# compounds

entry: C13524
formula: C20H24ClN3S. CH4SO3
name:
--- 
- Prochlorperazine mesylate
- Prochlorperazine mesilate
- Novamin
- Prochlorperazine methanesulfonate

kcf:
ATOM        30
            1   N1y N    17.0100  -17.9900
            2   C8y C    15.8200  -18.6900
            3   C8y C    18.2700  -18.6900
            4   C1b C    17.0100  -16.5900
            5   C8y C    15.8200  -20.0900
            6   C8x C    14.6300  -17.9900
            7   C8y C    18.2700  -20.0900
            8   C8x C    19.4600  -17.9900
            9   C1b C    18.2000  -15.8200
            10  S2x S    17.0100  -20.7900
            11  C8x C    14.6300  -20.7900
            12  C8x C    13.3700  -18.6900
            13  C8x C    19.4600  -20.7900
            14  C8y C    20.6500  -18.6900
            15  C1b C    18.2000  -14.4900
            16  C8x C    13.3700  -20.0900
            17  C8x C    20.6500  -20.0900
            18  N1y N    19.3900  -13.7200
            19  C1x C    20.6500  -14.4200
            20  C1x C    19.3900  -12.3200
            21  C1x C    21.8400  -13.7200
            22  C1x C    20.6500  -11.6200
            23  N1y N    21.8400  -12.3200
            24  C1a C    23.1000  -11.6200
            25  X   Cl   21.8400  -17.9900
            26  S4a S    28.0700  -17.0100
            27  C1a C    26.6700  -17.0100
            28  O1d O    29.4700  -17.0100
            29  O3c O    28.0700  -15.6100
            30  O3c O    28.0700  -18.4100
BOND        32
            1     5  10 1
            2     5  11 1
            3     6  12 2
            4     7  13 1
            5     8  14 2
            6     9  15 1
            7    11  16 2
            8    13  17 2
            9    15  18 1
            10   18  19 1
            11   18  20 1
            12   19  21 1
            13   20  22 1
            14   21  23 1
            15   23  24 1
            16    7  10 1
            17   12  16 1
            18   14  17 1
            19   22  23 1
            20    1   2 1
            21    1   3 1
            22    1   4 1
            23    2   5 2
            24    2   6 1
            25    3   7 2
            26    3   8 1
            27    4   9 1
            28   14  25 1
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   26  30 2


entry: C13526
name: --- - Sennoside B
formula: C42H38O20
kcf:
ATOM        62
            1   C1y C    20.4853  -14.3284
            2   C1y C    20.4852  -18.0573
            3   C8y C    21.6506  -13.6759
            4   C8y C    19.2734  -13.6759
            5   C8y C    21.6505  -18.7099
            6   C8y C    19.3199  -18.7099
            7   C8y C    21.6506  -12.3242
            8   C8x C    22.8158  -14.3751
            9   C8y C    19.2733  -12.2775
            10  C8x C    18.1081  -14.3284
            11  C8y C    21.6505  -20.1082
            12  C8x C    22.8624  -18.0573
            13  C8y C    19.3199  -20.1082
            14  C8x C    18.1081  -18.0573
            15  C5x C    20.4853  -11.6250
            16  C8y C    22.8625  -11.6250
            17  C8y C    24.0277  -13.6759
            18  C8y C    18.1081  -11.6250
            19  C8x C    16.9428  -13.6759
            20  C5x C    20.4852  -20.7608
            21  C8y C    22.8158  -20.8074
            22  C8y C    24.0277  -18.7565
            23  C8y C    18.1081  -20.7608
            24  C8x C    16.9428  -18.7099
            25  O5x O    20.4853  -10.2267
            26  C8x C    24.0277  -12.3242
            27  O1a O    22.8625  -10.2733
            28  C6a C    25.1930  -14.3751
            29  O2a O    18.1081  -10.2267
            30  C8x C    16.9428  -12.2775
            31  O5x O    20.4852  -22.1591
            32  C8x C    24.0277  -20.1082
            33  O1a O    22.8158  -22.1591
            34  C6a C    25.1930  -18.0573
            35  O2a O    18.1081  -22.1591
            36  C8x C    16.9428  -20.1082
            37  O6a O    26.3583  -13.6759
            38  O6a O    25.1930  -15.7268
            39  C1y C    16.9428   -9.5741
            40  O6a O    26.4049  -18.7565
            41  O6a O    25.1930  -16.7056
            42  C1y C    16.9428  -22.8117
            43  O2x O    16.9428   -8.1758
            44  C1y C    15.7309  -10.2267
            45  O2x O    15.7309  -22.1125
            46  C1y C    16.9428  -24.1634
            47  C1y C    15.7309   -7.5232
            48  C1y C    14.5657   -9.5741
            49  O1a O    15.7775  -11.6250
            50  C1y C    14.5656  -22.8117
            51  C1y C    15.7309  -24.8626
            52  O1a O    18.1081  -24.8626
            53  C1y C    14.5657   -8.2224
            54  C1b C    15.7309   -6.1715
            55  O1a O    13.4004  -10.2733
            56  C1y C    14.5656  -24.1634
            57  C1b C    13.3537  -22.1125
            58  O1a O    15.7309  -26.2143
            59  O1a O    13.3538   -7.5232
            60  O1a O    14.5657   -5.4723
            61  O1a O    13.3537  -24.8626
            62  O1a O    12.1884  -22.8117
BOND        69
            1     1   2 1
            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     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   12  22 2
            22   13  23 1
            23   14  24 2
            24   15  25 2
            25   16  26 2
            26   16  27 1
            27   17  28 1
            28   18  29 1
            29   18  30 2
            30   20  31 2
            31   21  32 2
            32   21  33 1
            33   22  34 1
            34   23  35 1
            35   23  36 2
            36   28  37 1
            37   28  38 2
            38   39  29 1 #Up
            39   34  40 1
            40   34  41 2
            41   42  35 1 #Up
            42   39  43 1
            43   39  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   47  54 1 #Up
            54   48  55 1 #Up
            55   50  56 1
            56   50  57 1 #Up
            57   51  58 1 #Up
            58   53  59 1 #Down
            59   54  60 1
            60   56  61 1 #Down
            61    9  15 1
            62   13  20 1
            63   17  26 1
            64   19  30 1
            65   22  32 1
            66   24  36 1
            67   48  53 1
            68   51  56 1
            69   57  62 1


entry: C13534
name: --- - Hydrocotarnine hydrochloride
formula: C12H15NO3. HCl
kcf:
ATOM        17
            1   C8y C    22.3759  -14.3262
            2   C8y C    22.3759  -15.7262
            3   C1x C    23.5883  -16.4262
            4   N1y N    24.8006  -15.7262
            5   C1x C    24.8006  -14.3262
            6   C1x C    23.5883  -13.6263
            7   C8x C    21.1635  -13.6263
            8   C8y C    19.9511  -14.3262
            9   C8y C    19.9511  -15.7262
            10  C8y C    21.1635  -16.4262
            11  O2x O    18.6197  -13.8936
            12  C1x C    17.7968  -15.0262
            13  O2x O    18.6197  -16.1588
            14  C1a C    26.0144  -16.4270
            15  O2a O    21.1635  -17.8260
            16  C1a C    22.3753  -18.5256
            17  X   Cl   29.3766  -15.9133
BOND        18
            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     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    4  14 1
            17   10  15 1
            18   15  16 1


entry: C13540
name: --- - Perphenazine maleate
formula: C21H26ClN3OS. C4H4O4
kcf:
ATOM        35
            1   C8x C    16.8000  -20.7200
            2   C8x C    17.9900  -20.0200
            3   C8y C    17.9900  -18.6200
            4   C8x C    16.8000  -17.9200
            5   C8y C    15.5400  -20.0200
            6   C8y C    15.5400  -18.6200
            7   N1y N    14.3500  -17.9200
            8   S2x S    14.3500  -20.7200
            9   C8y C    13.0900  -20.0200
            10  C8y C    13.0900  -18.6200
            11  C8x C    11.9000  -17.9200
            12  C8x C    10.7100  -18.6200
            13  C8x C    10.7100  -20.0200
            14  C8x C    11.9000  -20.7200
            15  C1b C    14.3500  -16.5200
            16  C1b C    15.5400  -15.8200
            17  C1b C    15.5400  -14.4200
            18  N1y N    16.7300  -13.7200
            19  C1x C    17.9900  -14.4200
            20  C1x C    19.1800  -13.7200
            21  N1y N    19.1800  -12.3200
            22  C1x C    17.9900  -11.6200
            23  C1x C    16.7300  -12.3200
            24  C1b C    20.3700  -11.6200
            25  C1b C    21.6300  -12.3200
            26  O1a O    22.8200  -11.6200
            27  X   Cl   19.1800  -17.9200
            28  C2b C    28.9800  -16.1000
            29  C2b C    30.3800  -16.1000
            30  C6a C    28.2800  -17.3600
            31  O6a O    26.8800  -17.3600
            32  O6a O    28.9800  -18.5500
            33  C6a C    31.0800  -17.3600
            34  O6a O    32.4800  -17.3600
            35  O6a O    30.3800  -18.5500
BOND        37
            1     7  15 1
            2     6   7 1
            3    15  16 1
            4     7  10 1
            5    16  17 1
            6     9   8 1
            7    17  18 1
            8     8   5 1
            9     2   3 1
            10    3   4 2
            11    4   6 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  18 1
            18   21  24 1
            19    5   1 1
            20   24  25 1
            21    9  10 2
            22   25  26 1
            23   10  11 1
            24   11  12 2
            25   12  13 1
            26   13  14 2
            27   14   9 1
            28    1   2 2
            29    5   6 2
            30    3  27 1
            31   28  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 2
            35   29  33 1
            36   33  34 2
            37   33  35 1


entry: C13542
name: --- - Lactitol dihydrate
formula: C11H22O11. 2H2O
kcf:
ATOM        24
            1   C1y C    15.2952  -17.2297
            2   C1y C    15.2952  -18.6308
            3   C1y C    16.5124  -19.3347
            4   C1y C    17.7225  -18.6308
            5   C1y C    17.7225  -17.2297
            6   O2x O    16.5124  -16.5327
            7   O1a O    14.0884  -16.5321
            8   O1a O    18.9372  -19.3339
            9   O1a O    14.0884  -19.3354
            10  O1a O    16.5141  -20.7358
            11  O2a O    18.9372  -16.5336
            12  C1c C    18.9279  -15.1317
            13  C1c C    20.1389  -14.4278
            14  C1c C    21.3499  -15.1317
            15  C1b C    22.5607  -14.4278
            16  O1a O    23.7646  -15.1317
            17  C1c C    17.7171  -14.4347
            18  C1b C    16.5061  -15.1388
            19  O1a O    15.2952  -14.4418
            20  O1a O    20.1389  -13.0267
            21  O1a O    21.3499  -16.5327
            22  O1a O    17.7100  -13.0338
            23  O0  O    27.8621  -17.2297
            24  O0  O    27.8621  -17.2297
BOND        22
            1     4   5 1
            2    12  11 1 #Down
            3     5   6 1
            4    12  13 1
            5     6   1 1
            6    13  14 1
            7    14  15 1
            8     1   7 1 #Up
            9    15  16 1
            10   12  17 1
            11    4   8 1 #Down
            12   17  18 1
            13    1   2 1
            14   18  19 1
            15    2   9 1 #Up
            16   13  20 1 #Down
            17    2   3 1
            18   14  21 1 #Down
            19    3  10 1 #Up
            20   17  22 1 #Up
            21    3   4 1
            22    5  11 1 #Up


entry: C13546
name: --- - Olprinone hydrochloride - E 1020
formula: C14H10N4O. HCl
kcf:
ATOM        20
            1   C8y C    20.8302  -17.3839
            2   C8y C    20.8302  -18.7860
            3   N4x N    22.0454  -19.4871
            4   C8y C    23.2606  -18.7860
            5   C8y C    23.2606  -17.3839
            6   C8x C    22.0454  -16.6828
            7   O5x O    19.6150  -19.4871
            8   C1a C    24.4757  -19.4871
            9   C3b C    19.6150  -16.6828
            10  N3a N    18.3998  -15.9818
            11  C8y C    24.4757  -16.6828
            12  C8x C    25.6909  -17.3839
            13  N4y N    26.9061  -16.6828
            14  C8y C    26.9061  -15.2807
            15  C8x C    25.6909  -14.5796
            16  C8x C    24.4757  -15.2807
            17  C8x C    28.2148  -17.1035
            18  C8x C    29.0561  -15.9818
            19  N5x N    28.2148  -14.8601
            20  X   Cl   28.0467  -19.6700
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     1   9 1
            10    9  10 3
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2


entry: C13547
name: --- - Norcholestenol iodomethyl (131 I) - Norcholestenol iodomethyl ((sup 131)I)
formula: C27H45IO
kcf:
ATOM        29
            1   C1x C     1.6500   -4.3000
            2   C1y C     1.6500   -5.1125
            3   C1x C     2.3537   -5.5167
            4   C1x C     2.3537   -3.8917
            5   C2y C     3.0574   -4.3000
            6   C2y C     3.0538   -5.1125
            7   C1y C     3.7540   -5.5197
            8   C1x C     4.4619   -5.1186
            9   C1y C     3.7611   -3.8947
            10  C1y C     4.4620   -4.3078
            11  C1x C     4.4713   -2.6830
            12  C1x C     3.7678   -3.0844
            13  C1z C     5.1722   -3.0961
            14  C1y C     5.1623   -3.9039
            15  C1x C     6.5623   -3.9211
            16  C1x C     6.5722   -3.1133
            17  C1y C     5.8751   -2.6987
            18  C1c C     5.8708   -1.8833
            19  C1a C     5.1668   -1.4828
            20  C1b C     6.5750   -1.4792
            21  C1b C     7.2750   -1.8792
            22  C1b C     7.9792   -1.4750
            23  C1c C     8.6792   -1.8750
            24  C1a C     9.3840   -1.4686
            25  C1a C     8.6818   -2.6875
            26  O1a O     0.9441   -5.5170
            27  C1b C     3.7505   -6.3322
            28  X   I     3.0468   -6.7375
            29  C1a C     5.1667   -2.2833
BOND        32
            1     7   8 1
            2    13  14 1
            3    15  16 1
            4    16  17 1
            5    17  13 1
            6    14  15 1
            7     8  10 1
            8    17  18 1 #Up
            9     9   5 1
            10   18  19 1 #Down
            11    5   4 1
            12   18  20 1
            13    4   1 1
            14   20  21 1
            15   21  22 1
            16    1   2 1
            17   22  23 1
            18    9  10 1
            19   23  24 1
            20   10  14 1
            21   23  25 1
            22   13  11 1
            23   11  12 1
            24   12   9 1
            25    2  26 1 #Up
            26    2   3 1
            27    7  27 1 #Up
            28    3   6 1
            29   27  28 1
            30    5   6 2
            31    6   7 1
            32   13  29 1 #Up


