# compounds

entry: C15304
formula: C21H30O4
name:
--- 
- 3beta,19-Dihydroxyandrost-5-en-17-one 3-acetate
- 3beta-Acetoxy-19-hydroxyandrost-5-en-17-one

kcf:
ATOM        25
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1b C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C5x C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O5x O    29.4047  -15.6800
            21  O7a O    21.1852  -21.8359
            22  C7a C    19.9966  -21.1417
            23  C1a C    18.7991  -21.8252
            24  O7a O    20.0035  -19.7401
            25  O1a O    23.5022  -17.4920
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   14  20 2
            24   19  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   12  25 1


entry: C15305
formula: C23H31ClO6
name:
--- 
- 9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate
- 9-Chloro-17-hydroxycorticosterone 21-acetate
- 9alpha-Chlorocortisol acetate

kcf:
ATOM        30
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  X   Cl   25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O7a O    31.2426  -17.0098
            26  C7a C    32.4431  -16.3289
            27  C1a C    33.6173  -17.0189
            28  O7a O    32.3845  -14.9107
            29  O1a O    24.3453  -18.1167
            30  O1a O    30.3189  -18.1608
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28   20  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
            32    6  29 1 #Up
            33   14  30 1 #Down


entry: C15306
name: --- - 11alpha,17beta-Dihydroxyandrost-4-en-3-one - 11alpha-Hydroxytestosterone
formula: C19H28O3
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    24.6846  -17.0852
            22  O1a O    29.4047  -15.6800
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Down
            25   14  22 1 #Up


entry: C15307
name: --- - 17beta-Hydroxy-7alpha-methylandrost-1,4-diene-3-one - 1-Dehydro-7alpha-methyltestosterone
formula: C20H28O2
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1y C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C2x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C2x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    28.2341  -21.9071
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25    4  22 1 #Down


entry: C15308
name: --- - 3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one - 1-Methyl-6-dehydroestrone
formula: C19H22O2
kcf:
ATOM        21
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C2x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C5x C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C2x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8y C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O5x O    29.3656  -15.9605
            20  O1a O    21.1084  -22.1039
            21  C1a C    23.4872  -17.9905
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   18  20 1
            24   15  21 1


entry: C15309
formula: C21H27FO4
name:
--- 
- 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione
- 17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone

kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5x C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1x C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5x O    27.6886  -16.1857
            25  O1a O    24.3453  -18.1167
            26  O2x O    30.0613  -17.7408
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up
            29   14  26 1 #Down
            30   20  26 1


entry: C15310
name: --- - 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate
formula: C23H31FO4
kcf:
ATOM        28
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1y C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  O7a O    30.1313  -17.4608
            25  C7a C    31.3071  -18.1392
            26  C1a C    32.5104  -17.4440
            27  O7a O    31.3073  -19.5299
            28  X   F    25.5912  -24.0094
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   14  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31    9  28 1 #Down


entry: C15311
name: --- - N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride
formula: C7H13Cl2NO2. HCl
kcf:
ATOM        13
            1   N1c N    12.8800  -12.4946
            2   C1b C    11.6692  -11.7962
            3   C1b C    14.0908  -11.7962
            4   C1c C    12.8800  -13.8976
            5   C1b C    10.4526  -12.4946
            6   C1b C    15.3074  -12.4946
            7   X   Cl    9.2417  -11.7962
            8   X   Cl   16.5183  -11.7962
            9   C1a C    11.6536  -14.6053
            10  C6a C    14.1063  -14.6054
            11  O6a O    15.3326  -13.8967
            12  O6a O    14.1061  -16.0296
            13  X   Cl   14.0700   -9.8000
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     4   9 1
            9     4  10 1
            10   10  11 1
            11   10  12 2


entry: C15312
formula: C21H29FO3
name:
--- 
- 9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione
- 11beta-Hydroxy-9alpha-fluoroprogesterone

kcf:
ATOM        25
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O1a O    24.3453  -18.1167
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up


entry: C15313
formula: C22H26O5
name:
--- 
- 3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one
- 3,17beta-Dihydroxyestra-1,3,5(10)-trien-6-one diacetate
- 6-Oxo-17beta-estradiol diacetate

kcf:
ATOM        27
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C5x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O5x O    25.8755  -23.4498
            20  O7a O    21.1084  -22.1040
            21  O7a O    29.3656  -15.9605
            22  C7a C    30.5780  -15.2605
            23  C1a C    31.7992  -15.9656
            24  C7a C    19.9189  -21.4352
            25  C1a C    18.7443  -22.1315
            26  O7a O    19.9724  -20.0208
            27  O7a O    30.5781  -13.8601
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   13  19 2
            23   18  20 1
            24    8  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   20  24 1
            28   24  25 1
            29   24  26 2
            30   22  27 2


entry: C15314
formula: C22H32O4
name:
--- 
- 11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate
- 11beta-Hydroxytestosterone 17-propionate

kcf:
ATOM        26
            1   C1y C    27.6530  -20.3388
            2   C1y C    26.4695  -19.6800
            3   C1y C    28.8074  -19.6683
            4   C1x C    27.6588  -21.6914
            5   C1z C    25.3093  -20.3562
            6   C1y C    26.4638  -18.3333
            7   C1z C    28.8657  -18.3274
            8   C1x C    31.1685  -19.6683
            9   C1x C    26.4869  -22.3851
            10  C2y C    25.3268  -21.7088
            11  C1x C    24.1432  -19.6916
            12  C1a C    25.3034  -19.0153
            13  C1x C    27.6297  -17.6570
            14  C1y C    29.9733  -17.6337
            15  C1a C    28.8540  -16.9165
            16  C1x C    31.1511  -18.3157
            17  C2x C    24.1549  -22.3967
            18  C1x C    22.9715  -20.3679
            19  O7a O    29.9676  -16.2228
            20  C5x C    22.9774  -21.7205
            21  O5x O    21.7706  -22.4201
            22  O1a O    25.2492  -17.6372
            23  C7a C    31.1801  -15.5228
            24  C1b C    32.3769  -16.2143
            25  O7a O    31.1799  -14.1403
            26  C1a C    33.6025  -15.5066
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25    6  22 1 #Up
            26   19  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15315
name: --- - 1-Methylestra-1,3,5(10)-triene-3,17beta-diol - 1-Methylestradiol
formula: C19H26O2
kcf:
ATOM        21
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8y C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O1a O    21.1084  -22.1040
            20  O1a O    29.3656  -15.9605
            21  C1a C    23.4873  -17.9905
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 1 #Up
            24   15  21 1


entry: C15316
name: --- - 5alpha-Androstane-2alpha-methyl-17beta-ol
formula: C20H34O
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1y C    22.4203  -19.7950
            19  C1x C    22.4203  -21.1309
            20  O1a O    29.4047  -15.6800
            21  C1a C    21.2026  -19.0845
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   18  21 1 #Down


entry: C15317
name: --- - 9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione
formula: C22H31FO3
kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1y C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O1a O    24.3454  -18.1167
            26  C1a C    31.2351  -18.1175
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up
            29   15  26 1 #Down


entry: C15318
name: --- - 17abeta-Hydroxy-D-homoandrost-4-en-3-one - D-Homotestosterone
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  C1x C    29.4321  -19.8026
            21  O5x O    21.1852  -21.8359
            22  O1a O    29.4047  -15.6800
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 2
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    3  20 1
            23    8  20 1
            24   19  21 2
            25   14  22 1 #Up


entry: C15319
formula: C22H29FO5
name:
--- 
- 9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4- diene-3,20-dione
- 9alpha-Fluoro-6alpha-methylprednisolone

kcf:
ATOM        28
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1y C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C2x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C2x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O1a O    24.3453  -18.1167
            26  O1a O    31.2426  -17.0098
            27  C1a C    25.5211  -24.0094
            28  O1a O    30.3189  -18.1608
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up
            29   20  26 1
            30    9  27 1 #Down
            31   14  28 1 #Down


entry: C15320
formula: C22H31FO4
name:
--- 
- 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione
- 21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone

kcf:
ATOM        27
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1y C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  X   F    31.2426  -17.0098
            25  O1a O    24.3453  -18.1167
            26  O1a O    30.3189  -18.1608
            27  C1a C    25.5211  -24.0094
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   20  24 1
            28    6  25 1 #Up
            29   14  26 1 #Down
            30    9  27 1 #Down


entry: C15321
formula: C22H31FO3
name:
--- 
- 6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
- 6alpha-Fluorotestosterone propionate

kcf:
ATOM        26
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1y C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  X   F    25.8721  -23.1697
            22  O7a O    29.4047  -15.6800
            23  C7a C    30.6171  -14.9800
            24  C1b C    31.8091  -15.6684
            25  O7a O    30.6173  -13.5803
            26  C1a C    32.9947  -14.9840
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    9  21 1 #Down
            25   14  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15322
name: --- - 2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate
formula: C22H32F2O2
kcf:
ATOM        26
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1y C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O7a O    29.4047  -15.6800
            21  C1z C    21.2079  -20.4950
            22  X   F    20.2054  -19.5850
            23  X   F    20.2179  -21.4849
            24  C7a C    30.6171  -14.9800
            25  C1a C    31.8091  -15.6684
            26  O7a O    30.6172  -13.5803
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   18  21 1 #Down
            25   19  21 1 #Down
            26   21  22 1
            27   21  23 1
            28   20  24 1
            29   24  25 1
            30   24  26 2


entry: C15323
name: --- - 3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-one - 1-Methylestrone
formula: C19H24O2
kcf:
ATOM        21
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C5x C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8y C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O5x O    29.3656  -15.9605
            20  O1a O    21.1084  -22.1040
            21  C1a C    23.4873  -17.9905
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   18  20 1
            24   15  21 1


entry: C15324
name: --- - Androst-4-ene-3beta,17beta-diol diacetate - 3beta,17beta-Diacetoxyandrost-4-ene
formula: C23H34O4
kcf:
ATOM        27
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O7a O    21.1852  -21.8359
            21  O7a O    29.4047  -15.6800
            22  C7a C    30.6171  -14.9881
            23  C1a C    31.8022  -15.6804
            24  O7a O    30.6244  -13.5804
            25  C7a C    19.9966  -21.1417
            26  C1a C    18.7991  -21.8252
            27  O7a O    20.0035  -19.7401
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   20  25 1
            29   25  26 1
            30   25  27 2


entry: C15325
name: --- - 6-Azaequilenin - 3-Hydroxy-6-azaestra-1,3,5(10),6,8-pentaen-17-one
formula: C17H17NO2
kcf:
ATOM        20
            1   C1y C    28.8191  -19.5730
            2   C8y C    27.6649  -20.2360
            3   C1z C    28.8247  -18.2474
            4   C1x C    31.2494  -19.6015
            5   C8y C    26.5163  -19.5558
            6   C8x C    27.6649  -21.5671
            7   C1x C    27.6878  -17.5730
            8   C5x C    29.9847  -17.5958
            9   C1a C    28.8191  -16.7791
            10  C1x C    31.1979  -18.2758
            11  C8y C    25.3563  -20.2245
            12  C1x C    26.5269  -18.2300
            13  N5x N    26.5048  -22.2243
            14  C8y C    25.3508  -21.5557
            15  C8x C    24.2022  -19.5558
            16  C8x C    24.2022  -22.2186
            17  C8x C    22.9845  -20.2245
            18  C8y C    22.9775  -21.5557
            19  O1a O    21.7508  -22.3267
            20  O5x O    29.9852  -16.3337
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 2


entry: C15326
name: --- - 17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C1y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C1y C    24.7092  -21.3980
            15  C1x C    23.5421  -19.3660
            16  C1x C    23.5421  -22.0715
            17  C1y C    22.3057  -20.0453
            18  C5x C    22.2995  -21.3980
            19  O5x O    21.1084  -22.1040
            20  O1a O    29.4356  -15.9605
            21  C1a C    21.1096  -19.3339
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 2
            23    8  20 1 #Up
            24   17  21 1 #Down


entry: C15327
name: --- - 6alpha-Fluoropregn-4-ene-3,11,20-trione - 6alpha-Fluoro-11-oxoprogesterone
formula: C21H27FO3
kcf:
ATOM        25
            1   C1y C    26.4650  -20.0436
            2   C1y C    27.6388  -20.7269
            3   C1z C    25.2854  -20.7327
            4   C5x C    26.4533  -18.6771
            5   C1y C    28.8302  -20.0319
            6   C1x C    27.6213  -22.1284
            7   C2y C    25.2854  -22.0875
            8   C1x C    24.1173  -20.0612
            9   C1a C    25.2737  -19.3254
            10  C1x C    27.6330  -17.9822
            11  C1z C    28.8360  -18.6597
            12  C1x C    31.1953  -20.0436
            13  C1y C    26.4709  -22.7592
            14  C2x C    24.1173  -22.7650
            15  C1x C    22.9494  -20.7327
            16  C1y C    30.0274  -17.9763
            17  C1a C    28.8243  -17.2581
            18  C1x C    31.2012  -18.6713
            19  C5x C    22.9494  -22.0875
            20  C5a C    30.0332  -16.6448
            21  O5x O    21.7990  -22.7475
            22  O5a O    28.8185  -15.9323
            23  C1a C    31.2421  -15.9382
            24  X   F    26.4612  -24.1500
            25  O5x O    25.2455  -17.9936
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 2
            22   20  23 1
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
            27   13  24 1 #Down
            28    4  25 2


entry: C15328
formula: C29H33NO3. HCl
name:
--- 
- N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride

kcf:
ATOM        34
            1   C8y C     9.6600  -11.9700
            2   C8x C     9.6600  -13.3700
            3   C8x C    10.8724  -14.0700
            4   C8y C    12.0849  -13.3700
            5   C8y C    12.0849  -11.9700
            6   C8x C    10.8724  -11.2700
            7   C2y C    13.4164  -13.8026
            8   C2y C    14.2393  -12.6700
            9   C1x C    13.4164  -11.5374
            10  C8y C    15.6100  -12.6700
            11  C8y C    13.8475  -15.1294
            12  C8x C    16.3100  -13.8824
            13  C8x C    17.7100  -13.8824
            14  C8y C    18.4100  -12.6700
            15  C8x C    17.7100  -11.4576
            16  C8x C    16.3100  -11.4576
            17  C8x C    12.9211  -16.1585
            18  C8x C    13.3538  -17.4899
            19  C8y C    14.7233  -17.7809
            20  C8x C    15.6497  -16.7518
            21  C8x C    15.2170  -15.4203
            22  O2a O    19.8100  -12.6700
            23  C1a C    20.5100  -13.8824
            24  O2a O    15.1534  -19.1046
            25  C1b C    16.4918  -19.3893
            26  C1b C    16.9270  -20.7295
            27  N1c N    18.3068  -21.0232
            28  C1b C    19.2701  -19.9536
            29  C1b C    18.7356  -22.3429
            30  C1a C    20.6195  -20.2406
            31  O2a O     8.4476  -11.2700
            32  C1a C     7.2521  -11.9604
            33  C1a C    17.8163  -23.3641
            34  X   Cl   14.0000  -21.5600
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    7  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   10  16 1
            19   11  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   11  21 1
            25   14  22 1
            26   22  23 1
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   28  30 1
            34    1  31 1
            35   31  32 1
            36   29  33 1


entry: C15329
name: --- - 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione
formula: C22H29FO4
kcf:
ATOM        27
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1y C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C2x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C2x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  X   F    31.2426  -17.0098
            25  O1a O    24.3453  -18.1167
            26  O1a O    30.3189  -18.1608
            27  C1a C    25.5211  -24.0094
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   20  24 1
            28    6  25 1 #Up
            29   14  26 1 #Down
            30    9  27 1 #Down


entry: C15330
name: --- - 3beta-Fluoro-5alpha-androstan-17beta-ol
formula: C19H31FO
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O1a O    29.4047  -15.6800
            21  X   F    21.1852  -21.8359
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 1 #Up


entry: C15331
formula: C23H36O3
name:
--- 
- 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate
- 4,5alpha-Dihydro-6beta-methyltestosterone propionate

kcf:
ATOM        26
            1   C1y C    27.6530  -20.3388
            2   C1y C    26.4695  -19.6800
            3   C1y C    28.8074  -19.6683
            4   C1x C    27.6588  -21.6914
            5   C1z C    25.3093  -20.3562
            6   C1x C    26.4638  -18.3333
            7   C1z C    28.8657  -18.3274
            8   C1x C    31.1685  -19.6683
            9   C1y C    26.4869  -22.3851
            10  C1y C    25.3268  -21.7088
            11  C1x C    24.1432  -19.6916
            12  C1a C    25.3034  -19.0153
            13  C1x C    27.6297  -17.6570
            14  C1y C    29.9733  -17.6337
            15  C1a C    28.8540  -16.9165
            16  C1x C    31.1511  -18.3157
            17  C1x C    24.1549  -22.3967
            18  C1x C    22.9715  -20.3679
            19  O7a O    29.9676  -16.2228
            20  C5x C    22.9774  -21.7205
            21  O5x O    21.7706  -22.4201
            22  C1a C    26.4919  -23.7996
            23  C7a C    31.1800  -15.5228
            24  C1b C    32.3769  -16.2143
            25  O7a O    31.1798  -14.1403
            26  C1a C    33.6026  -15.5067
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25    9  22 1 #Up
            26   19  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15332
name: --- - 3beta-Hydroxy-5alpha-androstane-7,17-dione
formula: C19H28O3
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C5x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C5x C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O5x O    28.2341  -21.9071
            21  O5x O    29.4047  -15.6800
            22  O1a O    21.1852  -21.8359
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    4  20 2
            24   14  21 2
            25   19  22 1 #Up


entry: C15333
name: --- - 3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate
formula: C23H32O4
kcf:
ATOM        27
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C5x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C2y C    28.9189  -18.1608
            15  C2x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C1y C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    24.3453  -18.1167
            23  O5a O    27.6886  -16.1857
            24  O7a O    21.0654  -22.7100
            25  C7a C    19.8470  -21.9986
            26  C1a C    18.6640  -22.6738
            27  O7a O    19.8536  -20.5802
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 2
            23   17  19 1
            24    7  21 1 #Up
            25    6  22 2
            26   18  23 2
            27   19  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2


entry: C15334
name: --- - 17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1z C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    22.8618  -23.0174
            23  C1a C    24.2618  -23.0174
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   17  22 1
            26   17  23 1


entry: C15335
name: --- - 3beta-Hydroxy-5-androsten-16-one - 5-Androsten-3beta-ol-16-one
formula: C19H28O2
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1x C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C5x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O5x O    31.7900  -17.0590
            21  O1a O    21.1852  -21.8359
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   16  20 2
            24   19  21 1 #Up


entry: C15336
name: --- - 3beta,4-Dimethyl-4-aza-5alpha-cholestane
formula: C28H51N
kcf:
ATOM        29
            1   C1y C    26.4375  -19.6613
            2   C1y C    25.2633  -20.3389
            3   C1z C    26.4375  -18.3060
            4   C1x C    28.7859  -19.6613
            5   C1y C    24.0949  -19.6613
            6   C1x C    25.2574  -21.6942
            7   C1y C    27.6234  -17.6283
            8   C1x C    25.2633  -17.6283
            9   C1a C    26.4316  -16.9507
            10  C1x C    28.7859  -18.3060
            11  C1z C    22.9090  -20.3389
            12  C1x C    24.0949  -18.3060
            13  C1x C    24.0949  -22.3718
            14  C1c C    27.6234  -16.2730
            15  C1y C    22.9090  -21.6942
            16  C1x C    21.7407  -19.6613
            17  C1a C    22.8973  -18.9836
            18  C1b C    28.8210  -15.5837
            19  C1a C    26.4199  -15.5779
            20  N1y N    21.7407  -22.3718
            21  C1x C    20.5666  -20.3389
            22  C1b C    30.0186  -16.2788
            23  C1y C    20.5666  -21.6942
            24  C1b C    31.2161  -15.5837
            25  C1c C    32.4195  -16.2788
            26  C1a C    33.6170  -15.5894
            27  C1a C    32.4137  -17.6634
            28  C1a C    19.3618  -22.3900
            29  C1a C    21.7417  -23.7997
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   24  25 1
            23   25  26 1
            24   25  27 1
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   21  23 1
            29    1   2 1
            30    1   3 1
            31   23  28 1 #Up
            32   20  29 1


entry: C15337
name: --- - 3beta-Hydroxycholest-4-ene - Allocholesterol
formula: C27H46O
kcf:
ATOM        28
            1   C1y C    26.4375  -19.6613
            2   C1y C    25.2633  -20.3389
            3   C1z C    26.4375  -18.3060
            4   C1x C    28.7859  -19.6613
            5   C1y C    24.0949  -19.6613
            6   C1x C    25.2574  -21.6942
            7   C1y C    27.6234  -17.6283
            8   C1x C    25.2633  -17.6283
            9   C1a C    26.4316  -16.9507
            10  C1x C    28.7859  -18.3060
            11  C1z C    22.9090  -20.3389
            12  C1x C    24.0949  -18.3060
            13  C1x C    24.0949  -22.3718
            14  C1c C    27.6234  -16.2730
            15  C2y C    22.9090  -21.6942
            16  C1x C    21.7407  -19.6613
            17  C1a C    22.8973  -18.9836
            18  C1b C    28.8210  -15.5837
            19  C1a C    26.4199  -15.5779
            20  C2x C    21.7407  -22.3718
            21  C1x C    20.5666  -20.3389
            22  C1b C    30.0186  -16.2788
            23  C1y C    20.5666  -21.6942
            24  C1b C    31.2161  -15.5837
            25  C1c C    32.4195  -16.2788
            26  C1a C    33.6170  -15.5894
            27  C1a C    32.4137  -17.6634
            28  O1a O    19.3618  -22.3900
BOND        31
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 2
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   24  25 1
            23   25  26 1
            24   25  27 1
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   21  23 1
            29    1   2 1
            30    1   3 1
            31   23  28 1 #Up


entry: C15338
name: --- - 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one
formula: C20H31FO3
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1z C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  X   F    25.8755  -20.4324
            21  O5x O    21.1852  -21.8359
            22  O1a O    24.6846  -17.0852
            23  O1a O    29.4047  -15.6800
            24  C1a C    30.7500  -16.7120
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25    6  22 1 #Up
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C15339
name: --- - 17alpha,2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one - 2alpha,17-Dimethyltestosterone
formula: C21H32O2
kcf:
ATOM        23
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1y C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    21.2026  -19.0845
            23  C1a C    30.7500  -16.7120
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   18  22 1 #Down
            26   14  23 1 #Down


entry: C15340
formula: C21H25F3O2
name:
--- 
- 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20- tetraen-17-ol
- 17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol

kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C8y C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C8y C    24.4728  -22.0126
            11  C8x C    23.3715  -20.1130
            12  C1x C    26.6754  -18.1667
            13  C1z C    28.9189  -18.1608
            14  C1x C    30.0261  -18.8077
            15  C8x C    23.3715  -22.6536
            16  C8x C    22.2876  -20.7423
            17  C2c C    28.9189  -16.9021
            18  C8y C    22.2876  -22.0126
            19  C2c C    30.0087  -16.2845
            20  C1a C    27.7943  -17.4018
            21  X   F    27.6886  -16.1857
            22  X   F    31.2426  -17.0098
            23  X   F    30.0200  -14.9100
            24  O1a O    30.3189  -18.1608
            25  O2a O    21.0654  -22.7100
            26  C1a C    19.8470  -21.9986
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1 #Down
            17   15  18 2
            18   17  19 2
            19    7  12 1
            20    9  10 1
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   17  21 1
            25   19  22 1
            26   19  23 1
            27   13  24 1 #Up
            28   18  25 1
            29   25  26 1


entry: C15341
name: --- - Fluorofelbamate
formula: C11H13FN2O4
kcf:
ATOM        18
            1   C1d C    19.4542  -16.8175
            2   C8y C    19.4658  -15.4232
            3   C1b C    18.2408  -17.5116
            4   C1b C    20.6675  -17.5176
            5   C8x C    18.2525  -14.7175
            6   C8x C    20.6792  -14.7232
            7   O7a O    17.0333  -16.8116
            8   O7a O    21.8808  -16.8233
            9   C8x C    18.2525  -13.3117
            10  C8x C    20.6850  -13.3174
            11  C7a C    15.8200  -17.5000
            12  C7a C    23.0943  -17.5233
            13  C8x C    19.4717  -12.6174
            14  N1a N    14.6124  -16.8059
            15  O7a O    15.8141  -18.9059
            16  N1a N    24.3018  -16.8292
            17  O7a O    23.0943  -18.9293
            18  X   F    19.4517  -18.2000
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   10  13 1
            18    1  18 1


entry: C15342
formula: C21H30O2
name:
--- 
- 17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one
- 9(11)-Dehydro-2alpha,17-dimethyltestosterone

kcf:
ATOM        23
            1   C1y C    27.6530  -20.3388
            2   C2y C    26.4695  -19.6800
            3   C1y C    28.8074  -19.6683
            4   C1x C    27.6588  -21.6914
            5   C1z C    25.3093  -20.3562
            6   C2x C    26.4638  -18.3333
            7   C1z C    28.8657  -18.3274
            8   C1x C    31.1685  -19.6683
            9   C1x C    26.4869  -22.3851
            10  C2y C    25.3268  -21.7088
            11  C1x C    24.1432  -19.6916
            12  C1a C    25.3034  -19.0153
            13  C1x C    27.6297  -17.6570
            14  C1z C    29.9733  -17.6337
            15  C1a C    28.8540  -16.9165
            16  C1x C    31.1511  -18.3157
            17  C2x C    24.1549  -22.3967
            18  C1y C    22.9715  -20.3679
            19  O1a O    29.9676  -16.2228
            20  C5x C    22.9774  -21.7205
            21  O5x O    21.7706  -22.4201
            22  C1a C    21.7499  -19.6660
            23  C1a C    31.3256  -17.2713
BOND        26
            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     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   18  22 1 #Down
            26   14  23 1 #Down


