586
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   14  15 2
            14   15   1 1
            15   16  14 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    1  23 1
            23   16  24 1
            24   17  25 1


entry: C14815
formula: C20H30O4
name:
--- 
- 5,6-Epoxytetraene
- (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13- tetraenoic acid
- (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13- tetraenoic acid

kcf:
ATOM        24
            1   C1y C    27.0815  -21.1332
            2   C1y C    28.2057  -21.7689
            3   C2b C    25.9653  -21.7766
            4   C1b C    29.3142  -21.1254
            5   C2b C    24.8489  -21.1408
            6   C1b C    30.4383  -21.7610
            7   C2b C    23.7558  -21.7844
            8   C1b C    31.5393  -21.1100
            9   C2b C    22.6238  -21.1408
            10  C6a C    32.6555  -21.7455
            11  C2b C    21.5076  -21.7844
            12  O6a O    33.7640  -21.1021
            13  O6a O    32.6478  -23.0634
            14  C2b C    21.5076  -24.5285
            15  C2b C    22.6238  -25.1877
            16  C2b C    23.7558  -24.5285
            17  C1c C    24.8489  -25.1877
            18  C1b C    25.9653  -24.5441
            19  O1a O    24.8412  -26.4823
            20  C1b C    27.0815  -25.1953
            21  C1b C    28.2057  -24.5519
            22  C1b C    29.3142  -25.2031
            23  C1a C    30.4383  -24.5519
            24  O2x O    28.4685  -19.8912
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    2  24 1 #Down
            24    1  24 1 #Down


entry: C14816
name: --- - Sch 59884
formula: C41H49F2N8O9P
kcf:
ATOM        61
            1   C8x C    20.1668  -15.3363
            2   C8x C    21.5673  -15.3363
            3   C8y C    22.2675  -14.1458
            4   C8x C    21.5673  -12.8853
            5   C8x C    20.1668  -12.8853
            6   C8y C    19.4665  -14.1458
            7   N1y N    23.6681  -14.1458
            8   C1x C    24.3683  -15.3363
            9   C1x C    25.7688  -15.3363
            10  N1y N    26.4690  -14.1458
            11  C1x C    25.7688  -12.8853
            12  C1x C    24.3683  -12.8853
            13  C8y C    27.8695  -14.1458
            14  C8x C    28.5698  -15.3363
            15  C8x C    29.9702  -15.3363
            16  C8y C    30.6706  -14.1458
            17  C8x C    29.9702  -12.9553
            18  C8x C    28.5698  -12.9553
            19  O2a O    32.0710  -14.1458
            20  C1b C    32.7712  -15.3363
            21  C1y C    34.1718  -15.3363
            22  C1x C    35.0120  -16.4566
            23  C1z C    36.3426  -16.0365
            24  O2x O    36.3426  -14.6360
            25  C1x C    35.0120  -14.2158
            26  C8y C    36.3426  -17.4369
            27  C1b C    37.5330  -15.3363
            28  N5x N    38.2332  -11.7650
            29  C8x C    36.8327  -11.7650
            30  N5x N    36.4126  -13.0955
            31  N4y N    37.5330  -13.9357
            32  C8x C    38.6534  -13.0955
            33  C8y C    35.1297  -18.1373
            34  C8x C    35.1297  -19.5377
            35  C8y C    36.3426  -20.2380
            36  C8x C    37.5554  -19.5377
            37  C8x C    37.5554  -18.1373
            38  X   F    33.9338  -17.4465
            39  X   F    36.3426  -21.6385
            40  N4y N    18.0661  -14.1630
            41  C8y C    17.2207  -13.0292
            42  N4y N    15.8810  -13.4829
            43  N5x N    15.8985  -14.8971
            44  C8x C    17.2490  -15.3176
            45  O5x O    17.6385  -11.6871
            46  C1c C    14.7627  -12.6917
            47  C1c C    13.5069  -13.2699
            48  C1a C    12.3525  -12.4536
            49  C1b C    14.8929  -11.2798
            50  C1a C    16.1849  -10.6846
            51  O7a O    13.3814  -14.6297
            52  C7a C    12.6749  -15.8457
            53  C1b C    11.2748  -15.8509
            54  C1b C    10.5793  -17.0659
            55  C1b C     9.1792  -17.0710
            56  O2b O     8.4836  -18.2862
            57  O7a O    13.3636  -17.0370
            58  P1b P     7.0704  -18.2915
            59  O1c O     5.6701  -18.2708
            60  O3b O     7.0702  -16.8707
            61  O1c O     7.0702  -19.6708
BOND        67
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   21  20 1 #Down
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29   23  26 1
            30   23  27 1 #Down
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 1
            35   28  32 2
            36   31  27 1
            37   26  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   26  37 1
            43   33  38 1
            44   35  39 1
            45    6  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 2
            50   40  44 1
            51   41  45 2
            52   42  46 1
            53   46  47 1
            54   47  48 1
            55   46  49 1 #Down
            56   49  50 1
            57   47  51 1 #Up
            58   51  52 1
            59   52  53 1
            60   53  54 1
            61   54  55 1
            62   55  56 1
            63   52  57 2
            64   56  58 1
            65   58  59 1
            66   58  60 2
            67   58  61 1