entry: C13548
name: --- - Alprostadil alfadex - G 511
formula: C36H60O30. C20H34O5
kcf:
ATOM        91
            1   C1y C     8.2886  -14.4130
            2   C1y C     8.2828  -15.7852
            3   C5x C     6.9844  -13.9934
            4   C1b C     9.4680  -13.7268
            5   C1y C     7.0013  -16.2048
            6   C2b C     9.4680  -16.4601
            7   C1x C     6.1848  -15.1046
            8   O5x O     6.5591  -12.7004
            9   C1b C    10.6475  -14.4130
            10  O1a O     6.5930  -17.5035
            11  C2b C    10.6475  -15.7852
            12  C1b C    11.8328  -13.7268
            13  C1c C    11.8328  -16.4601
            14  C1b C    13.0064  -14.4130
            15  C1b C    13.0121  -15.7852
            16  O1a O    11.8328  -17.8266
            17  C1b C    14.1915  -13.7268
            18  C1b C    14.1915  -16.4601
            19  C1b C    15.3767  -14.4130
            20  C1b C    15.3767  -15.7852
            21  C6a C    16.5563  -13.7268
            22  C1b C    16.5563  -16.4601
            23  O6a O    17.7357  -14.4186
            24  O6a O    16.5808  -12.3999
            25  C1a C    17.7415  -15.7852
            26  C1y C    24.9879   -9.6485
            27  C1y C    24.9879  -11.0111
            28  C1y C    26.1679  -11.6925
            29  O2x O    27.3481  -11.0111
            30  C1y C    27.3481   -9.6485
            31  C1y C    26.1679   -8.9672
            32  C1b C    28.9369  -11.6925
            33  C1y C    30.1170  -11.0111
            34  C1y C    30.1170   -9.6485
            35  O2x O    28.7325   -8.9672
            36  O2x O    31.2971  -11.6925
            37  C1y C    32.4772  -11.0111
            38  C1y C    32.4772   -9.6485
            39  C1y C    31.2971   -8.9672
            40  O1a O    26.1679   -7.6047
            41  O1a O    33.6612   -8.9649
            42  O1a O    23.8078   -8.9672
            43  O1a O    31.2971   -7.6048
            44  O1a O    28.9369  -13.0551
            45  O2x O    23.8078  -11.6925
            46  C1y C    23.8078  -13.5320
            47  O2x O    24.9879  -14.2815
            48  C1b C    26.1679  -13.6002
            49  C1b C    31.2971  -13.6002
            50  C1y C    32.4772  -14.2815
            51  C1y C    33.6573  -13.6002
            52  O2x O    33.6573  -11.6925
            53  C1y C    22.6278  -14.2815
            54  C1y C    22.6277  -15.6441
            55  C1y C    23.8077  -16.3255
            56  C1y C    24.9879  -15.6441
            57  O2x O    32.4772  -15.6441
            58  C1y C    33.6573  -16.3255
            59  C1y C    34.8374  -15.6441
            60  C1y C    34.8373  -14.2815
            61  O1a O    27.3315  -14.2721
            62  O1a O    30.1375  -14.2699
            63  O1a O    36.0396  -13.5870
            64  O1a O    21.4294  -16.3362
            65  O1a O    21.4148  -13.6148
            66  O2x O    23.8077  -18.0967
            67  O1a O    36.0396  -16.3385
            68  O2x O    33.6573  -18.0968
            69  C1b C    31.2971  -16.3255
            70  C1y C    31.2971  -18.0969
            71  C1y C    32.4773  -18.7782
            72  C1y C    24.9878  -18.7782
            73  O2x O    26.1679  -18.0969
            74  C1b C    26.1679  -16.3255
            75  O1a O    27.3316  -15.6535
            76  C1y C    24.9878  -20.1409
            77  C1y C    26.1678  -20.8223
            78  C1y C    27.3480  -20.1410
            79  C1y C    27.3480  -18.7783
            80  O2x O    30.1171  -18.7782
            81  C1y C    30.1171  -20.1409
            82  C1y C    31.2972  -20.8222
            83  C1y C    32.4773  -20.1409
            84  O1a O    23.8077  -20.8221
            85  O2x O    28.7506  -20.8330
            86  O1a O    31.2973  -22.1846
            87  O1a O    26.1677  -22.1847
            88  C1b C    28.5463  -18.0862
            89  O1a O    33.6612  -20.8244
            90  O1a O    30.1375  -15.6557
            91  O1a O    28.5554  -16.7344
BOND        97
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   33  32 1 #Down
            33   33  34 1
            34   34  35 1 #Up
            35   30  35 1 #Up
            36   33  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   34  39 1
            41   31  40 1 #Up
            42   38  41 1 #Up
            43   26  42 1 #Down
            44   39  43 1 #Down
            45   32  44 1
            46   27  45 1 #Up
            47   46  45 1 #Up
            48   46  47 1
            49   28  48 1 #Down
            50   50  49 1 #Down
            51   51  50 1
            52   52  51 1 #Up
            53   37  52 1 #Up
            54   46  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   47  56 1
            59   50  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   51  60 1
            64   48  61 1
            65   49  62 1
            66   60  63 1 #Down
            67   54  64 1 #Down
            68   53  65 1 #Up
            69   55  66 1 #Up
            70   59  67 1 #Up
            71   58  68 1 #Up
            72   70  69 1 #Down
            73   70  71 1
            74   71  68 1 #Up
            75   72  66 1 #Up
            76   72  73 1
            77   56  74 1 #Down
            78   74  75 1
            79   72  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   73  79 1
            84   70  80 1
            85   80  81 1
            86   81  82 1
            87   82  83 1
            88   71  83 1
            89   76  84 1 #Up
            90   78  85 1 #Up
            91   81  85 1 #Up
            92   82  86 1 #Up
            93   77  87 1 #Down
            94   79  88 1 #Down
            95   83  89 1 #Down
            96   69  90 1
            97   88  91 1


entry: C13550
formula: C27H46O2
name:
--- 
- 24-Hydroxycholesterol
- Cerebrosterol
- Cholest-5-ene-3,24-diol
- (24S)-24-Hydroxycholesterol

kcf:
ATOM        29
            1   C1y C    15.2133  -12.1333
            2   C1y C    14.0000  -12.8333
            3   C1z C    15.2133  -10.7800
            4   C1x C    17.5467  -12.1333
            5   C1y C    12.8333  -12.1333
            6   C1x C    14.0000  -14.1867
            7   C1y C    16.3800  -10.1267
            8   C1x C    14.0000  -10.1267
            9   C1a C    15.1667   -9.4267
            10  C1x C    17.5467  -10.7800
            11  C1z C    11.6667  -12.8333
            12  C1x C    12.8333  -10.7800
            13  C2x C    12.8333  -14.8400
            14  C1c C    16.3800   -8.7733
            15  C2y C    11.6667  -14.1867
            16  C1x C    10.5000  -12.1333
            17  C1a C    11.6667  -11.4800
            18  C1b C    17.5933   -8.0733
            19  C1a C    15.1667   -8.0733
            20  C1x C    10.5000  -14.8400
            21  C1x C     9.3333  -12.8333
            22  C1b C    18.7600   -8.7733
            23  C1y C     9.3333  -14.1867
            24  C1c C    19.9733   -8.0733
            25  O1a O     8.1200  -14.8400
            26  C1c C    21.1867   -8.7733
            27  C1a C    22.3533   -8.0733
            28  C1a C    21.1867  -10.1267
            29  O1a O    19.9733   -6.6733
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    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


entry: C13553
name: --- - Colistin sodium methanesulfonate - Colistimethate sodium
formula: C49H88N16O27S5R. 5Na
comment: Colistin A component (R = 6-methyloctanoic acid) Colistin B component (R = 6-methylheptanoic acid)
kcf:
ATOM        103
            1   C1y C    24.8009  -11.9720
            2   N1x N    24.8009  -13.3639
            3   N1x N    27.2134  -11.9720
            4   C5x C    26.0071  -11.2761
            5   C5x C    29.6257  -11.9720
            6   C1y C    28.4195  -11.2761
            7   C1y C    32.0383  -11.9720
            8   N1x N    30.8320  -11.2761
            9   C5x C    23.5947  -14.0596
            10  C1y C    23.5947  -15.4514
            11  C1x C    24.8009  -16.1472
            12  C1x C    24.8009  -17.5391
            13  N1x N    26.0071  -18.2350
            14  C5x C    27.2134  -17.5391
            15  C1y C    28.4195  -18.2350
            16  N1x N    29.6257  -17.5391
            17  C5x C    30.8320  -18.2350
            18  C1y C    32.0383  -17.5391
            19  O5x O    26.0071   -9.8843
            20  C1c C    34.4508  -11.9720
            21  C1b C    33.2445  -11.2761
            22  C1b C    28.4195   -9.4667
            23  C5x C    32.0383  -13.3639
            24  C1a C    35.6569  -11.2761
            25  C1a C    34.4508  -13.3639
            26  O5x O    30.8320  -14.0596
            27  C1c C    29.6257   -8.7708
            28  C1a C    30.8784   -9.4667
            29  C1a C    29.6257   -7.3326
            30  O5x O    29.6257  -13.3639
            31  C1b C    23.5947  -11.2761
            32  O5x O    22.3884  -13.3639
            33  N1b N    22.3884  -16.1472
            34  O5x O    27.2134  -16.1472
            35  C1c C    28.4195  -19.7661
            36  O1a O    29.6257  -20.4620
            37  C1a C    27.2134  -20.4620
            38  O5x O    30.8320  -19.6268
            39  N1x N    32.0383  -16.1472
            40  C5x C    33.4300  -16.1472
            41  N1x N    33.2445  -14.0596
            42  C1y C    34.1260  -14.9875
            43  C1b C    35.5178  -14.9875
            44  C1b C    33.2435  -18.2352
            45  C1b C    33.2450  -19.6268
            46  N1b N    34.4506  -20.3223
            47  C1b C    23.5942   -9.8845
            48  N1b N    22.3888   -9.1920
            49  C5a C    21.1839  -15.4523
            50  C1c C    19.9785  -16.1481
            51  N1b N    18.7732  -15.4523
            52  C5a C    17.5676  -16.1481
            53  C1c C    16.3622  -15.4523
            54  N1b N    15.1568  -16.1481
            55  C5a C    13.9513  -15.4523
            56  C1c C    12.7459  -16.1481
            57  N1b N    11.5406  -15.4523
            58  O5a O    21.1837  -14.0604
            59  C1b C    19.9785  -17.5401
            60  O5a O    17.5676  -17.5401
            61  C1c C    16.3622  -13.7821
            62  C1a C    15.1535  -13.0842
            63  O1a O    17.5644  -13.0881
            64  O5a O    13.9513  -14.0604
            65  C1b C    12.7459  -17.5401
            66  C1b C    18.7695  -18.2329
            67  N1b N    18.7658  -19.6248
            68  C1b C    17.5586  -20.3175
            69  C1b C    11.5353  -18.2392
            70  N1b N    11.5326  -19.6282
            71  C1b C    10.3334  -20.3345
            72  O5x O    34.1171  -17.3605
            73  R   R    10.3293  -16.1517
            74  C1b C    21.2054   -9.8791
            75  S4a S    20.0206   -9.1988
            76  O0  O    18.8150   -8.5028 #-
            77  O3c O    19.3372  -10.3863
            78  O3c O    20.7257   -7.9735
            79  S4a S     9.0964  -19.6333
            80  O0  O     7.8909  -18.9373 #-
            81  O3c O     8.4130  -20.8284
            82  O3c O     9.7949  -18.4119
            83  S4a S    16.3466  -19.6134
            84  O0  O    15.1411  -18.9174 #-
            85  O3c O    17.0404  -18.4156
            86  O3c O    15.6451  -20.8245
            87  C1b C    36.2002  -16.1692
            88  N1b N    37.5875  -16.1691
            89  C1b C    38.2754  -17.3599
            90  S4a S    39.6754  -17.3598
            91  O3c O    41.0674  -17.3598
            92  O0  O    39.6754  -15.9409 #-
            93  O3c O    39.6755  -18.7250
            94  C1b C    35.6593  -19.6238
            95  S4a S    36.8818  -20.3294
            96  O0  O    38.0940  -21.0292 #-
            97  O3c O    37.5965  -19.0921
            98  O3c O    36.1965  -21.5158
            99  Z   Na    7.7624  -17.8711 #+
            100 Z   Na   13.2467  -18.8055 #+
            101 Z   Na   39.5438  -21.0678 #+
            102 Z   Na   39.4418  -14.7867 #+
            103 Z   Na   16.8465   -8.4240 #+
BOND        98
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     3   6 1
            6     7   8 1
            7     5   8 1
            8     2   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    4  19 2
            19   20  21 1
            20    7  21 1
            21    6  22 1
            22    7  23 1
            23   20  24 1
            24   20  25 1
            25   23  26 2
            26   22  27 1
            27   27  28 1
            28   27  29 1
            29    5  30 2
            30    1  31 1
            31    9  32 2
            32   10  33 1
            33   14  34 2
            34   15  35 1
            35   35  36 1
            36   35  37 1
            37   17  38 2
            38   18  39 1
            39   39  40 1
            40   23  41 1
            41   40  42 1
            42   41  42 1
            43   42  43 1
            44   18  44 1
            45   44  45 1
            46   45  46 1
            47   31  47 1
            48   47  48 1
            49   33  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   49  58 2
            59   50  59 1
            60   52  60 2
            61   53  61 1
            62   61  62 1
            63   61  63 1
            64   55  64 2
            65   56  65 1
            66   59  66 1
            67   66  67 1
            68   67  68 1
            69   65  69 1
            70   69  70 1
            71   70  71 1
            72   40  72 2
            73   57  73 1
            74   48  74 1
            75   74  75 1
            76   75  76 1
            77   75  77 2
            78   75  78 2
            79   71  79 1
            80   79  80 1
            81   79  81 2
            82   79  82 2
            83   68  83 1
            84   83  84 1
            85   83  85 2
            86   83  86 2
            87   43  87 1
            88   87  88 1
            89   88  89 1
            90   89  90 1
            91   90  91 2
            92   90  92 1
            93   90  93 2
            94   46  94 1
            95   94  95 1
            96   95  96 1
            97   95  97 2
            98   95  98 2


entry: C13554
name: --- - Prednisolone 21-all-cis-farnesylate
formula: C36H50O6
kcf:
ATOM        42
            1   C1y C    10.4564  -12.9718
            2   C1y C     9.2440  -13.6246
            3   C1z C    10.4564  -11.5727
            4   C1x C    12.8814  -12.9718
            5   C1y C     8.0782  -12.9252
            6   C1x C     9.2440  -15.0237
            7   C1z C    11.6689  -10.9199
            8   C1x C     9.2906  -10.8733
            9   C1a C    10.4097  -10.3603
            10  C1x C    12.8814  -11.6194
            11  C1z C     6.8656  -13.6246
            12  C1y C     8.0782  -11.5727
            13  C1x C     8.0315  -15.7231
            14  C5a C    11.6689   -9.5209
            15  O1a O    12.9746  -10.5468
            16  C2y C     6.8656  -15.0237
            17  C2x C     5.6532  -12.9252
            18  C1a C     6.8656  -12.3189
            19  O1a O     6.8656  -10.8733
            20  C1b C    12.8347   -8.8214
            21  O5a O    10.4564   -8.8214
            22  C2x C     5.6532  -15.7231
            23  C2x C     4.4874  -13.6246
            24  O7a O    14.0471   -9.5209
            25  C5x C     4.4874  -15.0237
            26  C7a C    15.2130   -8.8214
            27  O5x O     3.2749  -15.7231
            28  C2b C    16.4255   -9.5209
            29  O7a O    15.2130   -7.4224
            30  C2c C    17.8077   -9.5346
            31  C1b C    18.5209   -8.3270
            32  C1a C    18.4969  -10.7559
            33  C1b C    19.9111   -8.2940
            34  C2b C    20.6337   -7.1173
            35  C2c C    22.0145   -7.1307
            36  C1b C    22.7536   -8.2957
            37  C1a C    22.6780   -5.8682
            38  C1b C    24.1649   -8.3085
            39  C2b C    24.8999   -9.4668
            40  C2c C    26.2909   -9.4554
            41  C1a C    27.0041  -10.6674
            42  C1a C    26.9688   -8.2583
BOND        45
            1     3   7 1
            2     3   8 1
            3     3   9 1 #Up
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     7  15 1 #Down
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1 #Up
            14   14  20 1
            15   14  21 2
            16   16  22 2
            17   17  23 2
            18   20  24 1
            19   22  25 1
            20   24  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   23  25 1
            28    1   2 1
            29    1   3 1
            30    1   4 1
            31    2   5 1
            32    2   6 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   35  37 1
            41   36  38 1
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   40  42 1


entry: C13556
name: --- - Monobasic calcium phosphate - Calcium biphosphate - Monocalcium phosphate
formula: 2H2PO4. Ca
kcf:
ATOM        11
            1   P1b P    24.3833  -15.4700
            2   O3b O    24.3833  -14.0700
            3   O1c O    24.3833  -16.8700
            4   O0  O    25.8300  -15.4700 #-
            5   O1c O    23.0300  -15.4700
            6   Z   Ca   28.2100  -15.3300 #2+
            7   P1b P    24.3833  -15.4700
            8   O1c O    24.3833  -16.8700
            9   O0  O    25.8300  -15.4700 #-
            10  O1c O    23.0300  -15.4700
            11  O3b O    24.3833  -14.0700
BOND        8
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     7   8 1
            6     7   9 1
            7     7  10 1
            8     7  11 2


entry: C13558
name: --- - Dibasic sodium phosphate - Disodium phosphate
formula: HPO4. 2Na
kcf:
ATOM        7
            1   P1b P    27.1600  -18.2700
            2   O3b O    27.1600  -16.8700
            3   O0  O    28.5600  -18.2700 #-
            4   O1c O    25.7600  -18.2700
            5   O0  O    27.1600  -19.6700 #-
            6   Z   Na   24.7333  -19.7633 #+
            7   Z   Na   30.6133  -18.2233 #+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1