entry: C15343
name: --- - HR1917 - 4',4''-Di-2-imidazolin-2-yl-2-nitroterephthalanilide dihydrochloride
formula: C26H23N7O4. 2HCl
kcf:
ATOM        39
            1   C8x C    19.7400  -18.6200
            2   C8y C    19.7400  -20.0200
            3   C8x C    20.9524  -20.7200
            4   C8x C    22.1649  -20.0200
            5   C8y C    22.1649  -18.6200
            6   C8y C    20.9524  -17.9200
            7   N2b N    20.9524  -16.5202 #+
            8   O3a O    19.7232  -15.8103
            9   C5a C    23.3960  -17.9090
            10  C5a C    18.5276  -20.7200
            11  N1b N    24.6012  -18.6047
            12  O5a O    23.3957  -16.6601
            13  C8y C    25.7835  -17.9219
            14  C8x C    26.9775  -18.6112
            15  C8x C    28.1899  -17.9112
            16  C8y C    28.1899  -16.5112
            17  C8x C    26.9960  -15.8219
            18  C8x C    25.7835  -16.5219
            19  C2y C    29.4134  -15.8046
            20  N1x N    30.6868  -16.3715
            21  C1x C    31.6194  -15.3356
            22  C1x C    30.9224  -14.1286
            23  N2x N    29.5591  -14.4184
            24  N1b N    17.3321  -20.0296
            25  O5a O    18.5275  -22.1198
            26  C8y C    16.1447  -20.7151
            27  C8x C    14.9535  -20.0271
            28  C8x C    13.7409  -20.7270
            29  C8y C    13.7408  -22.1270
            30  C8x C    14.9320  -22.8149
            31  C8x C    16.1445  -22.1151
            32  C2y C    12.5158  -22.8342
            33  N1x N    11.2436  -22.2676
            34  C1x C    10.3116  -23.3025
            35  C1x C    11.0079  -24.5087
            36  N2x N    12.3702  -24.2192
            37  O0  O    22.1481  -15.8298 #-
            38  X   Cl   23.1000  -22.9600
            39  X   Cl   23.1000  -22.9600
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     5   9 1
            10    2  10 1
            11    9  11 1
            12    9  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   19  23 2
            26   10  24 1
            27   10  25 2
            28   24  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  36 2
            41    7  37 1


entry: C15344
name: --- - N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine - NSC4928
formula: C9H13N5
kcf:
ATOM        14
            1   C8x C    21.2100  -16.4500
            2   N5x N    21.2100  -15.0500
            3   C8y C    22.4000  -14.3500
            4   C8y C    23.6600  -15.0500
            5   C8y C    23.6600  -16.4500
            6   N5x N    22.4000  -17.1500
            7   C8x C    24.9900  -14.6300
            8   N5x N    25.7600  -15.7500
            9   N4x N    24.9900  -16.8700
            10  N1b N    22.4000  -12.9500
            11  C1b C    23.5900  -12.2500
            12  C1b C    24.7800  -12.9500
            13  C1b C    25.9700  -12.2500
            14  C1a C    27.1600  -12.9500
BOND        15
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1


entry: C15345
formula: C24H38O3
name:
--- 
- 3beta-[(Tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17beta-ol
- Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether

kcf:
ATOM        27
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O1a O    29.4047  -15.6800
            21  O2a O    21.1852  -21.8359
            22  C1y C    19.9966  -21.1417
            23  C1x C    20.0036  -19.7401
            24  C1x C    18.7947  -19.0340
            25  C1x C    17.5788  -19.7280
            26  C1x C    17.5718  -21.1296
            27  O2x O    18.7807  -21.8356
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  27 1


entry: C15346
name: --- - 5alpha-Androstane-3beta,17beta-diol diacetate - 3beta,17beta-Diacetoxy-5alpha-androstane
formula: C23H36O4
kcf:
ATOM        27
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O7a O    21.1852  -21.8359
            21  O7a O    29.4047  -15.6800
            22  C7a C    19.9966  -21.1417
            23  C1a C    18.7991  -21.8252
            24  O7a O    20.0035  -19.7401
            25  C7a C    30.6171  -14.9881
            26  C1a C    31.8022  -15.6804
            27  O7a O    30.6244  -13.5804
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   22  24 2
            28   21  25 1
            29   25  26 1
            30   25  27 2


entry: C15347
name: --- - 6-(Isopropylthio)purine
formula: C8H10N4S
kcf:
ATOM        13
            1   N5x N    24.7709  -20.3643
            2   C8x C    24.7709  -21.6874
            3   N5x N    25.9168  -22.3491
            4   C8y C    27.0628  -21.6874
            5   C8y C    27.0628  -20.3643
            6   C8y C    25.9168  -19.7026
            7   N5x N    29.3546  -21.6874
            8   C8x C    29.3546  -20.3643
            9   N4x N    28.2087  -19.7026
            10  S2a S    25.9168  -18.3796
            11  C1c C    24.7550  -17.7086
            12  C1a C    23.6171  -18.3656
            13  C1a C    24.7547  -16.2881
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1


entry: C15348
name: --- - 6-(Allylthio)purine
formula: C8H8N4S
kcf:
ATOM        13
            1   N5x N    24.7712  -20.3646
            2   C8x C    24.7712  -21.6877
            3   N5x N    25.9171  -22.3494
            4   C8y C    27.0632  -21.6877
            5   C8y C    27.0632  -20.3646
            6   C8y C    25.9171  -19.7029
            7   N5x N    29.3550  -21.6877
            8   C8x C    29.3550  -20.3646
            9   N4x N    28.2091  -19.7029
            10  S2a S    25.9175  -18.2701
            11  C1b C    24.6921  -17.5621
            12  C2b C    23.4896  -18.2561
            13  C2a C    22.3062  -17.5724
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2


entry: C15349
formula: C20H32O3
name:
--- 
- 11beta,17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one
- 4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone

kcf:
ATOM        23
            1   C1y C    27.6530  -20.3388
            2   C1y C    26.4695  -19.6800
            3   C1y C    28.8074  -19.6683
            4   C1x C    27.6588  -21.6914
            5   C1z C    25.3093  -20.3562
            6   C1y C    26.4638  -18.3333
            7   C1z C    28.8657  -18.3274
            8   C1x C    31.1685  -19.6683
            9   C1x C    26.4869  -22.3851
            10  C1y C    25.3268  -21.7088
            11  C1x C    24.1432  -19.6916
            12  C1a C    25.3034  -19.0153
            13  C1x C    27.6297  -17.6570
            14  C1z C    29.9733  -17.6337
            15  C1a C    28.8540  -16.9165
            16  C1x C    31.1511  -18.3157
            17  C1x C    24.1549  -22.3967
            18  C1x C    22.9715  -20.3679
            19  O1a O    29.9676  -16.2228
            20  C5x C    22.9774  -21.7205
            21  O5x O    21.7706  -22.4201
            22  O1a O    25.2492  -17.6372
            23  C1a C    31.3256  -17.2713
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25    6  22 1 #Up
            26   14  23 1 #Down


entry: C15350
name: --- - Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate
formula: C24H32O4
kcf:
ATOM        28
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1x C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1y C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O7a O    21.1084  -22.1040
            20  O7a O    31.8113  -17.3756
            21  C7a C    19.9189  -21.4352
            22  C1b C    18.7443  -22.1315
            23  O7a O    19.9724  -20.0208
            24  C7a C    32.9843  -18.0738
            25  C1b C    34.2008  -17.3929
            26  O7a O    32.9658  -19.4600
            27  C1a C    17.5311  -21.4494
            28  C1a C    35.4103  -18.1130
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23   10  20 1 #Down
            24   19  21 1
            25   21  22 1
            26   21  23 2
            27   20  24 1
            28   24  25 1
            29   24  26 2
            30   22  27 1
            31   25  28 1


entry: C15351
name: --- - 7alpha-Hydroxytestololactone - 7alpha-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione
formula: C19H26O4
kcf:
ATOM        23
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1y C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  O7x O    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C7x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  C1x C    29.4321  -19.8026
            21  O5x O    21.1852  -21.8359
            22  O7x O    31.7900  -17.0590
            23  O1a O    28.2341  -21.9071
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 2
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    3  20 1
            23    8  20 1
            24   19  21 2
            25   16  22 2
            26    4  23 1 #Down


entry: C15352
name: --- - 6-(Dibromomethylene)-17beta-hydroxyandrost-4-en-3-one - 6-(Dibromomethylene)testosterone
formula: C20H26Br2O2
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2y C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  C2c C    25.8721  -23.1697
            22  O1a O    29.4047  -15.6800
            23  X   Br   24.6730  -23.8442
            24  X   Br   27.0971  -23.8958
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    9  21 2
            25   14  22 1 #Up
            26   21  23 1
            27   21  24 1


entry: C15353
formula: C20H28O2
name:
--- 
- 17alpha-Methyl-17beta-hydroxyandrosta-4,6-dien-3-one
- 17alpha-Methyl-6,7-dehydrotestosterone

kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C2x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    30.7500  -16.7121
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   14  22 1 #Down


entry: C15354
name: --- - 17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione
formula: C20H30O3
kcf:
ATOM        23
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C5x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O5x O    24.6846  -17.0852
            22  O1a O    29.4047  -15.6800
            23  C1a C    30.7500  -16.7120
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 2
            25   14  22 1 #Up
            26   14  23 1 #Down


entry: C15355
name: --- - 11alpha-Hydroxy-5beta-pregnane-3,20-dione
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  O1a O    24.3453  -18.1167
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27    6  24 1 #Down


entry: C15356
name: --- - 17beta-Amino-5alpha-androstan-11beta-ol
formula: C19H33NO
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1x C    22.4203  -21.1309
            20  O1a O    24.6846  -17.0852
            21  N1a N    29.4047  -15.6800
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    6  20 1 #Up
            24   14  21 1 #Up


entry: C15357
name: --- - Cholesta-3,5-dien-7-one
formula: C27H42O
kcf:
ATOM        28
            1   C1y C    28.2029  -20.8974
            2   C1y C    27.0034  -21.5960
            3   C1z C    28.2086  -19.5116
            4   C1x C    30.6132  -20.9032
            5   C1y C    25.8098  -20.9091
            6   C5x C    26.9858  -23.0167
            7   C1y C    29.4139  -18.8130
            8   C1x C    26.9977  -18.8189
            9   C1a C    28.2029  -18.1492
            10  C1x C    30.6132  -19.5233
            11  C1z C    24.6162  -21.6077
            12  C1x C    25.7982  -19.5233
            13  C2x C    25.8157  -23.6572
            14  C1c C    29.4081  -17.4506
            15  C2y C    24.6162  -22.9759
            16  C1x C    23.4227  -20.9264
            17  C1a C    24.6046  -20.2453
            18  C1b C    30.5784  -16.7752
            19  C1a C    28.2261  -16.7811
            20  C2x C    23.4227  -23.6629
            21  C1x C    22.2583  -21.6077
            22  C1b C    31.7543  -17.4389
            23  C2x C    22.2583  -22.9759
            24  C1b C    32.9246  -16.7636
            25  C1c C    34.1008  -17.4332
            26  C1a C    35.2711  -16.7519
            27  C1a C    34.1066  -18.7897
            28  O5x O    28.2516  -23.7155
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    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 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    7  10 1
            28    8  12 1
            29   13  15 2
            30   21  23 1
            31    6  28 2


entry: C15358
formula: C20H29ClO2
name:
--- 
- 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one
- 4-Chloro-17alpha-methyltestosterone

kcf:
ATOM        23
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2y C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  X   Cl   23.5577  -23.1696
            22  O1a O    29.4047  -15.6800
            23  C1a C    30.7500  -16.7120
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   17  21 1
            25   14  22 1 #Up
            26   14  23 1 #Down


entry: C15359
name: --- - 6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate
formula: C23H30Br2O3
kcf:
ATOM        28
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2y C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  C2c C    25.8721  -23.1697
            22  X   Br   24.6730  -23.8442
            23  X   Br   27.0971  -23.8959
            24  O7a O    29.4047  -15.6800
            25  C7a C    30.6171  -14.9881
            26  C1b C    31.8022  -15.6804
            27  O7a O    30.6244  -13.5804
            28  C1a C    33.0015  -14.9960
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    9  21 2
            25   21  22 1
            26   21  23 1
            27   14  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1


entry: C15360
formula: C16H19NO3. HCl
name:
--- 
- Evadol hydrochloride
- 2-Amino-1,2-bis(p-methoxyphenyl)ethanol hydrochloride
- beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride

kcf:
ATOM        21
            1   C8x C    20.5100  -20.9300
            2   C8y C    19.3200  -21.6300
            3   C8x C    19.3200  -23.0300
            4   C8x C    20.5100  -23.7300
            5   C8y C    21.7700  -23.0300
            6   C8x C    21.7700  -21.6300
            7   C1c C    22.9600  -23.7300
            8   O2a O    18.0600  -21.0000
            9   C1c C    22.9600  -25.1300
            10  C8y C    24.1500  -25.7600
            11  C8x C    24.1500  -27.1600
            12  C8x C    25.4100  -27.9300
            13  C8y C    26.6000  -27.1600
            14  C8x C    26.6000  -25.8300
            15  C8x C    25.3400  -25.0600
            16  O2a O    27.7900  -27.8600
            17  O1a O    21.7000  -25.8300
            18  N1a N    24.1500  -23.0300
            19  C1a C    16.8917  -21.7714
            20  C1a C    29.0081  -27.1699
            21  X   Cl   17.9200  -26.1800
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     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18    9  17 1
            19    7  18 1
            20    8  19 1
            21   16  20 1


entry: C15361
name: --- - Descinolone - 9-Fluoro-11beta,16alpha,17-trihydroxypregna-1,4-diene-3,20-dione
formula: C21H27FO5
kcf:
ATOM        27
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C2x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1y C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C2x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O1a O    24.3453  -18.1167
            26  O1a O    31.4452  -18.8175
            27  O1a O    30.1313  -17.4608
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up
            29   15  26 1 #Down
            30   14  27 1 #Down


entry: C15362
name: --- - 4-Nitroestrone - 3-Hydroxy-4-nitroestra-1,3,5(10)-trien-17-one
formula: C18H21NO4
kcf:
ATOM        23
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C5x C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.8354  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8y C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O5x O    29.3656  -15.9605
            20  O1a O    21.1084  -22.1039
            21  N2b N    23.5602  -23.4494 #+
            22  O0  O    24.8044  -24.1465 #-
            23  O3a O    22.3789  -24.1524
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   18  20 1
            24   16  21 1
            25   21  22 1
            26   21  23 2


entry: C15363
name: --- - 6beta,11alpha-Dihydroxyprogesterone - 6beta,11alpha-Dihydroxypregn-4-ene-3,20-dione
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1y C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  O1a O    25.5211  -24.0094
            25  O1a O    24.3453  -18.1167
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27    9  24 1 #Up
            28    6  25 1 #Down


entry: C15364
name: --- - 15alpha-Hydroxyprogesterone - 15alpha-Hydroxypregn-4-ene-3,20-dione
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1y C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  O1a O    31.0117  -21.0881
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27    8  24 1 #Down


entry: C15365
name: --- - 4-Pregnene-16alpha,21-diol-3,20-dione - 16alpha,21-Dihydroxypregn-4-ene-3,20-dione
formula: C21H30O4
kcf:
ATOM        25
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1y C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  O1a O    31.2352  -18.1175
            25  O1a O    31.2426  -17.0098
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   15  24 1 #Down
            28   20  25 1


entry: C15366
name: --- - Estrone 16-oxime - 3-Hydroxyestra-1,3,5(10)-triene-16,17-dione 16-oxime
formula: C18H21NO3
kcf:
ATOM        22
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C5x C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C2y C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O5x O    29.3656  -15.9605
            20  N2b N    31.8113  -17.3756
            21  O1a O    21.1084  -22.1040
            22  O1b O    32.9843  -18.0738
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   10  20 2
            24   18  21 1
            25   20  22 1


entry: C15367
name: --- - 3beta-Methoxyandrost-5-en-16beta-ol
formula: C20H32O2
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1x C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1y C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O1a O    31.7900  -17.0590
            21  O2a O    21.1852  -21.8359
            22  C1a C    19.9966  -21.1417
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   16  20 1 #Up
            24   19  21 1 #Up
            25   21  22 1


entry: C15368
formula: C21H34O4
name:
--- 
- 5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one
- Pregnanetriolone
- (3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-one

kcf:
ATOM        25
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C5x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C1c C    28.9189  -16.9021
            19  C1y C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    24.3453  -18.1167
            23  O1a O    21.0654  -22.7100
            24  O1a O    30.2712  -17.7984
            25  O1a O    27.6886  -16.1857
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25    6  22 2
            26   19  23 1 #Down
            27   14  24 1 #Down
            28   18  25 1 #Up


entry: C15369
formula: C22H31FO3
name:
--- 
- 9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-3,20-dione
- 9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone

kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1y C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O1a O    24.3453  -18.1167
            26  C1a C    21.0439  -20.0264
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up
            29   17  26 1 #Down


entry: C15370
formula: C26H31NO
name:
--- 
- Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol
- 16,17-(3',2'-Quinolino)androst-5-en-3beta-ol

kcf:
ATOM        28
            1   C1y C    27.0200  -19.8100
            2   C1y C    25.9000  -19.1100
            3   C1y C    28.2100  -19.1100
            4   C1x C    27.0200  -21.2100
            5   C1z C    24.7100  -19.8100
            6   C1x C    25.9000  -17.7800
            7   C1z C    28.2100  -17.7800
            8   C1x C    30.5900  -19.1100
            9   C2x C    25.9000  -21.7700
            10  C2y C    24.7100  -21.1400
            11  C1x C    23.5900  -19.1100
            12  C1a C    24.7100  -18.2000
            13  C1x C    27.0200  -17.0800
            14  C8y C    29.4000  -17.0800
            15  C1a C    28.2100  -16.1700
            16  C8y C    30.5900  -17.7800
            17  C1x C    23.5900  -21.7700
            18  C1x C    22.4000  -19.8100
            19  C1y C    22.4000  -21.1400
            20  O1a O    21.2100  -21.8400
            21  C8x C    31.8781  -17.0899
            22  C8y C    31.8195  -15.6899
            23  C8y C    30.6295  -14.9899
            24  N5x N    29.4114  -15.6800
            25  C8x C    33.0375  -14.9998
            26  C8x C    33.0489  -13.5998
            27  C8x C    31.8589  -12.8998
            28  C8x C    30.6408  -13.5900
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   16  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   14  24 2
            29   22  25 1
            30   25  26 2
            31   26  27 1
            32   27  28 2
            33   23  28 1


entry: C15371
name: --- - 9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione
formula: C20H27BrO3
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1z C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C5x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  X   Br   25.8755  -20.4324
            21  O5x O    21.1852  -21.8359
            22  O5x O    24.6846  -17.0852
            23  O1a O    29.4047  -15.6800
            24  C1a C    30.7500  -16.7121
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25    6  22 2
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C15372
formula: C23H32O5
name:
--- 
- 11alpha,17beta-dihydroxyandrost-4-en-3-one diacetate
- 11alpha-Hydroxytestosterone diacetate

kcf:
ATOM        28
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O7a O    24.6846  -17.0852
            22  O7a O    29.4047  -15.6800
            23  C7a C    30.6171  -14.9881
            24  C1a C    31.8022  -15.6804
            25  O7a O    30.6244  -13.5804
            26  C7a C    24.6846  -15.6852
            27  C1a C    25.9183  -14.9728
            28  O7a O    23.4891  -14.9949
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Down
            25   14  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2
            29   21  26 1
            30   26  27 1
            31   26  28 2


entry: C15373
name: --- - 5alpha-Androstan-17beta-ol propionate
formula: C22H36O2
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1x C    22.4203  -21.1309
            20  O7a O    29.4047  -15.6800
            21  C7a C    30.6171  -14.9881
            22  C1b C    31.8022  -15.6804
            23  O7a O    30.6244  -13.5804
            24  C1a C    33.0015  -14.9960
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1


entry: C15374
formula: C23H34O3
name:
--- 
- 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate
- 7alpha-Methyltestosterone propionate

kcf:
ATOM        26
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1y C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  C1a C    28.2341  -21.9071
            22  O7a O    29.4047  -15.6800
            23  C7a C    30.6171  -14.9881
            24  C1b C    31.8022  -15.6804
            25  O7a O    30.6244  -13.5804
            26  C1a C    33.0015  -14.9960
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    4  21 1 #Down
            25   14  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15375
name: --- - Apocholic acid - 3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid
formula: C24H38O4
kcf:
ATOM        28
            1   C2y C    27.0975  -20.3438
            2   C2y C    25.9100  -21.0356
            3   C1z C    27.1032  -18.9720
            4   C1x C    29.4836  -20.3495
            5   C1y C    24.7285  -20.3554
            6   C1x C    25.8919  -22.4419
            7   C1y C    28.2964  -18.2803
            8   C1y C    25.9044  -18.2861
            9   C1a C    27.0975  -17.6233
            10  C1x C    29.4836  -18.9835
            11  C1z C    23.5468  -21.0471
            12  C1x C    24.7160  -18.9835
            13  C1x C    24.7343  -23.0760
            14  C1c C    28.2907  -16.9315
            15  C1y C    23.5468  -22.4016
            16  C1x C    22.3652  -20.3726
            17  C1a C    23.5353  -19.6982
            18  C1b C    29.4492  -16.2631
            19  C1a C    27.3970  -15.5084
            20  C1x C    22.3652  -23.0817
            21  C1x C    21.2124  -21.0471
            22  C1b C    30.6134  -16.9200
            23  C1y C    21.2124  -22.4016
            24  C6a C    31.7720  -16.2515
            25  O6a O    32.9364  -16.9144
            26  O1a O    20.0282  -23.0780
            27  O1a O    25.8767  -16.8709
            28  O6a O    31.7669  -14.8197
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     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   24  25 1
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   21  23 1
            29   23  26 1 #Down
            30    8  27 1 #Down
            31   24  28 2


entry: C15376
name: --- - 17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol
formula: C20H34O2
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O1a O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    30.7500  -16.7120
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Down
            24   14  21 1 #Up
            25   14  22 1 #Down


entry: C15377
name: --- - 17beta-Hydroxy-5alpha-androst-1-en-3-one
formula: C19H28O2
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C2x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C2x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up


entry: C15378
name: --- - B-Norcholesterol - 3beta-Hydroxy-B-norcholest-5-ene
formula: C26H44O
kcf:
ATOM        27
            1   C1y C    26.4210  -20.0488
            2   C1y C    25.2503  -20.7244
            3   C1z C    26.4210  -18.6975
            4   C1x C    28.7623  -20.0488
            5   C1y C    24.0854  -20.0488
            6   C2x C    25.2444  -22.0757
            7   C1y C    27.6034  -18.0220
            8   C1x C    25.2503  -18.0220
            9   C1a C    26.4151  -17.3463
            10  C1x C    28.7623  -18.6975
            11  C1z C    22.9031  -20.7244
            12  C1x C    24.0854  -18.6975
            13  C1c C    27.6034  -16.6707
            14  C2y C    22.9031  -22.0757
            15  C1x C    21.7383  -20.0488
            16  C1a C    22.8914  -19.3732
            17  C1b C    28.7973  -15.9834
            18  C1a C    26.4034  -15.9777
            19  C1x C    21.7383  -22.7513
            20  C1x C    20.5676  -20.7244
            21  C1b C    29.9913  -16.6764
            22  C1y C    20.5676  -22.0757
            23  C1b C    31.1853  -15.9834
            24  O1a O    19.3853  -22.7513
            25  C1c C    32.3851  -16.6764
            26  C1a C    33.5791  -15.9892
            27  C1a C    32.3793  -18.2663
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   19  22 1
            22   21  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27    7  10 1
            28    8  12 1
            29   20  22 1
            30   14   6 2


entry: C15379
name: --- - 3beta-Hydroxylanostane-7,11-dione acetate
formula: C32H52O4
kcf:
ATOM        36
            1   C1y C    24.0749  -20.0897
            2   C1z C    22.8795  -20.7662
            3   C1y C    25.2643  -20.7778
            4   C5x C    24.0865  -18.7078
            5   C1y C    22.8736  -22.1423
            6   C1x C    21.6898  -20.0840
            7   C1z C    26.4540  -20.1014
            8   C5x C    25.2643  -22.1540
            9   C1x C    25.2877  -18.0255
            10  C1z C    21.6898  -22.8421
            11  C1x C    24.0632  -22.8480
            12  C1x C    20.4944  -20.7662
            13  C1z C    26.4714  -18.7312
            14  C1x C    28.8388  -20.0607
            15  C1a C    26.4423  -21.5009
            16  C1y C    20.4944  -22.1423
            17  C1a C    21.1244  -24.2358
            18  C1a C    22.3664  -24.2358
            19  C1y C    27.6785  -18.0488
            20  C1a C    26.4657  -17.3491
            21  C1x C    28.8564  -18.7603
            22  C1c C    27.6727  -16.6669
            23  C1b C    28.8564  -15.9846
            24  C1a C    26.4657  -15.9905
            25  C1b C    30.0518  -16.6610
            26  C1b C    31.2355  -15.9788
            27  C1c C    32.4250  -16.6553
            28  C1a C    32.4250  -18.0255
            29  C1a C    33.6263  -15.9672
            30  C1a C    22.8795  -19.3662
            31  O5x O    26.4662  -22.8473
            32  O5x O    22.8669  -17.9912
            33  O7a O    19.3012  -22.8262
            34  C7a C    18.1024  -22.1290
            35  C1a C    16.9124  -22.8110
            36  O7a O    18.1068  -20.7202
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   10  16 1
            16   10  17 1
            17   10  18 1
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    8  11 1
            30    9  13 1
            31   12  16 1
            32   19  21 1
            33    2  30 1 #Up
            34    8  31 2
            35    4  32 2
            36   16  33 1 #Up
            37   33  34 1
            38   34  35 1
            39   34  36 2


entry: C15380
name: --- - 9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione
formula: C21H29FO4
kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1y C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  O1a O    24.3453  -18.1167
            26  O1a O    31.2352  -18.1175
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    6  25 1 #Up
            29   15  26 1 #Down


entry: C15381
formula: C21H28F2O3
name:
--- 
- 6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione
- 6alpha,9-Difluoro-11beta-hydroxyprogesterone

kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1z C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1y C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  X   F    25.5683  -21.3483
            22  C1a C    27.7943  -17.4018
            23  O5x O    21.0654  -22.7100
            24  O5a O    27.6886  -16.1857
            25  X   F    25.5211  -24.0094
            26  O1a O    24.3453  -18.1167
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    2  21 1 #Down
            25    7  22 1 #Up
            26   19  23 2
            27   18  24 2
            28    9  25 1 #Down
            29    6  26 1 #Up


entry: C15382
name: --- - Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate
formula: C24H30O6
kcf:
ATOM        30
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1y C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O7a O    21.1084  -22.1040
            20  O7a O    25.8755  -23.4498
            21  O7a O    29.4356  -15.9605
            22  C7a C    19.9189  -21.4352
            23  C1a C    18.7443  -22.1315
            24  O7a O    19.9724  -20.0208
            25  C7a C    24.6784  -24.1338
            26  C1a C    23.4997  -23.4463
            27  O7a O    24.7417  -25.5495
            28  C7a C    30.6828  -15.2607
            29  C1a C    31.8692  -15.9655
            30  O7a O    30.6302  -13.8606
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23   13  20 1 #Down
            24    8  21 1 #Up
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   20  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 1
            32   28  29 1
            33   28  30 2