entry: C14817
name: --- - BMS 379224
formula: C23H20F2N5O5PS
kcf:
ATOM        37
            1   C8y C    23.8017  -15.4863
            2   C1c C    24.9955  -14.7841
            3   C1d C    26.2595  -15.4863
            4   C1a C    24.9955  -13.3797
            5   S2x S    23.3804  -16.8205
            6   C8x C    21.9759  -16.8205
            7   C8y C    21.5546  -15.4863
            8   N5x N    22.6781  -14.6437
            9   C8x C    17.9030  -14.7841
            10  C8y C    17.9030  -13.3797
            11  C8x C    19.0968  -12.6775
            12  C8x C    20.3608  -13.3797
            13  C8y C    20.3608  -14.7841
            14  C8x C    19.0968  -15.4863
            15  C3b C    16.7093  -12.6775
            16  N3a N    15.5155  -11.9752
            17  C8y C    26.2595  -16.8908
            18  C1b C    27.4532  -14.7841
            19  N4y N    27.4532  -13.3797
            20  N5x N    26.3297  -12.6072
            21  C8x C    26.7510  -11.2730
            22  N5x N    28.1554  -11.2730
            23  C8x C    28.5768  -12.5370
            24  C8y C    27.5234  -17.5930
            25  C8x C    27.5234  -18.9974
            26  C8y C    26.3297  -19.6996
            27  C8x C    25.0657  -18.9974
            28  C8x C    25.0657  -17.5930
            29  X   F    26.3297  -21.1041
            30  X   F    28.7172  -16.8205
            31  O2a O    27.5234  -15.9077
            32  C1b C    28.5721  -14.9778
            33  O2b O    29.8900  -15.4172
            34  P1b P    31.2900  -15.4000
            35  O3b O    31.2900  -14.0000
            36  O1c O    31.2900  -16.8000
            37  O1c O    32.6900  -15.4000
BOND        40
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   26  29 1
            33   24  30 1
            34    3  31 1 #Up
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 2
            39   34  36 1
            40   34  37 1


entry: C14820
formula: C20H32O4
name:
--- 
- 11(R)-HPETE
- (5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid
- (5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid

kcf:
ATOM        24
            1   C2b C    25.1351  -23.7883
            2   C2b C    26.5104  -23.7883
            3   C1b C    23.9661  -24.4759
            4   C1b C    27.6794  -24.4759
            5   C2b C    22.7284  -23.7883
            6   C1c C    28.9171  -23.7883
            7   C2b C    21.3531  -23.7883
            8   C1b C    20.1841  -24.4759
            9   C1b C    19.0151  -23.7883
            10  C1b C    17.7774  -24.4759
            11  C6a C    16.6084  -23.7883
            12  O6a O    15.4394  -24.4759
            13  O6a O    16.6084  -22.4130
            14  O2a O    28.9171  -21.8629
            15  C2b C    30.0861  -24.4759
            16  C2b C    31.2551  -23.7883
            17  C2b C    32.4928  -24.4759
            18  C2b C    33.8681  -24.4759
            19  C1b C    35.0371  -23.7883
            20  C1b C    36.2061  -24.4759
            21  C1b C    37.3751  -23.7883
            22  C1b C    38.6128  -24.4759
            23  C1a C    39.7923  -23.7687
            24  O1a O    30.1340  -21.1604
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    6  14 1 #Up
            14    6  15 1
            15   16  17 1
            16   16  15 2
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   14  24 1


entry: C14821
formula: C20H32O4
name:
--- 
- 9(S)-HPETE
- (5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid
- (5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid

kcf:
ATOM        24
            1   C2b C    25.0094  -23.7848
            2   C1c C    26.3823  -23.7848
            3   C2b C    23.8157  -24.4747
            4   C1b C    27.5758  -24.4747
            5   C2b C    22.6291  -23.7848
            6   C2b C    28.7694  -23.7848
            7   C2b C    21.2494  -23.7848
            8   C2b C    30.1424  -23.7848
            9   C1b C    20.0695  -24.4747
            10  C1b C    31.3357  -24.4747
            11  C1b C    18.8691  -23.7848
            12  C2b C    32.5224  -23.7848
            13  C1b C    17.6754  -24.4747
            14  C2b C    33.9023  -23.7848
            15  C6a C    16.4889  -23.7848
            16  C1b C    35.0958  -24.4747
            17  O6a O    15.2954  -24.4747
            18  O6a O    16.4889  -22.4117
            19  C1b C    36.2824  -23.7848
            20  C1b C    37.4761  -24.4747
            21  C1b C    38.6627  -23.7848
            22  C1a C    39.8563  -24.4747
            23  O2a O    26.7354  -21.9180
            24  O1a O    28.0634  -21.4533
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    2  23 1 #Up
            23   23  24 1


entry: C14822
formula: C20H32O3
name:
--- 
- 12(R)-HETE
- (5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
- (5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    27.6905  -22.9644
            2   C2b C    26.5383  -22.2729
            3   C2b C    25.1095  -22.2729
            4   C1b C    23.9110  -22.9644
            5   C2b C    22.7588  -22.2729
            6   C2b C    21.3761  -22.2729
            7   C1b C    20.1777  -22.9644
            8   C1b C    18.9793  -22.2729
            9   C1b C    17.7810  -22.9644
            10  C6a C    16.5825  -22.2729
            11  O6a O    15.3841  -22.9644
            12  O6a O    16.5825  -20.8901
            13  C2b C    28.9350  -22.2729
            14  C1c C    30.1335  -22.9644
            15  C1b C    31.2856  -22.2729
            16  C2b C    32.4841  -22.9644
            17  C2b C    33.8669  -22.9644
            18  C1b C    35.0652  -22.2729
            19  C1b C    36.2635  -22.9644
            20  C1b C    37.4620  -22.2729
            21  O1a O    30.0874  -24.7617
            22  C1b C    38.6603  -22.9644
            23  C1a C    39.8586  -22.2729
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1 #Up
            21   20  22 1
            22   22  23 1


entry: C14823
formula: C20H32O4
name:
--- 
- 8(S)-HPETE
- (5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid
- (5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid

kcf:
ATOM        24
            1   C1c C    25.0368  -23.5388
            2   C2b C    26.4067  -24.2254
            3   C1b C    23.8458  -24.2272
            4   C2b C    27.5975  -23.5406
            5   C2b C    22.6618  -23.5388
            6   C2b C    28.7885  -24.2254
            7   C2b C    21.2852  -23.5388
            8   C2b C    30.1584  -24.2254
            9   C1b C    20.1079  -24.2272
            10  C1b C    31.3491  -23.4033
            11  C1b C    18.9101  -23.5388
            12  C2b C    32.5332  -24.1568
            13  C1b C    17.7191  -24.2272
            14  C2b C    33.9100  -24.1568
            15  C6a C    16.5352  -23.5388
            16  C1b C    35.1008  -23.3346
            17  O6a O    15.3444  -24.2272
            18  O6a O    16.5352  -22.1687
            19  C1b C    36.2849  -24.0881
            20  C1b C    37.4759  -23.3346
            21  C1b C    38.6598  -24.0881
            22  C1a C    39.8508  -23.3346
            23  O2a O    24.6846  -22.0881
            24  O1a O    23.3733  -21.7039
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    1  23 1 #Down
            23   23  24 1


entry: C14824
formula: C20H32O3
name:
--- 
- 8(R)-HETE
- (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoate
- (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoate
- (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid
- (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    28.4096  -22.9872
            2   C2b C    27.0929  -22.9872
            3   C1b C    29.5800  -23.6456
            4   C1b C    25.9957  -23.6456
            5   C1b C    30.7503  -22.9872
            6   C1c C    24.8254  -22.9872
            7   C1b C    31.8475  -23.6456
            8   C6a C    33.0179  -22.9872
            9   O6a O    34.1151  -23.6456
            10  O6a O    33.0179  -21.6706
            11  C2b C    23.5819  -23.7187
            12  C2b C    22.3383  -22.9872
            13  C2b C    21.0948  -23.7187
            14  C2b C    21.0948  -25.1817
            15  C1b C    22.4115  -25.9131
            16  C2b C    23.6550  -25.1085
            17  C2b C    24.9717  -25.1085
            18  C1b C    26.2883  -25.8400
            19  C1b C    27.5318  -25.1085
            20  C1b C    28.7753  -25.8400
            21  C1b C    30.0920  -25.1085
            22  C1a C    31.3355  -25.8400
            23  O1a O    24.8113  -21.5244
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    6  23 1 #Down


entry: C14825
name: --- - 9(10)-EpOME - (9R,10S)-(12Z)-9,10-Epoxyoctadecenoic acid
formula: C18H32O3
kcf:
ATOM        21
            1   C1b C    24.9200  -22.8200
            2   C1b C    26.1100  -22.1200
            3   C1b C    23.7300  -22.1200
            4   C1y C    27.3700  -22.8200
            5   C1b C    22.4700  -22.8200
            6   C1y C    28.7700  -22.8200
            7   C1b C    21.2800  -22.1200
            8   C1b C    30.0300  -22.1900
            9   C1b C    20.0900  -22.8200
            10  C2b C    31.2200  -22.8900
            11  C1b C    18.8300  -22.1200
            12  C2b C    32.6200  -22.8900
            13  C6a C    17.6400  -22.8200
            14  C1b C    33.8100  -22.1900
            15  O6a O    16.4500  -22.1200
            16  O6a O    17.6400  -24.2200
            17  C1b C    35.0000  -22.8900
            18  C1b C    36.2600  -22.2600
            19  C1b C    37.4500  -23.0300
            20  C1a C    38.7100  -22.3300
            21  O2x O    28.1400  -24.5700
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  21 1 #Down
            21    4  21 1 #Down


entry: C14826
name: --- - 12(13)-EpOME - (12R,13S)-(9Z)-12,13-Epoxyoctadecenoic acid
formula: C18H32O3
kcf:
ATOM        21
            1   C1b C    24.9200  -22.8200
            2   C1b C    26.1100  -22.1200
            3   C1b C    23.7300  -22.1200
            4   C2b C    27.3700  -22.8200
            5   C1b C    22.4700  -22.8200
            6   C2b C    28.7700  -22.8200
            7   C1b C    21.2800  -22.1200
            8   C1b C    30.0300  -22.1900
            9   C1b C    20.0900  -22.8200
            10  C1y C    31.2200  -22.8900
            11  C1b C    18.8300  -22.1200
            12  C1y C    32.6200  -22.8900
            13  C6a C    17.6400  -22.8200
            14  C1b C    33.8100  -22.1900
            15  O6a O    16.4500  -22.1200
            16  O6a O    17.6400  -24.2200
            17  C1b C    35.0000  -22.8900
            18  C1b C    36.2600  -22.2600
            19  C1b C    37.4500  -23.0300
            20  C1a C    38.7100  -22.3300
            21  O2x O    31.9200  -24.6400
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   10  21 1 #Down
            21   12  21 1 #Down


entry: C14827
name: --- - 9(S)-HPODE - 9(S)-HPOD - (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid
formula: C18H32O4
kcf:
ATOM        22
            1   C1b C    24.9200  -22.8200
            2   C1b C    26.1100  -22.1200
            3   C1b C    23.7300  -22.1200
            4   C1c C    27.3700  -22.8200
            5   C1b C    22.4700  -22.8200
            6   C1b C    21.2800  -22.1200
            7   C1b C    20.0900  -22.8200
            8   C1b C    18.8300  -22.1200
            9   C6a C    17.6400  -22.8200
            10  O6a O    16.4500  -22.1200
            11  O6a O    17.6400  -24.2200
            12  C2b C    28.6300  -22.1900
            13  C2b C    29.8200  -22.8900
            14  O2a O    27.3700  -24.2200
            15  C2b C    31.0800  -22.2600
            16  C2b C    32.4800  -22.2600
            17  C1b C    33.6700  -22.9600
            18  C1b C    34.8881  -22.2699
            19  C1b C    36.0695  -22.9650
            20  C1b C    37.2749  -22.2820
            21  C1a C    38.4461  -22.9709
            22  O1a O    26.1576  -24.9200
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    4  12 1
            12   12  13 2
            13    4  14 1 #Up
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   14  22 1