entry: C13569
name: --- - Chromomycin A3 - Toyomycin - Aburamycin B
formula: C57H82O26
kcf:
ATOM        83
            1   C1y C     9.7048  -11.2930
            2   C1y C     9.7048   -9.9394
            3   O2x O    10.9184   -9.2393
            4   C1y C    12.0853   -9.9394
            5   C1x C    12.0853  -11.2930
            6   C1y C    10.9184  -11.9932
            7   O2a O    13.2989   -9.2393
            8   C1a C     8.5379   -9.2393
            9   O2a O     8.5379  -11.9932
            10  O1a O    10.9184  -13.3468
            11  C1y C    12.0853   -7.1855
            12  C1y C    12.0853   -5.8319
            13  O2x O    13.2522   -5.1318
            14  C1y C    14.4658   -5.8319
            15  C1x C    14.4658   -7.1855
            16  C1y C    13.2522   -7.8857
            17  O2a O    15.6327   -5.1318
            18  C1a C    10.9184   -5.1318
            19  O7a O    10.9184   -7.8857
            20  C1y C    15.5394  -20.9083
            21  C1y C    15.5394  -19.5081
            22  O2x O    16.7063  -18.8546
            23  C1y C    17.9199  -19.5081
            24  C1x C    17.9199  -20.9083
            25  C1z C    16.7063  -21.5618
            26  O2a O    19.0868  -18.8546
            27  C1a C    14.3725  -18.8546
            28  O7a O    14.3725  -21.6085
            29  O1a O    17.6865  -22.5420
            30  C1a C    15.7728  -22.5420
            31  C1y C    17.9199  -16.8008
            32  C1y C    17.9199  -15.4005
            33  O2x O    19.0868  -14.7471
            34  C1y C    20.3004  -15.4005
            35  C1x C    20.3004  -16.8008
            36  C1y C    19.0868  -17.4543
            37  O2a O    21.4673  -14.7471
            38  C1a C    16.7063  -14.7471
            39  O1a O    16.7063  -17.5010
            40  C1y C    20.3004  -12.6933
            41  C1y C    20.3004  -11.2930
            42  O2x O    21.4673  -10.6396
            43  C1y C    22.6809  -11.2930
            44  C1x C    22.6809  -12.6933
            45  C1y C    21.4673  -13.3468
            46  O2a O    23.8944  -10.6396
            47  C1a C    19.0868  -10.6396
            48  O1a O    19.0868  -13.3468
            49  C1x C    22.6809   -5.1318
            50  C8y C    16.8463   -5.7852
            51  C8x C    18.0132   -5.1318
            52  C8y C    19.1801   -5.7852
            53  C8x C    20.3470   -5.1318
            54  C8y C    21.5140   -5.7852
            55  C8y C    16.8463   -7.3722
            56  C1y C    23.8944   -5.8319
            57  C1c C    25.0615   -5.1318
            58  C5a C    26.2284   -5.8319
            59  C8y C    18.0132   -8.0257
            60  C8y C    19.1801   -7.3722
            61  C8y C    20.3470   -8.0724
            62  C8y C    21.5140   -7.3722
            63  C5x C    22.6809   -8.0724
            64  C1y C    23.8944   -7.3722
            65  O1a O    18.0132   -9.3793
            66  O1a O    20.3470   -9.4260
            67  O5x O    22.6809   -9.4260
            68  O2a O    25.0148   -3.7781
            69  C1a C    26.2284   -3.0780
            70  C1a C    15.6327   -8.0257
            71  C1c C    27.3953   -5.1318
            72  O5a O    26.2284   -7.1855
            73  C1c C    28.6089   -5.8319
            74  C1a C    29.7758   -5.1318
            75  O1a O    28.6089   -7.1855
            76  O1a O    27.3953   -3.7781
            77  C7a C     9.7048   -7.1855
            78  O7a O     9.7048   -5.7852
            79  C1a C     8.4913   -7.8857
            80  C1a C     7.3244  -11.2930
            81  C7a C    13.1589  -20.9083
            82  C1a C    11.9453  -21.6085
            83  O7a O    13.1589  -19.5081
BOND        90
            1    32  38 1 #Up
            2    11  19 1 #Up
            3    31  39 1 #Down
            4    36  26 1 #Up
            5    16   7 1 #Up
            6     3   4 1
            7     6  10 1 #Up
            8     4   5 1
            9     5   6 1
            10    6   1 1
            11   40  41 1
            12   41  42 1
            13   42  43 1
            14   43  44 1
            15   44  45 1
            16   45  40 1
            17   43  46 1 #Up
            18   20  21 1
            19   41  47 1 #Up
            20   21  22 1
            21   40  48 1 #Down
            22   45  37 1 #Up
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   50  51 1
            27   25  20 1
            28   51  52 2
            29    4   7 1 #Down
            30   52  53 1
            31   23  26 1 #Up
            32   53  54 2
            33   54  49 1
            34    1   2 1
            35   50  55 2
            36   21  27 1 #Down
            37   49  56 1
            38   11  12 1
            39   56  57 1
            40   20  28 1 #Up
            41   57  58 1
            42   12  13 1
            43   55  59 1
            44   25  29 1 #Down
            45   59  60 2
            46   13  14 1
            47   60  61 1
            48   25  30 1 #Up
            49   61  62 2
            50   14  15 1
            51   62  63 1
            52   15  16 1
            53   63  64 1
            54   16  11 1
            55   59  65 1
            56    2   8 1 #Up
            57   61  66 1
            58   14  17 1 #Up
            59   63  67 2
            60   50  17 1
            61   52  60 1
            62   54  62 1
            63   56  64 1
            64    2   3 1
            65   64  46 1 #Down
            66   31  32 1
            67   57  68 1 #Down
            68   32  33 1
            69   68  69 1
            70   33  34 1
            71   55  70 1
            72   34  35 1
            73   58  71 1
            74   35  36 1
            75   58  72 2
            76   36  31 1
            77   71  73 1
            78   12  18 1 #Up
            79   73  74 1
            80   34  37 1 #Up
            81   73  75 1 #Up
            82    1   9 1 #Up
            83   71  76 1 #Up
            84   19  77 1
            85   77  78 2
            86   77  79 1
            87    9  80 1
            88   28  81 1
            89   81  82 1
            90   81  83 2


entry: C13587
name: --- - Teicoplanin A2-1 - Teichomycin A2 factor 1
formula: C88H95Cl2N9O33
comment: Component of Teicoplanin [DR:D02142]
kcf:
ATOM        132
            1   C1y C    34.8580  -18.5792
            2   O2x O    36.0750  -19.2455
            3   C1y C    37.2712  -18.5182
            4   C1y C    37.2395  -17.1186
            5   C1y C    36.0224  -16.4523
            6   C1y C    34.8262  -17.1796
            7   C1y C    25.2700  -22.4000
            8   C8y C    33.6700  -21.7700
            9   C8y C    32.4800  -22.4700
            10  C8y C    34.8600  -22.4000
            11  C8x C    32.4800  -23.8700
            12  O2x O    31.2900  -21.7700
            13  C8x C    34.8600  -23.8000
            14  O2x O    36.1200  -21.7000
            15  C8y C    33.7400  -24.5000
            16  C8y C    30.1000  -22.4700
            17  C8y C    37.3100  -22.4000
            18  C1y C    33.7400  -26.6700
            19  C8y C    30.1000  -23.8700
            20  C8x C    28.8400  -21.7700
            21  C8y C    38.5000  -21.7000
            22  C8x C    37.3100  -23.7300
            23  C5x C    32.6200  -27.3700
            24  N1x N    35.0000  -27.3000
            25  C8x C    28.9100  -24.5700
            26  X   Cl   31.2900  -24.5700
            27  C8x C    27.7200  -22.4700
            28  C8x C    39.6900  -22.3300
            29  X   Cl   38.5000  -20.3000
            30  C8x C    38.5700  -24.4300
            31  N1x N    31.3600  -26.6700
            32  O5x O    32.6200  -28.7700
            33  C5x C    36.1900  -26.6000
            34  C8y C    27.7200  -23.8700
            35  C8y C    39.6900  -23.7300
            36  C1y C    30.2400  -27.3700
            37  C1y C    37.3800  -27.2300
            38  O5x O    36.1900  -25.2000
            39  C1y C    26.5300  -24.6400
            40  C1x C    40.9500  -24.4300
            41  C8y C    30.2400  -28.7700
            42  C5x C    28.9800  -26.6700
            43  N1x N    38.5700  -26.5300
            44  C1y C    26.5300  -26.6700
            45  O2a O    25.2700  -23.9400
            46  C1y C    40.9500  -26.5300
            47  C8x C    28.9800  -29.4700
            48  C8x C    31.4300  -29.4700
            49  N1x N    27.7900  -27.3700
            50  C5x C    39.7600  -27.2300
            51  C5x C    25.3400  -27.4400
            52  C8y C    28.9800  -30.8700
            53  C8x C    31.4300  -30.8700
            54  O5x O    39.7600  -28.6300
            55  N1x N    25.3400  -28.7700
            56  O5x O    24.0800  -26.7400
            57  C8y C    27.7900  -31.5700
            58  C8y C    30.2400  -31.5700
            59  C1y C    26.6000  -29.4700
            60  C8y C    26.6000  -30.8700
            61  C8y C    27.7900  -32.9700
            62  O1a O    30.2400  -32.9700
            63  C6a C    24.2900  -30.8700
            64  C8x C    25.4800  -31.5700
            65  C8x C    26.6700  -33.6700
            66  O2a O    29.0500  -33.6700
            67  O6a O    22.8900  -30.8700
            68  O6a O    24.2900  -32.2700
            69  C8y C    25.4800  -32.9700
            70  O1a O    24.2200  -33.7400
            71  C1y C    29.0500  -35.0700
            72  C8y C    37.3800  -28.6300
            73  C8x C    36.1900  -29.3300
            74  C8y C    36.1900  -30.7300
            75  C8x C    37.3800  -31.4300
            76  C8y C    38.5700  -30.7300
            77  C8x C    38.5700  -29.3300
            78  O1a O    35.0000  -31.4300
            79  O5x O    28.9800  -25.2700
            80  O2x O    39.7853  -31.4251
            81  C8y C    39.7911  -32.8297
            82  C8y C    38.5585  -33.5486
            83  C8x C    38.5646  -34.9485
            84  C8x C    39.7801  -35.6432
            85  C8y C    41.0128  -34.9243
            86  C8x C    41.0066  -33.5243
            87  O1a O    37.3438  -32.8544
            88  C1y C    42.2362  -35.6235
            89  C5x C    43.4231  -34.9311
            90  O5x O    44.6207  -35.6156
            91  N1x N    43.4253  -27.2251
            92  N1a N    42.2425  -37.0296
            93  O2a O    33.6386  -19.3204
            94  C1b C    38.4879  -19.1847
            95  N1b N    33.6125  -16.5146
            96  O1a O    39.6952  -18.4510
            97  O1a O    35.9906  -15.0513
            98  O1a O    38.4221  -16.3999
            99  O2x O    26.4824  -21.7000
            100 C1y C    26.4824  -20.3000
            101 C1y C    25.2700  -19.6000
            102 C1y C    24.0576  -20.3000
            103 C1y C    24.0576  -21.7000
            104 C1b C    27.6779  -19.6096
            105 O1a O    22.8621  -19.6096
            106 O1a O    25.2700  -18.2000
            107 N1b N    22.8621  -22.3904
            108 C5a C    22.8620  -23.7997
            109 C1a C    21.6706  -24.4878
            110 O5a O    24.0954  -24.5121
            111 O1a O    28.8653  -20.2951
            112 C1y C    27.8376  -35.7700
            113 C1y C    27.8376  -37.1700
            114 C1y C    29.0500  -37.8700
            115 C1y C    30.2624  -37.1700
            116 O2x O    30.2624  -35.7700
            117 O1a O    29.0500  -39.2700
            118 O1a O    26.6421  -35.0796
            119 C1b C    31.4579  -37.8604
            120 O1a O    26.6421  -37.8604
            121 O1a O    32.6453  -37.1749
            122 C5a C    33.5813  -15.1201
            123 C1b C    32.3679  -14.4552
            124 O5a O    34.7914  -14.3848
            125 C1b C    31.1354  -15.2034
            126 C2b C    29.9136  -14.5333
            127 C2b C    28.6876  -15.2771
            128 C1b C    27.4627  -14.6049
            129 C1b C    26.2379  -15.3477
            130 C1b C    25.0127  -14.6750
            131 C1b C    23.7878  -15.4175
            132 C1a C    22.5628  -14.7447
BOND        145
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Up
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110   7  99 1
            111  99 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115   7 103 1
            116 100 104 1 #Up
            117 102 105 1 #Up
            118 101 106 1 #Down
            119 103 107 1 #Down
            120 107 108 1
            121 108 109 1
            122 108 110 2
            123 104 111 1
            124  71 112 1
            125 112 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129  71 116 1
            130 114 117 1 #Up
            131 112 118 1 #Down
            132 115 119 1 #Down
            133 113 120 1 #Down
            134 119 121 1
            135  95 122 1
            136 122 123 1
            137 122 124 2
            138 123 125 1
            139 125 126 1
            140 126 127 2
            141 127 128 1
            142 128 129 1
            143 129 130 1
            144 130 131 1
            145 131 132 1


entry: C13588
name: --- - Teicoplanin A2-3 - Teichomycin A2 factor 3
formula: C88H97Cl2N9O33
comment: Component of Teicoplanin [DR:D02142]
kcf:
ATOM        132
            1   C1y C    44.5880  -18.5792
            2   O2x O    45.8050  -19.2455
            3   C1y C    47.0012  -18.5182
            4   C1y C    46.9695  -17.1186
            5   C1y C    45.7524  -16.4523
            6   C1y C    44.5562  -17.1796
            7   C1y C    35.0000  -22.4000
            8   C8y C    43.4000  -21.7700
            9   C8y C    42.2100  -22.4700
            10  C8y C    44.5900  -22.4000
            11  C8x C    42.2100  -23.8700
            12  O2x O    41.0200  -21.7700
            13  C8x C    44.5900  -23.8000
            14  O2x O    45.8500  -21.7000
            15  C8y C    43.4700  -24.5000
            16  C8y C    39.8300  -22.4700
            17  C8y C    47.0400  -22.4000
            18  C1y C    43.4700  -26.6700
            19  C8y C    39.8300  -23.8700
            20  C8x C    38.5700  -21.7700
            21  C8y C    48.2300  -21.7000
            22  C8x C    47.0400  -23.7300
            23  C5x C    42.3500  -27.3700
            24  N1x N    44.7300  -27.3000
            25  C8x C    38.6400  -24.5700
            26  X   Cl   41.0200  -24.5700
            27  C8x C    37.4500  -22.4700
            28  C8x C    49.4200  -22.3300
            29  X   Cl   48.2300  -20.3000
            30  C8x C    48.3000  -24.4300
            31  N1x N    41.0900  -26.6700
            32  O5x O    42.3500  -28.7700
            33  C5x C    45.9200  -26.6000
            34  C8y C    37.4500  -23.8700
            35  C8y C    49.4200  -23.7300
            36  C1y C    39.9700  -27.3700
            37  C1y C    47.1100  -27.2300
            38  O5x O    45.9200  -25.2000
            39  C1y C    36.2600  -24.6400
            40  C1x C    50.6800  -24.4300
            41  C8y C    39.9700  -28.7700
            42  C5x C    38.7100  -26.6700
            43  N1x N    48.3000  -26.5300
            44  C1y C    36.2600  -26.6700
            45  O2a O    35.0000  -23.9400
            46  C1y C    50.6800  -26.5300
            47  C8x C    38.7100  -29.4700
            48  C8x C    41.1600  -29.4700
            49  N1x N    37.5200  -27.3700
            50  C5x C    49.4900  -27.2300
            51  C5x C    35.0700  -27.4400
            52  C8y C    38.7100  -30.8700
            53  C8x C    41.1600  -30.8700
            54  O5x O    49.4900  -28.6300
            55  N1x N    35.0700  -28.7700
            56  O5x O    33.8100  -26.7400
            57  C8y C    37.5200  -31.5700
            58  C8y C    39.9700  -31.5700
            59  C1y C    36.3300  -29.4700
            60  C8y C    36.3300  -30.8700
            61  C8y C    37.5200  -32.9700
            62  O1a O    39.9700  -32.9700
            63  C6a C    34.0200  -30.8700
            64  C8x C    35.2100  -31.5700
            65  C8x C    36.4000  -33.6700
            66  O2a O    38.7800  -33.6700
            67  O6a O    32.6200  -30.8700
            68  O6a O    34.0200  -32.2700
            69  C8y C    35.2100  -32.9700
            70  O1a O    33.9500  -33.7400
            71  C1y C    38.7800  -35.0700
            72  C8y C    47.1100  -28.6300
            73  C8x C    45.9200  -29.3300
            74  C8y C    45.9200  -30.7300
            75  C8x C    47.1100  -31.4300
            76  C8y C    48.3000  -30.7300
            77  C8x C    48.3000  -29.3300
            78  O1a O    44.7300  -31.4300
            79  O5x O    38.7100  -25.2700
            80  O2x O    49.5153  -31.4251
            81  C8y C    49.5211  -32.8297
            82  C8y C    48.2885  -33.5486
            83  C8x C    48.2946  -34.9485
            84  C8x C    49.5101  -35.6432
            85  C8y C    50.7428  -34.9243
            86  C8x C    50.7366  -33.5243
            87  O1a O    47.0738  -32.8544
            88  C1y C    51.9662  -35.6235
            89  C5x C    53.1531  -34.9311
            90  O5x O    54.3507  -35.6156
            91  N1x N    53.1553  -27.2251
            92  N1a N    51.9725  -37.0296
            93  O2a O    43.3686  -19.3204
            94  C1b C    48.2179  -19.1847
            95  N1b N    43.3425  -16.5146
            96  O1a O    49.4252  -18.4510
            97  O1a O    45.7206  -15.0513
            98  O1a O    48.1521  -16.3999
            99  O2x O    36.2124  -21.7000
            100 C1y C    36.2124  -20.3000
            101 C1y C    35.0000  -19.6000
            102 C1y C    33.7876  -20.3000
            103 C1y C    33.7876  -21.7000
            104 C1b C    37.4079  -19.6096
            105 O1a O    32.5921  -19.6096
            106 O1a O    35.0000  -18.2000
            107 N1b N    32.5921  -22.3904
            108 C5a C    32.5920  -23.7997
            109 C1a C    31.4006  -24.4878
            110 O5a O    33.8254  -24.5121
            111 O1a O    38.5953  -20.2951
            112 C1y C    37.5676  -35.7700
            113 C1y C    37.5676  -37.1700
            114 C1y C    38.7800  -37.8700
            115 C1y C    39.9924  -37.1700
            116 O2x O    39.9924  -35.7700
            117 O1a O    38.7800  -39.2700
            118 O1a O    36.3721  -35.0796
            119 C1b C    41.1879  -37.8604
            120 O1a O    36.3721  -37.8604
            121 O1a O    42.3753  -37.1749
            122 C5a C    43.3113  -15.1201
            123 C1b C    42.0979  -14.4552
            124 O5a O    44.5214  -14.3848
            125 C1b C    40.8654  -15.2034
            126 C1b C    39.6436  -14.5333
            127 C1b C    38.4176  -15.2771
            128 C1b C    37.1927  -14.6049
            129 C1b C    35.9679  -15.3477
            130 C1b C    34.7427  -14.6750
            131 C1b C    33.5178  -15.4175
            132 C1a C    32.2928  -14.7447
BOND        145
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Up
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110   7  99 1
            111  99 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115   7 103 1
            116 100 104 1 #Up
            117 102 105 1 #Up
            118 101 106 1 #Down
            119 103 107 1 #Down
            120 107 108 1
            121 108 109 1
            122 108 110 2
            123 104 111 1
            124  71 112 1
            125 112 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129  71 116 1
            130 114 117 1 #Up
            131 112 118 1 #Down
            132 115 119 1 #Down
            133 113 120 1 #Down
            134 119 121 1
            135  95 122 1
            136 122 123 1
            137 122 124 2
            138 123 125 1
            139 125 126 1
            140 126 127 1
            141 127 128 1
            142 128 129 1
            143 129 130 1
            144 130 131 1
            145 131 132 1