entry: C15383
name: --- - (5-Phenyl-1,2,4-triazol-3-yl)urea - 3-Phenyl-5-ureido-1,2,4-triazole
formula: C9H9N5O
kcf:
ATOM        15
            1   N5x N    16.4500  -17.3600
            2   C8y C    17.8500  -17.3600
            3   N5x N    18.2826  -16.0285
            4   N4x N    17.1500  -15.2056
            5   C8y C    16.0174  -16.0285
            6   C8y C    18.6729  -18.4926
            7   C8x C    18.1111  -19.7547
            8   C8x C    18.9341  -20.8873
            9   C8x C    20.3265  -20.7408
            10  C8x C    20.8882  -19.4787
            11  C8x C    20.0652  -18.3461
            12  N1b N    14.6978  -15.5997
            13  C5a C    13.6535  -16.5399
            14  N1a N    12.3131  -16.1045
            15  O5a O    13.9404  -17.8896
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2


entry: C15384
name: --- - 12alpha-Hydroxy-5beta-pregnane-3,20-dione
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1y C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.2021
            19  C5x C    22.2876  -22.0126
            20  C1a C    30.0087  -15.5845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -15.4857
            24  O1a O    26.6683  -16.8000
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   13  24 1 #Down


entry: C15385
name: --- - D-Homo-A-nor-17a-oxaandrost-3(5)-ene-2,17-dione - A-Nortestololactone
formula: C18H24O3
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  O7x O    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C7x C    30.5637  -17.7605
            17  C5x C    22.4203  -19.7950
            18  C2x C    22.4203  -21.1309
            19  C1x C    29.4321  -19.8026
            20  O5x O    21.2026  -19.0845
            21  O7x O    31.7900  -17.0590
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   11  17 1
            16    7  13 1
            17    9  10 1
            18   14  16 1
            19   17  18 1
            20    3  19 1
            21    8  19 1
            22   18  10 2
            23   17  20 2
            24   16  21 2


entry: C15386
name: --- - D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione
formula: C19H24O3
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C2x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  O7x O    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C7x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  C1x C    29.4321  -19.8026
            21  O5x O    21.1852  -21.8359
            22  O7x O    31.7900  -17.0590
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 2
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 2
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    3  20 1
            23    8  20 1
            24   19  21 2
            25   16  22 2


entry: C15387
name: --- - 1-Dehydro-9-fluoro-11-oxotestololactone
formula: C19H21FO4
kcf:
ATOM        24
            1   C1z C    25.8606  -19.3405
            2   C1z C    24.6349  -20.0466
            3   C1y C    27.0627  -20.0466
            4   C5x C    25.8606  -17.9399
            5   C2y C    24.6349  -21.4647
            6   C2x C    23.4211  -19.3405
            7   C1a C    24.6349  -18.7277
            8   C1y C    28.2707  -19.3637
            9   C1x C    27.0627  -21.4647
            10  C1x C    27.0627  -17.2746
            11  C1x C    25.8606  -22.1650
            12  C2x C    23.4211  -22.1650
            13  C2x C    22.2131  -20.0466
            14  C1z C    28.2707  -17.9924
            15  C1x C    29.4847  -20.0700
            16  C5x C    22.2131  -21.4647
            17  O7x O    29.4730  -17.2921
            18  C1a C    28.2707  -16.5510
            19  C1x C    30.6927  -19.3930
            20  O5x O    21.0226  -22.1709
            21  C7x C    30.6927  -17.9924
            22  O7x O    31.9006  -17.2921
            23  X   F    25.8430  -20.8111
            24  O5x O    24.6231  -17.2105
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   21  22 2
            22    9  11 1
            23   10  14 1
            24   13  16 1
            25   19  21 1
            26    1  23 1 #Down
            27    4  24 2


entry: C15388
formula: C21H28O2
name:
--- 
- 3-Methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol
- 17-Vinylestradiol 3-methyl ether

kcf:
ATOM        23
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C8y C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C8y C    24.4728  -22.0126
            11  C8x C    23.3715  -20.1130
            12  C1x C    26.6754  -18.1667
            13  C1z C    28.9189  -18.1608
            14  C1x C    30.0261  -18.8077
            15  C8x C    23.3715  -22.6536
            16  C8x C    22.2876  -20.7423
            17  C2b C    28.9189  -16.9021
            18  C8y C    22.2876  -22.0126
            19  C2a C    30.0087  -16.2845
            20  C1a C    27.7943  -17.4018
            21  O1a O    30.2712  -17.7984
            22  O2a O    21.0654  -22.7100
            23  C1a C    19.8470  -21.9986
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1 #Down
            17   15  18 2
            18   17  19 2
            19    7  12 1
            20    9  10 1
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   13  21 1 #Up
            25   18  22 1
            26   22  23 1


entry: C15389
name: --- - 4,4'-Stilbenedicarboxamidine dihydrochloride - Stilbamidine dihydrochloride
formula: C16H16N4. 2HCl
kcf:
ATOM        22
            1   C8y C    18.5090  -18.2451
            2   C8x C    18.5090  -19.6479
            3   C8x C    19.7276  -20.3528
            4   C8y C    20.9389  -19.6479
            5   C8x C    20.9389  -18.2451
            6   C8x C    19.7276  -17.5475
            7   C2b C    22.1553  -20.3518
            8   C2b C    23.3703  -19.6460
            9   C8y C    24.5865  -20.3501
            10  C8x C    24.5855  -21.7478
            11  C8x C    25.8016  -22.4448
            12  C8y C    27.0098  -21.7459
            13  C8x C    27.0088  -20.3434
            14  C8x C    25.7996  -19.6394
            15  C2c C    17.2986  -17.5434
            16  C2c C    28.2183  -22.4425
            17  N1a N    29.4170  -21.7490
            18  N2a N    28.2194  -23.8430
            19  N1a N    16.1095  -18.2271
            20  N2a N    17.3009  -16.1297
            21  X   Cl   21.4200  -23.3100
            22  X   Cl   21.4200  -23.3100
BOND        21
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 2
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    4   7 1
            12    1   2 1
            13    7   8 2
            14    2   3 2
            15    8   9 1
            16    1  15 1
            17   12  16 1
            18   16  17 1
            19   16  18 2
            20   15  19 1
            21   15  20 2


entry: C15390
name: --- - 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione
formula: C19H26O3S2
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1z C    24.7218  -21.1309
            11  C1y C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  O7x O    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C7x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  C1x C    29.4321  -19.8026
            21  O5x O    21.1852  -21.8359
            22  O7x O    31.7900  -17.0590
            23  S3x S    23.5801  -20.5391
            24  S3x S    24.7218  -22.4609
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1 #Up
            14    8  16 1
            15   10  17 1
            16   11  18 1
            17   17  19 1
            18    7  13 1
            19    9  10 1
            20   14  16 1
            21   18  19 1
            22    3  20 1
            23    8  20 1
            24   19  21 2
            25   16  22 2
            26   11  23 1 #Down
            27   10  24 1 #Down
            28   23  24 1


entry: C15391
name: --- - 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one
formula: C21H34O3
kcf:
ATOM        24
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1y C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.2021
            19  C1y C    22.2876  -22.0126
            20  C1a C    30.0087  -15.5845
            21  C1a C    27.7943  -17.4018
            22  O5a O    27.6886  -15.4857
            23  O1a O    21.0654  -22.7100
            24  O1a O    26.6683  -16.8000
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   18  22 2
            26   19  23 1 #Down
            27   13  24 1 #Down


entry: C15392
formula: C14H11Cl3
name:
--- 
- 1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene
- 1,1-Dichloro-2-(p-chlorophenyl)-2-phenylethane

kcf:
ATOM        17
            1   C8x C    15.3300  -18.1300
            2   C8y C    15.3300  -19.5300
            3   C8x C    16.5424  -20.2300
            4   C8x C    17.7549  -19.5300
            5   C8y C    17.7549  -18.1300
            6   C8x C    16.5424  -17.4300
            7   C1c C    18.9860  -17.4190
            8   X   Cl   14.1176  -20.2300
            9   C8y C    20.1912  -18.1147
            10  C1c C    18.9857  -16.0301
            11  X   Cl   17.7614  -15.3235
            12  X   Cl   20.1862  -15.3366
            13  C8x C    20.1916  -19.5296
            14  C8x C    21.4043  -20.2293
            15  C8x C    22.6165  -19.5289
            16  C8x C    22.6160  -18.1139
            17  C8x C    21.4034  -17.4143
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     2   8 1
            9     7   9 1
            10    7  10 1
            11   10  11 1
            12   10  12 1
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    9  17 1


entry: C15393
name: --- - 2-Chlorobenzhydrol
formula: C13H11ClO
kcf:
ATOM        15
            1   C8x C    16.2400  -20.0900
            2   C8x C    16.2400  -21.4900
            3   C8x C    17.4524  -22.1900
            4   C8y C    18.6649  -21.4900
            5   C8y C    18.6649  -20.0900
            6   C8x C    17.4524  -19.3900
            7   C1c C    19.8960  -19.3790
            8   C8y C    21.1012  -20.0747
            9   O1a O    19.8957  -17.9901
            10  C8x C    21.1016  -21.4896
            11  C8x C    22.3142  -22.1893
            12  C8x C    23.5265  -21.4889
            13  C8x C    23.5260  -20.0739
            14  C8x C    22.3134  -19.3743
            15  X   Cl   19.8960  -22.2010
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    4  15 1


entry: C15394
formula: C15H8F3NO3
name:
--- 
- 2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide
- 6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin

kcf:
ATOM        22
            1   C8x C    10.9200  -22.2600
            2   C8x C    10.9200  -23.6600
            3   C8x C    12.1100  -24.3600
            4   C8y C    13.3000  -23.6600
            5   C8y C    13.3000  -22.2600
            6   C8x C    12.1100  -21.5600
            7   C8y C    14.4900  -24.3600
            8   O7x O    15.7500  -23.6600
            9   C8y C    15.7500  -22.2600
            10  C8y C    14.4900  -21.5600
            11  C8x C    16.9400  -21.5600
            12  C8x C    16.9400  -20.1600
            13  C8y C    15.7500  -19.4600
            14  C8x C    14.4900  -20.1600
            15  O7x O    14.4900  -25.7600
            16  N1b N    15.7500  -18.0600
            17  C5a C    16.9400  -17.3600
            18  C1d C    18.2000  -18.0600
            19  O5a O    16.9400  -15.9600
            20  X   F    19.3900  -17.3600
            21  X   F    18.2000  -19.4600
            22  X   F    19.3900  -18.7600
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   18  21 1
            24   18  22 1


entry: C15395
name: --- - 17beta-Hydroxy-4-methylestr-4-en-3-one - 4-Methyl-19-nortestosterone
formula: C19H28O2
kcf:
ATOM        21
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C1y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C2y C    24.7092  -21.3980
            15  C1x C    23.5421  -19.3660
            16  C2y C    23.5421  -22.0715
            17  C1x C    22.3057  -20.0453
            18  C5x C    22.2995  -21.3980
            19  O5x O    21.1084  -22.1039
            20  O1a O    29.3656  -15.9605
            21  C1a C    23.4902  -23.4494
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 2
            23    8  20 1 #Up
            24   16  21 1


entry: C15396
name: --- - 3beta-Chloro-5-androsten-17beta-ol
formula: C19H29ClO
kcf:
ATOM        21
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O1a O    29.4047  -15.6800
            21  X   Cl   21.1852  -21.8359
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   19  21 1 #Up


entry: C15397
name: --- - 6-(2-Chloroallylthio)purine
formula: C8H7ClN4S
kcf:
ATOM        14
            1   N5x N    25.4261  -19.7349
            2   C8x C    25.4261  -21.0444
            3   N5x N    26.5602  -21.6992
            4   C8y C    27.6945  -21.0444
            5   C8y C    27.6945  -19.7349
            6   C8y C    26.5602  -19.0800
            7   N5x N    29.9627  -21.0444
            8   C8x C    29.9627  -19.7349
            9   N4x N    28.8286  -19.0800
            10  S2a S    26.5606  -17.6620
            11  C1b C    25.3478  -16.9612
            12  C2c C    24.1577  -17.6481
            13  C2a C    22.9865  -16.9714
            14  X   Cl   24.1573  -19.0400
BOND        15
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1


entry: C15398
name: --- - 10,13-Dimethyl-11-docosyne-10,13-diol
formula: C24H46O2
kcf:
ATOM        26
            1   C3b C    23.1700  -13.5800
            2   C3b C    24.5700  -13.5800
            3   C1d C    21.9576  -12.8800
            4   C1b C    20.7451  -13.5800
            5   C1b C    19.5327  -12.8800
            6   C1b C    18.3203  -13.5800
            7   C1b C    17.1078  -12.8800
            8   C1b C    15.8954  -13.5800
            9   C1b C    14.6830  -12.8800
            10  C1b C    13.4705  -13.5800
            11  C1b C    12.2581  -12.8800
            12  C1a C    11.0456  -13.5800
            13  C1d C    25.7824  -12.8800
            14  C1b C    26.9949  -13.5800
            15  C1b C    28.2073  -12.8800
            16  C1b C    29.4197  -13.5800
            17  C1b C    30.6322  -12.8800
            18  C1b C    31.8446  -13.5800
            19  C1b C    33.0570  -12.8800
            20  C1b C    34.2695  -13.5800
            21  C1b C    35.4819  -12.8800
            22  C1a C    36.6944  -13.5800
            23  O1a O    27.0424  -11.7602
            24  O1a O    22.7976  -11.7602
            25  C1a C    20.9677  -11.8201
            26  C1a C    24.4425  -11.7501
BOND        25
            1     1   2 3
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 1
            13   13  14 1
            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   13  23 1
            23    3  24 1
            24    3  25 1
            25   13  26 1


entry: C15399
name: --- - 17-Methyl-5alpha-androstane-11beta,17beta-diol
formula: C20H34O2
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1x C    22.4203  -21.1309
            20  O1a O    24.6846  -17.0852
            21  O1a O    29.4047  -15.6800
            22  C1a C    30.7500  -16.7120
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    6  20 1 #Up
            24   14  21 1 #Up
            25   14  22 1 #Down


entry: C15400
formula: C20H29ClO3
name:
--- 
- 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one
- 9-Chloro-11beta-hydroxy-17-methyltestosterone

kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1z C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  X   Cl   25.8755  -20.4324
            21  O5x O    21.1852  -21.8359
            22  O1a O    24.6845  -17.0852
            23  O1a O    29.4047  -15.6800
            24  C1a C    30.7500  -16.7121
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25    6  22 1 #Up
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C15401
formula: C21H32O3
name:
--- 
- 11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one
- 11beta-Hydroxy-4,17-dimethyltestosterone

kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2y C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    24.6846  -17.0852
            22  O1a O    29.4047  -15.6800
            23  C1a C    23.5577  -23.1696
            24  C1a C    30.7500  -16.7120
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Up
            25   14  22 1 #Up
            26   17  23 1
            27   14  24 1 #Down


entry: C15402
formula: C21H30O2
name:
--- 
- 17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one
- 1-Dehydro-7alpha,17-dimethyltestosterone

kcf:
ATOM        23
            1   C1y C    21.3530  -20.8988
            2   C1y C    20.1695  -20.2400
            3   C1y C    22.5074  -20.2283
            4   C1y C    21.3588  -22.2514
            5   C1z C    19.0093  -20.9162
            6   C1x C    20.1638  -18.8933
            7   C1z C    22.5657  -18.8874
            8   C1x C    24.8685  -20.2283
            9   C1x C    20.1869  -22.9451
            10  C2y C    19.0268  -22.2688
            11  C2x C    17.8432  -20.2516
            12  C1a C    19.0034  -19.5753
            13  C1x C    21.3297  -18.2170
            14  C1z C    23.6733  -18.1937
            15  C1a C    22.5540  -17.4765
            16  C1x C    24.8511  -18.8757
            17  C2x C    17.8549  -22.9567
            18  C2x C    16.6715  -20.9279
            19  O1a O    23.6676  -16.7828
            20  C5x C    16.6774  -22.2805
            21  O5x O    15.4706  -22.9801
            22  C1a C    22.5735  -22.9405
            23  C1a C    25.0256  -17.8313
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25    4  22 1 #Down
            26   14  23 1 #Down


entry: C15403
name: --- - 3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one - Tetrahydro-21-deoxycortisol
formula: C21H34O4
kcf:
ATOM        25
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1y C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C1y C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5a O    27.6886  -16.1857
            23  O1a O    21.0654  -22.7100
            24  O1a O    24.3454  -18.1167
            25  O1a O    30.2712  -17.7985
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   18  22 2
            26   19  23 1 #Down
            27    6  24 1 #Up
            28   14  25 1 #Down


entry: C15404
name: --- - 3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate
formula: C23H34O5
kcf:
ATOM        28
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C5x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C1y C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    24.3453  -18.1167
            23  O5a O    27.6886  -16.1857
            24  O7a O    21.0654  -22.7100
            25  O1a O    30.2712  -17.7985
            26  C7a C    19.8470  -21.9986
            27  C1a C    18.6640  -22.6739
            28  O7a O    19.8536  -20.5802
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25    6  22 2
            26   18  23 2
            27   19  24 1 #Up
            28   14  25 1 #Down
            29   24  26 1
            30   26  27 1
            31   26  28 2


entry: C15405
formula: C21H32O3
name:
--- 
- 17beta-Carbomethoxyandrost-5-en-3beta-ol
- 3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester

kcf:
ATOM        24
            1   C1y C    27.0420  -20.6888
            2   C1y C    25.8765  -20.0209
            3   C1y C    28.2140  -20.0087
            4   C1x C    27.0236  -22.0852
            5   C1z C    24.7168  -20.7010
            6   C1x C    25.8643  -18.6669
            7   C1z C    28.2199  -18.6548
            8   C1x C    30.5575  -20.0147
            9   C2x C    25.8825  -22.7045
            10  C2y C    24.7168  -22.0366
            11  C1x C    23.5753  -20.0452
            12  C1a C    24.6986  -19.0736
            13  C1x C    27.0360  -17.9869
            14  C1y C    29.3917  -17.9809
            15  C1a C    28.2198  -17.0430
            16  C1x C    30.5575  -18.6669
            17  C1x C    23.5570  -22.7106
            18  C1x C    22.4158  -20.7010
            19  C1y C    22.4158  -22.0366
            20  O1a O    21.1809  -22.7415
            21  C7a C    29.3987  -16.5868
            22  O7a O    30.6109  -15.8951
            23  O7a O    28.1866  -15.8789
            24  C1a C    31.7958  -16.5872
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   14  21 1 #Up
            25   21  22 1
            26   21  23 2
            27   22  24 1


entry: C15406
name: --- - 5alpha-Androst-1-ene-3,11,17-trione
formula: C19H24O3
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C5x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C2x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C5x C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C2x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O5x O    24.6846  -17.0852
            22  O5x O    29.4047  -15.6800
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 2
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 2
            25   14  22 2


entry: C15407
name: --- - 9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione
formula: C20H27ClO3
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1z C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C5x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  X   Cl   25.8755  -20.4324
            21  O5x O    21.1852  -21.8359
            22  O5x O    24.6846  -17.0852
            23  O1a O    29.4047  -15.6800
            24  C1a C    30.7500  -16.7120
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25    6  22 2
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C15408
formula: C22H31FO3
name:
--- 
- 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
- 2alpha-Fluorotestosterone propionate

kcf:
ATOM        26
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1y C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  X   F    21.2026  -19.0845
            22  O7a O    29.4047  -15.6800
            23  C7a C    30.6171  -14.9881
            24  C1b C    31.8022  -15.6804
            25  O7a O    30.6244  -13.5804
            26  C1a C    33.0015  -14.9960
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   18  21 1 #Down
            25   14  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15409
name: --- - 17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate
formula: C21H30O3
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C5x C    22.4203  -19.7950
            18  C2x C    22.4203  -21.1309
            19  O5x O    21.2026  -19.0845
            20  O7a O    29.4047  -15.6800
            21  C7a C    30.6171  -14.9881
            22  C1b C    31.8022  -15.6804
            23  O7a O    30.6244  -13.5804
            24  C1a C    33.0015  -14.9959
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 1
            17    7  13 1
            18    9  10 1
            19   14  16 1
            20   17  18 1
            21   18  10 2
            22   17  19 2
            23   14  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1


entry: C15410
name: --- - 1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane - 1-Chloro-2-[1-(4-chlorophenyl)ethyl]benzene
formula: C14H12Cl2
kcf:
ATOM        16
            1   C8x C    16.3100  -16.8700
            2   C8y C    16.3100  -18.2700
            3   C8x C    17.5224  -18.9700
            4   C8x C    18.7349  -18.2700
            5   C8y C    18.7349  -16.8700
            6   C8x C    17.5224  -16.1700
            7   C1c C    19.9660  -16.1590
            8   C8y C    21.1712  -16.8547
            9   C1a C    19.9657  -14.7701
            10  C8x C    21.1716  -18.2696
            11  C8x C    22.3842  -18.9693
            12  C8x C    23.5965  -18.2689
            13  C8x C    23.5960  -16.8539
            14  C8y C    22.3834  -16.1543
            15  X   Cl   15.0976  -18.9700
            16  X   Cl   22.3832  -14.7701
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    2  15 1
            17   14  16 1


entry: C15411
formula: C14H14ClN. HCl
name:
--- 
- beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride
- 2-Chloro-1,2-diphenylethylamine hydrochloride

kcf:
ATOM        17
            1   C1c C    15.2060  -20.0790
            2   C1c C    16.6060  -20.0790
            3   C8y C    17.3067  -21.2926
            4   X   Cl   14.5068  -18.8680
            5   C8y C    14.4973  -21.3066
            6   C8x C    13.0903  -21.3069
            7   C8x C    12.3905  -22.5195
            8   C8x C    13.0907  -23.7318
            9   C8x C    14.4978  -23.7315
            10  C8x C    15.1976  -22.5190
            11  C8x C    16.6081  -22.5027
            12  C8x C    17.3081  -23.7151
            13  C8x C    18.7081  -23.7152
            14  C8x C    19.4067  -22.5051
            15  C8x C    18.7067  -21.2926
            16  N1a N    17.2971  -18.8817
            17  X   Cl   17.5000  -16.5200
BOND        17
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17    2  16 1


entry: C15412
name: --- - 17beta-Hydroxy-4-methylandrost-4-en-3-one - 4-Methyltestosterone
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2y C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    23.5577  -23.1696
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   17  22 1


entry: C15413
name: --- - 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one
formula: C22H34O2
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C2x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1z C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    29.4047  -15.6800
            22  C1a C    22.5718  -22.7949
            23  C1a C    24.5517  -22.7949
            24  C1a C    30.7500  -16.7120
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   17  22 1
            26   17  23 1
            27   14  24 1 #Down


entry: C15414
name: --- - 6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate - 6alpha-Fluorotestosterone acetate
formula: C21H29FO3
kcf:
ATOM        25
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1y C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O7a O    29.4047  -15.6800
            22  X   F    25.8721  -23.1697
            23  C7a C    30.6171  -14.9881
            24  C1a C    31.8022  -15.6804
            25  O7a O    30.6244  -13.5804
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25    9  22 1 #Down
            26   21  23 1
            27   23  24 1
            28   23  25 2


entry: C15415
name: --- - 1-Phenyl-5-mercaptotetrazole - 1-Phenyltetrazole-5-thiol
formula: C7H6N4S
kcf:
ATOM        12
            1   C8x C    13.0200  -18.2700
            2   C8x C    13.0200  -19.6700
            3   C8x C    14.2324  -20.3700
            4   C8x C    15.4449  -19.6700
            5   C8y C    15.4449  -18.2700
            6   C8x C    14.2324  -17.5700
            7   N4y N    16.6760  -17.5590
            8   C8y C    17.9456  -18.1242
            9   N5x N    18.8755  -17.0913
            10  N5x N    18.1806  -15.8878
            11  N5x N    16.8212  -16.1768
            12  S1a S    18.2368  -19.4937
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     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    8  12 1


entry: C15416
name: --- - 17beta-Hydroxy-5alpha-androstan-3,6-dione - 6-Ketodihydrotestosterone
formula: C19H28O3
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C5x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O5x O    25.8721  -23.1697
            22  O1a O    29.4047  -15.6800
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    9  21 2
            25   14  22 1 #Up


entry: C15417
name: --- - 3beta-Hydroxy-5alpha-pregnan-20-one acetate - 3beta-Acetoxy-5alpha-pregnan-20-one
formula: C23H36O3
kcf:
ATOM        26
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C1y C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5a O    27.6886  -16.1857
            23  O7a O    21.0654  -22.7100
            24  C7a C    19.8470  -21.9986
            25  C1a C    18.6640  -22.6738
            26  O7a O    19.8536  -20.5802
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   18  22 2
            26   19  23 1 #Up
            27   23  24 1
            28   24  25 1
            29   24  26 2


entry: C15418
name: --- - 5-(alpha-Phenylethyl)semioxamazide - 5-(alpha-Methylbenzyl)semioxamazide
formula: C10H13N3O2
kcf:
ATOM        15
            1   C5a C    27.5800  -15.6800
            2   C5a C    28.7924  -16.3800
            3   N1b N    26.3676  -16.3800
            4   O5a O    27.5800  -14.2800
            5   O5a O    29.9879  -15.6896
            6   N1b N    28.7925  -17.7798
            7   N1a N    29.9881  -18.4702
            8   C1c C    25.1721  -15.6896
            9   C8y C    23.9847  -16.3751
            10  C8x C    22.7935  -15.6871
            11  C8x C    21.5810  -16.3869
            12  C8x C    21.5808  -17.7869
            13  C8x C    22.7720  -18.4749
            14  C8x C    23.9845  -17.7751
            15  C1a C    25.1720  -14.2803
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     6   7 1
            7     3   8 1
            8     8   9 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    8  15 1


entry: C15419
name: --- - trans-2-Phenylcyclopropanecarboxylic acid
formula: C10H10O2
kcf:
ATOM        12
            1   C1y C    13.6500  -13.3700
            2   C1y C    15.0500  -13.3700
            3   C1x C    14.3500  -12.1576
            4   C8y C    12.4376  -14.0700
            5   C6a C    16.2624  -14.0700
            6   O6a O    17.4579  -13.3796
            7   O6a O    16.2625  -15.4698
            8   C8x C    11.2421  -13.3796
            9   C8x C    10.0296  -14.0795
            10  C8x C    10.0294  -15.4795
            11  C8x C    11.2249  -16.1699
            12  C8x C    12.4374  -15.4700
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   3 1
            4     1   4 1 #Down
            5     2   5 1 #Up
            6     5   6 1
            7     5   7 2
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    4  12 1


entry: C15420
name: --- - 5alpha-Pregn-2-en-20-one
formula: C21H32O
kcf:
ATOM        22
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C1y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C1x C    23.3715  -22.6536
            17  C2x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C2x C    22.2876  -22.0126
            20  C1a C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5a O    27.6886  -16.1857
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 2
            24    7  21 1 #Up
            25   18  22 2