entry: C14828
name: --- - 9,10-DHOME - 9,10-DHOA - (12Z)-9,10-Dihydroxyoctadec-12-enoic acid
formula: C18H34O4
kcf:
ATOM        22
            1   C1b C    25.0120  -22.7009
            2   C1b C    26.1630  -22.0239
            3   C1b C    23.8611  -22.0239
            4   C1c C    27.3816  -22.7009
            5   C1b C    22.6424  -22.7009
            6   C1c C    28.7356  -22.7009
            7   C1b C    21.4915  -22.0239
            8   C1b C    29.9543  -22.0916
            9   C1b C    20.3406  -22.7009
            10  C2b C    31.1052  -22.7686
            11  C1b C    19.1219  -22.0239
            12  C2b C    32.4593  -22.7686
            13  C6a C    17.9710  -22.7009
            14  C1b C    33.6102  -22.0916
            15  O6a O    16.8200  -22.0239
            16  O6a O    17.9710  -24.0550
            17  C1b C    34.7611  -22.7686
            18  C1b C    35.9798  -22.1593
            19  C1b C    37.1307  -22.9041
            20  C1a C    38.3494  -22.2270
            21  O1a O    27.0346  -24.4592
            22  O1a O    29.0547  -24.4708
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    4  21 1
            21    6  22 1


entry: C14829
name: --- - 12,13-DHOME - 12,13-DHOA - (9Z)-12,13-Dihydroxyoctadec-9-enoic acid
formula: C18H34O4
kcf:
ATOM        22
            1   C1b C    25.0138  -22.6326
            2   C1b C    26.1648  -21.9555
            3   C1b C    23.8628  -21.9555
            4   C2b C    27.3835  -22.6326
            5   C1b C    22.6440  -22.6326
            6   C2b C    28.7377  -22.6326
            7   C1b C    21.4930  -21.9555
            8   C1b C    29.9564  -22.0232
            9   C1b C    20.3420  -22.6326
            10  C1c C    31.1074  -22.7003
            11  C1b C    19.1233  -21.9555
            12  C1c C    32.4616  -22.7003
            13  C6a C    17.9722  -22.6326
            14  C1b C    33.6126  -22.0232
            15  O6a O    16.8212  -21.9555
            16  O6a O    17.9722  -23.9867
            17  C1b C    34.7636  -22.7003
            18  C1b C    35.9824  -22.0909
            19  C1b C    37.1334  -22.8357
            20  C1a C    38.3521  -22.1586
            21  O1a O    30.7427  -24.3888
            22  O1a O    32.8257  -24.3866
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   10  21 1
            21   12  22 1


entry: C14830
name: --- - GDP-4-keto-6-L-deoxygalactose
formula: C16H23N5O15P2
kcf:
ATOM        38
            1   N4y N    35.9262  -18.8092
            2   C8y C    34.6175  -18.3943
            3   C1y C    34.8569  -21.0586
            4   C8x C    36.7383  -17.7049
            5   C8y C    34.6175  -17.0097
            6   N5x N    33.4198  -19.0897
            7   O2x O    33.7411  -20.2697
            8   C1y C    34.4364  -22.3673
            9   N5x N    35.9320  -16.5833
            10  C8y C    33.4198  -16.3203
            11  C8y C    32.2338  -18.3943
            12  C1y C    32.6428  -21.0586
            13  C1y C    33.0576  -22.3673
            14  O1a O    35.2368  -23.4774
            15  N4x N    32.2338  -17.0097
            16  O5x O    33.4082  -14.9532
            17  N1a N    31.0478  -19.0663
            18  C1b C    31.3457  -20.6320
            19  O1a O    32.2513  -23.4774
            20  O2b O    30.3233  -21.5435
            21  P1b P    28.9562  -21.5435
            22  O2c O    27.5832  -21.5435
            23  O1c O    28.9503  -22.9106
            24  O3b O    28.9562  -20.1704
            25  P1b P    26.2220  -21.5435
            26  O2b O    24.8606  -21.5435
            27  O1c O    26.2220  -22.9106
            28  O3b O    26.2220  -20.1704
            29  C1y C    23.6746  -22.2329
            30  C1y C    23.6746  -23.6175
            31  O2x O    22.4770  -21.5493
            32  C1y C    22.4770  -24.3186
            33  O1a O    24.8606  -24.3011
            34  C1y C    21.2910  -22.2329
            35  C5x C    21.2910  -23.6175
            36  O1a O    22.4711  -25.7557
            37  C1a C    20.1049  -21.5493
            38  O5x O    20.1049  -24.2952
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1 #Down
            37   35  38 2
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1


entry: C14831
name: --- - 8(R)-HPODE - (9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid
formula: C18H32O4
kcf:
ATOM        22
            1   C1b C    24.9312  -23.5236
            2   C1c C    26.1443  -24.2179
            3   C1b C    23.7116  -24.2241
            4   C2b C    27.3641  -23.5174
            5   C1b C    22.4983  -23.5299
            6   C2b C    28.7650  -23.5174
            7   C1b C    21.2849  -24.2304
            8   C1b C    29.9970  -24.1803
            9   C1b C    20.0717  -23.5361
            10  C2b C    31.2102  -23.4799
            11  C1b C    18.8522  -24.2366
            12  C2b C    32.6113  -23.4799
            13  C6a C    17.6388  -23.5425
            14  C1b C    33.8433  -24.1490
            15  O6a O    16.4193  -24.2429
            16  O6a O    17.6325  -22.1477
            17  C1b C    35.0315  -23.4173
            18  C1b C    36.2637  -24.0741
            19  C1b C    37.4519  -23.3422
            20  C1a C    38.6839  -23.9990
            21  O2a O    26.1454  -25.6196
            22  O1a O    27.3843  -26.3339
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    2  21 1 #Down
            21   21  22 1