entry: C13591
name: --- - Metipranolol hydrochloride
formula: C17H27NO4. HCl
kcf:
ATOM        23
            1   C8y C    10.3201  -11.4211
            2   C8y C     9.1088  -12.1257
            3   C8x C    10.3201  -10.0234
            4   O2a O    11.5315  -12.1257
            5   C8y C     7.8916  -11.4211
            6   C1a C     9.1088  -13.5235
            7   C8y C     9.1088   -9.3246
            8   C1b C    12.7485  -11.4211
            9   C8y C     7.8974  -10.0293
            10  C1a C     6.6861  -12.1200
            11  C1a C     9.1029   -7.9211
            12  C1c C    13.9599  -12.1257
            13  O7a O     6.6918   -9.3305
            14  C1b C    15.1771  -11.4211
            15  O1a O    13.9599  -13.5235
            16  C7a C     5.4806  -10.0293
            17  N1b N    16.3826  -12.1257
            18  C1a C     4.2634   -9.3305
            19  O7a O     5.4806  -11.4270
            20  C1c C    17.5939  -11.4211
            21  C1a C    18.8111  -12.1257
            22  C1a C    17.5939  -10.0234
            23  X   Cl   23.1933  -11.3867
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    7   9 1


entry: C13594
name: --- - Amrinone lactate - Inamrinone lactate
formula: C10H9N3O. (C3H6O3)x
kcf:
ATOM        20
            1   C8y C    16.4203  -16.8177
            2   C8y C    17.8248  -16.8119
            3   C8x C    15.7063  -15.6123
            4   C8x C    15.7355  -18.0408
            5   C8x C    18.5388  -15.6064
            6   C8x C    18.5094  -18.0291
            7   C8y C    14.3076  -15.6298
            8   N4x N    14.3311  -18.0525
            9   C8x C    19.9314  -15.5714
            10  C8x C    19.9081  -17.9999
            11  C8y C    13.6230  -16.8469
            12  N1a N    13.5938  -14.4243
            13  N5x N    20.6219  -16.7945
            14  O5x O    12.2244  -16.8645
            15  C1b C    25.5262  -16.1931
            16  C1b C    26.7386  -16.8931
            17  C6a C    27.9510  -16.1931
            18  O6a O    29.1634  -16.8931
            19  O6a O    27.9510  -14.7932
            20  O1a O    24.3138  -16.8931
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 2
            14    8  11 1
            15   10  13 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   15  20 1


entry: C13595
name: --- - Milrinone lactate
formula: C12H9N3O. (C3H6O3)x
kcf:
ATOM        22
            1   C8y C     2.3803  -10.3342
            2   C8y C     3.0975   -9.9204
            3   C8x C     1.6665   -9.9204
            4   C8y C     2.3803  -11.1617
            5   C8x C     3.8148  -10.3342
            6   C8x C     3.0975   -9.0928
            7   C8y C     0.9458  -10.3342
            8   N4x N     1.6665  -11.5790
            9   C1a C     3.0941  -11.5755
            10  C8x C     4.5355   -9.9273
            11  C8x C     3.8182   -8.6790
            12  C8y C     0.9458  -11.1617
            13  C3b C     0.2286   -9.9204
            14  N5x N     4.5355   -9.0928
            15  O5x O     0.2286  -11.5790
            16  N3a N    -0.4887   -9.5066
            17  C1c C     7.9096  -10.6242
            18  C6a C     8.6234  -10.2174
            19  C1a C     7.9061  -11.4553
            20  O1a O     7.1924  -10.2139
            21  O6a O     8.6199   -9.3898
            22  O6a O     9.3406  -10.6311
BOND        22
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     4   9 1
            5     5  10 1
            6     6  11 2
            7     7  12 1
            8     7  13 1
            9    10  14 2
            10   12  15 2
            11   13  16 3
            12    8  12 1
            13   11  14 1
            14    1   2 1
            15    1   3 1
            16    1   4 2
            17    2   5 2
            18   17  18 1
            19   17  19 1
            20   17  20 1
            21   18  21 2
            22   18  22 1


entry: C13610
name: --- - Teicoplanin A2-4 - Teichomycin A2 factor 4
formula: C89H99Cl2N9O33
comment: Component of Teicoplanin [DR:D02142]
kcf:
ATOM        133
            1   C1y C    41.6480  -22.7792
            2   O2x O    42.8650  -23.4455
            3   C1y C    44.0612  -22.7182
            4   C1y C    44.0295  -21.3186
            5   C1y C    42.8124  -20.6523
            6   C1y C    41.6162  -21.3796
            7   C1y C    32.0600  -26.6000
            8   C8y C    40.4600  -25.9700
            9   C8y C    39.2700  -26.6700
            10  C8y C    41.6500  -26.6000
            11  C8x C    39.2700  -28.0700
            12  O2x O    38.0800  -25.9700
            13  C8x C    41.6500  -28.0000
            14  O2x O    42.9100  -25.9000
            15  C8y C    40.5300  -28.7000
            16  C8y C    36.8900  -26.6700
            17  C8y C    44.1000  -26.6000
            18  C1y C    40.5300  -30.8700
            19  C8y C    36.8900  -28.0700
            20  C8x C    35.6300  -25.9700
            21  C8y C    45.2900  -25.9000
            22  C8x C    44.1000  -27.9300
            23  C5x C    39.4100  -31.5700
            24  N1x N    41.7900  -31.5000
            25  C8x C    35.7000  -28.7700
            26  X   Cl   38.0800  -28.7700
            27  C8x C    34.5100  -26.6700
            28  C8x C    46.4800  -26.5300
            29  X   Cl   45.2900  -24.5000
            30  C8x C    45.3600  -28.6300
            31  N1x N    38.1500  -30.8700
            32  O5x O    39.4100  -32.9700
            33  C5x C    42.9800  -30.8000
            34  C8y C    34.5100  -28.0700
            35  C8y C    46.4800  -27.9300
            36  C1y C    37.0300  -31.5700
            37  C1y C    44.1700  -31.4300
            38  O5x O    42.9800  -29.4000
            39  C1y C    33.3200  -28.8400
            40  C1x C    47.7400  -28.6300
            41  C8y C    37.0300  -32.9700
            42  C5x C    35.7700  -30.8700
            43  N1x N    45.3600  -30.7300
            44  C1y C    33.3200  -30.8700
            45  O2a O    32.0600  -28.1400
            46  C1y C    47.7400  -30.7300
            47  C8x C    35.7700  -33.6700
            48  C8x C    38.2200  -33.6700
            49  N1x N    34.5800  -31.5700
            50  C5x C    46.5500  -31.4300
            51  C5x C    32.1300  -31.6400
            52  C8y C    35.7700  -35.0700
            53  C8x C    38.2200  -35.0700
            54  O5x O    46.5500  -32.8300
            55  N1x N    32.1300  -32.9700
            56  O5x O    30.8700  -30.9400
            57  C8y C    34.5800  -35.7700
            58  C8y C    37.0300  -35.7700
            59  C1y C    33.3900  -33.6700
            60  C8y C    33.3900  -35.0700
            61  C8y C    34.5800  -37.1700
            62  O1a O    37.0300  -37.1700
            63  C6a C    31.0800  -35.0700
            64  C8x C    32.2700  -35.7700
            65  C8x C    33.4600  -37.8700
            66  O2a O    35.8400  -37.8700
            67  O6a O    29.6800  -35.0700
            68  O6a O    31.0800  -36.4700
            69  C8y C    32.2700  -37.1700
            70  O1a O    31.0100  -37.9400
            71  C1y C    35.8400  -39.2700
            72  C8y C    44.1700  -32.8300
            73  C8x C    42.9800  -33.5300
            74  C8y C    42.9800  -34.9300
            75  C8x C    44.1700  -35.6300
            76  C8y C    45.3600  -34.9300
            77  C8x C    45.3600  -33.5300
            78  O1a O    41.7900  -35.6300
            79  O5x O    35.7700  -29.4700
            80  O2x O    46.5753  -35.6251
            81  C8y C    46.5811  -37.0297
            82  C8y C    45.3485  -37.7486
            83  C8x C    45.3546  -39.1485
            84  C8x C    46.5701  -39.8432
            85  C8y C    47.8028  -39.1243
            86  C8x C    47.7966  -37.7243
            87  O1a O    44.1338  -37.0544
            88  C1y C    49.0262  -39.8235
            89  C5x C    50.2131  -39.1311
            90  O5x O    51.4107  -39.8156
            91  N1x N    50.2153  -31.4251
            92  N1a N    49.0325  -41.2296
            93  O2a O    40.4286  -23.5204
            94  C1b C    45.2779  -23.3847
            95  N1b N    40.4025  -20.7146
            96  O1a O    46.4852  -22.6510
            97  O1a O    42.7806  -19.2513
            98  O1a O    45.2121  -20.5999
            99  O2x O    33.2724  -25.9000
            100 C1y C    33.2724  -24.5000
            101 C1y C    32.0600  -23.8000
            102 C1y C    30.8476  -24.5000
            103 C1y C    30.8476  -25.9000
            104 C1b C    34.4679  -23.8096
            105 O1a O    29.6521  -23.8096
            106 O1a O    32.0600  -22.4000
            107 N1b N    29.6521  -26.5904
            108 C5a C    29.6520  -27.9997
            109 C1a C    28.4606  -28.6878
            110 O5a O    30.8854  -28.7121
            111 O1a O    35.6553  -24.4951
            112 C1y C    34.6276  -39.9700
            113 C1y C    34.6276  -41.3700
            114 C1y C    35.8400  -42.0700
            115 C1y C    37.0524  -41.3700
            116 O2x O    37.0524  -39.9700
            117 O1a O    35.8400  -43.4700
            118 O1a O    33.4321  -39.2796
            119 C1b C    38.2479  -42.0604
            120 O1a O    33.4321  -42.0604
            121 O1a O    39.4353  -41.3749
            122 C5a C    40.3713  -19.3201
            123 C1b C    39.1579  -18.6552
            124 O5a O    41.5814  -18.5848
            125 C1b C    37.9254  -19.4034
            126 C1b C    36.7036  -18.7333
            127 C1b C    35.4776  -19.4771
            128 C1b C    34.2527  -18.8049
            129 C1b C    33.0279  -19.5477
            130 C1c C    31.8027  -18.8750
            131 C1b C    30.5778  -19.6175
            132 C1a C    29.3528  -18.9447
            133 C1a C    31.7728  -17.5000
BOND        146
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Up
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110   7  99 1
            111  99 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115   7 103 1
            116 100 104 1 #Up
            117 102 105 1 #Up
            118 101 106 1 #Down
            119 103 107 1 #Down
            120 107 108 1
            121 108 109 1
            122 108 110 2
            123 104 111 1
            124  71 112 1
            125 112 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129  71 116 1
            130 114 117 1 #Up
            131 112 118 1 #Down
            132 115 119 1 #Down
            133 113 120 1 #Down
            134 119 121 1
            135  95 122 1
            136 122 123 1
            137 122 124 2
            138 123 125 1
            139 125 126 1
            140 126 127 1
            141 127 128 1
            142 128 129 1
            143 129 130 1
            144 130 131 1
            145 131 132 1
            146 130 133 1