entry: C15421
name: --- - 2-Methyl-5alpha-androst-2-en-17beta-ol acetate
formula: C22H34O2
kcf:
ATOM        24
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C2y C    22.4203  -19.7950
            19  C2x C    22.4203  -21.1309
            20  O7a O    29.4047  -15.6800
            21  C1a C    21.2026  -19.0845
            22  C7a C    30.6171  -14.9881
            23  C1a C    31.8022  -15.6804
            24  O7a O    30.6244  -13.5804
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 2
            23   14  20 1 #Up
            24   18  21 1
            25   20  22 1
            26   22  23 1
            27   22  24 2


entry: C15422
name: --- - 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one
formula: C25H40O3
kcf:
ATOM        28
            1   C1y C    27.6530  -20.3388
            2   C1y C    26.4695  -19.6800
            3   C1y C    28.8074  -19.6683
            4   C1x C    27.6588  -21.6914
            5   C1z C    25.3093  -20.3562
            6   C1x C    26.4638  -18.3333
            7   C1z C    28.8657  -18.3274
            8   C1x C    31.1685  -19.6683
            9   C1x C    26.4869  -22.3851
            10  C1y C    25.3268  -21.7088
            11  C1x C    24.1432  -19.6916
            12  C1a C    25.3034  -19.0153
            13  C1x C    27.6297  -17.6570
            14  C1y C    29.9733  -17.6337
            15  C1a C    28.8540  -16.9165
            16  C1x C    31.1511  -18.3157
            17  C1x C    24.1549  -22.3967
            18  C1y C    22.9715  -20.3679
            19  O2a O    29.9676  -16.2228
            20  C5x C    22.9774  -21.7205
            21  O5x O    21.7706  -22.4201
            22  C1a C    21.7499  -19.6660
            23  C1y C    31.1800  -15.5228
            24  O2x O    32.3769  -16.2143
            25  C1x C    33.5896  -15.5146
            26  C1x C    33.5899  -14.1146
            27  C1x C    32.3930  -13.4231
            28  C1x C    31.1804  -14.1228
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   18  22 1 #Down
            26   19  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1


entry: C15423
name: --- - Androst-4-ene-3alpha,17beta-diol diacetate - 3alpha,17beta-Diacetoxyandrost-4-ene
formula: C23H34O4
kcf:
ATOM        27
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1y C    22.4203  -21.1309
            20  O7a O    21.1852  -21.8359
            21  O7a O    29.4047  -15.6800
            22  C7a C    19.9966  -21.1417
            23  C1a C    18.7991  -21.8252
            24  O7a O    20.0035  -19.7401
            25  C7a C    30.6171  -14.9881
            26  C1a C    31.8022  -15.6804
            27  O7a O    30.6244  -13.5804
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Down
            24   14  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   22  24 2
            28   21  25 1
            29   25  26 1
            30   25  27 2


entry: C15424
formula: C18H25O5P
name:
--- 
- Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate
- Estra-1,3,5(10)-triene-3,17beta-diol 3-(dihydrogen phosphate)
- 17beta-Estradiol 3-phosphate

kcf:
ATOM        24
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C1y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.9054  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  O1a O    29.3656  -15.9605
            20  O2b O    21.1084  -22.1040
            21  P1b P    19.7084  -22.1040
            22  O1c O    18.3084  -22.1040
            23  O1c O    19.7084  -20.7040
            24  O3b O    19.7084  -23.5040
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 1 #Up
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   21  23 1
            27   21  24 2


entry: C15425
formula: C25H34O6
name:
--- 
- 21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate
- 21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione
- 11-Deoxycorticosterone hydrogen succinate

kcf:
ATOM        31
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C1x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1y C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5a O    27.6886  -16.1857
            24  O7a O    31.2426  -17.0098
            25  C7a C    32.4431  -16.3289
            26  C1b C    33.6173  -17.0189
            27  O7a O    32.3845  -14.9107
            28  C1b C    34.8257  -16.3334
            29  C6a C    36.0473  -17.0518
            30  O6a O    37.2551  -16.3675
            31  O6a O    36.0358  -18.4799
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26   18  23 2
            27   20  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2


entry: C15426
name: --- - 2,5-Bis[(iodomercuri)methyl]-p-dioxane
formula: C6H10Hg2I2O2
kcf:
ATOM        12
            1   C1x C    15.6800  -16.0300
            2   C1y C    15.6800  -17.4300
            3   O2x O    16.8924  -18.1300
            4   C1x C    18.1049  -17.4300
            5   C1y C    18.1049  -16.0300
            6   O2x O    16.8924  -15.3300
            7   C1b C    19.3360  -15.3190
            8   C1b C    14.4676  -18.1300
            9   Z   Hg   20.5412  -16.0147
            10  X   I    22.0735  -15.1919
            11  Z   Hg   13.2721  -17.4396
            12  X   I    12.0847  -18.1251
BOND        12
            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     2   8 1
            9     7   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 1


entry: C15427
name: --- - 2-Amino-1,2-bis(p-chlorophenyl)ethanol
formula: C14H13Cl2NO
kcf:
ATOM        18
            1   C8x C    28.0256  -16.8247
            2   C8y C    26.8382  -17.5232
            3   C8x C    26.8382  -18.9202
            4   C8x C    28.0256  -19.6187
            5   C8y C    29.2829  -18.9202
            6   C8x C    29.2829  -17.5232
            7   C1c C    30.4703  -19.6187
            8   X   Cl   25.5809  -16.8946
            9   C1c C    30.4703  -21.0156
            10  C8y C    31.6577  -21.6443
            11  C8x C    31.6577  -23.0412
            12  C8x C    32.9150  -23.8096
            13  C8y C    34.1024  -23.0412
            14  C8x C    34.1024  -21.7141
            15  C8x C    32.8452  -20.9458
            16  X   Cl   35.2899  -23.7397
            17  O1a O    29.2130  -21.7141
            18  N1a N    31.6577  -18.9202
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     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18    9  17 1
            19    7  18 1


entry: C15428
name: --- - Asiaticoside - Madecassol
formula: C48H78O19
kcf:
ATOM        67
            1   C1z C    17.8177  -11.9529
            2   C1y C    16.6152  -11.2407
            3   C1x C    17.8001  -13.3421
            4   C1x C    19.0317  -11.2758
            5   C7a C    19.0201  -12.6533
            6   C2y C    15.4011  -11.9180
            7   C1y C    16.6385   -9.8458
            8   C1x C    16.5861  -14.0309
            9   C1x C    19.0551   -9.8808
            10  O7a O    19.0201  -14.0542
            11  O7a O    20.2400  -11.9471
            12  C1z C    15.3835  -13.3130
            13  C2x C    14.1929  -11.2116
            14  C1y C    17.8527   -9.1629
            15  C1a C    15.4303   -9.1219
            16  C1z C    14.1695  -14.0135
            17  C1a C    15.3661  -14.7139
            18  C1x C    12.9729  -11.9004
            19  C1a C    17.8761   -7.7561
            20  C1y C    12.9612  -13.3013
            21  C1x C    14.1695  -15.4144
            22  C1a C    14.1578  -13.0909
            23  C1z C    11.7413  -14.0018
            24  C1x C    12.9495  -16.1089
            25  C1y C    11.7355  -15.4027
            26  C1x C    10.5389  -13.2954
            27  C1a C    11.7296  -12.5951
            28  C1z C    10.5389  -16.1031
            29  C1y C     9.3190  -14.0018
            30  C1y C     9.3190  -15.4027
            31  C1b C     9.8036  -17.3173
            32  C1a C    11.3791  -17.6673
            33  O1a O     8.0990  -16.1031
            34  O1a O     8.0986  -13.2982
            35  O1a O     8.2392  -17.3080
            36  C1y C    21.4555  -12.6469
            37  O2x O    21.4566  -14.0696
            38  C1y C    22.6696  -14.7686
            39  C1y C    23.8815  -14.0677
            40  C1y C    23.8803  -12.6450
            41  C1y C    22.6674  -11.9460
            42  O1a O    22.6665  -10.5701
            43  O1a O    25.0737  -11.9550
            44  O1a O    25.0868  -14.7624
            45  C1b C    22.6707  -16.1700
            46  O2a O    23.8907  -16.8731
            47  C1y C    23.8918  -18.2698
            48  C1y C    22.6636  -18.9804
            49  C1y C    22.6649  -20.3804
            50  C1y C    23.8779  -21.0793
            51  C1y C    25.1061  -20.3687
            52  O2x O    25.1048  -18.9687
            53  O1a O    21.4585  -18.2859
            54  O2a O    23.8791  -23.6600
            55  C1b C    26.3375  -21.0785
            56  O1a O    27.5398  -20.3829
            57  C1y C    22.6604  -24.3650
            58  C1y C    21.4601  -23.6731
            59  C1y C    20.2482  -24.3741
            60  C1y C    20.2492  -25.7741
            61  C1y C    21.4496  -26.4659
            62  O2x O    22.6615  -25.7650
            63  C1a C    21.4505  -27.8597
            64  O1a O    19.0292  -26.4798
            65  O1a O    19.0155  -23.6637
            66  O1a O    21.4587  -22.2603
            67  O1a O    21.4689  -21.0723
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1 #Down
            19   16  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   28  32 1 #Up
            32   30  33 1 #Up
            33    8  12 1
            34    9  14 1
            35   18  20 1
            36   24  25 1
            37   29  30 1
            38   29  34 1 #Down
            39   31  35 1
            40   36  11 1 #Up
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   36  41 1
            47   41  42 1 #Down
            48   40  43 1 #Up
            49   39  44 1 #Down
            50   38  45 1 #Up
            51   45  46 1
            52   47  46 1 #Down
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   47  52 1
            59   48  53 1 #Up
            60   50  54 1 #Up
            61   51  55 1 #Down
            62   55  56 1
            63   57  54 1 #Down
            64   57  58 1
            65   58  59 1
            66   59  60 1
            67   60  61 1
            68   61  62 1
            69   57  62 1
            70   61  63 1 #Up
            71   60  64 1 #Down
            72   59  65 1 #Up
            73   58  66 1 #Up
            74   49  67 1 #Down


entry: C15429
formula: C25H32O8
name:
--- 
- 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)
- 21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-3,11,20-trione
- Cortisone 21-succinate

kcf:
ATOM        33
            1   C1y C    26.6870  -20.7306
            2   C1y C    25.5683  -20.0954
            3   C1y C    27.7943  -20.0837
            4   C1x C    26.6637  -22.0009
            5   C1z C    24.4728  -20.7423
            6   C5x C    25.5624  -18.8134
            7   C1z C    27.7943  -18.8018
            8   C1x C    30.0204  -20.0896
            9   C1x C    25.5800  -22.6419
            10  C2y C    24.4728  -22.0126
            11  C1x C    23.3715  -20.1130
            12  C1a C    24.4552  -19.2680
            13  C1x C    26.6754  -18.1667
            14  C1z C    28.9189  -18.1608
            15  C1x C    30.0261  -18.8077
            16  C2x C    23.3715  -22.6536
            17  C1x C    22.2876  -20.7423
            18  C5a C    28.9189  -16.9021
            19  C5x C    22.2876  -22.0126
            20  C1b C    30.0087  -16.2845
            21  C1a C    27.7943  -17.4018
            22  O5x O    21.0654  -22.7100
            23  O5x O    24.3454  -18.1167
            24  O5a O    27.6886  -16.1857
            25  O1a O    30.2712  -18.0085
            26  O7a O    31.2425  -17.0098
            27  C7a C    32.4432  -16.3289
            28  C1b C    33.6172  -17.0189
            29  O7a O    32.3846  -14.9107
            30  C1b C    34.8257  -16.3335
            31  C6a C    36.0473  -17.0518
            32  O6a O    37.2551  -16.3675
            33  O6a O    36.0357  -18.4799
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 2
            26    6  23 2
            27   18  24 2
            28   14  25 1 #Down
            29   20  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2


entry: C15430
formula: C20H25NO4
name:
--- 
- 3-Hydroxyestra-1,3,5(10)-trien-17-one O-(carboxymethyl)oxime
- Estrone 17-O-carboxymethyloxime

kcf:
ATOM        25
            1   C1y C    28.2332  -19.3833
            2   C1y C    27.0605  -20.0568
            3   C1z C    28.2391  -18.0365
            4   C1x C    30.5609  -19.4126
            5   C1y C    25.8936  -19.3660
            6   C1x C    27.0605  -21.4096
            7   C1x C    27.0837  -17.3512
            8   C2y C    29.4178  -17.3745
            9   C1a C    28.2332  -16.6836
            10  C1x C    30.5790  -18.0653
            11  C8y C    24.7150  -20.0453
            12  C1x C    25.8354  -18.0188
            13  C1x C    25.8818  -22.0774
            14  C8y C    24.7092  -21.3980
            15  C8x C    23.5421  -19.3660
            16  C8x C    23.5421  -22.0715
            17  C8x C    22.3057  -20.0453
            18  C8y C    22.2995  -21.3980
            19  N2b N    29.3656  -15.9605
            20  O1a O    21.1084  -22.1040
            21  O2a O    30.5760  -15.2005
            22  C1b C    31.8200  -15.8586
            23  C6a C    33.0124  -15.1098
            24  O6a O    34.2758  -15.7779
            25  O6a O    33.0311  -13.7222
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 2
            23   18  20 1
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 2


entry: C15431
name: --- - 17-Ethynyl-5alpha-androstan-17beta-ol - 5alpha,17alpha-Pregn-20-yn-17beta-ol
formula: C21H32O
kcf:
ATOM        22
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1x C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C1y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1x C    27.0415  -17.0804
            14  C1z C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C1x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C1x C    22.4203  -21.1309
            20  O1a O    29.4047  -15.6800
            21  C3b C    30.7500  -16.7121
            22  C3a C    32.1023  -16.3497
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   14  20 1 #Up
            24   14  21 1 #Down
            25   21  22 3


entry: C15432
formula: C23H31FO5
name:
--- 
- Flurogestone acetate
- 9alpha-Fluoro-11-hydroxy,17alpha-acetoxyprogesterone
- 9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione 17-acetate

kcf:
ATOM        29
            1   C1x C    26.3200  -17.1500
            2   C5x C    26.3200  -18.4800
            3   C2x C    27.5100  -19.1800
            4   C2y C    28.7000  -18.4800
            5   C1z C    28.7000  -17.1500
            6   C1x C    27.5100  -16.4500
            7   C1x C    29.9600  -19.1800
            8   C1x C    31.1500  -18.4800
            9   C1y C    31.1500  -17.1500
            10  C1z C    29.9600  -16.4500
            11  C1y C    32.4100  -16.4500
            12  C1z C    32.4100  -14.9800
            13  C1x C    31.1500  -14.2800
            14  C1y C    29.9600  -14.9800
            15  C1x C    33.7400  -16.8700
            16  C1x C    34.5100  -15.7500
            17  C1z C    33.7400  -14.5600
            18  O5x O    25.1300  -19.1800
            19  C1a C    28.7000  -15.7500
            20  O1a O    28.7000  -14.2800
            21  C1a C    32.4100  -13.5800
            22  C5a C    33.7400  -12.8100
            23  X   F    29.9600  -17.7800
            24  O5a O    34.9300  -12.1100
            25  C1a C    32.5500  -12.1100
            26  O7a O    35.0700  -14.1400
            27  C7a C    36.2600  -14.8400
            28  C1a C    37.5200  -14.1400
            29  O7a O    36.2600  -16.2400
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    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   22  24 2
            28   22  25 1
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2


entry: C15433
name: --- - 1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione
formula: C17H9NO4
kcf:
ATOM        22
            1   C8x C    21.6532  -19.2748
            2   C8x C    21.6532  -20.6773
            3   C8x C    22.8454  -21.3785
            4   C8y C    24.0375  -20.6773
            5   C8y C    24.0375  -19.2748
            6   C8x C    22.8454  -18.5735
            7   C8y C    25.2297  -21.3785
            8   O7x O    26.4919  -20.6773
            9   C8y C    26.4919  -19.2748
            10  C8y C    25.2297  -18.5735
            11  C8x C    27.6841  -18.5735
            12  C8y C    27.6841  -17.1710
            13  C8x C    26.4919  -16.4697
            14  C8x C    25.2297  -17.1710
            15  O7x O    25.2297  -22.7810
            16  N1y N    28.8821  -16.4852
            17  C5x C    30.1953  -17.0751
            18  C2x C    31.1620  -16.0084
            19  C2x C    30.4464  -14.7594
            20  C5x C    29.0373  -15.0540
            21  O5x O    28.0051  -14.1183
            22  O5x O    30.4818  -18.4448
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   16  20 1
            24   20  21 2
            25   17  22 2


entry: C15434
formula: C20H30O3
name:
--- 
- 11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one
- 11beta-Hydroxy-12alpha-methyltestosterone

kcf:
ATOM        23
            1   C1y C    27.0475  -19.7828
            2   C1y C    25.8817  -19.1148
            3   C1y C    28.2197  -19.1026
            4   C1x C    27.0291  -21.1795
            5   C1z C    24.7218  -19.7950
            6   C1y C    25.8695  -17.7605
            7   C1z C    28.2256  -17.7484
            8   C1x C    30.5637  -19.1086
            9   C1x C    25.8877  -21.7989
            10  C2y C    24.7218  -21.1309
            11  C1x C    23.5801  -19.1391
            12  C1a C    24.7036  -18.1673
            13  C1y C    27.0415  -17.0804
            14  C1y C    29.3977  -17.0744
            15  C1a C    28.2255  -16.1363
            16  C1x C    30.5637  -17.7605
            17  C2x C    23.5618  -21.8050
            18  C1x C    22.4203  -19.7950
            19  C5x C    22.4203  -21.1309
            20  O5x O    21.1852  -21.8359
            21  O1a O    24.6846  -17.0852
            22  O1a O    29.4047  -15.6800
            23  C1a C    27.0415  -15.6804
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24    6  21 1 #Up
            25   14  22 1 #Up
            26   13  23 1 #Down


entry: C15435
name: --- - Fenbutatin oxide - Bis[tris(2-methyl-2-phenylpropyl)tin]oxide
formula: C60H78OSn2
kcf:
ATOM        63
            1   Z   Sn   25.4800  -16.6600
            2   C1b C    25.4800  -15.2600
            3   C1b C    25.4800  -18.0600
            4   C1b C    24.0800  -16.6600
            5   O2a O    27.5800  -16.6600
            6   C1d C    26.6924  -14.5600
            7   C1d C    24.2676  -18.7600
            8   C1d C    23.3800  -15.4476
            9   C1a C    27.6779  -15.3204
            10  C8y C    26.6925  -13.1602
            11  C8x C    27.8881  -12.4698
            12  C8x C    27.8880  -11.0698
            13  C8x C    26.6755  -10.3699
            14  C8x C    25.4799  -11.0603
            15  C8x C    25.4800  -12.4603
            16  C8y C    21.9802  -15.4476
            17  C8x C    21.2897  -14.2520
            18  C8x C    19.8897  -14.2522
            19  C8x C    19.1899  -15.4647
            20  C8x C    19.8803  -16.6602
            21  C8x C    21.2803  -16.6601
            22  C1a C    23.0721  -18.0696
            23  C8y C    24.2675  -20.1598
            24  C8x C    23.0719  -20.8502
            25  C8x C    23.0720  -22.2502
            26  C8x C    24.2845  -22.9501
            27  C8x C    25.4801  -22.2597
            28  C8x C    25.4800  -20.8597
            29  C1a C    27.9049  -13.8600
            30  C1a C    23.0551  -19.4600
            31  C1a C    23.3677  -14.0953
            32  C1a C    24.5099  -14.2476
            33  Z   Sn   29.4000  -16.6600
            34  C1b C    29.4000  -18.0600
            35  C1b C    30.8000  -16.6600
            36  C1b C    29.4000  -15.2600
            37  C1d C    30.6124  -14.5600
            38  C1d C    31.5000  -17.8724
            39  C1d C    28.1876  -18.7600
            40  C1a C    27.3421  -18.0696
            41  C8y C    28.1875  -20.1598
            42  C8x C    26.9919  -20.8502
            43  C8x C    26.9920  -22.2502
            44  C8x C    28.2045  -22.9501
            45  C8x C    29.4001  -22.2597
            46  C8x C    29.4000  -20.8597
            47  C8y C    32.8998  -17.8724
            48  C8x C    33.5903  -19.0680
            49  C8x C    34.9903  -19.0678
            50  C8x C    35.6901  -17.8553
            51  C8x C    34.9997  -16.6598
            52  C8x C    33.5997  -16.6599
            53  C1a C    31.8079  -15.6004
            54  C8y C    30.6125  -13.1602
            55  C8x C    31.8081  -12.4698
            56  C8x C    31.8080  -11.0698
            57  C8x C    30.5955  -10.3699
            58  C8x C    29.3999  -11.0603
            59  C8x C    29.4000  -12.4603
            60  C1a C    31.8249  -13.8600
            61  C1a C    30.8000  -19.0849
            62  C1a C    32.0600  -19.2249
            63  C1a C    26.9751  -19.4600
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16    8  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23    7  22 1
            24    7  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31    6  29 1
            32    7  30 1
            33    8  31 1
            34    8  32 1
            35    5  33 1
            36   33  34 1
            37   33  35 1
            38   33  36 1
            39   36  37 1
            40   35  38 1
            41   34  39 1
            42   39  40 1
            43   39  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   38  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   51  52 2
            56   47  52 1
            57   37  53 1
            58   37  54 1
            59   54  55 2
            60   55  56 1
            61   56  57 2
            62   57  58 1
            63   58  59 2
            64   54  59 1
            65   37  60 1
            66   38  61 1
            67   38  62 1
            68   39  63 1


entry: C15436
name: --- - Didecyldimethylammonium chloride - N-Decyl-N,N-dimethyl-1-decanaminium chloride
formula: C22H48N. Cl
kcf:
ATOM        24
            1   C1b C    12.2697  -13.7900
            2   C1b C    13.4822  -13.0900
            3   C1b C    14.6946  -13.7900
            4   C1b C    15.9070  -13.0900
            5   C1b C    17.1195  -13.7900
            6   C1b C    18.3319  -13.0900
            7   C1b C    19.5444  -13.7900
            8   C1b C    20.7568  -13.0900
            9   C1b C    21.9692  -13.7900
            10  N1d N    23.1817  -13.0900 #+
            11  C1b C    24.3941  -13.7900
            12  C1b C    25.6065  -13.0900
            13  C1b C    26.8190  -13.7900
            14  C1b C    28.0314  -13.0900
            15  C1b C    29.2438  -13.7900
            16  C1b C    30.4563  -13.0900
            17  C1b C    31.6687  -13.7900
            18  C1b C    32.8811  -13.0900
            19  C1b C    34.0936  -13.7900
            20  C1a C    11.0426  -13.0814
            21  C1a C    35.3033  -13.0915
            22  C1a C    24.1716  -11.8201
            23  C1a C    22.1093  -11.9000
            24  X   Cl   23.1000  -15.6800 #-
BOND        22
            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
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    1  20 1
            20   19  21 1
            21   10  22 1
            22   10  23 1


entry: C15437
name: --- - 1,3,5-Triphenylcyclohexane
formula: C24H24
kcf:
ATOM        24
            1   C1x C    18.0600  -19.6700
            2   C1y C    18.0600  -21.0700
            3   C1x C    19.2724  -21.7700
            4   C1y C    20.4849  -21.0700
            5   C1x C    20.4849  -19.6700
            6   C1y C    19.2724  -18.9700
            7   C8y C    19.2724  -17.5702
            8   C8y C    21.7160  -21.7810
            9   C8y C    16.8476  -21.7700
            10  C8x C    20.4680  -16.8797
            11  C8x C    20.4678  -15.4797
            12  C8x C    19.2553  -14.7799
            13  C8x C    18.0598  -15.4703
            14  C8x C    18.0599  -16.8703
            15  C8x C    21.7157  -23.1699
            16  C8x C    22.9280  -23.8702
            17  C8x C    24.1406  -23.1705
            18  C8x C    24.1409  -21.7816
            19  C8x C    22.9286  -21.0813
            20  C8x C    15.6521  -21.0796
            21  C8x C    14.4396  -21.7795
            22  C8x C    14.4394  -23.1795
            23  C8x C    15.6349  -23.8699
            24  C8x C    16.8474  -23.1700
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     6   7 1
            8     4   8 1
            9     2   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16    8  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    8  19 1
            22    9  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27    9  24 1


entry: C15438
name: --- - Bis(2-butoxyethyl)phthalate - beta-Butoxyethyl phthalate
formula: C20H30O6
kcf:
ATOM        26
            1   C8x C    18.0059  -18.5814
            2   C8x C    18.0070  -19.9809
            3   C8x C    19.2171  -17.8808
            4   C8x C    19.2194  -20.6797
            5   C8y C    20.4296  -18.5794
            6   C8y C    20.4308  -19.9789
            7   C7a C    21.6411  -17.8789
            8   C7a C    21.6434  -20.6776
            9   O7a O    22.8535  -18.5776
            10  O7a O    22.8546  -19.9770
            11  C1b C    24.0542  -17.8827
            12  C1b C    25.2775  -18.5877
            13  C1b C    24.0356  -20.6573
            14  C1b C    25.2338  -19.9639
            15  O7a O    21.6400  -16.4547
            16  O7a O    21.6443  -22.2622
            17  O2a O    26.5134  -17.8726
            18  C1b C    27.7316  -18.5744
            19  C1b C    28.9183  -17.8878
            20  C1b C    30.1231  -18.5822
            21  O2a O    26.4399  -20.6582
            22  C1b C    27.6611  -19.9512
            23  C1b C    28.8492  -20.6352
            24  C1b C    30.0504  -19.9396
            25  C1a C    31.3296  -17.8846
            26  C1a C    31.2692  -20.6411
BOND        26
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 1
            26   24  26 1


entry: C15439
name: --- - 2-Methacryloyloxyethyl phenyl phosphate - Phenyl-P
formula: C12H15O6P
kcf:
ATOM        19
            1   C1b C    21.2100  -16.4500
            2   C1b C    22.4224  -17.1500
            3   O2b O    19.9976  -17.1500
            4   P1b P    18.5976  -17.1500
            5   O2b O    17.1976  -17.1500
            6   O3b O    18.5976  -15.7500
            7   O1c O    18.5976  -18.5500
            8   O7a O    23.6179  -16.4596
            9   C7a C    24.8053  -17.1451
            10  C2c C    25.9965  -16.4571
            11  O7a O    24.8055  -18.5498
            12  C1a C    27.1860  -17.1438
            13  C2a C    25.9965  -15.0503
            14  C8y C    16.5034  -15.9473
            15  C8x C    17.2021  -14.7374
            16  C8x C    16.5023  -13.5249
            17  C8x C    15.1023  -13.5247
            18  C8x C    14.4036  -14.7346
            19  C8x C    15.1034  -15.9471
BOND        19
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     4   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13    5  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   14  19 1