entry: C14832
formula: C18H32O4
name:
--- 
- 12,13-Epoxy-9-hydroxy-10-octadecenoate
- 12(R),13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid
- (10E)-(9S,12R,13S)-12,13-Epoxy-9-hydroxyoctadec-10-enoic acid

kcf:
ATOM        22
            1   C2b C    28.5600  -24.2900
            2   C2b C    29.8200  -23.6600
            3   C1y C    31.1500  -24.2200
            4   C1y C    32.6200  -24.2200
            5   C1b C    33.8100  -23.5900
            6   C1b C    35.0000  -24.2200
            7   C1b C    36.2600  -23.5200
            8   C1b C    37.4500  -24.1500
            9   C1a C    38.6400  -23.5200
            10  C1c C    27.1600  -24.2900
            11  C1b C    23.5900  -23.5900
            12  C1b C    22.4000  -24.2900
            13  C1b C    21.1400  -23.5900
            14  C1b C    19.9500  -24.2900
            15  C1b C    18.7600  -23.5900
            16  C6a C    17.5700  -24.2900
            17  O6a O    16.3100  -23.5900
            18  O6a O    17.5700  -25.8300
            19  C1b C    24.7800  -24.2900
            20  C1b C    25.9700  -23.5900
            21  O1a O    26.7922  -26.0608
            22  O2x O    31.8500  -25.6900
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   16  18 2
            17   11  19 1
            18   19  20 1
            19   20  10 1
            20   10  21 1 #Up
            21    3  22 1 #Down
            22    4  22 1 #Down


entry: C14833
formula: C18H34O5
name:
--- 
- 9,12,13-TriHOME
- 9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acid
- (10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acid

kcf:
ATOM        23
            1   C2b C    28.6308  -22.7363
            2   C2b C    29.8538  -22.1248
            3   C1c C    31.1447  -22.6683
            4   C1c C    32.5715  -22.6683
            5   C1b C    33.7266  -22.0568
            6   C1b C    34.8816  -22.6683
            7   C1b C    36.1046  -21.9889
            8   C1b C    37.2596  -22.6004
            9   C1a C    38.4146  -21.9889
            10  C1c C    27.2720  -22.7363
            11  C1b C    23.8068  -22.0568
            12  C1b C    22.6518  -22.7363
            13  C1b C    21.4288  -22.0568
            14  C1b C    20.2738  -22.7363
            15  C1b C    19.1188  -22.0568
            16  C6a C    17.9637  -22.7363
            17  O6a O    16.7408  -22.0568
            18  O6a O    17.9637  -24.2310
            19  C1b C    24.9619  -22.7363
            20  C1b C    26.1169  -22.0568
            21  O1a O    26.9150  -24.4550
            22  O1a O    32.9105  -24.3828
            23  O1a O    30.8655  -24.4008
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   16  18 2
            17   11  19 1
            18   19  20 1
            19   20  10 1
            20   10  21 1 #Up
            21    4  22 1 #Down
            22    3  23 1 #Up


entry: C14834
name: --- - 9,10-Epoxy-13-hydroxy-11-octadecenoate - (11E)-9,10-Epoxyoctadecenoic acid
formula: C18H32O4
kcf:
ATOM        22
            1   C1y C    28.6308  -22.7363
            2   C2b C    29.8538  -22.1248
            3   C2b C    31.1447  -22.6683
            4   C1c C    32.5715  -22.6683
            5   C1b C    33.7266  -22.0568
            6   C1b C    34.8816  -22.6683
            7   C1b C    36.1046  -21.9889
            8   C1b C    37.2596  -22.6004
            9   C1a C    38.4146  -21.9889
            10  C1y C    27.2720  -22.7363
            11  C1b C    23.8068  -22.0568
            12  C1b C    22.6518  -22.7363
            13  C1b C    21.4288  -22.0568
            14  C1b C    20.2738  -22.7363
            15  C1b C    19.1188  -22.0568
            16  C6a C    17.9637  -22.7363
            17  O6a O    16.7408  -22.0568
            18  O6a O    17.9637  -24.2310
            19  C1b C    24.9619  -22.7363
            20  C1b C    26.1169  -22.0568
            21  O2x O    27.9300  -24.3600
            22  O1a O    32.9105  -24.0328
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   16  18 2
            17   11  19 1
            18   19  20 1
            19   20  10 1
            20   10  21 1
            21    1  21 1
            22    4  22 1


entry: C14835
formula: C18H34O5
name:
--- 
- 9,10,13-TriHOME
- 9,10,13-Trihydroxyoctadec-11-enoic acid
- (11E)-9,10,13-Trihydroxyoctadec-11-enoic acid

kcf:
ATOM        23
            1   C1c C    28.6493  -22.7510
            2   C2b C    29.8731  -22.1391
            3   C2b C    31.1648  -22.6829
            4   C1c C    32.5925  -22.6829
            5   C1b C    33.7484  -22.0710
            6   C1b C    34.9041  -22.6829
            7   C1b C    36.1279  -22.0031
            8   C1b C    37.2836  -22.6150
            9   C1a C    38.4394  -22.0031
            10  C1c C    27.2896  -22.7510
            11  C1b C    23.8222  -22.0710
            12  C1b C    22.6664  -22.7510
            13  C1b C    21.4426  -22.0710
            14  C1b C    20.2869  -22.7510
            15  C1b C    19.1311  -22.0710
            16  C6a C    17.9753  -22.7510
            17  O6a O    16.7516  -22.0710
            18  O6a O    17.9753  -24.2466
            19  C1b C    24.9780  -22.7510
            20  C1b C    26.1338  -22.0710
            21  O1a O    32.9317  -24.0483
            22  O1a O    26.9227  -24.2382
            23  O1a O    28.9696  -24.2482
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   16  18 2
            17   11  19 1
            18   19  20 1
            19   20  10 1
            20    4  21 1
            21   10  22 1
            22    1  23 1