entry: C13612
name: --- - Teicoplanin A2-5 - Teichomycin A2 factor 5
formula: C89H99Cl2N9O33
comment: Component of Teicoplanin [DR:D02142]
kcf:
ATOM        133
            1   C1y C    47.6680  -18.5792
            2   O2x O    48.8850  -19.2455
            3   C1y C    50.0812  -18.5182
            4   C1y C    50.0495  -17.1186
            5   C1y C    48.8324  -16.4523
            6   C1y C    47.6362  -17.1796
            7   C1y C    38.0800  -22.4000
            8   C8y C    46.4800  -21.7700
            9   C8y C    45.2900  -22.4700
            10  C8y C    47.6700  -22.4000
            11  C8x C    45.2900  -23.8700
            12  O2x O    44.1000  -21.7700
            13  C8x C    47.6700  -23.8000
            14  O2x O    48.9300  -21.7000
            15  C8y C    46.5500  -24.5000
            16  C8y C    42.9100  -22.4700
            17  C8y C    50.1200  -22.4000
            18  C1y C    46.5500  -26.6700
            19  C8y C    42.9100  -23.8700
            20  C8x C    41.6500  -21.7700
            21  C8y C    51.3100  -21.7000
            22  C8x C    50.1200  -23.7300
            23  C5x C    45.4300  -27.3700
            24  N1x N    47.8100  -27.3000
            25  C8x C    41.7200  -24.5700
            26  X   Cl   44.1000  -24.5700
            27  C8x C    40.5300  -22.4700
            28  C8x C    52.5000  -22.3300
            29  X   Cl   51.3100  -20.3000
            30  C8x C    51.3800  -24.4300
            31  N1x N    44.1700  -26.6700
            32  O5x O    45.4300  -28.7700
            33  C5x C    49.0000  -26.6000
            34  C8y C    40.5300  -23.8700
            35  C8y C    52.5000  -23.7300
            36  C1y C    43.0500  -27.3700
            37  C1y C    50.1900  -27.2300
            38  O5x O    49.0000  -25.2000
            39  C1y C    39.3400  -24.6400
            40  C1x C    53.7600  -24.4300
            41  C8y C    43.0500  -28.7700
            42  C5x C    41.7900  -26.6700
            43  N1x N    51.3800  -26.5300
            44  C1y C    39.3400  -26.6700
            45  O2a O    38.0800  -23.9400
            46  C1y C    53.7600  -26.5300
            47  C8x C    41.7900  -29.4700
            48  C8x C    44.2400  -29.4700
            49  N1x N    40.6000  -27.3700
            50  C5x C    52.5700  -27.2300
            51  C5x C    38.1500  -27.4400
            52  C8y C    41.7900  -30.8700
            53  C8x C    44.2400  -30.8700
            54  O5x O    52.5700  -28.6300
            55  N1x N    38.1500  -28.7700
            56  O5x O    36.8900  -26.7400
            57  C8y C    40.6000  -31.5700
            58  C8y C    43.0500  -31.5700
            59  C1y C    39.4100  -29.4700
            60  C8y C    39.4100  -30.8700
            61  C8y C    40.6000  -32.9700
            62  O1a O    43.0500  -32.9700
            63  C6a C    37.1000  -30.8700
            64  C8x C    38.2900  -31.5700
            65  C8x C    39.4800  -33.6700
            66  O2a O    41.8600  -33.6700
            67  O6a O    35.7000  -30.8700
            68  O6a O    37.1000  -32.2700
            69  C8y C    38.2900  -32.9700
            70  O1a O    37.0300  -33.7400
            71  C1y C    41.8600  -35.0700
            72  C8y C    50.1900  -28.6300
            73  C8x C    49.0000  -29.3300
            74  C8y C    49.0000  -30.7300
            75  C8x C    50.1900  -31.4300
            76  C8y C    51.3800  -30.7300
            77  C8x C    51.3800  -29.3300
            78  O1a O    47.8100  -31.4300
            79  O5x O    41.7900  -25.2700
            80  O2x O    52.5953  -31.4251
            81  C8y C    52.6011  -32.8297
            82  C8y C    51.3685  -33.5486
            83  C8x C    51.3746  -34.9485
            84  C8x C    52.5901  -35.6432
            85  C8y C    53.8228  -34.9243
            86  C8x C    53.8166  -33.5243
            87  O1a O    50.1538  -32.8544
            88  C1y C    55.0462  -35.6235
            89  C5x C    56.2331  -34.9311
            90  O5x O    57.4307  -35.6156
            91  N1x N    56.2353  -27.2251
            92  N1a N    55.0525  -37.0296
            93  O2a O    46.4486  -19.3204
            94  C1b C    51.2979  -19.1847
            95  N1b N    46.4225  -16.5146
            96  O1a O    52.5052  -18.4510
            97  O1a O    48.8006  -15.0513
            98  O1a O    51.2321  -16.3999
            99  O2x O    39.2924  -21.7000
            100 C1y C    39.2924  -20.3000
            101 C1y C    38.0800  -19.6000
            102 C1y C    36.8676  -20.3000
            103 C1y C    36.8676  -21.7000
            104 C1b C    40.4879  -19.6096
            105 O1a O    35.6721  -19.6096
            106 O1a O    38.0800  -18.2000
            107 N1b N    35.6721  -22.3904
            108 C5a C    35.6720  -23.7997
            109 C1a C    34.4806  -24.4878
            110 O5a O    36.9054  -24.5121
            111 O1a O    41.6753  -20.2951
            112 C1y C    40.6476  -35.7700
            113 C1y C    40.6476  -37.1700
            114 C1y C    41.8600  -37.8700
            115 C1y C    43.0724  -37.1700
            116 O2x O    43.0724  -35.7700
            117 O1a O    41.8600  -39.2700
            118 O1a O    39.4521  -35.0796
            119 C1b C    44.2679  -37.8604
            120 O1a O    39.4521  -37.8604
            121 O1a O    45.4553  -37.1749
            122 C5a C    46.3913  -15.1201
            123 C1b C    45.1779  -14.4552
            124 O5a O    47.6014  -14.3848
            125 C1b C    43.9454  -15.2034
            126 C1b C    42.7236  -14.5333
            127 C1b C    41.4976  -15.2771
            128 C1b C    40.2727  -14.6049
            129 C1b C    39.0479  -15.3477
            130 C1b C    37.8227  -14.6750
            131 C1c C    36.5978  -15.4175
            132 C1a C    35.3728  -14.7447
            133 C1a C    36.6275  -16.7999
BOND        146
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Up
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110   7  99 1
            111  99 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115   7 103 1
            116 100 104 1 #Up
            117 102 105 1 #Up
            118 101 106 1 #Down
            119 103 107 1 #Down
            120 107 108 1
            121 108 109 1
            122 108 110 2
            123 104 111 1
            124  71 112 1
            125 112 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129  71 116 1
            130 114 117 1 #Up
            131 112 118 1 #Down
            132 115 119 1 #Down
            133 113 120 1 #Down
            134 119 121 1
            135  95 122 1
            136 122 123 1
            137 122 124 2
            138 123 125 1
            139 125 126 1
            140 126 127 1
            141 127 128 1
            142 128 129 1
            143 129 130 1
            144 130 131 1
            145 131 132 1
            146 131 133 1


entry: C13613
name: --- - Teicoplanin A3-1
formula: C72H68Cl2N8O28
comment: Component of Teicoplanin [DR:D02142]
kcf:
ATOM        110
            1   C1y C    21.4200  -23.6600
            2   C1y C    17.6400  -10.9900
            3   C8y C    26.0400  -10.3600
            4   C8y C    24.8500  -11.0600
            5   C8y C    27.2300  -10.9900
            6   C8x C    24.8500  -12.4600
            7   O2x O    23.6600  -10.3600
            8   C8x C    27.2300  -12.3900
            9   O2x O    28.4900  -10.2900
            10  C8y C    26.1100  -13.0900
            11  C8y C    22.4700  -11.0600
            12  C8y C    29.6800  -10.9900
            13  C1y C    26.1100  -15.2600
            14  C8y C    22.4700  -12.4600
            15  C8x C    21.2100  -10.3600
            16  C8y C    30.8700  -10.2900
            17  C8x C    29.6800  -12.3200
            18  C5x C    24.9900  -15.9600
            19  N1x N    27.3700  -15.8900
            20  C8x C    21.2800  -13.1600
            21  X   Cl   23.6600  -13.1600
            22  C8x C    20.0900  -11.0600
            23  C8x C    32.0600  -10.9200
            24  X   Cl   30.8700   -8.8900
            25  C8x C    30.9400  -13.0200
            26  N1x N    23.7300  -15.2600
            27  O5x O    24.9900  -17.3600
            28  C5x C    28.5600  -15.1900
            29  C8y C    20.0900  -12.4600
            30  C8y C    32.0600  -12.3200
            31  C1y C    22.6100  -15.9600
            32  C1y C    29.7500  -15.8200
            33  O5x O    28.5600  -13.7900
            34  C1y C    18.9000  -13.2300
            35  C1x C    33.3200  -13.0200
            36  C8y C    22.6100  -17.3600
            37  C5x C    21.3500  -15.2600
            38  N1x N    30.9400  -15.1200
            39  C1y C    18.9000  -15.2600
            40  O2a O    17.6400  -12.5300
            41  C1y C    33.3200  -15.1200
            42  C8x C    21.3500  -18.0600
            43  C8x C    23.8000  -18.0600
            44  N1x N    20.1600  -15.9600
            45  C5x C    32.1300  -15.8200
            46  C5x C    17.7100  -16.0300
            47  C8y C    21.3500  -19.4600
            48  C8x C    23.8000  -19.4600
            49  O5x O    32.1300  -17.2200
            50  N1x N    17.7100  -17.3600
            51  O5x O    16.4500  -15.3300
            52  C8y C    20.1600  -20.1600
            53  C8y C    22.6100  -20.1600
            54  C1y C    18.9700  -18.0600
            55  C8y C    18.9700  -19.4600
            56  C8y C    20.1600  -21.5600
            57  O1a O    22.6100  -21.5600
            58  C6a C    16.6600  -19.4600
            59  C8x C    17.8500  -20.1600
            60  C8x C    19.0400  -22.2600
            61  O2a O    21.4200  -22.2600
            62  O6a O    15.2600  -19.4600
            63  O6a O    16.6600  -20.8600
            64  C8y C    17.8500  -21.5600
            65  O1a O    16.5900  -22.3300
            66  C8y C    29.7500  -17.2200
            67  C8x C    28.5600  -17.9200
            68  C8y C    28.5600  -19.3200
            69  C8x C    29.7500  -20.0200
            70  C8y C    30.9400  -19.3200
            71  C8x C    30.9400  -17.9200
            72  O1a O    27.3700  -20.0200
            73  O5x O    21.3500  -13.8600
            74  O2x O    32.1553  -20.0151
            75  C8y C    32.1611  -21.4197
            76  C8y C    30.9285  -22.1386
            77  C8x C    30.9346  -23.5385
            78  C8x C    32.1501  -24.2332
            79  C8y C    33.3828  -23.5143
            80  C8x C    33.3766  -22.1143
            81  O1a O    29.7138  -21.4444
            82  C1y C    34.6062  -24.2135
            83  C5x C    35.7931  -23.5211
            84  O5x O    36.9907  -24.2056
            85  N1x N    35.7953  -15.8151
            86  N1a N    34.6125  -25.6196
            87  O2x O    18.8524  -10.2900
            88  C1y C    18.8524   -8.8900
            89  C1y C    17.6400   -8.1900
            90  C1y C    16.4276   -8.8900
            91  C1y C    16.4276  -10.2900
            92  C1b C    20.0479   -8.1996
            93  O1a O    15.2321   -8.1996
            94  O1a O    17.6400   -6.7900
            95  N1b N    15.2321  -10.9804
            96  C5a C    15.2320  -12.3897
            97  C1a C    14.0406  -13.0778
            98  O5a O    16.4654  -13.1021
            99  O1a O    21.2353   -8.8851
            100 O1a O    26.0086   -8.9604
            101 C1y C    20.2076  -24.3600
            102 C1y C    20.2076  -25.7600
            103 C1y C    21.4200  -26.4600
            104 C1y C    22.6324  -25.7600
            105 O2x O    22.6324  -24.3600
            106 O1a O    19.0121  -23.6696
            107 O1a O    19.0121  -26.4504
            108 C1b C    23.8279  -26.4504
            109 O1a O    21.4200  -27.8600
            110 O1a O    25.0153  -25.7649
BOND        122
            1    13  18 1
            2    13  19 1 #Up
            3    14  20 2
            4    14  21 1
            5    15  22 1
            6    16  23 2
            7    16  24 1
            8    17  25 1
            9    18  26 1
            10   18  27 2
            11   19  28 1
            12   20  29 1
            13   23  30 1
            14   31  26 1 #Down
            15   28  32 1
            16   28  33 2
            17   29  34 1
            18   30  35 1
            19   31  36 1
            20   31  37 1
            21   32  38 1 #Up
            22   34  39 1
            23   34  40 1 #Down
            24   35  41 1
            25   36  42 1
            26   36  43 2
            27   37  44 1
            28   38  45 1
            29   39  46 1
            30   42  47 2
            31   43  48 1
            32   45  49 2
            33   46  50 1
            34   46  51 2
            35   47  52 1
            36   47  53 1
            37   54  50 1
            38   52  55 2
            39   52  56 1
            40   53  57 1
            41   54  58 1 #Up
            42   55  59 1
            43   56  60 2
            44   56  61 1
            45   58  62 1
            46   58  63 2
            47   59  64 2
            48   64  65 1
            49    8  10 2
            50   22  29 2
            51   25  30 2
            52   39  44 1 #Down
            53   41  45 1
            54   48  53 2
            55   54  55 1
            56   60  64 1
            57    3   4 1
            58    3   5 2
            59   32  66 1
            60    4   6 2
            61    4   7 1
            62    5   8 1
            63    5   9 1
            64   66  67 2
            65   67  68 1
            66   68  69 2
            67   69  70 1
            68   70  71 2
            69   71  66 1
            70    6  10 1
            71   68  72 1
            72    7  11 1
            73    9  12 1
            74   10  13 1
            75   11  14 1
            76   11  15 2
            77   12  16 1
            78   12  17 2
            79   37  73 2
            80    2  40 1 #Up
            81   70  74 1
            82   74  75 1
            83   75  76 2
            84   76  77 1
            85   77  78 2
            86   78  79 1
            87   79  80 2
            88   75  80 1
            89   76  81 1
            90   79  82 1
            91   82  83 1
            92   83  84 2
            93   41  85 1 #Up
            94   82  86 1 #Down
            95   85  83 1
            96    2  87 1
            97   87  88 1
            98   88  89 1
            99   89  90 1
            100  90  91 1
            101   2  91 1
            102  88  92 1 #Up
            103  90  93 1 #Up
            104  89  94 1 #Down
            105  91  95 1 #Down
            106  95  96 1
            107  96  97 1
            108  96  98 2
            109  92  99 1
            110   3 100 1
            111   1  61 1 #Up
            112   1 101 1
            113 101 102 1
            114 102 103 1
            115 103 104 1
            116 104 105 1
            117   1 105 1
            118 101 106 1 #Down
            119 102 107 1 #Down
            120 104 108 1 #Down
            121 103 109 1 #Up
            122 108 110 1


entry: C13620
name: --- - Tetrabromobisphenol A - 3,3',5,5'-Tetrabromobisphenol A
formula: C15H12Br4O2
kcf:
ATOM        21
            1   C8y C    11.2660    1.4056
            2   C8y C    11.2612    0.5807
            3   C8y C    11.9750    0.1641
            4   C8x C    12.6894    0.5725
            5   C8y C    12.6941    1.3974
            6   C8x C    11.9845    1.8140
            7   O1a O    10.5446    0.1719
            8   C1d C    13.4113    1.8053
            9   C8y C    14.1231    1.3882
            10  C1a C    12.6917    2.2208
            11  C1a C    14.1208    2.2250
            12  C8x C    14.1153    0.5670
            13  C8y C    14.8271    0.1499
            14  C8y C    15.5442    0.5578
            15  C8y C    15.5495    1.3828
            16  C8x C    14.8378    1.7999
            17  O1a O    16.2560    0.1407
            18  X   Br   10.5541    1.8226
            19  X   Br   11.9713   -0.6609
            20  X   Br   14.8217   -0.6751
            21  X   Br   16.2667    1.7906
BOND        22
            1     4   5 1
            2     8  11 1
            3     5   6 2
            4     6   1 1
            5     2   7 1
            6     1   2 2
            7     9  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16   9 1
            13    5   8 1
            14   14  17 1
            15    2   3 1
            16    1  18 1
            17    8   9 1
            18    3  19 1
            19    3   4 2
            20   13  20 1
            21    8  10 1
            22   15  21 1


entry: C13621
name: --- - Tribromobisphenol A - 3,3',5-Tribromobisphenol A
formula: C15H13Br3O2
kcf:
ATOM        20
            1   C8y C    11.4910   -7.3735
            2   C8y C    11.4862   -8.1985
            3   C8y C    12.2000   -8.6151
            4   C8x C    12.9144   -8.2067
            5   C8y C    12.9191   -7.3817
            6   C8x C    12.2095   -6.9651
            7   O1a O    10.7696   -8.6073
            8   C1d C    13.6363   -6.9739
            9   C8y C    14.3481   -7.3910
            10  C1a C    12.9167   -6.5583
            11  C1a C    14.3458   -6.5542
            12  C8x C    14.3403   -8.2121
            13  C8y C    15.0521   -8.6292
            14  C8y C    15.7692   -8.2214
            15  C8x C    15.7745   -7.3964
            16  C8x C    15.0628   -6.9793
            17  O1a O    16.4810   -8.6385
            18  X   Br   10.7791   -6.9566
            19  X   Br   12.1963   -9.4401
            20  X   Br   15.0467   -9.4542
BOND        21
            1     8  10 1
            2     4   5 1
            3     8  11 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7     1   2 2
            8     9  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16   9 1
            14    5   8 1
            15   14  17 1
            16    2   3 1
            17    1  18 1
            18    8   9 1
            19    3  19 1
            20    3   4 2
            21   13  20 1