entry: C15440
name: --- - Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate
formula: C24H30O6
kcf:
ATOM        30
            1   C1y C    30.5432  -20.2933
            2   C1y C    29.3705  -20.9668
            3   C1z C    30.5491  -18.9465
            4   C1x C    32.8709  -20.3226
            5   C1y C    28.2036  -20.2760
            6   C1x C    29.3705  -22.3196
            7   C1x C    29.3937  -18.2612
            8   C1y C    31.7278  -18.2845
            9   C1a C    30.5432  -17.5936
            10  C1x C    32.8890  -18.9753
            11  C8y C    27.0250  -20.9553
            12  C1x C    28.1454  -18.9288
            13  C1y C    28.1918  -22.9874
            14  C8y C    27.0192  -22.3080
            15  C8x C    25.8521  -20.2760
            16  C8x C    25.8521  -22.9815
            17  C8x C    24.6157  -20.9553
            18  C8y C    24.6095  -22.3080
            19  O7a O    23.4184  -23.0139
            20  O7a O    28.1855  -24.3598
            21  O7a O    31.6756  -16.8705
            22  C7a C    22.2289  -22.3452
            23  C1a C    21.0542  -23.0414
            24  O7a O    22.2824  -20.9308
            25  C7a C    26.9884  -25.0439
            26  C1a C    25.8097  -24.3563
            27  O7a O    27.0517  -26.4595
            28  C7a C    32.8880  -16.1705
            29  C1a C    34.1092  -16.8755
            30  O7a O    32.8881  -14.7701
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23   13  20 1 #Up
            24    8  21 1 #Up
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   20  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 1
            32   28  29 1
            33   28  30 2


entry: C15441
name: --- - Cholesteryl linoleate - (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate
formula: C45H76O2
kcf:
ATOM        47
            1   C1y C    42.6229  -22.3674
            2   C1y C    41.4234  -23.0660
            3   C1z C    42.6286  -20.9816
            4   C1x C    45.0332  -22.3732
            5   C1y C    40.2298  -22.3791
            6   C1x C    41.4058  -24.4867
            7   C1y C    43.8339  -20.2830
            8   C1x C    41.4177  -20.2889
            9   C1a C    42.6229  -19.6192
            10  C1x C    45.0332  -20.9933
            11  C1z C    39.0362  -23.0777
            12  C1x C    40.2182  -20.9933
            13  C2x C    40.2357  -25.1272
            14  C1c C    43.8281  -18.9206
            15  C2y C    39.0362  -24.4459
            16  C1x C    37.8427  -22.3964
            17  C1a C    39.0246  -21.7153
            18  C1b C    44.9984  -18.2452
            19  C1a C    42.6461  -18.2511
            20  C1x C    37.8427  -25.1329
            21  C1x C    36.6783  -23.0777
            22  C1b C    46.1743  -18.9089
            23  C1y C    36.6783  -24.4459
            24  C1b C    47.3446  -18.2336
            25  C1c C    48.5208  -18.9032
            26  C1a C    49.6911  -18.2219
            27  C1a C    48.5266  -20.2597
            28  O7a O    35.4707  -25.1354
            29  C7a C    34.2738  -24.4366
            30  C1b C    33.0806  -25.1179
            31  O7a O    34.2805  -23.0301
            32  C1b C    31.8976  -24.4300
            33  C1b C    30.6851  -25.1300
            34  C1b C    29.4727  -24.4300
            35  C1b C    28.2603  -25.1300
            36  C1b C    27.0478  -24.4300
            37  C1b C    25.8354  -25.1300
            38  C2b C    24.6230  -24.4300
            39  C2b C    23.2230  -24.4300
            40  C1b C    22.0106  -25.1300
            41  C2b C    20.7754  -24.4166
            42  C2b C    19.3754  -24.4166
            43  C1b C    18.1630  -25.1166
            44  C1b C    16.9321  -24.4054
            45  C1b C    15.7149  -25.1076
            46  C1b C    14.4870  -24.3974
            47  C1a C    13.2623  -25.1029
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   24  25 1
            25   25  26 1
            26   25  27 1
            27    7  10 1
            28    8  12 1
            29   13  15 2
            30   21  23 1
            31   23  28 1 #Up
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  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 1
            42   38  39 2
            43   39  40 1
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1


entry: C15442
name: --- - 5-Androstene-3beta,16beta-diol
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C    29.3575  -20.6928
            2   C1y C    28.1917  -20.0248
            3   C1y C    30.5297  -20.0126
            4   C1x C    29.3391  -22.0895
            5   C1z C    27.0318  -20.7050
            6   C1x C    28.1795  -18.6705
            7   C1z C    30.5356  -18.6584
            8   C1x C    32.8737  -20.0186
            9   C2x C    28.1977  -22.7089
            10  C2y C    27.0318  -22.0409
            11  C1x C    25.8901  -20.0491
            12  C1a C    27.0136  -19.0773
            13  C1x C    29.3515  -17.9904
            14  C1x C    31.7077  -17.9844
            15  C1a C    30.5355  -17.0463
            16  C1y C    32.8737  -18.6705
            17  C1x C    25.8718  -22.7150
            18  C1x C    24.7303  -20.7050
            19  C1y C    24.7303  -22.0409
            20  O1a O    23.4952  -22.7459
            21  O1a O    34.1000  -17.9689
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 2
            21   14  16 1
            22   18  19 1
            23   19  20 1 #Up
            24   16  21 1 #Up


entry: C15443
formula: C21H28O3
name:
--- 
- 3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol
- 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol

kcf:
ATOM        24
            1   C1y C    30.5432  -20.2933
            2   C1y C    29.3705  -20.9668
            3   C1z C    30.5491  -18.9465
            4   C1x C    32.8709  -20.3226
            5   C1y C    28.2036  -20.2760
            6   C1x C    29.3705  -22.3196
            7   C1x C    29.3937  -18.2612
            8   C1y C    31.7278  -18.2845
            9   C1a C    30.5432  -17.5936
            10  C1y C    32.8890  -18.9753
            11  C8y C    27.0250  -20.9553
            12  C1x C    28.2154  -18.9288
            13  C1x C    28.1918  -22.9874
            14  C8y C    27.0192  -22.3080
            15  C8x C    25.8521  -20.2760
            16  C8x C    25.8521  -22.9815
            17  C8x C    24.6157  -20.9553
            18  C8y C    24.6095  -22.3080
            19  O1a O    31.6756  -16.8705
            20  O1a O    34.1213  -18.2856
            21  O2a O    23.4184  -23.0140
            22  C1b C    22.2289  -22.3452
            23  C2b C    21.0543  -23.0415
            24  C2a C    19.8411  -22.3594
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22    8  19 1 #Up
            23   10  20 1 #Up
            24   18  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 2


entry: C15444
name: --- - 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one
formula: C20H31FO3
kcf:
ATOM        24
            1   C1y C    29.3575  -20.6928
            2   C1z C    28.1917  -20.0248
            3   C1y C    30.5297  -20.0126
            4   C1x C    29.3391  -22.0895
            5   C1z C    27.0318  -20.7050
            6   C1y C    28.1795  -18.6705
            7   C1z C    30.5356  -18.6584
            8   C1x C    32.8737  -20.0186
            9   C1x C    28.1977  -22.7089
            10  C1y C    27.0318  -22.0409
            11  C1x C    25.8901  -20.0491
            12  C1a C    27.0136  -19.0773
            13  C1x C    29.3515  -17.9904
            14  C1z C    31.7077  -17.9844
            15  C1a C    30.5355  -17.0463
            16  C1x C    32.8737  -18.6705
            17  C1x C    25.8718  -22.7150
            18  C1x C    24.7303  -20.7050
            19  C5x C    24.7303  -22.0409
            20  X   F    28.1855  -21.3424
            21  O5x O    23.4952  -22.7459
            22  O1a O    26.9946  -17.9952
            23  O1a O    31.7147  -16.5900
            24  C1a C    33.0600  -17.6220
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23    2  20 1 #Down
            24   19  21 2
            25    6  22 1 #Up
            26   14  23 1 #Up
            27   14  24 1 #Down


entry: C15445
name: --- - 1'H-5alpha-Cholest-2-eno[3,2-b]indole
formula: C33H49N
kcf:
ATOM        34
            1   C1y C    28.7000  -20.9300
            2   C1y C    27.5800  -21.6300
            3   C1z C    28.7000  -19.6000
            4   C1x C    31.0800  -20.9300
            5   C1y C    26.3900  -20.9300
            6   C1x C    27.5800  -22.9600
            7   C1y C    29.8900  -18.9000
            8   C1x C    27.5800  -18.9000
            9   C1a C    28.7000  -18.2700
            10  C1x C    31.0800  -19.6000
            11  C1z C    25.2000  -21.6300
            12  C1x C    26.3900  -19.6000
            13  C1x C    26.3900  -23.6600
            14  C1c C    29.8900  -17.5700
            15  C1y C    25.2000  -22.9600
            16  C1x C    24.0800  -20.9300
            17  C1a C    25.2000  -20.3000
            18  C1b C    31.0800  -16.8700
            19  C1a C    28.7000  -16.8700
            20  C1x C    24.0800  -23.6600
            21  C8y C    22.8900  -21.6300
            22  C1b C    32.2700  -17.5700
            23  C8y C    22.8900  -22.9600
            24  C1b C    33.5300  -16.8700
            25  C1c C    34.7200  -17.5700
            26  C1a C    35.9100  -16.8700
            27  C1a C    34.7200  -19.1800
            28  C8y C    20.4651  -21.6300
            29  C8y C    20.4651  -22.9600
            30  N4x N    21.6776  -23.6600
            31  C8x C    19.2527  -20.9300
            32  C8x C    18.0403  -21.6300
            33  C8x C    18.0403  -22.9600
            34  C8x C    19.2527  -23.6600
BOND        39
            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   24  25 1
            25   25  26 1
            26   25  27 1
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 2
            31   21  28 1
            32   28  29 2
            33   29  30 1
            34   23  30 1
            35   28  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   29  34 1


entry: C15446
formula: C22H31FO3
name:
--- 
- 6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
- 6beta-Fluorotestosterone propionate

kcf:
ATOM        26
            1   C1y C    29.9630  -21.2488
            2   C1y C    28.7795  -20.5900
            3   C1y C    31.1174  -20.5783
            4   C1x C    29.9688  -22.6014
            5   C1z C    27.6193  -21.2662
            6   C1x C    28.7738  -19.2433
            7   C1z C    31.1757  -19.2374
            8   C1x C    33.4785  -20.5783
            9   C1y C    28.7969  -23.2951
            10  C2y C    27.6368  -22.6188
            11  C1x C    26.4532  -20.6016
            12  C1a C    27.6134  -19.9253
            13  C1x C    29.9397  -18.5670
            14  C1y C    32.2833  -18.5437
            15  C1a C    31.1640  -17.8265
            16  C1x C    33.4611  -19.2257
            17  C2x C    26.4649  -23.3067
            18  C1x C    25.2815  -21.2779
            19  O7a O    32.2776  -17.1328
            20  C5x C    25.2874  -22.6305
            21  O5x O    24.0806  -23.3301
            22  X   F    28.8019  -24.7096
            23  C7a C    33.4901  -16.4328
            24  C1b C    34.6869  -17.1243
            25  O7a O    33.4899  -15.0503
            26  C1a C    35.9125  -16.4166
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25    9  22 1 #Up
            26   19  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15447
formula: C22H31FO3
name:
--- 
- 16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
- 16alpha-Fluorotestosterone propionate

kcf:
ATOM        26
            1   C1y C    29.9630  -21.2488
            2   C1y C    28.7795  -20.5900
            3   C1y C    31.1174  -20.5783
            4   C1x C    29.9688  -22.6014
            5   C1z C    27.6193  -21.2662
            6   C1x C    28.7738  -19.2433
            7   C1z C    31.1757  -19.2374
            8   C1x C    33.4785  -20.5783
            9   C1x C    28.7969  -23.2951
            10  C2y C    27.6368  -22.6188
            11  C1x C    26.4532  -20.6016
            12  C1a C    27.6134  -19.9253
            13  C1x C    29.9397  -18.5670
            14  C1y C    32.2833  -18.5437
            15  C1a C    31.1640  -17.8265
            16  C1y C    33.4611  -19.2257
            17  C2x C    26.4649  -23.3067
            18  C1x C    25.2815  -21.2779
            19  O7a O    32.2776  -17.1328
            20  C5x C    25.2874  -22.6305
            21  O5x O    24.0806  -23.3301
            22  X   F    34.6580  -18.5256
            23  C7a C    33.4901  -16.4328
            24  C1b C    34.6869  -17.1243
            25  O7a O    33.4899  -15.0503
            26  C1a C    35.9125  -16.4166
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   16  22 1 #Down
            26   19  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1


entry: C15448
name: --- - Urethane dimethacrylate - UDMA
formula: C22H34N2O8(R1)(R2)
comment: R1=CH3,R2=H or R1=H,R2=CH3
kcf:
ATOM        34
            1   C1a C    11.8300  -17.3600
            2   C2c C    13.0424  -16.6600
            3   C7a C    14.2549  -17.3600
            4   O7a O    15.4673  -16.6600
            5   C1b C    16.6797  -17.3600
            6   C1b C    17.8922  -16.6600
            7   O7a O    19.1046  -17.3600
            8   C7a C    20.3170  -16.6600
            9   N1b N    21.5295  -17.3600
            10  C1b C    22.7419  -16.6600
            11  C1d C    23.9544  -17.3600
            12  C1b C    25.1668  -16.6600
            13  C1d C    26.3792  -17.3600
            14  C1b C    27.5917  -16.6600
            15  C1b C    28.8041  -17.3600
            16  N1b N    30.0165  -16.6600
            17  C7a C    31.2290  -17.3600
            18  O7a O    32.4414  -16.6600
            19  C1b C    33.6538  -17.3600
            20  C1b C    34.8663  -16.6600
            21  O7a O    36.0787  -17.3600
            22  C7a C    37.2911  -16.6600
            23  C2c C    38.5036  -17.3600
            24  C1a C    39.7160  -16.6600
            25  C2a C    13.0424  -15.2602
            26  O7a O    14.2549  -18.7598
            27  O7a O    20.3170  -15.2601
            28  O7a O    31.2290  -18.7600
            29  O7a O    37.2911  -15.2601
            30  C2a C    38.5036  -18.7600
            31  C1a C    23.9544  -18.7599
            32  C1a C    26.3792  -18.7600
            33  Z   R#   23.9544  -15.9600
            34  Z   R#   26.3792  -15.9600
BOND        33
            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
            13   13  14 1
            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   22  23 1
            23   23  24 1
            24    2  25 2
            25    3  26 2
            26    8  27 2
            27   17  28 2
            28   22  29 2
            29   23  30 2
            30   11  31 1
            31   13  32 1
            32   11  33 1
            33   13  34 1


entry: C15449
name: --- - trans-1,2-Diphenylcyclobutane
formula: C16H16
kcf:
ATOM        16
            1   C1x C    28.1052  -18.1644
            2   C1y C    28.1052  -19.5616
            3   C1y C    29.5025  -19.5616
            4   C1x C    29.5025  -18.1644
            5   C8x C    24.4723  -20.2603
            6   C8x C    24.4723  -21.6575
            7   C8x C    25.6600  -22.3562
            8   C8x C    26.9175  -21.6575
            9   C8y C    26.9175  -20.2603
            10  C8x C    25.6600  -19.5616
            11  C8x C    33.1354  -20.2603
            12  C8x C    33.1354  -21.6575
            13  C8x C    31.9477  -22.3562
            14  C8x C    30.6901  -21.6575
            15  C8y C    30.6901  -20.2603
            16  C8x C    31.9477  -19.5616
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    2   9 1 #Down
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    3  15 1 #Up


entry: C15450
name: --- - S 1033 - (5Z,9alpha,11alpha,13E)-9,11-Dihydroxyprosta-5,13-dien-1-oic acid monosodium salt
formula: C20H33O4. Na
kcf:
ATOM        25
            1   C1y C    24.9659  -17.0450
            2   C1y C    24.9659  -15.6420
            3   C1y C    23.6315  -15.2084
            4   C1x C    22.8068  -16.3435
            5   C1y C    23.6315  -17.4786
            6   C1b C    26.1809  -14.9404
            7   C2b C    27.3961  -15.6420
            8   C2b C    28.7991  -15.6420
            9   C1b C    30.0393  -14.9404
            10  C1b C    31.2545  -15.6420
            11  C1b C    32.4695  -14.9404
            12  C6a C    33.6846  -15.6420
            13  O0  O    34.8997  -14.9404 #-
            14  O6a O    33.6846  -16.9748
            15  C2b C    26.1809  -17.7465
            16  C2b C    27.3961  -17.0450
            17  C1b C    28.6111  -17.7465
            18  C1b C    29.8262  -17.0450
            19  C1b C    31.0413  -17.7465
            20  C1b C    32.2564  -17.0450
            21  C1b C    33.4714  -17.7465
            22  C1a C    34.6865  -17.0450
            23  O1a O    23.2017  -13.8859
            24  O1a O    23.2017  -18.8010
            25  Z   Na   36.8900  -14.9800 #+
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15    1  15 1 #Up
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    3  23 1 #Down
            24    5  24 1 #Down


entry: C15451
name: --- - Hinokitiol glucoside - beta-Thujaplicin 2-O-beta-D-glucoside
formula: C16H22O7
kcf:
ATOM        23
            1   C2y C     8.7500  -14.7700
            2   C2x C    10.0100  -14.1400
            3   C2x C     7.4900  -14.1400
            4   C1c C     8.7500  -16.1700
            5   C2y C    10.2900  -12.8100
            6   C2x C     7.1400  -12.7400
            7   C1a C     7.5600  -16.8700
            8   C1a C     9.9400  -16.8700
            9   C5x C     9.4500  -11.6900
            10  O2a O    11.6900  -12.4600
            11  C2x C     8.0500  -11.6900
            12  O5x O    10.0800  -10.4300
            13  C1y C    12.6700  -13.5100
            14  C1y C    12.2500  -14.8400
            15  C1y C    13.1600  -15.8900
            16  C1y C    14.5600  -15.5400
            17  C1y C    14.9800  -14.2100
            18  O2x O    14.0000  -13.1600
            19  O1a O    10.8500  -15.1200
            20  O1a O    12.7400  -17.2200
            21  O1a O    15.4700  -16.5900
            22  C1b C    16.3100  -13.8600
            23  O1a O    17.2900  -14.9100
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 2
            12    9  11 1
            13   13  10 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   15  20 1 #Down
            22   16  21 1 #Up
            23   17  22 1 #Down
            24   22  23 1


entry: C15452
name: --- - 4,4'-Diaminostilbene dihydrochloride
formula: C14H14N2. 2HCl
kcf:
ATOM        18
            1   C8y C    24.4987  -17.7323
            2   C8x C    24.4987  -19.1333
            3   C8x C    25.7158  -19.8374
            4   C8y C    26.9256  -19.1333
            5   C8x C    26.9256  -17.7323
            6   C8x C    25.7158  -17.0355
            7   C2b C    28.1405  -19.8364
            8   C2b C    29.3540  -19.1314
            9   C8y C    30.5687  -19.8347
            10  C8x C    30.5677  -21.2306
            11  C8x C    31.7823  -21.9268
            12  C8y C    32.9890  -21.2287
            13  C8x C    32.9880  -19.8280
            14  C8x C    31.7803  -19.1248
            15  N1a N    23.2898  -17.0314
            16  N1a N    34.1959  -21.9245
            17  X   Cl   27.4061  -22.7909
            18  X   Cl   27.4061  -22.7909
BOND        17
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 2
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    4   7 1
            12    1   2 1
            13    7   8 2
            14    2   3 2
            15    8   9 1
            16    1  15 1
            17   12  16 1


entry: C15453
formula: C19H22O3
name:
--- 
- Doisynoestrol
- cis-1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2- phenanthrenecarboxylic acid

kcf:
ATOM        22
            1   C8x C    11.7600  -18.9000
            2   C8y C    11.7600  -20.3000
            3   C8x C    12.9724  -21.0000
            4   C8y C    14.1849  -20.3000
            5   C8y C    14.1849  -18.9000
            6   C8x C    12.9724  -18.2000
            7   C8x C    15.3973  -21.0000
            8   C8x C    16.6097  -20.3000
            9   C8y C    16.6097  -18.9000
            10  C8y C    15.3973  -18.2000
            11  C1y C    17.8222  -18.2000
            12  C1z C    17.8222  -16.8000
            13  C1x C    16.6097  -16.1000
            14  C1x C    15.3973  -16.8000
            15  C1b C    19.0553  -18.9122
            16  C1a C    20.2615  -18.2160
            17  C6a C    19.0553  -16.0878
            18  O6a O    20.2615  -16.7840
            19  O6a O    19.0550  -14.7001
            20  C1a C    17.8222  -15.4000
            21  O2a O    10.5476  -21.0000
            22  C1a C     9.3521  -20.3096
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 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1 #Up
            18   15  16 1
            19   12  17 1 #Up
            20   17  18 1
            21   17  19 2
            22   12  20 1 #Down
            23    2  21 1
            24   21  22 1


entry: C15454
name: --- - Hexestrol monomethyl ether - (R*,S*)-4-[1-Ethyl-2-(4-methoxyphenyl)butyl]phenol
formula: C19H24O2
kcf:
ATOM        21
            1   C8x C    31.8734  -23.7404
            2   C8y C    33.0059  -23.0177
            3   C8x C    33.0496  -21.6126
            4   C8x C    31.8246  -20.9361
            5   C8y C    30.6222  -21.6588
            6   C8x C    30.5748  -23.0580
            7   C1c C    29.4058  -20.9829
            8   C1c C    29.4295  -19.5830
            9   C8y C    28.2101  -18.9023
            10  C8x C    28.1900  -17.5059
            11  C8x C    26.9707  -16.8252
            12  C8y C    25.7716  -17.5407
            13  C8x C    25.7917  -18.9370
            14  C8x C    27.0109  -19.6179
            15  C1b C    30.6335  -18.8629
            16  C1b C    28.2023  -21.7041
            17  O1a O    24.5466  -16.8568
            18  C1a C    31.8590  -19.5456
            19  C1a C    26.9761  -21.0227
            20  O2a O    34.2539  -23.7274
            21  C1a C    35.4427  -23.0305
BOND        22
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   7 1
            11    8  15 1 #Up
            12    1   2 2
            13    7  16 1 #Down
            14    7   8 1
            15   12  17 1
            16    2   3 1
            17    8   9 1
            18   15  18 1
            19    3   4 2
            20   16  19 1
            21    2  20 1
            22   20  21 1


entry: C15455
name: --- - Sodium molybdate - Sodium molybdate(VI)
formula: MoO4. 2Na
kcf:
ATOM        7
            1   Z   Mo   23.8000  -16.1000
            2   O0  O    23.8000  -14.4900
            3   O0  O    22.2600  -16.1000
            4   O0  O    23.8000  -17.7100 #-
            5   O0  O    25.7600  -16.1000 #-
            6   Z   Na   27.3000  -19.5300 #+
            7   Z   Na   27.3000  -19.5300 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1


entry: C15456
name: --- - 11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone
formula: C19H24O4
kcf:
ATOM        23
            1   C1y C    29.3575  -20.6928
            2   C1y C    28.1917  -20.0248
            3   C1y C    30.5297  -20.0126
            4   C1x C    29.3391  -22.0895
            5   C1z C    27.0318  -20.7050
            6   C1y C    28.1795  -18.6705
            7   C1z C    30.5356  -18.6584
            8   C1x C    28.1977  -22.7089
            9   C2y C    27.0318  -22.0409
            10  C2x C    25.8901  -20.0491
            11  C1a C    27.0136  -19.0773
            12  C1x C    29.3515  -17.9904
            13  C1a C    30.5355  -17.0463
            14  C2x C    25.8718  -22.7150
            15  C2x C    24.7303  -20.7050
            16  C5x C    24.7303  -22.0409
            17  O1a O    26.9946  -17.9952
            18  O5x O    23.4952  -22.7459
            19  C1x C    31.7391  -20.7179
            20  C1x C    32.9545  -20.0232
            21  C7x C    32.9604  -18.6690
            22  O7x O    31.7511  -17.9637
            23  O7x O    34.1739  -17.9754
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   10  15 2
            15   14  16 1
            16    7  12 1
            17    8   9 1
            18   15  16 1
            19    6  17 1 #Up
            20   16  18 2
            21    3  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    7  22 1
            26   21  23 2


entry: C15457
name: --- - trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane - trans-4-Methoxy-4'-nitrostilbene oxide
formula: C15H13NO4
kcf:
ATOM        20
            1   C1y C    16.0300  -15.0500
            2   C1y C    17.4300  -15.0500
            3   O2x O    16.7300  -13.8376
            4   C8y C    14.8176  -15.7500
            5   C8y C    18.6424  -15.7500
            6   C8x C    13.6052  -15.0500
            7   C8x C    12.3927  -15.7500
            8   C8y C    12.3927  -17.1500
            9   C8x C    13.6052  -17.8500
            10  C8x C    14.8176  -17.1500
            11  C8x C    18.6424  -17.1500
            12  C8x C    19.8548  -17.8500
            13  C8y C    21.0673  -17.1500
            14  C8x C    21.0673  -15.7500
            15  C8x C    19.8548  -15.0500
            16  N2b N    22.2818  -17.8512 #+
            17  O2a O    11.1782  -17.8512
            18  C1a C     9.9817  -17.1602
            19  O0  O    23.4783  -17.1602 #-
            20  O3a O    22.2818  -19.2498
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   3 1
            4     1   4 1 #Down
            5     2   5 1 #Up
            6     4   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12    5  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    5  15 1
            18   13  16 1
            19    8  17 1
            20   17  18 1
            21   16  19 1
            22   16  20 2


entry: C15458
name: --- - (alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol
formula: C22H23NO2
kcf:
ATOM        25
            1   C8y C    25.5500  -19.9500
            2   C8x C    25.5500  -21.3500
            3   C8x C    26.7624  -22.0500
            4   C8y C    27.9749  -21.3500
            5   C8x C    27.9749  -19.9500
            6   C8x C    26.7624  -19.2500
            7   C1d C    24.3376  -19.2500
            8   C1c C    23.1421  -19.9404
            9   C8y C    21.9547  -19.2549
            10  N5x N    21.9546  -17.8502
            11  C8x C    20.7421  -17.1503
            12  C8x C    19.5297  -17.8504
            13  C8x C    19.5299  -19.2551
            14  C8x C    20.7424  -19.9550
            15  C8y C    23.1420  -21.3497
            16  C8x C    21.9506  -22.0378
            17  C8x C    21.9507  -23.4378
            18  C8x C    23.1632  -24.1376
            19  C8x C    24.3547  -23.4496
            20  C8x C    24.3545  -22.0496
            21  O2a O    29.2060  -22.0610
            22  C1a C    30.4112  -21.3653
            23  C1b C    25.5500  -18.5500
            24  O1a O    23.6376  -17.7576
            25  C1a C    25.5500  -17.1500
BOND        27
            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
            16    8  15 1 #Up
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    4  21 1
            24   21  22 1
            25    7  23 1 #Up
            26    7  24 1 #Down
            27   23  25 1