entry: C14836
name: --- - 9,10-12,13-Diepoxyoctadecanoate - 9,10-12,13-Diepoxyoctadecanoic acid
formula: C18H32O4
kcf:
ATOM        22
            1   C1b C    25.0120  -22.7009
            2   C1b C    26.1630  -22.0239
            3   C1b C    23.8611  -22.0239
            4   C1y C    27.3816  -22.7009
            5   C1b C    22.6424  -22.7009
            6   C1y C    28.7356  -22.7009
            7   C1b C    21.4915  -22.0239
            8   C1b C    29.9543  -22.0916
            9   C1b C    20.3406  -22.7009
            10  C1y C    31.1052  -22.7686
            11  C1b C    19.1219  -22.0239
            12  C1y C    32.4593  -22.7686
            13  C6a C    17.9710  -22.7009
            14  C1b C    33.6102  -22.0916
            15  O6a O    16.8200  -22.0239
            16  O6a O    17.9710  -24.0550
            17  C1b C    34.7611  -22.7686
            18  C1b C    35.9798  -22.1593
            19  C1b C    37.1307  -22.9041
            20  C1a C    38.3494  -22.2270
            21  O2x O    28.1263  -24.3935
            22  O2x O    31.7100  -24.3600
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  21 1
            21    4  21 1
            22   10  22 1
            23   12  22 1


entry: C14837
name: --- - 9,10-Dihydroxy-12,13-epoxyoctadecanoate - 9,10-Dihydroxy-12,13-epoxyoctadecanoic acid
formula: C18H34O5
kcf:
ATOM        23
            1   C1b C    25.0685  -22.7339
            2   C1b C    26.1963  -22.0705
            3   C1b C    23.9408  -22.0705
            4   C1c C    27.3904  -22.7339
            5   C1b C    22.7466  -22.7339
            6   C1c C    28.7171  -22.7339
            7   C1b C    21.6189  -22.0705
            8   C1b C    29.9113  -22.1369
            9   C1b C    20.4911  -22.7339
            10  C1y C    31.0390  -22.8002
            11  C1b C    19.2970  -22.0705
            12  C1y C    32.3659  -22.8002
            13  C6a C    18.1692  -22.7339
            14  C1b C    33.4936  -22.1369
            15  O6a O    17.0414  -22.0705
            16  O6a O    18.1692  -24.0607
            17  C1b C    34.6213  -22.8002
            18  C1b C    35.8155  -22.2032
            19  C1b C    36.9432  -22.9330
            20  C1a C    38.1374  -22.2695
            21  O2x O    31.6316  -24.3596
            22  O1a O    27.0343  -24.3891
            23  O1a O    29.0416  -24.3877
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   10  21 1
            21   12  21 1
            22    4  22 1
            23    6  23 1


entry: C14838
name: --- - Y 23684 - 2-(4-Chlorophenyl)-5,6-dihydro-[1]benzothepino[5,4-c]pyridazin- 3(2H)-one-7-oxide
formula: C19H16ClN2O2S
kcf:
ATOM        25
            1   C8x C    20.7900  -16.3100
            2   C8y C    20.7900  -17.7100
            3   N5x N    19.6000  -15.6100
            4   N4y N    18.4100  -16.3100
            5   C8y C    18.4100  -17.7100
            6   C8x C    19.6000  -18.4100
            7   O5x O    17.1500  -18.4100
            8   C8y C    17.1500  -15.6100
            9   C8x C    17.1500  -14.2100
            10  C8x C    15.9600  -13.5100
            11  C8y C    14.7000  -14.2100
            12  C8x C    14.7000  -15.6100
            13  C8x C    15.9600  -16.3100
            14  X   Cl   13.5100  -13.5100
            15  C1x C    20.7900  -16.3100
            16  C8y C    21.9100  -15.4000
            17  C8y C    23.2400  -15.7500
            18  S2x S    23.8700  -17.0100
            19  C1x C    23.2400  -18.2700
            20  C1x C    21.9100  -18.5500
            21  C8x C    24.2255  -14.7556
            22  C8x C    23.8571  -13.4050
            23  C8x C    22.5271  -13.0550
            24  C8x C    21.5416  -14.0493
            25  O3c O    25.2700  -17.0100
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 2
            7     5   7 2
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   17  18 1
            17   15   2 1
            18   18  19 1
            19   16  17 1
            20    2  20 1
            21   15  16 1
            22   19  20 1
            23   17  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   16  24 2
            28   18  25 2


entry: C14839
name: --- - Bromobenzene-3,4-oxide - Bromobenzene-3,4-epoxide
formula: C6H5BrO
kcf:
ATOM        8
            1   C2x C    22.9600  -17.1500
            2   C2x C    22.9600  -18.5500
            3   C1y C    24.1724  -19.2500
            4   C1y C    25.3849  -18.5500
            5   C2x C    25.3849  -17.1500
            6   C2y C    24.1724  -16.4500
            7   X   Br   24.1724  -15.0502
            8   O2x O    25.3400  -19.9500
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   8 1


entry: C14840
name: --- - Bromobenzene-2,3-oxide - Bromobenzene-2,3-epoxide
formula: C6H5BrO
kcf:
ATOM        8
            1   C2x C    23.3800  -19.9500
            2   C2x C    23.3800  -21.3500
            3   C2x C    24.5700  -22.0500
            4   C1y C    25.8300  -21.3500
            5   C1y C    25.8300  -19.9500
            6   C2y C    24.5700  -19.2500
            7   X   Br   24.5700  -17.8500
            8   O2x O    27.0200  -20.6500
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     5   8 1
            9     4   8 1