entry: C13622
name: --- - Dibromobisphenol A - 3,3'-Dibromobisphenol A
formula: C15H14Br2O2
kcf:
ATOM        19
            1   C8y C    11.5285  -15.8860
            2   C8y C    11.5237  -16.7110
            3   C8x C    12.2375  -17.1276
            4   C8x C    12.9519  -16.7192
            5   C8y C    12.9566  -15.8942
            6   C8x C    12.2470  -15.4776
            7   O1a O    10.8071  -17.1198
            8   C1d C    13.6738  -15.4864
            9   C8y C    14.3856  -15.9035
            10  C1a C    12.9542  -15.0708
            11  C1a C    14.3833  -15.0667
            12  C8x C    14.3778  -16.7246
            13  C8y C    15.0896  -17.1417
            14  C8y C    15.8067  -16.7339
            15  C8x C    15.8120  -15.9089
            16  C8x C    15.1003  -15.4918
            17  O1a O    16.5185  -17.1510
            18  X   Br   10.8166  -15.4691
            19  X   Br   15.0842  -17.9667
BOND        20
            1     3   4 2
            2     8  10 1
            3     4   5 1
            4     8  11 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   2 2
            9     9  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16   9 1
            15    5   8 1
            16   14  17 1
            17    2   3 1
            18    1  18 1
            19    8   9 1
            20   13  19 1


entry: C13623
name: --- - Monobromobisphenol A - 3-Monobromobisphenol A
formula: C15H15BrO2
kcf:
ATOM        18
            1   C8y C    11.4785  -23.2694
            2   C8y C    11.4737  -24.0943
            3   C8x C    12.1875  -24.5109
            4   C8x C    12.9019  -24.1025
            5   C8y C    12.9066  -23.2776
            6   C8x C    12.1970  -22.8610
            7   O1a O    10.7571  -24.5031
            8   C1d C    13.6238  -22.8697
            9   C8y C    14.3356  -23.2868
            10  C1a C    12.9042  -22.4542
            11  C1a C    14.3333  -22.4500
            12  C8x C    14.3278  -24.1080
            13  C8x C    15.0396  -24.5251
            14  C8y C    15.7567  -24.1172
            15  C8x C    15.7620  -23.2922
            16  C8x C    15.0503  -22.8751
            17  O1a O    16.4685  -24.5343
            18  X   Br   10.7666  -22.8524
BOND        19
            1     8   9 1
            2     3   4 2
            3     8  10 1
            4     4   5 1
            5     8  11 1
            6     5   6 2
            7     6   1 1
            8     2   7 1
            9     1   2 2
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16   9 1
            16    5   8 1
            17   14  17 1
            18    2   3 1
            19    1  18 1


entry: C13624
name: --- - Bisphenol A - 2,2-Bis(4-Hydroxyphenyl)propane
formula: C15H16O2
kcf:
ATOM        17
            1   C8x C    11.4826  -29.6235
            2   C8y C    11.4779  -30.4485
            3   C8x C    12.1917  -30.8651
            4   C8x C    12.9061  -30.4567
            5   C8y C    12.9108  -29.6317
            6   C8x C    12.2012  -29.2151
            7   O1a O    10.7613  -30.8573
            8   C1d C    13.6279  -29.2239
            9   C8y C    14.3397  -29.6410
            10  C1a C    12.9083  -28.8083
            11  C1a C    14.3375  -28.8042
            12  C8x C    14.3320  -30.4621
            13  C8x C    15.0437  -30.8792
            14  C8y C    15.7609  -30.4714
            15  C8x C    15.7662  -29.6464
            16  C8x C    15.0544  -29.2293
            17  O1a O    16.4726  -30.8885
BOND        18
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1


entry: C13625
name: --- - 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene
formula: C18H20O2
kcf:
ATOM        20
            1   C8y C     1.6314  -29.8952
            2   C8x C     1.6236  -30.7163
            3   C8x C     2.3354  -31.1334
            4   C8y C     3.0525  -30.7256
            5   C8x C     3.0579  -29.9006
            6   C8x C     2.3461  -29.4834
            7   O1a O     3.7643  -31.1427
            8   C8x C    -2.6549  -29.8652
            9   C8y C    -2.6596  -30.6902
            10  C8x C    -1.9458  -31.1068
            11  C8x C    -1.2314  -30.6984
            12  C8y C    -1.2267  -29.8734
            13  C8x C    -1.9363  -29.4568
            14  O1a O    -3.3762  -31.0989
            15  C2c C    -0.5096  -29.4655
            16  C1b C     0.2022  -29.8827
            17  C2a C    -0.5042  -28.6406
            18  C1d C     0.9193  -29.4748
            19  C1a C     1.6292  -29.0542
            20  C1a C     0.2000  -29.0583
BOND        21
            1     6   1 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13   8 1
            8     9  14 1
            9     4   7 1
            10   12  15 1
            11    1   2 2
            12   15  16 1
            13    2   3 1
            14   15  17 2
            15    3   4 2
            16   16  18 1
            17   18   1 1
            18    4   5 1
            19   18  19 1
            20    5   6 2
            21   18  20 1


entry: C13626
name: --- - 5-Hydroxybisphenol A - 5-Hydroxybisphenol - BPAcatechol
formula: C15H16O3
kcf:
ATOM        18
            1   C8x C    24.7826  -29.5319
            2   C8y C    24.7779  -30.3568
            3   C8y C    25.4917  -30.7734
            4   C8x C    26.2061  -30.3650
            5   C8y C    26.2108  -29.5401
            6   C8x C    25.5012  -29.1235
            7   O1a O    24.0613  -30.7656
            8   C1d C    26.9279  -29.1322
            9   C8y C    27.6397  -29.5493
            10  C1a C    26.2083  -28.7167
            11  C1a C    27.6375  -28.7125
            12  C8x C    27.6319  -30.3705
            13  C8x C    28.3437  -30.7876
            14  C8y C    29.0609  -30.3797
            15  C8x C    29.0662  -29.5547
            16  C8x C    28.3544  -29.1376
            17  O1a O    29.7726  -30.7968
            18  O1a O    25.4880  -31.5984
BOND        19
            1     8   9 1
            2     3   4 2
            3     8  10 1
            4     4   5 1
            5     8  11 1
            6     5   6 2
            7     6   1 1
            8     2   7 1
            9     1   2 2
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16   9 1
            16    5   8 1
            17   14  17 1
            18    2   3 1
            19    3  18 1


entry: C13628
name: --- - 4,5-Bisphenol-o-quinone - BPAquinone
formula: C15H14O3
kcf:
ATOM        18
            1   C2x C    37.4535  -29.6985
            2   C5x C    37.4487  -30.5235
            3   C5x C    38.1625  -30.9401
            4   C2x C    38.8769  -30.5317
            5   C2y C    38.8816  -29.7067
            6   C2x C    38.1720  -29.2901
            7   O5x O    36.7321  -30.9323
            8   C1d C    39.5988  -29.2989
            9   C8y C    40.3106  -29.7160
            10  C1a C    38.8792  -28.8833
            11  C1a C    40.3083  -28.8792
            12  C8x C    40.3028  -30.5371
            13  C8x C    41.0146  -30.9542
            14  C8y C    41.7317  -30.5464
            15  C8x C    41.7370  -29.7214
            16  C8x C    41.0253  -29.3043
            17  O1a O    42.4435  -30.9635
            18  O5x O    38.1588  -31.7651
BOND        19
            1     8   9 1
            2     3   4 1
            3     8  10 1
            4     4   5 2
            5     8  11 1
            6     5   6 1
            7     6   1 2
            8     2   7 2
            9     1   2 1
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16   9 1
            16    5   8 1
            17   14  17 1
            18    2   3 1
            19    3  18 2


entry: C13629
name: --- - 1,2-Bis(4-hydroxyphenyl)-2-propanol
formula: C15H16O3
kcf:
ATOM        18
            1   C1b C     7.0701  -36.8773
            2   C8x C     4.9118  -37.2777
            3   C8y C     4.9071  -38.1068
            4   C8x C     5.6250  -38.5276
            5   C8x C     6.3436  -38.1150
            6   C8y C     6.3483  -37.2859
            7   C8x C     5.6345  -36.8693
            8   O1a O     4.1863  -38.5198
            9   C1d C     7.7820  -37.2941
            10  C8y C     8.5032  -36.8860
            11  C8x C     9.2151  -37.3043
            12  C8x C     9.9362  -36.8961
            13  C8y C     9.9411  -36.0670
            14  C8x C     9.2250  -35.6460
            15  C8x C     8.5039  -36.0583
            16  O1a O    10.6623  -35.6546
            17  O1a O     7.0625  -37.7042
            18  C1a C     8.4958  -37.7083
BOND        19
            1     1   9 1
            2     3   4 1
            3     9  10 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   2 1
            8     6   1 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15   13  16 1
            16    3   8 1
            17    9  17 1
            18    2   3 2
            19    9  18 1


entry: C13630
name: --- - 7-Ethoxyresorufin - 7-Ethoxyphenoxazone
formula: C14H11NO3
kcf:
ATOM        18
            1   C8x C    12.7847  -10.7309
            2   C8y C    12.7847  -12.1305
            3   C8x C    13.9969  -12.8304
            4   C8y C    15.2090  -12.1305
            5   C8y C    15.2090  -10.7309
            6   C8x C    13.9969  -10.0310
            7   O2x O    16.4211  -12.8304
            8   C8y C    17.6333  -12.1305
            9   C8y C    17.6333  -10.7309
            10  N5x N    16.4211  -10.0310
            11  C8x C    18.8455  -12.8304
            12  C8y C    20.0577  -12.1305
            13  C8x C    20.0577  -10.7309
            14  C8x C    18.8455  -10.0310
            15  O5x O    21.2738  -12.8327
            16  O2a O    11.5726  -12.8304
            17  C1b C    10.3598  -12.1301
            18  C1a C     9.1467  -12.8306
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 1


entry: C13631
name: --- - 2,2-Bis(4-hydroxyphenyl)-1-propanol
formula: C15H16O3
kcf:
ATOM        18
            1   C8x C    17.4993  -36.6444
            2   C8y C    17.4946  -37.4693
            3   C8x C    18.2084  -37.8859
            4   C8x C    18.9227  -37.4775
            5   C8y C    18.9275  -36.6526
            6   C8x C    18.2178  -36.2360
            7   O1a O    16.7779  -37.8781
            8   C1d C    19.6446  -36.2447
            9   C8y C    20.3564  -36.6618
            10  C1a C    18.9250  -35.8292
            11  C1b C    20.3542  -35.8250
            12  C8x C    20.3486  -37.4830
            13  C8x C    21.0604  -37.9001
            14  C8y C    21.7775  -37.4922
            15  C8x C    21.7829  -36.6672
            16  O1a O    22.4893  -37.9093
            17  C8x C    21.0729  -36.2299
            18  O1a O    20.3455  -35.0000
BOND        19
            1     8   9 1
            2     3   4 2
            3     8  10 1
            4     4   5 1
            5     8  11 1
            6     5   6 2
            7     6   1 1
            8     2   7 1
            9     9  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  17 2
            14   17   9 1
            15    1   2 2
            16   14  16 1
            17    5   8 1
            18    2   3 1
            19   11  18 1


entry: C13632
name: --- - 4,4'-Dihydroxy-alpha-methylstilbene
formula: C15H14O2
kcf:
ATOM        17
            1   C2b C     5.0242  -45.0357
            2   C8x C     2.8660  -45.4360
            3   C8y C     2.8612  -46.2652
            4   C8x C     3.5792  -46.6859
            5   C8x C     4.2977  -46.2734
            6   C8y C     4.3025  -45.4442
            7   C8x C     3.5887  -45.0276
            8   O1a O     2.1404  -46.6781
            9   C2c C     5.7362  -45.4525
            10  C8y C     6.4573  -45.0443
            11  C8x C     7.1692  -45.4626
            12  C8x C     7.8903  -45.0545
            13  C8y C     7.8953  -44.2253
            14  C8x C     7.1792  -43.8043
            15  C8x C     6.4581  -44.2167
            16  O1a O     8.6164  -43.8130
            17  C1a C     5.7312  -46.2816
BOND        18
            1     2   3 2
            2     1   9 2
            3     3   4 1
            4     9  10 1
            5     4   5 2
            6     5   6 1
            7     6   7 2
            8     7   2 1
            9     6   1 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16   13  16 1
            17    3   8 1
            18    9  17 1


entry: C13633
name: --- - 2,2-Bis(4-hydroxyphenyl)-propanoic acid
formula: C15H14O4
kcf:
ATOM        19
            1   C8x C    13.8618  -44.6027
            2   C8y C    13.8571  -45.4152
            3   C8x C    14.5625  -45.8276
            4   C8x C    15.2644  -45.4234
            5   C8y C    15.2691  -44.6109
            6   C8x C    14.5720  -44.2026
            7   O1a O    13.1571  -45.8198
            8   C1d C    15.9779  -44.2114
            9   C8y C    16.6814  -44.6202
            10  C1a C    15.2667  -43.8000
            11  C6a C    16.5458  -43.5875
            12  C8x C    16.6736  -45.4288
            13  C8x C    17.3729  -45.8417
            14  C8y C    18.0817  -45.4381
            15  C8x C    18.0870  -44.6256
            16  O1a O    18.7768  -45.8510
            17  C8x C    17.3854  -44.1966
            18  O6a O    16.5042  -42.6292
            19  O6a O    17.5042  -43.6292
BOND        20
            1     3   4 2
            2     8  10 1
            3     4   5 1
            4     8  11 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     9  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  17 2
            13   17   9 1
            14    1   2 2
            15   14  16 1
            16    5   8 1
            17    2   3 1
            18   11  18 2
            19    8   9 1
            20   11  19 1


entry: C13634
name: --- - 2,3-Bis(4-hydroxyphenyl)-1,2-propanediol
formula: C15H16O4
kcf:
ATOM        19
            1   C1b C    24.7117  -44.0523
            2   C8x C    22.5535  -44.4527
            3   C8y C    22.5487  -45.2818
            4   C8x C    23.2667  -45.7026
            5   C8x C    23.9852  -45.2900
            6   C8y C    23.9900  -44.4609
            7   C8x C    23.2762  -44.0443
            8   O1a O    21.8279  -45.6948
            9   C1d C    25.4237  -44.4691
            10  C8y C    26.1448  -44.0610
            11  C8x C    26.8567  -44.4793
            12  C8x C    27.5778  -44.0711
            13  C8y C    27.5828  -43.2420
            14  C8x C    26.8667  -42.8210
            15  C8x C    26.1456  -43.2333
            16  O1a O    28.3039  -42.8296
            17  O1a O    24.7042  -44.8792
            18  C1b C    26.1375  -44.8833
            19  O1a O    26.1333  -45.7125
BOND        20
            1     3   4 1
            2     9  10 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     7   2 1
            7     6   1 1
            8    10  11 2
            9    11  12 1
            10   12  13 2
            11   13  14 1
            12   14  15 2
            13   15  10 1
            14   13  16 1
            15    3   8 1
            16    9  17 1
            17    2   3 2
            18    9  18 1
            19    1   9 1
            20   18  19 1


entry: C13635
name: --- - 4-Hydroxyphenacyl alcohol - 2,4'-Dihydroxyacetophenone
formula: C8H8O3
kcf:
ATOM        11
            1   C8x C    27.9125  -52.9292
            2   C8y C    27.9125  -53.7583
            3   C8x C    28.6329  -54.1750
            4   C8x C    29.3449  -53.7583
            5   C8y C    29.3449  -52.9292
            6   C8x C    28.6329  -52.5167
            7   O1a O    27.1941  -54.1754
            8   C5a C    30.0638  -52.5172
            9   O5a O    30.7821  -52.9302
            10  C1b C    30.0644  -51.6880
            11  O1a O    30.7834  -51.2719
BOND        11
            1     5   6 2
            2     6   1 1
            3     2   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     8   9 2
            8     3   4 2
            9     8  10 1
            10    4   5 1
            11   10  11 1


entry: C13636
name: --- - 4-Hydroxyphenyl acetate
formula: C8H8O3
kcf:
ATOM        11
            1   C8x C     7.3417  -61.3417
            2   C8y C     7.3417  -62.1708
            3   C8x C     8.0620  -62.5833
            4   C8x C     8.7740  -62.1708
            5   C8y C     8.7740  -61.3417
            6   C8x C     8.0620  -60.9250
            7   O1a O     6.6232  -62.5837
            8   O7a O     9.4930  -60.9255
            9   C7a C    10.2075  -61.3379
            10  O7a O    10.2077  -62.1629
            11  C1a C    10.9219  -60.9253
BOND        11
            1     5   6 2
            2     6   1 1
            3     2   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     8   9 1
            8     3   4 2
            9     9  10 2
            10    4   5 1
            11    9  11 1