entry: C15459
formula: C20H28O4
name:
--- 
- 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone

kcf:
ATOM        24
            1   C1y C    29.3575  -20.6928
            2   C1y C    28.1917  -20.0248
            3   C1y C    30.5297  -20.0126
            4   C1x C    29.3391  -22.0895
            5   C1z C    27.0318  -20.7050
            6   C1x C    28.1795  -18.6705
            7   C1z C    30.5356  -18.6584
            8   C1x C    28.1977  -22.7089
            9   C1y C    27.0318  -22.0409
            10  C1x C    25.8901  -20.0491
            11  C1a C    27.0136  -19.0773
            12  C1x C    29.3515  -17.9904
            13  C1a C    30.5355  -17.0463
            14  C1x C    25.8718  -22.7150
            15  C2y C    24.7303  -20.7050
            16  C5x C    24.7303  -22.0409
            17  C2b C    23.5126  -19.9945
            18  O1a O    22.2917  -20.6919
            19  O5x O    23.4952  -22.7459
            20  C1x C    31.7391  -20.7179
            21  C1x C    32.9545  -20.0232
            22  C7x C    32.9604  -18.6690
            23  O7x O    31.7511  -17.9637
            24  O7x O    34.1739  -17.9754
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   14  16 1
            16    7  12 1
            17    8   9 1
            18   15  16 1
            19   15  17 2
            20   17  18 1
            21   16  19 2
            22    3  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26    7  23 1
            27   22  24 2


entry: C15460
name: --- - 17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    29.3575  -20.6928
            2   C2y C    28.1917  -20.0248
            3   C1y C    30.5297  -20.0126
            4   C1x C    29.3391  -22.0895
            5   C1z C    27.0318  -20.7050
            6   C2x C    28.1795  -18.6705
            7   C1z C    30.5356  -18.6584
            8   C1x C    32.8737  -20.0186
            9   C1x C    28.1977  -22.7089
            10  C1y C    27.0318  -22.0409
            11  C1x C    25.8901  -20.0491
            12  C1a C    27.0136  -19.0773
            13  C1x C    29.3515  -17.9904
            14  C1z C    31.7077  -17.9844
            15  C1a C    30.5355  -17.0463
            16  C1x C    32.8737  -18.6705
            17  C1x C    25.8718  -22.7150
            18  C1x C    24.7303  -20.7050
            19  C5x C    24.7303  -22.0409
            20  O5x O    23.4952  -22.7459
            21  O1a O    31.7147  -16.5900
            22  C1a C    33.0600  -17.6220
BOND        25
            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     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
            23   19  20 2
            24   14  21 1 #Up
            25   14  22 1 #Down


entry: C15461
formula: C27H32O6
name:
--- 
- 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate

kcf:
ATOM        33
            1   C1x C    13.3700  -17.0100
            2   C1y C    13.3700  -18.4100
            3   C1x C    14.5824  -19.1100
            4   C1z C    15.7949  -18.4100
            5   C1z C    15.7949  -17.0100
            6   C1x C    14.5824  -16.3100
            7   C1y C    17.0073  -19.1100
            8   C1y C    18.2197  -18.4100
            9   C1z C    18.2197  -17.0100
            10  C2y C    17.0073  -16.3100
            11  C1y C    19.4322  -16.3100
            12  C1z C    19.4322  -14.9100
            13  C1x C    18.2197  -14.2100
            14  C2x C    17.0073  -14.9100
            15  C1x C    21.8570  -16.3100
            16  C1x C    21.8570  -14.9100
            17  C1y C    20.6446  -14.2100
            18  C5a C    20.6446  -12.8100
            19  O7a O    12.1576  -19.1100
            20  C1a C    21.8611  -12.1077
            21  O5a O    19.4362  -12.1123
            22  C7a C    10.9621  -18.4196
            23  C1a C     9.7747  -19.1051
            24  O7a O    10.9620  -17.0103
            25  C1a C    19.4322  -13.5100
            26  C2x C    16.3260  -17.4890
            27  C2x C    17.2397  -17.0100
            28  C7x C    17.2984  -20.4794
            29  O7x O    18.6907  -20.6257
            30  C7x C    19.2601  -19.3468
            31  O7x O    16.3425  -21.5406
            32  O7x O    20.6250  -19.0565
            33  C1a C    15.7949  -15.6100
BOND        38
            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 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22    2  19 1
            23   18  20 1
            24   18  21 2
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   12  25 1
            29    4  26 1
            30    9  27 1
            31   26  27 2
            32    7  28 1
            33   28  29 1
            34   29  30 1
            35    8  30 1
            36   28  31 2
            37   30  32 2
            38    5  33 1


entry: C15462
name: --- - cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid
formula: C15H19NO3
kcf:
ATOM        19
            1   C8x C    24.5410  -21.3208
            2   C8y C    24.5410  -22.7238
            3   C8x C    25.7559  -23.4253
            4   C8y C    26.9710  -22.7238
            5   C8y C    26.9710  -21.3208
            6   C8x C    25.7559  -20.6193
            7   C1x C    28.1860  -23.4253
            8   C1x C    29.4010  -22.7238
            9   N1y N    29.4010  -21.3208
            10  C1y C    28.1860  -20.6193
            11  C1x C    30.6161  -20.6193
            12  C1y C    30.6161  -19.2163
            13  C1x C    29.4010  -18.5148
            14  C1x C    28.1860  -19.2163
            15  C6a C    31.8518  -18.5026
            16  O6a O    33.0605  -19.2003
            17  O6a O    31.8515  -17.1120
            18  O2a O    23.3260  -23.4253
            19  C1a C    22.1279  -22.7334
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1 #Up
            18   15  16 1
            19   15  17 2
            20    2  18 1
            21   18  19 1


entry: C15463
name: --- - (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol
formula: C18H21FO
kcf:
ATOM        20
            1   C8x C    31.2617  -23.7144
            2   C8y C    32.4591  -22.9947
            3   C8x C    32.5027  -21.5956
            4   C8x C    31.2131  -20.9219
            5   C8y C    30.0158  -21.6416
            6   C8x C    30.0386  -23.0349
            7   C1c C    28.8745  -20.9685
            8   C1c C    28.8281  -19.5745
            9   C8y C    27.6138  -18.8967
            10  C8x C    27.5938  -17.5061
            11  C8x C    26.3796  -16.8283
            12  C8y C    25.1855  -17.5408
            13  C8x C    25.2055  -18.9312
            14  C8x C    26.4197  -19.6092
            15  C1b C    30.0270  -18.8574
            16  C1b C    27.6061  -21.6867
            17  O1a O    23.9656  -16.8598
            18  X   F    33.6815  -23.6713
            19  C1a C    31.2474  -19.5373
            20  C1a C    26.3850  -21.0081
BOND        21
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   7 1
            11    8  15 1 #Up
            12    1   2 2
            13    7  16 1 #Down
            14    7   8 1
            15   12  17 1
            16    2   3 1
            17    2  18 1
            18    8   9 1
            19   15  19 1
            20    3   4 2
            21   16  20 1


entry: C15464
name: --- - (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone
formula: C17H30O
kcf:
ATOM        18
            1   C1x C    13.9300  -16.3800
            2   C1x C    15.3300  -16.3800
            3   C1y C    15.7626  -15.0485
            4   C2x C    14.6300  -14.2256
            5   C2x C    13.4974  -15.0485
            6   C1b C    16.9624  -14.3500
            7   C1b C    18.1749  -15.0500
            8   C1b C    19.3873  -14.3500
            9   C1b C    20.5997  -15.0500
            10  C5a C    21.8122  -14.3500
            11  C1a C    23.0246  -15.0500
            12  O5a O    21.8122  -12.9503
            13  C1b C    16.9624  -14.3500
            14  C1b C    18.1749  -15.0500
            15  C1b C    16.9624  -14.3500
            16  C1b C    18.1749  -15.0500
            17  C1b C    16.9624  -14.3500
            18  C1b C    18.1749  -15.0500
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10    3   6 1
            11    6   7 1
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18   8 1


entry: C15465
name: --- - 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester
formula: C17H30O3
kcf:
ATOM        20
            1   C1x C    24.4609  -21.9966
            2   C1x C    25.8712  -21.9966
            3   C1y C    26.3069  -20.6553
            4   C1y C    25.1660  -19.8264
            5   C1y C    24.0252  -20.6553
            6   C1b C    27.5155  -19.9517
            7   C1b C    28.7369  -20.6568
            8   C1b C    29.9581  -19.9517
            9   C1b C    31.1794  -20.6568
            10  C7a C    32.4008  -19.9517
            11  O7a O    33.6220  -20.6568
            12  O7a O    32.4008  -18.5418
            13  O2x O    24.0252  -19.2461
            14  C1a C    34.8207  -19.9646
            15  C1b C    27.5155  -19.9517
            16  C1b C    28.7369  -20.6568
            17  C1b C    27.5155  -19.9517
            18  C1b C    28.7369  -20.6568
            19  C1b C    27.5155  -19.9517
            20  C1b C    28.7369  -20.6568
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10    5  13 1
            11    4  13 1
            12   11  14 1
            13    3   6 1
            14    6   7 1
            15    7  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20   8 1


entry: C15466
name: --- - N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid
formula: C17H11NO5
kcf:
ATOM        23
            1   C8x C    24.0608  -21.0648
            2   C8x C    24.0608  -22.4600
            3   C8x C    25.2468  -23.1576
            4   C8y C    26.4328  -22.4600
            5   C8y C    26.4328  -21.0648
            6   C8x C    25.2468  -20.3671
            7   C8y C    27.6188  -23.1576
            8   O7x O    28.8744  -22.4600
            9   C8y C    28.8744  -21.0648
            10  C8y C    27.6188  -20.3671
            11  C8x C    30.0604  -20.3671
            12  C8y C    30.0604  -18.9719
            13  C8x C    28.8744  -18.2742
            14  C8x C    27.6188  -18.9719
            15  O7x O    27.6188  -24.5528
            16  N1b N    31.2522  -18.2897
            17  C5a C    32.4295  -18.9751
            18  C2b C    33.6319  -18.2866
            19  O5a O    32.4244  -20.3699
            20  C2b C    34.8108  -18.9729
            21  C6a C    34.8058  -20.3699
            22  O6a O    33.5790  -21.0725
            23  O6a O    36.0039  -21.0674
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 2
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 2
            23   20  21 1
            24   21  22 2
            25   21  23 1


entry: C15467
name: --- - 6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone
formula: C22H30O3
kcf:
ATOM        25
            1   C1y C    29.1040  -21.5854
            2   C1y C    27.9622  -20.9432
            3   C1y C    30.2458  -20.9432
            4   C1x C    29.1040  -22.8700
            5   C1z C    26.8917  -21.5854
            6   C1x C    27.9622  -19.6586
            7   C1z C    30.2458  -19.6586
            8   C1x C    32.5294  -20.9432
            9   C1y C    27.9622  -23.5123
            10  C1z C    26.8917  -22.8700
            11  C1x C    25.7499  -20.9432
            12  C1a C    26.8203  -20.0868
            13  C1x C    29.1040  -19.0164
            14  C1z C    31.3876  -18.9449
            15  C1x C    32.5294  -19.6586
            16  C1x C    25.7499  -23.5836
            17  C1x C    24.6080  -21.5854
            18  C1y C    24.6080  -22.8700
            19  C1a C    29.4608  -18.3027
            20  C2x C    30.6027  -16.7327
            21  C2x C    30.1744  -18.0885
            22  O7x O    32.4581  -18.0885
            23  C7x C    32.0299  -16.7327
            24  O7x O    32.8736  -15.5815
            25  O1a O    28.0108  -24.9087
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   18  16 1
            18    7  13 1
            19    9  10 1
            20   14  15 1
            21   17  18 1
            22    7  19 1 #Up
            23   20  21 2
            24   14  21 1 #Down
            25   14  22 1 #Up
            26   22  23 1
            27   20  23 1
            28   23  24 2
            29   18  10 1
            30    9  25 1 #Up


entry: C15468
name: --- - 3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol
formula: C21H30O2
kcf:
ATOM        23
            1   C1y C    28.9970  -21.6406
            2   C1y C    27.8783  -21.0054
            3   C1y C    30.1043  -20.9937
            4   C1x C    28.9737  -22.9109
            5   C1z C    26.7828  -21.6523
            6   C1x C    27.8724  -19.7234
            7   C1z C    30.1043  -19.7118
            8   C1x C    32.3304  -20.9996
            9   C1y C    27.8900  -23.5519
            10  C1z C    26.7828  -22.9226
            11  C1x C    25.6815  -21.0230
            12  C1a C    26.7652  -20.1780
            13  C1x C    28.9854  -19.0767
            14  C1z C    31.2289  -19.0708
            15  C1x C    32.3361  -19.7177
            16  C1x C    25.6815  -23.5636
            17  C1x C    24.5976  -21.6523
            18  O1a O    31.2289  -17.8121
            19  C1y C    24.5976  -22.9226
            20  C1a C    30.1043  -18.3118
            21  O1a O    27.8900  -24.9519
            22  C3b C    32.5812  -18.7085
            23  C3a C    33.9335  -18.3461
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19    7  13 1
            20    9  10 1
            21   14  15 1
            22   17  19 1
            23    7  20 1 #Up
            24   19  10 1
            25    9  21 1 #Up
            26   14  22 1 #Down
            27   22  23 3


entry: C15474
name: --- - Tropolone
formula: C7H6O2
kcf:
ATOM        9
            1   C2x C    35.2742  -18.7137
            2   C5x C    36.5405  -18.1262
            3   C2y C    37.7974  -18.7442
            4   C2x C    38.0940  -20.1023
            5   C2x C    34.9493  -20.0847
            6   C2x C    37.2169  -21.1968
            7   C2x C    35.8156  -21.1850
            8   O5x O    36.5563  -16.7301
            9   O1a O    38.8935  -17.8858
BOND        9
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     2   8 2
            9     3   9 1


entry: C15475
name: --- - U 0521
formula: C10H12O3
kcf:
ATOM        13
            1   C8y C    23.8000  -16.5900
            2   C8x C    23.8000  -17.9900
            3   C8y C    25.0124  -18.6900
            4   C8y C    26.2249  -17.9900
            5   C8x C    26.2249  -16.5900
            6   C8x C    25.0124  -15.8900
            7   O1a O    27.4560  -18.7010
            8   C5a C    22.5876  -15.8900
            9   C1c C    21.3921  -16.5804
            10  C1a C    20.2047  -15.8949
            11  C1a C    21.3920  -17.9897
            12  O5a O    22.5875  -14.4902
            13  O1a O    25.0124  -20.0898
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     1   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    8  12 2
            13    3  13 1


entry: C15476
name: --- - Norselegiline
formula: C12H15N
kcf:
ATOM        13
            1   C8y C    20.5092  -18.4508
            2   C1b C    21.7110  -17.7506
            3   C8x C    20.5092  -19.8511
            4   C8x C    19.3015  -17.7506
            5   C1c C    22.9247  -18.4391
            6   C8x C    19.3015  -20.5570
            7   C8x C    18.0820  -18.4508
            8   N1b N    22.9304  -19.8451
            9   C1a C    24.1382  -17.7389
            10  C8x C    18.0820  -19.8511
            11  C1b C    24.1382  -20.5336
            12  C3b C    25.3518  -19.8277
            13  C3a C    26.5667  -19.1389
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 3
            13    7  10 2


entry: C15477
name: --- - CGP 28014
formula: C12H19N3O
kcf:
ATOM        16
            1   C8y C    24.8992  -20.1410
            2   C8x C    24.8992  -21.5396
            3   C8x C    26.1104  -22.2389
            4   C8x C    27.3217  -21.5396
            5   C8y C    27.3217  -20.1410
            6   N4x N    26.1104  -19.4417
            7   O5x O    28.5515  -19.4307
            8   N2b N    23.6881  -19.4417
            9   C2b C    22.4768  -20.1410
            10  N1c N    21.2656  -19.4417
            11  C1b C    20.0545  -20.1410
            12  C1b C    18.8432  -19.4417
            13  C1a C    17.6320  -20.1410
            14  C1b C    21.2656  -18.0431
            15  C1b C    20.0524  -17.3427
            16  C1a C    20.0524  -15.9455
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  14 1
            15   14  15 1
            16   15  16 1


entry: C15478
name: --- - D-Fucosamine - 2-Amino-2,6-dideoxy-D-galactose
formula: C6H13NO4
kcf:
ATOM        11
            1   C1y C    34.7900  -21.2100
            2   C1y C    36.0024  -20.5100
            3   C1y C    36.0024  -19.1100
            4   O2x O    34.7900  -18.4100
            5   C1y C    33.5776  -19.1100
            6   C1y C    33.5776  -20.5100
            7   O1a O    37.1979  -18.4196
            8   N1a N    37.1979  -21.2004
            9   O1a O    34.7900  -22.6100
            10  O1a O    32.3821  -21.2004
            11  C1a C    32.3821  -18.4196
BOND        11
            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     3   7 1 #Either
            8     2   8 1 #Down
            9     1   9 1 #Up
            10    6  10 1 #Up
            11    5  11 1 #Up


entry: C15479
name: --- - D-Quinovosamine - 2-Amino-2,6-dideoxy-D-glucose
formula: C6H13NO4
kcf:
ATOM        11
            1   C1y C    36.5342  -24.8781
            2   C1y C    35.3158  -24.1752
            3   C1y C    37.7583  -24.1752
            4   O1a O    36.5342  -26.2780
            5   C1y C    35.3158  -22.7694
            6   O1a O    34.1209  -24.8781
            7   C1y C    37.7583  -22.7694
            8   N1a N    38.9708  -24.8781
            9   O2x O    36.5342  -22.0782
            10  C1a C    34.1209  -22.0782
            11  O1a O    38.9708  -22.0782
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1


entry: C15480
name: --- - N-Acetyl-D-fucosamine - 2-Acetamido-2,6-dideoxy-D-galactose
formula: C8H15NO5
kcf:
ATOM        14
            1   C1y C    36.5771  -24.8880
            2   C1y C    37.7957  -24.1844
            3   C1y C    37.7957  -22.7773
            4   O2x O    36.5771  -22.0737
            5   C1y C    35.3585  -22.7773
            6   C1y C    35.3585  -24.1844
            7   O1a O    38.9972  -22.0834
            8   N1b N    38.9731  -24.8738
            9   O1a O    36.5771  -26.2951
            10  O1a O    34.1569  -24.8783
            11  C1a C    34.1569  -22.0834
            12  C5a C    40.2987  -25.3474
            13  O5a O    40.5525  -26.7406
            14  C1a C    41.3841  -24.4250
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     3   7 1 #Either
            8     2   8 1 #Down
            9     1   9 1 #Up
            10    6  10 1 #Up
            11    5  11 1 #Up
            12    8  12 1
            13   12  13 2
            14   12  14 1


entry: C15481
name: --- - N-Acetyl-D-quinovosamine - 2-Acetamido-2,6-dideoxy-D-glucose
formula: C8H15NO5
kcf:
ATOM        14
            1   C1y C    36.5338  -24.8779
            2   C1y C    35.3155  -24.1750
            3   C1y C    37.7579  -24.1750
            4   O1a O    36.5338  -26.2777
            5   C1y C    35.3155  -22.7692
            6   O1a O    34.1206  -24.8779
            7   C1y C    37.7579  -22.7692
            8   N1b N    38.9610  -24.8321
            9   O2x O    36.5338  -22.0780
            10  C1a C    34.1206  -22.0780
            11  O1a O    38.9704  -22.0780
            12  C5a C    39.7470  -26.0277
            13  O5a O    39.1337  -27.2480
            14  C1a C    41.1591  -25.9462
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1
            12    8  12 1
            13   12  13 2
            14   12  14 1


entry: C15482
name: --- - Bacitracin A
formula: C66H103N17O16S
kcf:
ATOM        100
            1   N1b N    15.1275  -15.7425
            2   C1c C    16.3104  -15.0554
            3   C5a C    17.5004  -15.7354
            4   N1b N    18.6834  -15.0484
            5   C1c C    19.8734  -15.7284
            6   C5a C    21.0634  -15.0412
            7   N1b N    22.2462  -15.7212
            8   C1c C    23.4362  -15.0341
            9   C5a C    24.6191  -15.7141
            10  N1b N    26.0216  -14.9775
            11  C1y C    27.8279  -15.8134
            12  C5x C    28.9896  -14.9562
            13  N1x N    30.4487  -15.6504
            14  C1y C    31.7662  -14.7509
            15  C5x C    33.0200  -15.5159
            16  N1x N    34.2666  -14.6800
            17  C1y C    35.7259  -15.5725
            18  C1c C    36.9087  -14.8854
            19  C1b C    16.3073  -13.6812
            20  C1c C    17.4992  -12.9916
            21  C1a C    17.4677  -11.5973
            22  C1a C    18.7153  -12.9888
            23  O5a O    17.5034  -17.1096
            24  C1b C    19.8764  -17.1025
            25  O5a O    21.0603  -13.6671
            26  C1c C    23.4332  -13.6600
            27  C1b C    24.6251  -12.9703
            28  C1a C    22.4011  -12.6427
            29  C1a C    24.6218  -11.5960
            30  O5x O    28.9228  -13.4191
            31  C1b C    31.7773  -13.5325
            32  C1b C    32.9692  -12.8428
            33  C1b C    32.9661  -11.4685
            34  N1a N    31.7712  -10.7841
            35  C1b C    38.1030  -15.5710
            36  C1a C    36.9070  -13.5112
            37  C1a C    39.2954  -14.8825
            38  C5x C    35.7359  -16.6987
            39  N1x N    34.5796  -17.7427
            40  O5x O    37.2567  -17.2557
            41  O5x O    33.0234  -16.8387
            42  C1y C    35.7374  -18.9276
            43  C5x C    35.7354  -20.2458
            44  C1b C    37.0073  -18.2383
            45  C8y C    38.2019  -18.9230
            46  C8x C    39.3870  -18.2337
            47  C8x C    38.2046  -20.2971
            48  C8x C    39.3921  -20.9821
            49  C8x C    40.5843  -20.2927
            50  C8x C    40.5816  -18.9184
            51  N1x N    36.7940  -20.9824
            52  O5x O    34.4131  -20.6592
            53  C1y C    36.7919  -22.1129
            54  C1b C    38.1375  -22.1149
            55  C5x C    36.0859  -22.8223
            56  C8y C    38.6477  -23.0011
            57  N1x N    35.5105  -24.3125
            58  C1y C    33.6497  -24.3435
            59  O5x O    35.1834  -21.8873
            60  C5x C    33.2075  -23.0897
            61  C1b C    32.7412  -25.3237
            62  O5x O    34.1301  -22.3291
            63  C1y C    30.9341  -23.3712
            64  C5x C    29.7604  -22.6018
            65  C1b C    30.9372  -24.6887
            66  C5a C    30.0358  -25.3856
            67  N1a N    30.0317  -26.8448
            68  O5a O    28.7134  -24.6304
            69  C1x C    27.8097  -17.2584
            70  C1x C    29.0617  -17.7356
            71  N1x N    31.9123  -22.4672
            72  O5a O    24.6227  -17.0865
            73  C1x C    29.0604  -19.0575
            74  C1x C    30.2362  -19.5462
            75  N1x N    30.2362  -21.0762
            76  O5x O    28.1580  -22.5291
            77  N5x N    38.2427  -24.1901
            78  C8x C    39.3702  -24.9810
            79  N4x N    40.4692  -24.1514
            80  C8x C    39.9777  -23.0375
            81  C6a C    32.6729  -26.6366
            82  O6a O    31.9130  -27.4128
            83  O6a O    33.8533  -27.3338
            84  C1b C    18.6846  -17.7922
            85  C6a C    18.6762  -19.1637
            86  O6a O    19.9008  -20.0068
            87  O6a O    17.4007  -20.0136
            88  C5a C    14.0189  -15.1997
            89  N1a N     8.0016  -15.7637
            90  C1c C     9.1916  -15.0766
            91  C1c C     9.1886  -13.7025
            92  C1a C    10.3733  -13.0128
            93  C1b C     7.9936  -13.0181
            94  C1a C     7.9906  -11.6440
            95  S2x S    11.5646  -15.0696
            96  C2y C    10.3753  -15.7488
            97  N2x N    10.7952  -17.2985
            98  C1x C    12.3874  -17.3002
            99  C1y C    12.7540  -15.7517
            100 O5a O    14.0492  -13.8259
BOND        103
            1     6  25 2
            2    46  50 2
            3    12  13 1
            4    43  51 1
            5     8  26 1 #Up
            6    43  52 2
            7     6   7 1
            8    51  53 1
            9    26  27 1
            10   53  54 1 #Up
            11   13  14 1
            12   53  55 1
            13   26  28 1
            14   54  56 1
            15    3   4 1
            16   55  57 1
            17   27  29 1
            18   57  58 1
            19    9  72 2
            20   55  59 2
            21   14  15 1
            22   58  60 1
            23   12  30 2
            24   58  61 1 #Down
            25    7   8 1
            26   60  62 2
            27   60  71 1
            28   14  31 1 #Down
            29   71  63 1
            30   15  16 1
            31   31  32 1
            32   63  65 1 #Up
            33   65  66 1
            34   32  33 1
            35   66  67 1
            36   16  17 1
            37   66  68 2
            38   33  34 1
            39   11  69 1 #Down
            40   15  41 2
            41   69  70 1
            42    8   9 1
            43   18  35 1
            44   17  18 1 #Up
            45   70  73 1
            46   18  36 1
            47   73  74 1
            48    4   5 1
            49   74  75 1
            50   75  64 1
            51   35  37 1
            52   64  76 2
            53    2  19 1 #Up
            54   17  38 1
            55    9  10 1
            56   38  39 1
            57   56  77 1
            58   77  78 2
            59   78  79 1
            60   79  80 1
            61   80  56 2
            62   19  20 1
            63   61  81 1
            64   38  40 2
            65   81  82 2
            66    2   3 1
            67   81  83 1
            68   20  21 1
            69   24  84 1
            70   39  42 1
            71   84  85 1
            72   10  11 1
            73   85  86 2
            74   42  43 1
            75   85  87 1
            76   64  63 1
            77   20  22 1
            78    1  88 1
            79   42  44 1 #Down
            80    5   6 1
            81   89  90 1
            82   90  96 1
            83   44  45 1
            84   90  91 1 #Up
            85    3  23 2
            86   91  92 1
            87   45  46 1
            88   91  93 1
            89   11  12 1
            90   93  94 1
            91   45  47 2
            92    5  24 1 #Up
            93   47  48 1
            94    1   2 1
            95   48  49 2
            96   95  96 1
            97   96  97 2
            98   97  98 1
            99   98  99 1
            100  99  95 1
            101  99  88 1
            102  49  50 1
            103  88 100 2