entry: C14841
name: --- - 2-Bromophenol - o-Bromophenol
formula: C6H5BrO
kcf:
ATOM        8
            1   C8x C    18.1300  -18.2000
            2   C8x C    18.1300  -19.6000
            3   C8x C    19.3424  -20.3000
            4   C8x C    20.5549  -19.6000
            5   C8y C    20.5549  -18.2000
            6   C8y C    19.3424  -17.5000
            7   X   Br   19.3424  -16.1002
            8   O1a O    21.7860  -17.4890
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1


entry: C14842
name: --- - Bromobenzene-2,3-dihydrodiol - 3-Bromo-3,5-cyclohexadiene-1,2-diol
formula: C6H7BrO2
kcf:
ATOM        9
            1   C2x C    23.3703  -19.9417
            2   C2x C    23.3703  -21.3411
            3   C2x C    24.5598  -22.0408
            4   C1y C    25.8193  -21.3411
            5   C1y C    25.8193  -19.9417
            6   C2y C    24.5598  -19.2420
            7   X   Br   24.5598  -17.8426
            8   O1a O    27.0302  -19.2292
            9   O1a O    27.0377  -22.0581
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     5   8 1
            9     4   9 1


entry: C14843
name: --- - 4-Bromocatechol
formula: C6H5BrO2
kcf:
ATOM        9
            1   C8x C    24.0105  -19.2506
            2   C8x C    24.0105  -20.6506
            3   C8y C    25.2230  -21.3506
            4   C8y C    26.4355  -20.6506
            5   C8x C    26.4355  -19.2506
            6   C8y C    25.2230  -18.5505
            7   X   Br   25.2230  -17.1507
            8   O1a O    25.2230  -22.7505
            9   O1a O    27.6659  -21.3612
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   9 1


entry: C14844
name: --- - Bromobenzene-3,4-dihydrodiol - 4-Bromo-3,5-cyclohexadiene-1,2-diol
formula: C6H7BrO2
kcf:
ATOM        9
            1   C2x C    23.4108  -19.2888
            2   C2x C    23.4108  -20.6864
            3   C1y C    24.6213  -21.3853
            4   C1y C    25.8318  -20.6864
            5   C2x C    25.8318  -19.2888
            6   C2y C    24.6213  -18.5898
            7   X   Br   24.6213  -17.1923
            8   O1a O    24.6213  -22.7829
            9   O1a O    27.0601  -21.3959
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   9 1


entry: C14845
name: --- - 4-Bromophenol-2,3-epoxide
formula: C6H5BrO2
kcf:
ATOM        9
            1   C2x C    18.4800  -16.6600
            2   C2x C    18.4800  -18.0600
            3   C2y C    19.6924  -18.7600
            4   C1y C    20.9049  -18.0600
            5   C1y C    20.9049  -16.6600
            6   C2y C    19.6924  -15.9600
            7   X   Br   19.6924  -14.5602
            8   O1a O    19.6924  -20.1598
            9   O2x O    22.1200  -17.3600
BOND        10
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     3   8 1
            9     4   9 1
            10    5   9 1


entry: C14846
name: --- - 4-Bromo-3,5-cyclohexadiene-1,2-dione - 4-Bromo-1,2-benzoquinone
formula: C6H3BrO2
kcf:
ATOM        9
            1   C2x C    19.7400  -17.2200
            2   C2x C    19.7400  -18.6200
            3   C5x C    20.9524  -19.3200
            4   C5x C    22.1649  -18.6200
            5   C2x C    22.1649  -17.2200
            6   C2y C    20.9524  -16.5200
            7   X   Br   20.9524  -15.1202
            8   O5x O    20.9524  -20.7198
            9   O5x O    23.3960  -19.3310
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 2
            9     4   9 2


entry: C14847
name: --- - 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
formula: C16H22BrN3O7S
kcf:
ATOM        28
            1   C1c C    19.0400  -20.1600
            2   C5a C    20.3000  -20.7900
            3   N1b N    17.8500  -20.8600
            4   C1b C    19.0400  -18.7600
            5   N1b N    21.4900  -20.0900
            6   O5a O    20.3700  -22.4000
            7   C5a C    16.6600  -20.2300
            8   S2a S    20.2300  -18.0600
            9   C1b C    22.6800  -20.7200
            10  C1b C    15.4700  -20.9300
            11  O5a O    16.6600  -18.8300
            12  C6a C    23.8700  -20.0200
            13  C1b C    14.2800  -20.3000
            14  O6a O    25.0600  -20.6500
            15  O6a O    23.8700  -18.6200
            16  C1c C    13.0900  -21.0700
            17  C6a C    11.8300  -20.3700
            18  N1a N    13.0900  -22.4000
            19  O6a O    10.7100  -21.2100
            20  O6a O    11.8300  -18.9700
            21  C2x C    18.9700  -14.6300
            22  C2x C    18.9700  -16.0300
            23  C1y C    20.2300  -16.7300
            24  C1y C    21.4200  -16.0300
            25  C2x C    21.4200  -14.6300
            26  C2y C    20.2300  -13.9300
            27  X   Br   20.2300  -12.5300
            28  O1a O    22.6800  -16.7300
BOND        28
            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  24 1
            23   24  25 1
            24   25  26 2
            25   21  26 1
            26   26  27 1
            27   23   8 1
            28   24  28 1