entry: C13637
name: --- - 4-Ethylphenol
formula: C8H10O
kcf:
ATOM        9
            1   C8x C    14.9417  -65.3000
            2   C8y C    14.9417  -66.1292
            3   C8x C    15.6620  -66.5458
            4   C8x C    16.3740  -66.1292
            5   C8y C    16.3740  -65.3000
            6   C8x C    15.6620  -64.8875
            7   O1a O    14.2232  -66.5462
            8   C1b C    17.0930  -64.8880
            9   C1a C    17.8061  -65.3029
BOND        9
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5     2   7 1
            6     1   2 2
            7     5   8 1
            8     2   3 1
            9     8   9 1


entry: C13638
name: --- - 1-(4'-Hydroxyphenyl)ethanol - 4-Hydroxy-alpha-methyl-benzenemethanol
formula: C8H10O2
kcf:
ATOM        10
            1   C8x C    14.7500  -57.7958
            2   C8y C    14.7500  -58.6250
            3   C8x C    15.4704  -59.0417
            4   C8x C    16.1824  -58.6250
            5   C8y C    16.1824  -57.7958
            6   C8x C    15.4704  -57.3833
            7   O1a O    14.0316  -59.0420
            8   C1c C    16.9013  -57.3839
            9   C1a C    17.6144  -57.7987
            10  O1a O    16.9040  -56.5589
BOND        10
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     2   7 1
            5     1   2 2
            6     5   8 1
            7     2   3 1
            8     8   9 1
            9     3   4 2
            10    8  10 1


entry: C13646
name: --- - m-Chlorophenylbiguanide - mCPBG
formula: C8H10ClN5
kcf:
ATOM        14
            1   C8y C    32.6652  -14.6214
            2   C8x C    31.4519  -13.9177
            3   C8y C    30.2357  -14.6167
            4   C8x C    30.2331  -16.0193
            5   C8x C    31.4464  -16.7229
            6   C8x C    32.6624  -16.0239
            7   C2c C    35.0892  -14.6298
            8   N1b N    36.2939  -13.9289
            9   N1b N    33.8786  -13.9289
            10  N2a N    35.0892  -16.0257
            11  C2c C    37.4986  -14.6298
            12  N1a N    38.7092  -13.9289
            13  N2a N    37.4986  -16.0257
            14  X   Cl   29.0140  -13.9123
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    9   1 1
            14    3  14 1


entry: C13650
name: --- - Debrisoquin
formula: C10H13N3
kcf:
ATOM        13
            1   C8x C    23.7750  -16.4013
            2   C8x C    23.7750  -17.8010
            3   C8x C    24.9872  -18.5009
            4   C8y C    26.1994  -17.8010
            5   C8y C    26.1994  -16.4013
            6   C8x C    24.9872  -15.7015
            7   C1x C    27.4116  -18.5009
            8   C1x C    28.6238  -17.8010
            9   N1y N    28.6238  -16.4013
            10  C1x C    27.4116  -15.7015
            11  C2c C    29.8386  -15.7000
            12  N1a N    31.0529  -16.4009
            13  N2a N    29.8386  -14.3017
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 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2


entry: C13652
name: --- - Ampicillin sodium
formula: C16H18N3O4S. Na
kcf:
ATOM        25
            1   C1y C    27.6325  -14.8702
            2   C5x C    27.6325  -16.2751
            3   N1y N    29.0373  -16.2751
            4   C1y C    29.0373  -14.8702
            5   C1y C    30.3718  -16.6964
            6   C1z C    31.2145  -15.5725
            7   S2x S    30.3718  -14.4487
            8   C1a C    32.1980  -16.5559
            9   C1a C    32.1980  -14.5892
            10  C6a C    30.8634  -18.0309
            11  O0  O    32.2681  -18.0309 #-
            12  O6a O    30.0205  -19.1546
            13  N1b N    26.4384  -14.1678
            14  C5a C    25.2444  -14.8702
            15  O5x O    26.4384  -16.9774
            16  O5a O    25.2444  -16.2751
            17  C1c C    24.0249  -14.1727
            18  C8y C    22.8326  -14.8679
            19  N1a N    24.0249  -12.7715
            20  C8x C    21.6190  -14.1673
            21  C8x C    20.4057  -14.8679
            22  C8x C    20.4057  -16.2692
            23  C8x C    21.6190  -16.9698
            24  C8x C    22.8326  -16.2692
            25  Z   Na   33.8100  -18.0600 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1


entry: C13654
name: --- - Ceftibuten dihydrate - Ceftibuten
formula: C15H14N4O6S2. 2H2O
kcf:
ATOM        29
            1   C1y C    30.3378  -16.2033
            2   N1y N    30.3378  -17.5941
            3   C2y C    31.5424  -18.2894
            4   C2x C    32.7469  -17.5941
            5   C1x C    32.7469  -16.2033
            6   S2x S    31.5424  -15.5077
            7   C1y C    28.9469  -16.2033
            8   C5x C    28.9469  -17.5941
            9   N1b N    27.7425  -15.5077
            10  C5a C    26.5378  -16.2033
            11  O5a O    26.5378  -17.5941
            12  O5x O    27.7425  -18.2894
            13  C2c C    25.3332  -15.5077
            14  C8y C    24.1094  -16.2148
            15  C8x C    22.9854  -15.3731
            16  S2x S    21.8334  -16.1817
            17  C8y C    22.2462  -17.5271
            18  N5x N    23.6534  -17.4803
            19  C2b C    25.3331  -14.0955
            20  C1b C    24.1197  -13.3950
            21  C6a C    31.5424  -19.7030
            22  O6a O    30.3339  -20.4006
            23  O6a O    32.7634  -20.4078
            24  N1a N    21.3904  -18.6651
            25  C6a C    24.1197  -11.9957
            26  O6a O    25.3590  -11.2805
            27  O6a O    22.9088  -11.2963
            28  O0  O    26.0973  -19.8706
            29  O0  O    26.0973  -19.8706
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22   19  20 1
            23    3  21 1
            24   21  22 2
            25   21  23 1
            26   17  24 1
            27   20  25 1
            28   25  26 2
            29   25  27 1


entry: C13655
name: --- - Tetracycline hydrochloride
formula: C22H24N2O8. HCl
kcf:
ATOM        33
            1   C1y C    24.7105  -17.5892
            2   C1z C    24.6930  -18.9892
            3   C1x C    23.5097  -16.8802
            4   C1y C    25.9350  -16.9096
            5   C2y C    23.4805  -19.6748
            6   C5x C    25.8941  -19.7040
            7   O1a O    24.6754  -20.3837
            8   C1y C    22.2911  -17.5658
            9   C2y C    27.1301  -17.6244
            10  N1c N    25.9525  -15.5094
            11  C2y C    22.2794  -18.9658
            12  O1a O    23.4745  -21.0807
            13  C2y C    27.1826  -19.0244
            14  O5x O    25.8707  -21.1041
            15  C1z C    21.0784  -16.8627
            16  O1a O    28.3546  -16.9448
            17  C1a C    27.1769  -14.8241
            18  C1a C    24.7515  -14.7888
            19  C5x C    21.0667  -19.6631
            20  C5a C    28.3135  -19.7393
            21  C8y C    19.8657  -17.5598
            22  C1a C    21.0842  -15.4626
            23  C8y C    19.8597  -18.9600
            24  O5x O    21.0667  -21.0691
            25  N1a N    29.5379  -19.0597
            26  O5a O    28.2960  -21.1452
            27  C8x C    18.6531  -16.8568
            28  C8y C    18.6531  -19.6631
            29  C8x C    17.4345  -17.5598
            30  C8x C    17.4345  -18.9600
            31  O1a O    19.8656  -16.1625
            32  O1a O    18.6531  -21.0630
            33  X   Cl   32.4086  -17.3593
BOND        35
            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 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30    8  11 1
            31    9  13 2
            32   21  23 1
            33   29  30 2
            34   15  31 1 #Up
            35   28  32 1


entry: C13662
name: --- - Argipressin
formula: C46H65N15O12S2
kcf:
ATOM        75
            1   N1y N    18.2448  -21.3726
            2   C1y C    18.6635  -22.6287
            3   C5a C    18.2448  -19.4865
            4   C1x C    16.9189  -21.3724
            5   C5a C    19.7801  -23.3266
            6   C1x C    17.6167  -23.4662
            7   C1y C    19.3614  -18.7887
            8   O5a O    17.0585  -18.7887
            9   C1x C    16.5002  -22.6985
            10  N1b N    20.8966  -22.6287
            11  O5a O    19.7801  -24.5827
            12  N1x N    19.3614  -17.4627
            13  C1x C    20.4779  -19.4865
            14  C1c C    22.0830  -23.3266
            15  C5x C    20.4779  -16.8347
            16  S3x S    21.6643  -18.7887
            17  C5a C    22.0830  -24.9327
            18  C1b C    23.1995  -22.6287
            19  C1y C    20.4779  -15.5088
            20  O5x O    21.6643  -17.4627
            21  S3x S    22.7808  -19.4865
            22  N1b N    23.1995  -25.6306
            23  O5a O    20.8966  -25.6306
            24  C1b C    24.3161  -23.3266
            25  N1x N    19.3614  -14.8109
            26  C1b C    21.6643  -14.8109
            27  C1x C    23.8974  -18.7887
            28  C1b C    24.3161  -24.9327
            29  C1b C    25.5024  -22.6287
            30  C5x C    19.3614  -13.0648
            31  C5a C    22.7808  -15.5088
            32  C1y C    25.0837  -19.4865
            33  N1b N    26.6190  -23.3266
            34  C1y C    21.3851  -11.9472
            35  O5x O    18.2448  -12.3670
            36  N1a N    23.8974  -14.8109
            37  O5a O    22.7808  -16.8347
            38  C5x C    26.2003  -18.7887
            39  N1a N    25.0837  -20.7426
            40  N1x N    23.1995  -13.0648
            41  C1b C    21.3851  -10.2723
            42  N1x N    27.3168  -19.4865
            43  O5x O    26.2003  -17.4627
            44  C5x C    25.0837  -11.9472
            45  C1b C    20.2686   -9.5745
            46  C1y C    28.5031  -18.7887
            47  C1y C    27.3866  -13.0648
            48  O5x O    25.0837  -10.6213
            49  C5a C    19.0822  -10.2026
            50  C1b C    29.6197  -19.4865
            51  C5x C    28.5031  -17.4627
            52  C1b C    28.6427  -12.0170
            53  N1x N    27.3866  -16.4147
            54  N1a N    17.9657   -9.5745
            55  O5a O    19.0822  -11.5285
            56  C8y C    30.7363  -18.7887
            57  O5x O    29.6197  -16.8347
            58  C8y C    29.8291  -12.6450
            59  C8x C    31.8528  -19.4167
            60  C8x C    30.7363  -17.4627
            61  C8x C    29.8291  -13.9709
            62  C8x C    30.9456  -11.9472
            63  C8x C    33.0391  -18.7887
            64  C8x C    31.8528  -16.8347
            65  C8x C    30.9456  -14.5990
            66  C8x C    32.0622  -12.6450
            67  C8y C    33.0391  -17.4627
            68  C8x C    32.0622  -13.9709
            69  O1a O    34.1557  -16.8347
            70  C2c C    27.8053  -22.5590
            71  N1a N    29.0614  -23.3266
            72  N2a N    27.8053  -21.2331
            73  C5a C    25.5722  -25.7003
            74  N1a N    26.7585  -25.0025
            75  O5a O    25.5722  -27.0960
BOND        78
            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 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   34  41 1
            41   38  42 1
            42   38  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 1
            46   44  47 1
            47   44  48 2
            48   45  49 1
            49   46  50 1
            50   46  51 1
            51   47  52 1
            52   47  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   51  57 2
            57   52  58 1
            58   56  59 2
            59   56  60 1
            60   58  61 2
            61   58  62 1
            62   59  63 1
            63   60  64 2
            64   61  65 1
            65   62  66 2
            66   63  67 2
            67   65  68 2
            68   67  69 1
            69    6   9 1
            70   51  53 1
            71   64  67 1
            72   66  68 1
            73   33  70 1
            74   70  71 1
            75   70  72 2
            76   28  73 1
            77   73  74 1
            78   73  75 2


entry: C13663
formula: (C22H24N2O8)2. 2HCl. C2H6O. H2O
name:
--- 
- Doxycycline hyclate
- Doxycycline hydrochloride hemiethanolate hemihydrate
- Doxycycline hydrochloride

kcf:
ATOM        70
            1   C1a C    37.7492  -12.8085
            2   C1b C    38.9647  -12.1089
            3   O1a O    40.1803  -12.8085
            4   C1y C    27.9310  -15.6199
            5   C1z C    27.9592  -16.9685
            6   C1y C    29.1132  -14.9600
            7   C1y C    26.7717  -14.9313
            8   C2y C    26.7431  -17.6343
            9   C5x C    29.0731  -17.6628
            10  C2y C    30.2666  -15.6543
            11  C1y C    25.5895  -15.5970
            12  C2y C    25.6481  -16.9512
            13  O1a O    26.7374  -18.9942
            14  C2y C    30.2551  -17.0030
            15  O5x O    29.0254  -19.0229
            16  O1a O    31.4606  -14.9945
            17  C1y C    24.4190  -14.9140
            18  C5x C    24.4075  -17.6285
            19  C5a C    31.4203  -17.7031
            20  C8y C    23.2480  -15.5856
            21  C8y C    23.2423  -16.9455
            22  O5x O    24.4075  -18.9826
            23  N1a N    32.6083  -17.0374
            24  O5a O    31.4485  -19.0630
            25  C8x C    22.0599  -14.9083
            26  C8y C    22.0658  -17.6228
            27  C8x C    20.8892  -15.5912
            28  C8x C    20.8892  -16.9512
            29  O1a O    22.0658  -18.9826
            30  C1a C    24.4242  -13.2011
            31  N1c N    29.1356  -12.7713
            32  C1a C    30.3357  -12.1045
            33  C1a C    27.9580  -12.0655
            34  O1a O    26.7616  -13.2148
            35  O1a O    27.9058  -18.3394
            36  X   Cl   38.9181  -15.3295
            37  O0  O    39.5480  -17.8492
            38  C1y C    27.9310  -15.6199
            39  C1z C    27.9592  -16.9685
            40  C2y C    26.7431  -17.6343
            41  C2y C    25.6481  -16.9512
            42  C5x C    24.4075  -17.6285
            43  C8y C    23.2423  -16.9455
            44  C8y C    22.0658  -17.6228
            45  C8x C    20.8892  -16.9512
            46  C8x C    20.8892  -15.5912
            47  C8x C    22.0599  -14.9083
            48  C8y C    23.2480  -15.5856
            49  C1y C    24.4190  -14.9140
            50  C1y C    25.5895  -15.5970
            51  C1y C    26.7717  -14.9313
            52  O1a O    26.7616  -13.2148
            53  C1a C    24.4242  -13.2011
            54  O1a O    22.0658  -18.9826
            55  O5x O    24.4075  -18.9826
            56  O1a O    26.7374  -18.9942
            57  C5x C    29.0731  -17.6628
            58  C2y C    30.2551  -17.0030
            59  C5a C    31.4203  -17.7031
            60  N1a N    32.6083  -17.0374
            61  O5a O    31.4485  -19.0630
            62  C2y C    30.2666  -15.6543
            63  O1a O    31.4606  -14.9945
            64  C1y C    29.1132  -14.9600
            65  N1c N    29.1356  -12.7713
            66  C1a C    30.3357  -12.1045
            67  C1a C    27.9580  -12.0655
            68  O5x O    29.0254  -19.0229
            69  O1a O    27.9058  -18.3394
            70  X   Cl   38.9181  -15.3295
BOND        72
            1     1   2 1
            2     2   3 1
            3     8  12 2
            4     8  13 1
            5     9  14 1
            6     9  15 2
            7    10  16 1
            8    11  17 1
            9    12  18 1
            10   14  19 1
            11   17  20 1
            12   18  21 1
            13   18  22 2
            14   19  23 1
            15   19  24 2
            16   20  25 1
            17   21  26 1
            18   25  27 2
            19   26  28 2
            20   26  29 1
            21   10  14 2
            22   11  12 1
            23   20  21 2
            24   27  28 1
            25   17  30 1 #Down
            26    6  31 1 #Down
            27    4   5 1
            28   31  32 1
            29    4   6 1
            30   31  33 1
            31    4   7 1
            32    5   8 1
            33    5   9 1
            34    7  34 1 #Down
            35    6  10 1
            36    5  35 1 #Down
            37    7  11 1
            38   40  41 2
            39   40  56 1
            40   57  58 1
            41   57  68 2
            42   62  63 1
            43   50  49 1
            44   41  42 1
            45   58  59 1
            46   49  48 1
            47   42  43 1
            48   42  55 2
            49   59  60 1
            50   59  61 2
            51   48  47 1
            52   43  44 1
            53   47  46 2
            54   44  45 2
            55   44  54 1
            56   62  58 2
            57   50  41 1
            58   48  43 2
            59   46  45 1
            60   49  53 1 #Down
            61   64  65 1 #Down
            62   38  39 1
            63   65  66 1
            64   38  64 1
            65   65  67 1
            66   38  51 1
            67   39  40 1
            68   39  57 1
            69   51  52 1 #Down
            70   64  62 1
            71   39  69 1 #Down
            72   51  50 1