entry: C15484
name: --- - 3beta-Hydroxy-5alpha-pregnane-20-one
formula: C21H34O2
kcf:
ATOM        23
            1   C1y C    28.9970  -21.6406
            2   C1y C    27.8783  -21.0054
            3   C1y C    30.1043  -20.9937
            4   C1x C    28.9737  -22.9109
            5   C1z C    26.7828  -21.6523
            6   C1x C    27.8724  -19.7234
            7   C1z C    30.1043  -19.7118
            8   C1x C    32.3304  -20.9996
            9   C1x C    27.8900  -23.5519
            10  C1y C    26.7828  -22.9226
            11  C1x C    25.6815  -21.0230
            12  C1a C    26.8352  -20.1780
            13  C1x C    28.9854  -19.0767
            14  C1y C    31.2289  -19.0708
            15  C1x C    32.3361  -19.7177
            16  C1x C    25.6815  -23.5636
            17  C1x C    24.5976  -21.6523
            18  C5a C    31.2289  -17.8121
            19  C1y C    24.5976  -22.9226
            20  C1a C    32.3187  -17.1945
            21  C1a C    30.1043  -18.3118
            22  O1a O    23.3754  -23.6200
            23  O5a O    29.9986  -17.0957
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   18  20 1
            20    7  13 1
            21    9  10 1
            22   14  15 1
            23   17  19 1
            24    7  21 1 #Up
            25   19  22 1 #Up
            26   18  23 2


entry: C15485
name: --- - 2'-Deoxymugineic acid
formula: C12H20N2O7
kcf:
ATOM        21
            1   N1y N    25.8331  -21.6370
            2   C1b C    27.0503  -20.9342
            3   C1b C    28.2676  -21.6370
            4   C1c C    29.4848  -20.9342
            5   C6a C    30.7020  -21.6370
            6   N1b N    29.4848  -19.5286
            7   O6a O    31.9044  -20.9427
            8   O6a O    30.7021  -23.0424
            9   C1b C    30.7041  -18.8246
            10  C1b C    31.9054  -19.5184
            11  C1c C    33.0969  -18.8305
            12  C6a C    34.2931  -19.5214
            13  O6a O    35.4872  -18.8320
            14  O6a O    34.2931  -20.9339
            15  O1a O    33.0971  -17.4205
            16  C1y C    24.4275  -21.6370
            17  C1x C    25.8331  -23.0425
            18  C1x C    24.4275  -23.0425
            19  C6a C    23.4337  -20.6431
            20  O6a O    22.0828  -21.0051
            21  O6a O    23.7956  -19.2923
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2


entry: C15486
name: --- - 3''-Deamino-3''-oxonicotianamine
formula: C12H18N2O7
kcf:
ATOM        21
            1   N1y N    25.8330  -21.6369
            2   C1b C    27.0502  -20.9341
            3   C1b C    28.2675  -21.6369
            4   C1c C    29.4847  -20.9341
            5   C6a C    30.7019  -21.6369
            6   N1b N    29.4847  -19.5285
            7   O6a O    31.9043  -20.9426
            8   O6a O    30.7020  -23.0423
            9   C1b C    30.7040  -18.8245
            10  C1b C    31.9053  -19.5183
            11  C5a C    33.0968  -18.8304
            12  C6a C    34.2930  -19.5213
            13  O6a O    35.4871  -18.8319
            14  O6a O    34.2930  -20.9338
            15  O5a O    33.0970  -17.4204
            16  C1y C    24.4274  -21.6369
            17  C1x C    25.8330  -23.0424
            18  C1x C    24.4274  -23.0424
            19  C6a C    23.4336  -20.6430
            20  O6a O    22.0827  -21.0050
            21  O6a O    23.7955  -19.2922
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 2
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2


entry: C15487
name: --- - (2R)-Hydroxy-carboxylate - (R)-2-Hydroxycarboxylic acid
formula: C2H3O3R
kcf:
ATOM        6
            1   C6a C    29.4212  -20.5606
            2   C1c C    28.2358  -19.8794
            3   O6a O    29.4212  -22.0726
            4   O6a O    30.6134  -19.8794
            5   O1a O    28.2358  -18.5046
            6   R   R    27.0437  -20.5606
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1


entry: C15488
name: --- - Fluoroacetaldehyde
formula: C2H3FO
kcf:
ATOM        4
            1   C4a C    28.1390  -20.5879
            2   C1b C    29.3706  -21.2804
            3   O4a O    26.9395  -21.2883
            4   X   F    30.5701  -20.5639
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1


entry: C15489
name: --- - S-2-(Indol-3-yl)acetyl-CoA
formula: C31H43N8O17P3S
kcf:
ATOM        60
            1   N4y N    25.5332  -17.0103
            2   C1y C    24.9801  -19.1535
            3   C8y C    23.3208  -17.0103
            4   C8x C    25.5332  -15.6967
            5   O2x O    23.9430  -18.3930
            6   C1y C    24.6344  -20.3980
            7   C8y C    23.3208  -15.6967
            8   N5x N    22.2146  -17.6325
            9   N5x N    24.4270  -15.0744
            10  C1y C    22.9060  -19.1535
            11  C1y C    23.3208  -20.3980
            12  O1a O    25.2566  -21.2276
            13  C8y C    22.2146  -15.0744
            14  C8x C    21.1084  -17.0103
            15  C1b C    21.7306  -18.8078
            16  O2b O    22.6986  -21.2968
            17  N5x N    21.1084  -15.6967
            18  N1a N    22.2146  -13.8991
            19  O2b O    20.0714  -19.7066
            20  P1b P    21.3158  -21.2968
            21  P1b P    17.9973  -19.6375
            22  O1c O    21.3158  -19.9832
            23  O1c O    20.1405  -21.2276
            24  O3b O    21.3158  -22.5412
            25  O2c O    17.9973  -22.4029
            26  O1c O    17.9973  -18.2547
            27  O3b O    16.7528  -19.6375
            28  P1b P    17.9973  -25.0301
            29  O2b O    19.3109  -25.0301
            30  O1c O    18.0664  -26.5512
            31  O3b O    16.7528  -25.0301
            32  C1b C    20.4170  -24.4079
            33  C1d C    21.5232  -25.0301
            34  C1c C    22.5603  -24.4079
            35  C1a C    21.5232  -26.1363
            36  C1a C    21.5232  -23.7857
            37  C5a C    23.6665  -25.0301
            38  O1a O    22.5603  -23.3017
            39  N1b N    24.7727  -24.4079
            40  O5a O    23.6665  -26.2055
            41  C1b C    25.8789  -25.0301
            42  C1b C    26.9851  -24.4079
            43  C5a C    28.0912  -25.0301
            44  N1b N    29.1974  -24.4079
            45  O5a O    28.0912  -26.2746
            46  C1b C    30.2345  -25.0301
            47  C1b C    31.3407  -24.3388
            48  S2a S    32.4469  -25.0301
            49  C5a C    33.6222  -24.3388
            50  C1b C    34.7975  -25.0301
            51  O5a O    33.6222  -22.9560
            52  C8y C    35.9728  -24.3388
            53  C8x C    35.9728  -22.9560
            54  C8y C    38.3926  -24.3388
            55  C8y C    38.3926  -22.9560
            56  N4x N    37.1482  -22.2647
            57  C8x C    39.5901  -25.0301
            58  C8x C    40.7876  -24.3388
            59  C8x C    40.7876  -22.9560
            60  C8x C    39.5901  -22.2647
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   49  51 2
            54   50  52 1
            55   53  52 2
            56   52  54 1
            57   54  55 2
            58   55  56 1
            59   53  56 1
            60   54  57 1
            61   57  58 2
            62   58  59 1
            63   59  60 2
            64   55  60 1


entry: C15492
name: --- - all-trans-13,14-Dihydroretinol - 13,14-Dihydroretinol
formula: C20H32O
kcf:
ATOM        21
            1   C2y C    23.9594  -20.2186
            2   C1z C    22.7504  -19.4884
            3   C2y C    23.9301  -21.6201
            4   C2b C    25.1858  -19.5468
            5   C1x C    21.5124  -20.1659
            6   C1a C    21.5415  -18.7876
            7   C1a C    23.9652  -18.7992
            8   C1x C    22.7037  -22.2977
            9   C1a C    25.1216  -22.3502
            10  C2b C    26.3773  -20.2711
            11  C1x C    21.4948  -21.5676
            12  C2c C    27.6037  -19.5936
            13  C2b C    28.8009  -20.3178
            14  C1a C    27.5630  -18.1978
            15  C2b C    30.0216  -19.6461
            16  C2b C    31.2188  -20.3703
            17  C1c C    32.4452  -19.6988
            18  C1b C    33.6367  -20.4230
            19  C1a C    32.4745  -18.3028
            20  C1b C    34.8631  -19.7513
            21  O1a O    36.0604  -20.4755
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21    8  11 1


entry: C15493
name: --- - 9-cis-Retinoic acid
formula: C20H28O2
kcf:
ATOM        22
            1   C2y C    17.3247  -15.7429
            2   C1z C    17.3247  -17.1420
            3   C2y C    16.1099  -15.0496
            4   C2b C    18.5202  -15.0434
            5   C1x C    16.1099  -17.8480
            6   C1a C    17.8603  -18.7470
            7   C1a C    18.6474  -17.4919
            8   C1x C    14.9143  -15.7429
            9   C1a C    16.1035  -13.6632
            10  C2b C    19.7224  -15.7366
            11  C1x C    14.9143  -17.1420
            12  C2c C    20.9178  -15.0369
            13  C2b C    22.1136  -15.7302
            14  C1a C    20.9116  -13.6570
            15  C2b C    22.1138  -17.1500
            16  C2b C    23.3231  -17.8554
            17  C2c C    23.3168  -19.2554
            18  C2b C    24.5261  -19.9608
            19  C6a C    24.5199  -21.3607
            20  O6a O    23.2942  -22.0613
            21  O6a O    25.7097  -22.0547
            22  C1a C    22.0985  -19.9516
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14    8  11 1
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   17  22 1


entry: C15494
name: --- - Decylubiquinone - 6-Decylubiquinone - 2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone
formula: C19H30O4
kcf:
ATOM        23
            1   C2y C    26.3125  -20.9323
            2   C5x C    25.1000  -21.6396
            3   C2y C    26.3125  -19.5279
            4   C2y C    23.8932  -20.9323
            5   O5x O    25.1000  -23.0323
            6   C5x C    25.1000  -18.8252
            7   C1a C    27.5195  -18.8252
            8   C2y C    23.8932  -19.5279
            9   O2a O    22.6852  -21.6222
            10  O5x O    25.1000  -17.4382
            11  O2a O    22.6909  -18.8252
            12  C1a C    21.4782  -20.9207
            13  C1a C    22.6983  -17.4426
            14  C1b C    27.5324  -21.6300
            15  C1b C    28.7449  -20.9300
            16  C1b C    29.9573  -21.6300
            17  C1b C    31.1697  -20.9300
            18  C1b C    32.3822  -21.6300
            19  C1b C    33.5946  -20.9300
            20  C1b C    34.8070  -21.6300
            21  C1b C    36.0195  -20.9300
            22  C1b C    37.2319  -21.6300
            23  C1a C    38.4444  -20.9300
BOND        23
            1     3   6 1
            2     3   7 1
            3     4   8 2
            4     4   9 1
            5     6  10 2
            6     8  11 1
            7     9  12 1
            8     6   8 1
            9     1   2 1
            10    1   3 2
            11    2   4 1
            12    2   5 2
            13   11  13 1
            14    1  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1


entry: C15495
name: --- - Decylubiquinol - 6-Decylubiquinol - 2-Decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol
formula: C19H32O4
kcf:
ATOM        23
            1   C8y C    26.2594  -20.9393
            2   C8y C    25.0468  -21.6465
            3   C8y C    26.2594  -19.5349
            4   C8y C    23.8400  -20.9393
            5   O1a O    25.0468  -23.0393
            6   C8y C    25.0468  -18.8322
            7   C1a C    27.4664  -18.8322
            8   C8y C    23.8400  -19.5349
            9   O2a O    22.6320  -21.6292
            10  O1a O    25.0468  -17.4452
            11  O2a O    22.6377  -18.8322
            12  C1a C    21.4250  -20.9277
            13  C1a C    22.5751  -17.4495
            14  C1b C    27.4624  -21.6300
            15  C1b C    28.6749  -20.9300
            16  C1b C    29.8873  -21.6300
            17  C1b C    31.0997  -20.9300
            18  C1b C    32.3122  -21.6300
            19  C1b C    33.5246  -20.9300
            20  C1b C    34.7370  -21.6300
            21  C1b C    35.9495  -20.9300
            22  C1b C    37.1619  -21.6300
            23  C1a C    38.3744  -20.9300
BOND        23
            1     3   6 1
            2     3   7 1
            3     4   8 1
            4     4   9 1
            5     6  10 1
            6     8  11 1
            7     9  12 1
            8     6   8 2
            9     1   2 1
            10    1   3 2
            11    2   4 2
            12    2   5 1
            13   11  13 1
            14    1  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1


entry: C15496
name: --- - R-S-S-R
formula: S2R2
kcf:
ATOM        4
            1   S3a S    17.4300  -14.7700
            2   S3a S    18.8300  -14.7700
            3   R   R    20.2300  -14.7700
            4   R   R    16.0300  -14.7700
BOND        3
            1     1   2 1
            2     2   3 1
            3     1   4 1


entry: C15497
name: --- - 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide - Reduced nicotinamide riboside
formula: C11H16N2O5
kcf:
ATOM        18
            1   C1y C    28.3001  -22.0675
            2   N1y N    29.5501  -20.2297
            3   O2x O    27.2047  -21.2816
            4   C1y C    27.8854  -23.3545
            5   C2x C    30.7320  -19.5427
            6   C2x C    28.3866  -19.5427
            7   C1y C    26.1219  -22.0675
            8   C1y C    26.5304  -23.3545
            9   O1a O    28.6775  -24.4437
            10  C2y C    30.7320  -18.1814
            11  C2x C    28.3866  -18.1814
            12  C1b C    24.8471  -21.6467
            13  O1a O    25.7382  -24.4376
            14  C1x C    29.5501  -17.5068
            15  C5a C    31.8954  -17.5007
            16  O1a O    24.5687  -20.3286
            17  N1a N    33.0649  -18.1751
            18  O5a O    31.9201  -16.0898
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   11  14 1


entry: C15498
name: --- - ROOH
formula: HO2R
kcf:
ATOM        3
            1   R   R    10.5700  -12.1800
            2   O2a O    11.9700  -12.1800
            3   O1a O    13.3700  -12.1800
BOND        2
            1     1   2 1
            2     2   3 1


entry: C15499
name: --- - Pentane-2,4-dione - Acetylacetone - 2,4-Dioxopentane
formula: C5H8O2
kcf:
ATOM        7
            1   C5a C    28.7700  -20.5800
            2   C1a C    29.9840  -21.2827
            3   C1b C    27.5619  -21.2827
            4   O5a O    28.7700  -19.1803
            5   C5a C    26.3598  -20.5937
            6   C1a C    25.1781  -21.2809
            7   O5a O    26.3550  -19.1804
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 2


entry: C15500
name: --- - Mugineic acid
formula: C12H20N2O8
kcf:
ATOM        22
            1   N1y N    25.8330  -21.6369
            2   C1b C    27.0502  -20.9341
            3   C1c C    28.2675  -21.6369
            4   C1c C    29.4847  -20.9341
            5   C6a C    30.7019  -21.6369
            6   N1b N    29.4847  -19.5285
            7   O6a O    31.9043  -20.9426
            8   O6a O    30.7020  -23.0423
            9   C1b C    30.7040  -18.8245
            10  C1b C    31.9053  -19.5183
            11  C1c C    33.0968  -18.8304
            12  C6a C    34.2930  -19.5213
            13  O6a O    35.4871  -18.8319
            14  O6a O    34.2930  -20.9338
            15  O1a O    33.0970  -17.4204
            16  C1y C    24.4274  -21.6369
            17  C1x C    25.8330  -23.0424
            18  C1x C    24.4274  -23.0424
            19  C6a C    23.4336  -20.6430
            20  O6a O    22.0827  -21.0050
            21  O6a O    23.7955  -19.2922
            22  O1a O    28.2676  -23.0299
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2
            22    3  22 1 #Up


entry: C15501
name: --- - 3-Epihydroxymugineic acid
formula: C12H20N2O9
kcf:
ATOM        23
            1   N1y N    25.8388  -21.6417
            2   C1b C    27.0563  -20.9388
            3   C1c C    28.2738  -21.6417
            4   C1c C    29.4913  -20.9388
            5   C6a C    30.7088  -21.6417
            6   N1b N    29.4913  -19.5329
            7   O6a O    31.9115  -20.9473
            8   O6a O    30.7089  -23.0475
            9   C1b C    30.7109  -18.8287
            10  C1b C    31.9125  -19.5227
            11  C1c C    33.1042  -18.8346
            12  C6a C    34.3007  -19.5257
            13  O6a O    35.4951  -18.8361
            14  O6a O    34.3007  -20.9385
            15  O1a O    33.1044  -17.4243
            16  C1y C    24.4329  -21.6417
            17  C1x C    25.8388  -23.0476
            18  C1y C    24.4329  -23.0476
            19  C6a C    23.4389  -20.6476
            20  O6a O    22.0876  -21.0097
            21  O6a O    23.8008  -19.2965
            22  O1a O    28.2739  -23.0351
            23  O1a O    23.4502  -24.0300
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2
            22    3  22 1 #Up
            23   18  23 1 #Down


entry: C15502
name: --- - 3-Epihydroxy-2'-deoxymugineic acid
formula: C12H20N2O8
kcf:
ATOM        22
            1   N1y N    25.8469  -21.1585
            2   C1b C    27.0648  -20.4554
            3   C1b C    28.2827  -21.1585
            4   C1c C    29.5006  -20.4554
            5   C6a C    30.7184  -21.1585
            6   N1b N    29.5006  -19.0490
            7   O6a O    31.9215  -20.4639
            8   O6a O    30.7185  -22.5647
            9   C1b C    30.7205  -18.3446
            10  C1b C    31.9225  -19.0388
            11  C1c C    33.1146  -18.3505
            12  C6a C    34.3115  -19.0418
            13  O6a O    35.5062  -18.3520
            14  O6a O    34.3115  -20.4551
            15  O1a O    33.1148  -16.9398
            16  C1y C    24.4406  -21.1585
            17  C1x C    25.8469  -22.5648
            18  C1y C    24.4406  -22.5648
            19  C6a C    23.4463  -20.1641
            20  O6a O    22.0945  -20.5263
            21  O6a O    23.8083  -18.8126
            22  O1a O    23.4576  -23.5475
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2
            22   18  22 1 #Down


entry: C15503
name: --- - N,N-Dihydroxy-L-tyrosine
formula: C9H11NO5
kcf:
ATOM        15
            1   C8y C    29.3640  -20.2549
            2   C8x C    29.3640  -21.6574
            3   C8x C    30.5786  -22.3586
            4   C8y C    31.7932  -21.6574
            5   C8x C    31.7932  -20.2549
            6   C8x C    30.5786  -19.5537
            7   O1a O    33.0265  -22.3696
            8   C1b C    28.1495  -19.5537
            9   C1c C    26.9519  -20.2453
            10  C6a C    25.7624  -19.5586
            11  O6a O    24.5691  -20.2478
            12  N1c N    26.9518  -21.6571
            13  O6a O    25.7622  -18.1514
            14  O1b O    25.7583  -22.3464
            15  O1b O    28.1874  -22.3707
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     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Down
            13   10  13 2
            14   12  14 1
            15   12  15 1


entry: C15504
name: --- - Demethylsulochrin
formula: C16H14O7
kcf:
ATOM        23
            1   C8y C    27.3861  -20.2695
            2   C8y C    26.6724  -19.0523
            3   C8y C    26.6527  -21.4849
            4   C5a C    28.8456  -20.2712
            5   C8x C    25.1878  -19.0542
            6   C6a C    27.1824  -17.9211
            7   C8x C    25.1897  -21.4849
            8   O2a O    27.3771  -22.6804
            9   C8y C    30.2908  -20.2695
            10  O5a O    28.8029  -21.6603
            11  C8y C    24.4475  -20.2712
            12  O6a O    28.5097  -17.9228
            13  O6a O    26.4580  -16.8684
            14  C1a C    26.5097  -23.8850
            15  C8y C    31.0223  -21.4813
            16  C8y C    31.0223  -19.0542
            17  O1a O    23.0078  -20.2820
            18  C8x C    32.5050  -21.4813
            19  O1a O    30.2908  -22.6714
            20  C8x C    32.5050  -19.0542
            21  O1a O    30.3623  -17.7185
            22  C8y C    33.2331  -20.2712
            23  C1a C    34.4888  -20.2712
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 2
            22   22  23 1
            23    7  11 2
            24   20  22 1


entry: C15505
name: --- - 2,3,5,6-Tetrachlorophenol
formula: C6H2Cl4O
kcf:
ATOM        11
            1   C8y C    27.5806  -20.2511
            2   C8y C    27.5806  -21.6472
            3   C8x C    28.7896  -22.3453
            4   C8y C    29.9988  -21.6472
            5   C8y C    29.9988  -20.2511
            6   C8y C    28.7896  -19.5531
            7   O1a O    28.7896  -18.1572
            8   X   Cl   31.2264  -19.5421
            9   X   Cl   31.2264  -22.3562
            10  X   Cl   26.3716  -22.3453
            11  X   Cl   26.3716  -19.5531
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     6   7 1
            8     5   8 1
            9     4   9 1
            10    2  10 1
            11    1  11 1


entry: C15508
name: --- - 1,2-Epoxypropane - 1,2-Propylene oxide
formula: C3H6O
kcf:
ATOM        4
            1   C1x C    27.4818  -20.5322
            2   C1y C    28.8801  -20.5322
            3   O2x O    28.1738  -19.3174
            4   C1a C    30.0922  -21.2295
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     2   4 1


entry: C15509
name: --- - 2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan - Glyceocarpin
formula: C20H20O5
kcf:
ATOM        25
            1   C1y C    28.8610  -19.7788
            2   C1z C    30.0732  -19.0997
            3   C8y C    27.6534  -19.0880
            4   O2x O    29.1356  -21.1500
            5   C8y C    31.1044  -20.0430
            6   C1x C    30.0790  -17.6992
            7   O1a O    31.2574  -18.2497
            8   C8y C    27.6592  -17.6804
            9   C8x C    26.4516  -19.7788
            10  C8y C    30.5303  -21.3020
            11  C8x C    32.4931  -19.9015
            12  O2x O    28.8785  -16.9895
            13  C8x C    26.4516  -16.9836
            14  C8y C    25.2394  -19.0880
            15  C8x C    31.3450  -22.4454
            16  C8x C    33.3019  -21.0332
            17  C8y C    25.2394  -17.6804
            18  C8y C    32.7338  -22.3038
            19  O1a O    24.0260  -16.9836
            20  O1a O    33.5487  -23.4414
            21  C1b C    24.0428  -19.7838
            22  C2b C    22.8155  -19.0798
            23  C2c C    21.5954  -19.7885
            24  C1a C    20.4164  -19.1120
            25  C1a C    21.5986  -21.2096
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20    5  10 2
            21    8  12 1
            22   14  17 1
            23   16  18 1
            24   14  21 1
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   23  25 1


entry: C15510
name: --- - 4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan
formula: C20H20O5
kcf:
ATOM        25
            1   C1y C    28.8610  -19.7788
            2   C1z C    30.0732  -19.0997
            3   C8y C    27.6534  -19.0880
            4   O2x O    29.1356  -21.1500
            5   C8y C    31.1044  -20.0430
            6   C1x C    30.0790  -17.6992
            7   O1a O    31.2574  -18.2497
            8   C8y C    27.6592  -17.6804
            9   C8x C    26.4516  -19.7788
            10  C8y C    30.5303  -21.3020
            11  C8x C    32.4931  -19.9015
            12  O2x O    28.8785  -16.9895
            13  C8y C    26.4516  -16.9836
            14  C8x C    25.2394  -19.0880
            15  C8x C    31.3450  -22.4454
            16  C8x C    33.3019  -21.0332
            17  C8y C    25.2394  -17.6804
            18  C8y C    32.7338  -22.3038
            19  O1a O    24.0260  -16.9836
            20  O1a O    33.5487  -23.4414
            21  C1b C    26.4529  -15.6100
            22  C2b C    25.2464  -14.9120
            23  C2c C    25.2476  -13.5102
            24  C1a C    26.4774  -12.8014
            25  C1a C    24.0526  -12.8187
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20    5  10 2
            21    8  12 1
            22   14  17 1
            23   16  18 1
            24   13  21 1
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   23  25 1


entry: C15511
name: --- - Glyceollin III
formula: C20H18O5
kcf:
ATOM        25
            1   C1y C    30.3939  -19.7745
            2   C1z C    31.6059  -19.0956
            3   C8y C    29.1867  -19.0839
            4   O2x O    30.6685  -21.1455
            5   C8y C    32.6368  -20.0387
            6   C1x C    31.6117  -17.6954
            7   O1a O    32.7899  -18.2458
            8   C8y C    29.1925  -17.6766
            9   C8x C    27.9851  -19.7745
            10  C8y C    32.0629  -21.2974
            11  C8x C    34.0253  -19.8972
            12  O2x O    30.4114  -16.9858
            13  C8x C    27.9851  -16.9799
            14  C8y C    26.7731  -19.0839
            15  C8x C    32.8774  -22.4406
            16  C8x C    34.8340  -21.0286
            17  C8y C    26.7731  -17.6766
            18  C8y C    34.2659  -22.2990
            19  O1a O    35.0806  -23.4364
            20  O2x O    25.4347  -17.2417
            21  C1y C    24.6075  -18.3802
            22  C1x C    25.4347  -19.5188
            23  C2c C    23.2297  -18.3806
            24  C2a C    22.5387  -17.1847
            25  C1a C    22.5210  -19.6086
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   18  19 1
            19    5  10 2
            20    8  12 1
            21   14  17 1
            22   16  18 1
            23   17  20 1
            24   20  21 1
            25   21  22 1
            26   14  22 1
            27   21  23 1 #Up
            28   23  24 2
            29   23  25 1


entry: C15512
name: --- - Phenylacetone - 1-Phenyl-2-propanone
formula: C9H10O
kcf:
ATOM        10
            1   C8y C    28.1465  -20.5800
            2   C8x C    26.9288  -21.2791
            3   C8x C    29.3582  -21.2791
            4   C1b C    28.1465  -19.1817
            5   C8x C    26.9288  -22.6774
            6   C8x C    29.3582  -22.6774
            7   C5a C    29.3641  -18.4769
            8   C8x C    28.1465  -23.3823
            9   C1a C    29.3641  -17.0844
            10  O5a O    30.5701  -19.1760
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    6   8 1