entry: C14848
name: --- - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
formula: C16H22BrN3O7S
kcf:
ATOM        28
            1   C1c C    17.2200  -27.6500
            2   C5a C    18.4800  -28.2800
            3   N1b N    16.0300  -28.3500
            4   C1b C    17.2200  -26.2500
            5   N1b N    19.6700  -27.5800
            6   O5a O    18.5500  -29.8900
            7   C5a C    14.8400  -27.7200
            8   C1b C    20.8600  -28.2100
            9   C1b C    13.6500  -28.4200
            10  O5a O    14.8400  -26.3200
            11  C6a C    22.0500  -27.5100
            12  C1b C    12.4600  -27.7900
            13  O6a O    23.2400  -28.1400
            14  O6a O    22.0500  -26.1100
            15  C1c C    11.2700  -28.5600
            16  C6a C    10.0100  -27.8600
            17  N1a N    11.2700  -29.8900
            18  O6a O     8.8900  -28.7000
            19  O6a O    10.0800  -26.4600
            20  S2a S    18.4100  -24.6400
            21  C2x C    17.7100  -21.0000
            22  C2x C    16.3100  -21.0000
            23  C2x C    15.6100  -22.1900
            24  C1y C    16.3100  -23.4500
            25  C1y C    17.7100  -23.4500
            26  C2y C    18.4100  -22.1900
            27  X   Br   19.8100  -22.1900
            28  O1a O    15.6100  -24.6400
BOND        28
            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    4  20 1
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   21  26 2
            26   26  27 1
            27   25  20 1
            28   24  28 1


entry: C14849
name: --- - Benzo[a]pyrene-9,10-oxide - Benzo[a]pyrene-9,10-epoxide
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    25.8484  -20.3139
            2   C8y C    27.0393  -19.6133
            3   C8y C    24.6574  -19.6133
            4   C8y C    25.8484  -21.7149
            5   C8y C    27.0393  -18.2123
            6   C8y C    28.3002  -20.3139
            7   C8y C    23.4665  -20.3139
            8   C8x C    24.6574  -18.2123
            9   C8x C    24.6574  -22.4155
            10  C8x C    27.0393  -22.4155
            11  C8x C    25.8484  -17.5117
            12  C8x C    28.3002  -17.5117
            13  C8x C    28.3002  -21.7149
            14  C8x C    29.4911  -19.6133
            15  C8y C    23.4665  -21.7149
            16  C1y C    22.2056  -19.6133
            17  C8x C    29.4911  -18.2123
            18  C2x C    22.2756  -22.4155
            19  C1y C    21.0147  -20.3139
            20  C2x C    21.0147  -21.7149
            21  O2x O    21.0000  -18.9000
BOND        26
            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 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   19  21 1
            26   16  21 1


entry: C14850
name: --- - Benzo[a]pyrene-7,8-oxide - Benzo[a]pyrene-7,8-epoxide
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    25.8484  -20.3139
            2   C8y C    27.0393  -19.6133
            3   C8y C    24.6574  -19.6133
            4   C8y C    25.8484  -21.7149
            5   C8y C    27.0393  -18.2123
            6   C8y C    28.3002  -20.3139
            7   C8y C    23.4665  -20.3139
            8   C8x C    24.6574  -18.2123
            9   C8x C    24.6574  -22.4155
            10  C8x C    27.0393  -22.4155
            11  C8x C    25.8484  -17.5117
            12  C8x C    28.3002  -17.5117
            13  C8x C    28.3002  -21.7149
            14  C8x C    29.4911  -19.6133
            15  C8y C    23.4665  -21.7149
            16  C2x C    22.2056  -19.6133
            17  C8x C    29.4911  -18.2123
            18  C1y C    22.2756  -22.4155
            19  C2x C    21.0147  -20.3139
            20  C1y C    21.0147  -21.7149
            21  O2x O    21.0000  -23.1000
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 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  21 1


entry: C14851
name: --- - Benzo[a]pyrene-4,5-oxide - Benzo[a]pyrene-4,5-epoxide
formula: C20H12O
kcf:
ATOM        21
            1   C8y C    25.8182  -19.9251
            2   C8y C    27.0109  -19.2235
            3   C8y C    24.6253  -19.2235
            4   C8y C    25.8182  -21.3283
            5   C8y C    27.0109  -17.8203
            6   C8y C    28.2737  -19.9251
            7   C8y C    23.4326  -19.9251
            8   C8x C    24.6253  -17.8203
            9   C8x C    24.6253  -22.0300
            10  C1y C    27.0109  -22.0300
            11  C8x C    25.8182  -17.1186
            12  C8x C    28.2737  -17.1186
            13  C1y C    28.2737  -21.3283
            14  C8x C    29.4665  -19.2235
            15  C8y C    23.4326  -21.3283
            16  C8x C    22.1698  -19.2235
            17  C8x C    29.4665  -17.8203
            18  C8x C    22.2399  -22.0300
            19  C8x C    20.9770  -19.9251
            20  C8x C    20.9770  -21.3283
            21  O2x O    28.1834  -22.7155
BOND        26
            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


entry: C14852
name: --- - Benzo[a]pyrene-7,8-diol - Benzo[a]pyrene-7,8-dihydrodiol
formula: C20H14O2
kcf:
ATOM        22
            1   C8y C    25.8252  -19.9456
            2   C8y C    27.0150  -19.2457
            3   C8y C    24.6352  -19.2457
            4   C8y C    25.8252  -21.3454
            5   C8y C    27.0150  -17.8459
            6   C8y C    28.2747  -19.9456
            7   C8y C    23.4454  -19.9456
            8   C8x C    24.6352  -17.8459
            9   C8x C    24.6352  -22.0453
            10  C8x C    27.0150  -22.0453
            11  C8x C    25.8252  -17.1459
            12  C8x C    28.2747  -17.1459
            13  C8x C    28.2747  -21.3454
            14  C8x C    29.4646  -19.2457
            15  C8y C    23.4454  -21.3454
            16  C2x C    22.1856  -19.2457
            17  C8x C    29.4646  -17.8459
            18  C1y C    22.2556  -22.0453
            19  C2x C    20.9958  -19.9456
            20  C1y C    20.9958  -21.3454
            21  O1a O    19.7903  -22.0547
            22  O1a O    22.2728  -23.4499
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 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