entry: C15513
name: --- - Benzyl acetate
formula: C9H10O2
kcf:
ATOM        11
            1   C8y C    28.1463  -20.5798
            2   C8x C    26.9286  -21.2789
            3   C8x C    29.3580  -21.2789
            4   C1b C    28.1463  -19.1816
            5   C8x C    26.9286  -22.6772
            6   C8x C    29.3580  -22.6772
            7   O7a O    29.3639  -18.4768
            8   C8x C    28.1463  -23.3821
            9   C7a C    30.5527  -19.1618
            10  C1a C    31.7322  -18.4795
            11  O7a O    30.5544  -20.5796
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 2


entry: C15514
name: --- - 8'-Hydroxyabscisate
formula: C15H20O5
kcf:
ATOM        20
            1   C1z C    27.5939  -20.2125
            2   C1z C    26.3758  -19.5071
            3   C2y C    27.5874  -21.6163
            4   C2b C    28.8118  -19.5136
            5   O1a O    28.7927  -20.9111
            6   C1x C    25.1577  -20.2125
            7   C1b C    25.6641  -18.2955
            8   C1a C    27.0681  -18.2955
            9   C2x C    26.3758  -22.3086
            10  C1a C    28.7990  -22.3151
            11  C2b C    30.0171  -20.2188
            12  C5x C    25.1577  -21.6163
            13  C2c C    31.2352  -19.5199
            14  O5x O    23.9461  -22.3023
            15  C2b C    32.4405  -20.2316
            16  C1a C    31.2287  -18.1096
            17  C6a C    32.4340  -21.6356
            18  O6a O    33.6328  -22.3280
            19  O6a O    31.2159  -22.3215
            20  O1a O    24.2904  -18.3053
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    9  12 1
            20    7  20 1


entry: C15515
formula: C24H40O4
name:
--- 
- 6beta-Hydroxylithocholate
- Murideoxycholic acid
- 3alpha,6beta-Dihydroxy-5beta-cholanic acid

kcf:
ATOM        28
            1   C1y C    29.2306  -20.6496
            2   C1y C    28.0178  -21.3376
            3   C1z C    29.2537  -19.2504
            4   C1x C    30.5482  -21.0754
            5   C1y C    26.8168  -20.6322
            6   C1x C    28.0178  -22.7485
            7   C1y C    30.5656  -18.8191
            8   C1x C    28.0411  -18.5159
            9   C1a C    29.2887  -17.8687
            10  C1x C    31.3585  -19.9267
            11  C1z C    25.5924  -21.3376
            12  C1x C    26.8285  -19.2272
            13  C1y C    26.8168  -23.4482
            14  C1c C    31.0320  -17.4781
            15  C1y C    25.5924  -22.7485
            16  C1x C    24.3739  -20.6322
            17  C1a C    25.5924  -19.9443
            18  C1b C    32.4080  -17.2216
            19  C1a C    30.0991  -16.4053
            20  C1x C    24.3739  -23.4482
            21  C1x C    23.1787  -21.3376
            22  C1b C    33.2941  -18.2826
            23  C1y C    23.1787  -22.7485
            24  C6a C    34.6700  -18.0378
            25  O1a O    21.9544  -23.4715
            26  O6a O    35.5621  -19.1105
            27  O6a O    35.1482  -16.7376
            28  O1a O    26.8227  -24.8499
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            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 #Down
            25   24  26 1
            26   24  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1
            31   13  28 1 #Up


entry: C15516
name: --- - Taurohyocholate - N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine
formula: C26H45NO7S
kcf:
ATOM        35
            1   C1y C    26.6919  -21.2175
            2   C1y C    25.5004  -21.9008
            3   C1z C    26.7036  -19.8506
            4   C1x C    29.0578  -21.2466
            5   C1y C    24.3203  -21.2058
            6   C1y C    25.5004  -23.2737
            7   C1y C    27.9011  -19.1788
            8   C1x C    25.5236  -19.1556
            9   C1a C    26.6919  -18.4720
            10  C1x C    29.0752  -19.8797
            11  C1z C    23.1171  -21.8893
            12  C1x C    24.2620  -19.8332
            13  C1y C    24.3086  -23.9570
            14  O1a O    26.6862  -23.9630
            15  C1c C    27.9185  -17.8004
            16  C1y C    23.1111  -23.2677
            17  C1x C    21.9370  -21.2000
            18  C1a C    23.1054  -20.5108
            19  C1b C    29.1160  -17.1285
            20  C1a C    26.7270  -17.0994
            21  C1x C    21.9370  -23.9513
            22  C1x C    20.7338  -21.8893
            23  C1b C    30.3018  -17.8236
            24  C1y C    20.7338  -23.2677
            25  C5a C    31.4936  -17.1576
            26  O1a O    19.7524  -24.2376
            27  N1b N    32.6794  -17.8586
            28  O5a O    31.5110  -15.7850
            29  C1b C    33.8709  -17.1986
            30  C1b C    35.0567  -17.8937
            31  S4a S    36.4353  -17.8937
            32  O1d O    37.8081  -17.8937
            33  O3c O    36.4936  -16.5210
            34  O3c O    36.4936  -19.2723
            35  O1a O    24.3773  -25.3399
BOND        38
            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    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1
            38   13  35 1 #Down


entry: C15517
name: --- - Hyodeoxycholate - 6alpha-Hydroxylithocholate - 3alpha,6alpha-Dihydroxy-5beta-cholanic acid
formula: C24H40O4
kcf:
ATOM        28
            1   C1y C    29.2306  -20.6496
            2   C1y C    28.0178  -21.3376
            3   C1z C    29.2537  -19.2504
            4   C1x C    30.5482  -21.0754
            5   C1y C    26.8168  -20.6322
            6   C1x C    28.0178  -22.7485
            7   C1y C    30.5656  -18.8191
            8   C1x C    28.0411  -18.5159
            9   C1a C    29.2887  -17.8687
            10  C1x C    31.3585  -19.9267
            11  C1z C    25.5924  -21.3376
            12  C1x C    26.8285  -19.2272
            13  C1y C    26.8168  -23.4482
            14  C1c C    31.0320  -17.4781
            15  C1y C    25.5924  -22.7485
            16  C1x C    24.3739  -20.6322
            17  C1a C    25.5924  -19.9443
            18  C1b C    32.4080  -17.2216
            19  C1a C    30.0991  -16.4053
            20  C1x C    24.3739  -23.4482
            21  C1x C    23.1787  -21.3376
            22  C1b C    33.2941  -18.2826
            23  C1y C    23.1787  -22.7485
            24  C6a C    34.6700  -18.0378
            25  O1a O    21.9544  -23.4715
            26  O6a O    35.5621  -19.1105
            27  O6a O    35.1482  -16.7376
            28  O1a O    26.8227  -24.8499
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            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 #Down
            25   24  26 1
            26   24  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1
            31   13  28 1 #Down


entry: C15518
name: --- - (24S)-Cholest-5-ene-3beta,7alpha,24-triol
formula: C27H46O3
kcf:
ATOM        30
            1   C1y C    28.7316  -21.6600
            2   C1y C    27.5177  -22.3604
            3   C1z C    28.7316  -20.3060
            4   C1x C    31.0664  -21.6600
            5   C1y C    26.3503  -21.6600
            6   C1y C    27.5177  -23.7146
            7   C1y C    29.8990  -19.6523
            8   C1x C    27.5177  -19.6523
            9   C1a C    28.6850  -18.9519
            10  C1x C    31.0664  -20.3060
            11  C1z C    25.1831  -22.3604
            12  C1x C    26.3503  -20.3060
            13  C2x C    26.3503  -24.3682
            14  C1c C    29.8990  -18.2981
            15  C2y C    25.1831  -23.7146
            16  C1x C    24.0158  -21.6600
            17  C1a C    25.1831  -21.0063
            18  C1b C    31.1130  -17.5977
            19  C1a C    28.6850  -17.5977
            20  C1x C    24.0158  -24.3682
            21  C1x C    22.8484  -22.3604
            22  C1b C    32.2803  -18.2981
            23  C1y C    22.8484  -23.7146
            24  C1c C    33.4943  -17.5977
            25  O1a O    21.6345  -24.3682
            26  C1c C    34.7084  -18.2981
            27  C1a C    35.8757  -17.5977
            28  C1a C    34.7084  -19.6523
            29  O1a O    33.4943  -16.1969
            30  O1a O    28.7264  -24.4231
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    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   24  29 1 #Down
            33    6  30 1 #Down


entry: C15519
name: --- - Cholest-5-ene-3beta,25-diol - 25-Hydroxycholesterol
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C    28.7475  -20.5713
            2   C1y C    27.5733  -21.2489
            3   C1z C    28.7475  -19.2160
            4   C1x C    31.0959  -20.5713
            5   C1y C    26.4049  -20.5713
            6   C1x C    27.5674  -22.6042
            7   C1y C    29.9334  -18.5383
            8   C1x C    27.5733  -18.5383
            9   C1a C    28.7416  -17.8607
            10  C1x C    31.0959  -19.2160
            11  C1z C    25.2190  -21.2489
            12  C1x C    26.4049  -19.2160
            13  C2x C    26.4049  -23.2818
            14  C1c C    29.9334  -17.1830
            15  C2y C    25.2190  -22.6042
            16  C1x C    24.0507  -20.5713
            17  C1a C    25.2073  -19.8936
            18  C1b C    31.1310  -16.4937
            19  C1a C    28.7299  -16.4879
            20  C1x C    24.0507  -23.2818
            21  C1x C    22.8766  -21.2489
            22  C1b C    32.3286  -17.1888
            23  C1y C    22.8766  -22.6042
            24  C1b C    33.5261  -16.4937
            25  O1a O    21.6907  -23.2818
            26  C1d C    34.7295  -17.1888
            27  C1a C    35.9270  -16.4994
            28  C1a C    34.7237  -18.5734
            29  O1a O    35.9419  -17.8888
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Up
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 2
            29   21  23 1
            30    1   2 1
            31    1   3 1
            32   26  29 1


entry: C15520
name: --- - Cholest-5-ene-3beta,7alpha,25-triol - 7alpha,25-Dihydroxycholesterol
formula: C27H46O3
kcf:
ATOM        30
            1   C1y C    22.0834  -16.8511
            2   C1y C    20.9099  -17.5284
            3   C1z C    22.0834  -15.4966
            4   C1x C    24.4307  -16.8511
            5   C1y C    19.7420  -16.8511
            6   C1y C    20.9040  -18.8830
            7   C1y C    23.2688  -14.8192
            8   C1x C    20.9099  -14.8192
            9   C1a C    22.0775  -14.1420
            10  C1x C    24.4307  -15.4966
            11  C1z C    18.5567  -17.5284
            12  C1x C    19.7420  -15.4966
            13  C2x C    19.7420  -19.5602
            14  C1c C    23.2688  -13.4645
            15  C2y C    18.5567  -18.8830
            16  C1x C    17.3889  -16.8511
            17  C1a C    18.5450  -16.1737
            18  C1b C    24.4658  -12.7755
            19  C1a C    22.0658  -12.7697
            20  C1x C    17.3889  -19.5602
            21  C1x C    16.2154  -17.5284
            22  C1b C    25.6629  -13.4703
            23  C1y C    16.2154  -18.8830
            24  C1b C    26.8598  -12.7755
            25  O1a O    15.0302  -19.5602
            26  C1d C    28.0625  -13.4703
            27  C1a C    29.2595  -12.7812
            28  C1a C    28.0567  -14.8543
            29  O1a O    29.2744  -14.1700
            30  O1a O    22.1318  -19.5921
BOND        33
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Up
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 2
            29   21  23 1
            30    1   2 1
            31    1   3 1
            32   26  29 1
            33    6  30 1 #Down


entry: C15521
name: --- - Alkanesulfonate
formula: CH3O3SR
kcf:
ATOM        6
            1   S4a S    21.7979  -17.6496
            2   O3c O    21.7979  -16.2496
            3   O1d O    23.1979  -17.6496
            4   O3c O    21.7979  -19.0496
            5   C1b C    20.3979  -17.6496
            6   R   R    19.6871  -16.4178
BOND        5
            1     1   2 2
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     5   6 1


entry: C15522
name: --- - 4a-Hydroxytetrahydrobiopterin
formula: C9H15N5O4
kcf:
ATOM        18
            1   C2y C    29.9854  -21.6670
            2   C1z C    29.9854  -20.2545
            3   N1x N    28.7647  -22.3822
            4   N2x N    31.2063  -22.3647
            5   N1x N    28.7530  -19.5511
            6   C5x C    31.2063  -19.5452
            7   C1x C    27.5323  -21.6787
            8   C2y C    32.4038  -21.6670
            9   C1y C    27.5090  -20.2661
            10  N2x N    32.4038  -20.2545
            11  O5x O    31.2063  -18.1559
            12  N1a N    33.6131  -22.3647
            13  C1c C    26.3347  -19.6440
            14  C1c C    25.1429  -20.3649
            15  O1a O    26.3173  -18.2547
            16  C1a C    23.9279  -19.6848
            17  O1a O    25.1021  -21.7544
            18  O1a O    29.9854  -18.8545
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 2
            19    2  18 1


entry: C15523
name: --- - 2,6-Dihydroxynicotinate
formula: C6H5NO4
kcf:
ATOM        11
            1   C8y C    29.4199  -20.2618
            2   C6a C    30.5627  -20.8911
            3   C8x C    28.2005  -20.9740
            4   C8y C    29.4199  -18.8497
            5   O6a O    30.5627  -22.3540
            6   O6a O    31.7694  -20.1851
            7   C8x C    26.9875  -20.2618
            8   N5x N    28.2005  -18.1565
            9   C8y C    26.9875  -18.8497
            10  O1a O    25.7808  -18.1565
            11  O1a O    30.6234  -18.1493
BOND        11
            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     7   9 1
            9     9  10 1
            10    8   9 2
            11    4  11 1


entry: C15524
name: --- - Phenylglyoxylyl-CoA
formula: C29H40N7O18P3S
kcf:
ATOM        58
            1   N4y N    26.9323  -17.0843
            2   C1y C    26.3960  -19.3265
            3   C8y C    24.6718  -17.0843
            4   C8x C    26.9323  -15.7742
            5   C1y C    26.0062  -20.5452
            6   O2x O    25.3238  -18.5527
            7   C8y C    24.6718  -15.7742
            8   N5x N    23.5384  -17.7423
            9   N5x N    25.8051  -15.1162
            10  C1y C    24.6840  -20.5452
            11  O1a O    26.7616  -21.5870
            12  C1y C    24.2756  -19.3083
            13  C8y C    23.5384  -15.1284
            14  C8x C    22.4172  -17.0843
            15  O2b O    24.0197  -21.4713
            16  C1b C    23.0631  -18.9305
            17  N5x N    22.4172  -15.7742
            18  N1a N    23.5324  -13.8365
            19  P1b P    22.6427  -21.4591
            20  O2b O    21.2961  -19.7652
            21  O1c O    22.7463  -20.2283
            22  O1c O    21.3814  -21.4896
            23  O3b O    22.6367  -22.7631
            24  P1b P    19.2306  -19.7896
            25  O2c O    19.2306  -22.5254
            26  O1c O    19.2428  -18.4795
            27  O3b O    17.9327  -19.7956
            28  P1b P    19.2366  -25.1638
            29  O2b O    20.5833  -25.1332
            30  O1c O    19.2122  -26.6931
            31  O3b O    17.9388  -25.1394
            32  C1b C    21.6982  -24.4935
            33  C1d C    22.8194  -25.1394
            34  C1c C    23.9406  -24.4874
            35  C1a C    22.8072  -26.2849
            36  C1a C    22.7890  -23.7989
            37  C5a C    25.0617  -25.1394
            38  O1a O    23.9406  -23.1957
            39  N1b N    26.1767  -24.4874
            40  O5a O    25.0617  -26.4311
            41  C1b C    27.2979  -25.1394
            42  C1b C    28.4191  -24.4874
            43  C5a C    29.5402  -25.1332
            44  N1b N    30.6552  -24.4874
            45  O5a O    29.5402  -26.4311
            46  C1b C    31.7764  -25.1332
            47  C1b C    32.8975  -24.4874
            48  S2a S    34.0185  -25.1332
            49  C5a C    35.1397  -24.4874
            50  C5a C    36.2548  -25.1332
            51  O5a O    35.1397  -23.1957
            52  C8y C    37.3758  -24.4874
            53  C8x C    38.4970  -25.1332
            54  C8x C    37.3758  -23.2017
            55  C8x C    39.6244  -24.4935
            56  C8x C    38.4910  -22.5498
            57  C8x C    39.6122  -23.1957
            58  O5a O    36.2533  -26.5300
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2
            61   50  58 2


entry: C15525
name: --- - 2',3,4,4',6'-Pentahydroxychalcone
formula: C15H12O6
kcf:
ATOM        21
            1   C8y C    26.9163  -21.3023
            2   C5a C    28.1286  -22.0134
            3   C8y C    25.7098  -22.0076
            4   C8y C    26.9221  -19.9034
            5   C2b C    29.3411  -21.3139
            6   O5a O    28.1229  -23.4065
            7   C8x C    24.4916  -21.3023
            8   O1a O    25.7156  -23.4006
            9   C8x C    25.7098  -19.2039
            10  O1a O    28.1403  -19.2098
            11  C2b C    29.3468  -19.9150
            12  C8y C    24.4916  -19.9034
            13  C8y C    30.5650  -19.2215
            14  O1a O    23.2851  -19.2039
            15  C8x C    31.7716  -19.9267
            16  C8x C    30.5650  -17.8226
            17  C8y C    32.9898  -19.2332
            18  C8x C    31.7832  -17.1232
            19  C8y C    32.9955  -17.8343
            20  O1a O    34.2080  -17.1406
            21  O1a O    34.1910  -19.9350
BOND        22
            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     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    9  12 2
            21   18  19 1
            22   17  21 1


entry: C15526
name: --- - 3-Methylhistamine - N(tau)-Methylhistamine
formula: C6H11N3
kcf:
ATOM        9
            1   C8x C    28.3386  -19.6843
            2   C8y C    27.9062  -21.0222
            3   N5x N    27.2051  -18.8605
            4   N4y N    26.4983  -21.0222
            5   C8x C    26.0659  -19.6843
            6   C1b C    29.1090  -21.7123
            7   C1b C    30.3161  -21.0134
            8   N1a N    31.5233  -21.7053
            9   C1a C    25.6963  -22.1247
BOND        9
            1     2   4 1
            2     3   5 2
            3     4   5 1
            4     2   6 1
            5     1   2 2
            6     6   7 1
            7     1   3 1
            8     7   8 1
            9     4   9 1


entry: C15527
name: --- - Precorrin 1
formula: C41H46N4O16
kcf:
ATOM        61
            1   C2y C    27.1620  -17.3989
            2   C1y C    25.9212  -16.7349
            3   C1x C    28.4377  -16.9214
            4   N2x N    26.9347  -18.7737
            5   C1z C    24.9076  -17.7194
            6   C1b C    25.9388  -15.3368
            7   C8y C    29.6842  -17.4456
            8   C2y C    25.5484  -18.9892
            9   C1b C    23.5038  -17.7135
            10  C1a C    24.3834  -16.4263
            11  C1b C    24.7329  -14.6321
            12  C8y C    30.8900  -16.7291
            13  N4x N    29.9814  -18.8146
            14  C2x C    24.8786  -20.2766
            15  C6a C    22.8165  -16.4962
            16  C6a C    24.7503  -13.2283
            17  C8y C    31.9386  -17.6611
            18  C1b C    30.8843  -15.3137
            19  C8y C    31.3735  -18.9426
            20  C8y C    25.5484  -21.5581
            21  O6a O    21.4184  -16.4845
            22  O6a O    23.5212  -15.2845
            23  O6a O    23.5505  -12.5176
            24  O6a O    25.9678  -12.5409
            25  C1b C    33.3366  -17.6554
            26  C6a C    32.0958  -14.6147
            27  C1x C    31.8978  -20.2417
            28  C8y C    24.9076  -22.8163
            29  N4x N    26.9290  -21.7620
            30  C1b C    34.0240  -16.4379
            31  O6a O    32.0958  -13.2166
            32  O6a O    33.3133  -15.3078
            33  C8y C    31.3385  -21.5348
            34  C8y C    25.9154  -23.7832
            35  C1b C    23.5329  -23.0435
            36  C8y C    27.1562  -23.1484
            37  C6a C    35.4277  -16.4263
            38  C8y C    31.9445  -22.8105
            39  N4x N    29.9521  -21.7270
            40  C1b C    25.9038  -25.1872
            41  C6a C    23.0437  -24.3483
            42  C1x C    28.4377  -23.6260
            43  O6a O    36.1210  -15.2088
            44  O6a O    36.1384  -17.6378
            45  C8y C    30.9250  -23.7601
            46  C1b C    33.2957  -22.4377
            47  C8y C    29.6959  -23.1018
            48  C1b C    24.6747  -25.8919
            49  O6a O    21.6689  -24.5814
            50  O6a O    23.9290  -25.4260
            51  C1b C    31.0589  -25.1522
            52  C6a C    34.2861  -23.4163
            53  C6a C    24.6689  -27.3016
            54  C1b C    32.3404  -25.7347
            55  O6a O    35.6376  -23.0494
            56  O6a O    33.9366  -24.7736
            57  O6a O    23.4631  -27.9890
            58  O6a O    25.8746  -28.0007
            59  C6a C    32.4686  -27.1327
            60  O6a O    31.3211  -27.9366
            61  O6a O    33.7560  -27.7094
BOND        65
            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     4   8 1
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   19  27 1
            27   20  28 2
            28   20  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 1
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42   37  43 1
            43   37  44 2
            44   38  45 1
            45   38  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   41  50 2
            50   45  51 1
            51   46  52 1
            52   48  53 1
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   53  58 2
            58   54  59 1
            59   59  60 1
            60   59  61 2
            61    5   8 1
            62   17  19 2
            63   34  36 2
            64   42  47 1
            65   45  47 2


entry: C15530
name: --- - Corydaline - (+)-Corydaline
formula: C22H27NO4
kcf:
ATOM        27
            1   C1y C    28.7991  -19.5649
            2   C8y C    27.5739  -18.8881
            3   N1y N    30.0069  -18.8590
            4   C1y C    28.7350  -20.9594
            5   C8y C    27.5623  -17.4878
            6   C8x C    26.3720  -19.6116
            7   C1x C    31.2146  -19.5416
            8   C1x C    29.9894  -17.4587
            9   C8y C    30.0302  -21.6479
            10  C8x C    26.3312  -16.7936
            11  C1x C    28.7641  -16.7702
            12  C8y C    25.1409  -18.9290
            13  C8y C    31.2321  -20.9419
            14  C8x C    30.0360  -23.0481
            15  C8y C    25.1175  -17.5228
            16  O2a O    23.9448  -19.6466
            17  C8y C    32.4398  -21.6362
            18  C8x C    31.2496  -23.7308
            19  O2a O    23.8981  -16.8460
            20  C1a C    22.7254  -18.9698
            21  C8y C    32.4574  -23.0247
            22  O2a O    33.6535  -20.9185
            23  C1a C    22.7022  -17.5638
            24  O2a O    33.6709  -23.7249
            25  C1a C    34.8670  -21.6012
            26  C1a C    34.8903  -23.0130
            27  C1a C    27.6369  -21.6460
BOND        30
            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     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26    8  11 1
            27    9  13 2
            28   12  15 2
            29   18  21 1
            30    4  27 1 #Down


entry: C15531
name: --- - 2'-O-Methylisoliquiritigenin
formula: C16H14O4
kcf:
ATOM        20
            1   C8y C    26.9761  -21.2779
            2   C5a C    28.1873  -21.9710
            3   C8y C    25.7648  -21.9710
            4   C8x C    26.9761  -19.8744
            5   C2b C    29.3929  -21.2721
            6   O5a O    28.1873  -23.3687
            7   C8x C    24.5477  -21.2779
            8   O2a O    25.7648  -23.3744
            9   C8x C    25.7648  -19.1698
            10  C2b C    29.3929  -19.8744
            11  C8y C    24.5477  -19.8744
            12  C8y C    30.6100  -19.1698
            13  O1a O    23.3362  -19.1698
            14  C8x C    31.8155  -19.8744
            15  C8x C    30.5984  -17.7721
            16  C8x C    33.0268  -19.1698
            17  C8x C    31.8098  -17.0733
            18  C8y C    33.0268  -17.7721
            19  O1a O    34.2382  -17.0733
            20  C1a C    24.5464  -24.0779
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    9  11 1
            20   17  18 1
            21    8  20 1


entry: C15532
name: --- - N-Acetyl-L-citrulline
formula: C8H15N3O4
kcf:
ATOM        15
            1   C1b C    27.5533  -19.9098
            2   C1b C    28.7520  -20.6313
            3   C1c C    26.3257  -20.5847
            4   C1b C    29.9798  -19.9563
            5   C6a C    25.1329  -19.8632
            6   N1b N    26.3025  -21.9812
            7   N1b N    31.1783  -20.6779
            8   O6a O    23.9052  -20.5498
            9   O6a O    25.1562  -18.4610
            10  C5a C    32.4003  -19.9970
            11  N1a N    33.5988  -20.7185
            12  O5a O    32.4236  -18.5948
            13  C5a C    27.5154  -22.7088
            14  C1a C    28.7473  -22.0249
            15  O5a O    27.4922  -24.0799
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12    6  13 1
            13   13  14 1
            14   13  15 2


entry: C15533
name: --- - 4-Fluoro-L-threonine
formula: C4H8FNO3
kcf:
ATOM        9
            1   C1c C    28.1616  -20.6431
            2   C1c C    29.4049  -19.9836
            3   C6a C    26.9941  -19.9018
            4   N1a N    28.1090  -22.0383
            5   C1b C    30.5898  -20.7365
            6   O1a O    29.4575  -18.5886
            7   O6a O    25.7508  -20.5556
            8   O6a O    26.9883  -18.5068
            9   X   F    31.8416  -20.0826
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1


entry: C15534
name: --- - 2-Arylethylamine
formula: C2H6NR
kcf:
ATOM        4
            1   C1b C    18.4800  -17.6400
            2   C1b C    19.6924  -18.3400
            3   R   R    17.2676  -18.3400
            4   N1a N    20.8879  -17.6496
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C15535
name: --- - N-Acetyl-2-arylethylamine
formula: C4H8NOR
kcf:
ATOM        7
            1   C1b C    28.1563  -19.8924
            2   C1b C    29.3744  -20.5957
            3   R   R    26.9383  -20.5957
            4   N1b N    30.5755  -19.9020
            5   C5a C    31.7891  -20.6026
            6   C1a C    33.0043  -19.9009
            7   O5a O    31.7891  -21.9800
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2