entry: C13664
name: --- - N,N,N-Trimethylserotonin - 5-HTQ
formula: C13H19N2O
kcf:
ATOM        16
            1   C8y C    14.6514   -8.4857
            2   C8y C    14.6514   -7.0757
            3   C8y C    15.9968   -8.9127
            4   C8x C    13.4345   -9.1878
            5   N4x N    15.9910   -6.6547
            6   C8x C    13.4345   -6.3678
            7   C8x C    16.8101   -7.7777
            8   C1b C    16.4356  -10.2411
            9   C8y C    12.2294   -8.4857
            10  C8x C    12.2294   -7.0817
            11  C1b C    15.5055  -11.2882
            12  O1a O    11.0183   -9.1878
            13  N1d N    15.9501  -12.6160 #+
            14  C1a C    16.3023  -13.9586
            15  C1a C    17.2803  -12.2193
            16  C1a C    14.5955  -12.9689
BOND        17
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 2
            7     6  10 2
            8     8  11 1
            9     9  12 1
            10   11  13 1
            11    5   7 1
            12    9  10 1
            13   13  14 1
            14    1   2 2
            15   13  15 1
            16    1   3 1
            17   13  16 1


entry: C13665
name: --- - 2-Methyl-5-hydroxytryptamine - 2-Me 5-HT
formula: C11H14N2O
kcf:
ATOM        14
            1   C8y C    14.1810   -9.1073
            2   C8y C    14.1810   -7.6988
            3   C8y C    15.5251   -9.5340
            4   C8x C    12.9652   -9.8088
            5   N4x N    15.5193   -7.2780
            6   C8x C    12.9652   -6.9913
            7   C8y C    16.3375   -8.4001
            8   C1b C    15.9634  -10.8609
            9   C8y C    11.7613   -9.1073
            10  C8x C    11.7613   -7.7046
            11  C1b C    15.0342  -11.9069
            12  O1a O    10.5515   -9.8088
            13  N1a N    15.4785  -13.2334
            14  C1a C    17.7324   -8.3941
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13    5   7 1
            14    9  10 1
            15    7  14 1


entry: C13666
name: --- - Tropisetron
formula: C17H20N2O2
kcf:
ATOM        21
            1   O7a O    28.2156  -23.0391
            2   C1y C    27.1040  -22.3721
            3   C1x C    26.1258  -20.9048
            4   C1x C    26.1258  -21.9275
            5   C1y C    24.7030  -20.9048
            6   C1y C    24.6140  -21.9275
            7   N1y N    23.8581  -19.9711
            8   C1x C    23.6803  -21.4828
            9   C1x C    23.1468  -22.5500
            10  C1a C    23.8631  -18.6492
            11  C7a C    29.6413  -23.0154
            12  C8y C    30.3626  -21.8583
            13  O7a O    30.3233  -24.2886
            14  C8y C    31.7420  -21.7356
            15  C8y C    32.0516  -20.3857
            16  N4x N    30.8635  -19.6742
            17  C8x C    29.8196  -20.5842
            18  C8x C    32.7697  -22.6912
            19  C8x C    34.1111  -22.2790
            20  C8x C    34.4207  -20.9291
            21  C8x C    33.3931  -19.9736
BOND        24
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     6   7 1
            8     8   9 1
            9     2   1 1 #Down
            10    2   3 1
            11    7  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 2
            20   14  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   15  21 2


entry: C13667
name: --- - 2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline - NBQX
formula: C12H8N4O6S
kcf:
ATOM        23
            1   C8y C    10.3072   -9.7418
            2   C8y C    10.3002  -11.1437
            3   N4x N    11.5108  -11.8508
            4   N4x N    11.5249   -9.0469
            5   C8y C    12.7354   -9.7540
            6   C8y C    12.7210  -11.1501
            7   C8x C    13.9229  -11.8608
            8   C8y C    15.1859  -11.1751
            9   O5x O     9.0967   -9.0347
            10  O5x O     9.0825  -11.8385
            11  N2b N    16.3470  -11.8870 #+
            12  O0  O    16.3344  -13.2889 #-
            13  O3a O    17.5674  -11.1970
            14  C8y C    13.9428   -9.0697
            15  C8y C    15.1501   -9.7812
            16  C8y C    16.3699   -9.0913
            17  C8x C    16.3823   -7.6900
            18  C8x C    15.1750   -6.9787
            19  C8x C    13.9554   -7.6685
            20  S4a S    17.7699   -9.0904
            21  N1a N    19.1719   -9.0904
            22  O3c O    17.7628   -7.6885
            23  O3c O    17.7628  -10.4923
BOND        25
            1     8  11 1
            2     1   2 1
            3    11  12 1
            4     2   3 1
            5    11  13 2
            6     3   6 1
            7     5   6 2
            8     6   7 1
            9     7   8 2
            10    8  15 1
            11   14   5 1
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  14 2
            18    5   4 1
            19   16  20 1
            20    1   9 2
            21   20  21 1
            22    4   1 1
            23   20  22 2
            24    2  10 2
            25   20  23 2


entry: C13668
name: --- - 6-Cyano-7-nitroquinoxaline-2,3-dione - CNQX
formula: C9H4N4O4
kcf:
ATOM        17
            1   C8y C    11.1412   -9.0604
            2   C8y C    11.1340  -10.4633
            3   N4x N    12.3455  -11.1709
            4   N4x N    12.3596   -8.3651
            5   C8y C    13.5710   -9.0728
            6   C8y C    13.5567  -10.4699
            7   C8x C    14.7595  -11.1809
            8   C8y C    16.0232  -10.4948
            9   C8x C    14.7882   -8.3866
            10  C8y C    15.9874   -9.0998
            11  C3b C    17.2048   -8.4179
            12  O5x O     9.9297   -8.3528
            13  O5x O     9.9156  -11.1586
            14  N2b N    17.1853  -11.2071 #+
            15  O0  O    17.1725  -12.6100 #-
            16  O3a O    18.4064  -10.5167
            17  N3a N    18.4108   -7.7071
BOND        18
            1     8  10 1
            2     9   5 1
            3     5   4 1
            4     4   1 1
            5     9  10 2
            6    10  11 1
            7     1   2 1
            8     1  12 2
            9     2   3 1
            10    2  13 2
            11    3   6 1
            12    8  14 1
            13    5   6 2
            14   14  15 1
            15    6   7 1
            16   14  16 2
            17    7   8 2
            18   11  17 3


entry: C13670
name: --- - Talampanel
formula: C19H19N3O3
kcf:
ATOM        25
            1   C1x C    25.4557  -20.6379
            2   C2y C    25.4625  -17.4853
            3   C1y C    24.0884  -20.3308
            4   N2x N    24.0918  -17.7978
            5   N1y N    23.4852  -19.0654
            6   C5a C    22.0864  -19.0644
            7   C1a C    21.3879  -17.8528
            8   O5a O    21.3862  -20.2753
            9   C8y C    25.7748  -16.1218
            10  C8y C    26.5600  -18.3617
            11  C8y C    26.5561  -19.7611
            12  C8x C    27.7660  -20.4643
            13  C8x C    27.7740  -17.6655
            14  C8y C    29.0538  -18.3687
            15  C8y C    29.0263  -19.7698
            16  O2x O    30.3109  -20.2068
            17  C1x C    31.1377  -19.0756
            18  O2x O    30.3176  -17.9398
            19  C1a C    23.2160  -21.4242
            20  C8x C    27.1071  -15.7189
            21  C8x C    27.4195  -14.3554
            22  C8y C    26.3947  -13.4032
            23  C8x C    25.0579  -13.8145
            24  C8x C    24.7456  -15.1781
            25  N1a N    26.7070  -12.0399
BOND        28
            1    11  12 1
            2    12  15 2
            3    14  13 2
            4    13  10 1
            5     5   6 1
            6     1   3 1
            7     6   7 1
            8     6   8 2
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13   18  14 1
            14    2   4 2
            15    3  19 1 #Up
            16    2   9 1
            17   10   2 1
            18    3   5 1
            19    4   5 1
            20   11   1 1
            21    9  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24   9 1
            27   10  11 2
            28   22  25 1


entry: C13671
name: --- - (S)-F-Willardiine
formula: C7H10FN3O4
kcf:
ATOM        15
            1   N1y N    13.5548  -10.4749
            2   C1y C    12.3436   -9.7636
            3   C1b C    13.5484  -11.8656
            4   C2x C    14.7724   -9.7636
            5   N1x N    12.3436   -8.3537
            6   O1a O    11.1326  -10.4557
            7   C1c C    14.7211  -12.6602
            8   C2y C    14.7724   -8.3537
            9   C5x C    13.5548   -7.6554
            10  C6a C    16.0540  -12.1986
            11  N1a N    14.7021  -14.0314
            12  O5x O    13.5484   -6.2648
            13  O6a O    17.1883  -13.0125
            14  O6a O    16.0540  -10.8082
            15  X   F    15.9819   -7.6435
BOND        15
            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 2
            8     5   9 1
            9     7  10 1
            10    7  11 1 #Up
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14    8   9 1
            15    8  15 1


entry: C13672
name: --- - (S)-AMPA - (S)-2-Amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid
formula: C7H10N2O4
kcf:
ATOM        13
            1   C8y C    15.4472  -10.0133
            2   C8y C    16.5819   -9.1810
            3   C8y C    15.8836  -11.3403
            4   C1b C    14.2364   -9.3035
            5   N5x N    17.7225  -10.0133
            6   O1a O    16.5703   -7.7846
            7   O2x O    17.2803  -11.3403
            8   C1c C    13.0262  -10.0074
            9   C6a C    11.8156   -9.3091
            10  N1a N    13.0202  -11.4045
            11  O6a O    10.6052  -10.0133
            12  O6a O    11.8098   -7.9126
            13  C1a C    15.0647  -12.4720
BOND        13
            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     4   8 1
            8     8   9 1
            9     8  10 1 #Down
            10    9  11 1
            11    9  12 2
            12    5   7 1
            13    3  13 1


entry: C13673
name: --- - (S)-ACPA - (S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid
formula: C8H10N2O5
kcf:
ATOM        15
            1   C8y C    15.4239  -10.3773
            2   C8y C    16.5590   -9.5448
            3   C8y C    15.8605  -11.7049
            4   C1b C    14.2127   -9.6674
            5   N5x N    17.6999  -10.3773
            6   C6a C    16.5472   -8.1480
            7   O2x O    17.2575  -11.7049
            8   C1c C    13.0020  -10.3715
            9   C6a C    11.7908   -9.6730
            10  N1a N    12.9959  -11.7689
            11  O6a O    10.5802  -10.3773
            12  O6a O    11.7852   -8.2758
            13  C1a C    15.0411  -12.8369
            14  O6a O    17.7512   -7.4394
            15  O6a O    15.3317   -7.4596
BOND        15
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     8   9 1
            7     8  10 1 #Down
            8     9  11 1
            9     9  12 2
            10    5   7 1
            11    3  13 1
            12    1   2 1
            13    6  14 2
            14    1   3 2
            15    6  15 1


entry: C13674
name: --- - 1-Naphthylacetylspermine
formula: C22H34N4O
kcf:
ATOM        27
            1   C1b C    11.2879   -9.8020
            2   C1b C    10.1165  -10.4970
            3   C1b C    12.4776  -10.4719
            4   C1b C     8.9267   -9.8271
            5   N1b N    14.2063   -9.8832
            6   N1b N     7.0290  -10.5473
            7   C1b C    15.3962  -10.5535
            8   C1b C     5.8454   -9.8771
            9   C1b C    16.5675   -9.8582
            10  C1b C     4.6742  -10.5724
            11  C1b C    17.7512  -10.5221
            12  C1b C     3.4842   -9.9083
            13  N1b N    18.9286   -9.8271
            14  N1a N     2.3132  -10.5973
            15  C5a C    20.1064  -10.4983
            16  C1b C    21.2794   -9.8171
            17  C8y C    22.4601  -10.4906
            18  C8x C    22.4671  -11.8500
            19  C8x C    23.6478  -12.5236
            20  C8x C    24.8139  -11.8379
            21  O5a O    20.1118  -11.8539
            22  C8y C    23.6338   -9.8049
            23  C8y C    24.8116  -10.4776
            24  C8x C    25.9830   -9.7939
            25  C8x C    25.9764   -8.4377
            26  C8x C    24.7987   -7.7651
            27  C8x C    23.6275   -8.4488
BOND        28
            1    12  14 1
            2    13  15 1
            3     1   2 1
            4    15  16 1
            5     1   3 1
            6    16  17 1
            7     2   4 1
            8     3   5 1
            9    17  18 2
            10   18  19 1
            11   19  20 2
            12   22  17 1
            13    4   6 1
            14   23  20 1
            15    5   7 1
            16   15  21 2
            17    6   8 1
            18    7   9 1
            19    8  10 1
            20    9  11 1
            21   10  12 1
            22   11  13 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  22 2


entry: C13675
name: --- - CX-516
formula: C14H15N3O
kcf:
ATOM        18
            1   C8x C     9.2846  -10.1257
            2   C8x C     9.2846  -11.5275
            3   N5x N    10.5016  -12.2284
            4   N5x N    10.5016   -9.4248
            5   C8y C    11.7114  -10.1257
            6   C8y C    11.7055  -11.5275
            7   C8x C    12.9165  -12.2335
            8   C8x C    14.1335  -11.5379
            9   C8y C    14.1396  -10.1360
            10  C8x C    12.9286   -9.4300
            11  C5a C    15.3452   -9.4389
            12  N1y N    16.5559  -10.1398
            13  C1x C    16.5542  -11.5387
            14  C1x C    17.7648  -12.2396
            15  C1x C    18.9772  -11.5416
            16  C1x C    18.9789  -10.1427
            17  C1x C    17.7682   -9.4417
            18  O5a O    15.3380   -8.0370
BOND        20
            1     7   8 2
            2     8   9 1
            3     9  10 2
            4    10   5 1
            5     9  11 1
            6     1   2 2
            7    11  12 1
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11    4   1 1
            12    5   6 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  12 1
            19    6   7 1
            20   11  18 2


entry: C13676
name: --- - LY395153
formula: C19H24N2O3S
kcf:
ATOM        25
            1   C8x C     6.2814  -11.1859
            2   C8x C     6.2814  -12.5879
            3   C8x C     7.4984  -13.2888
            4   C8x C     8.7083  -12.5879
            5   C8y C     8.7083  -11.1859
            6   C8x C     7.4984  -10.4850
            7   C5a C     9.9136  -10.4850
            8   N1b N    11.1244  -11.1859
            9   C8y C    12.3351  -10.4850
            10  C8x C    13.5475  -11.1831
            11  C8x C    14.7583  -10.4821
            12  C8y C    14.7566   -9.0831
            13  C8x C    13.5441   -8.3850
            14  C8x C    12.3334   -9.0860
            15  C1c C    15.9673   -8.3821
            16  C1b C    17.1781   -9.0759
            17  N1b N    18.3888   -8.3750
            18  S4a S    19.5995   -9.0690
            19  C1c C    20.8103   -8.3680
            20  O5a O     9.9065   -9.0831
            21  C1a C    15.9643   -6.9802
            22  O3c O    18.6012  -10.0602
            23  O3c O    20.5907  -10.0602
            24  C1a C    22.0253   -9.0674
            25  C1a C    20.8086   -6.9661
BOND        26
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     5   7 1
            7    12  15 1
            8     1   2 2
            9    15  16 1
            10    7   8 1
            11   16  17 1
            12    2   3 1
            13   17  18 1
            14    8   9 1
            15   18  19 1
            16    3   4 2
            17    7  20 2
            18    4   5 1
            19   15  21 1
            20    5   6 2
            21   18  22 2
            22    6   1 1
            23   18  23 2
            24   19  24 1
            25    9  10 2
            26   19  25 1


entry: C13677
name: --- - 4-(N-Maleimido)benzyltrimethylammonium iodide - MBTA
formula: C14H17N2O2. I
kcf:
ATOM        19
            1   C8y C    14.9678  -10.1298
            2   C1b C    16.3717  -10.1344
            3   C8y C    12.1730  -10.1209
            4   C8x C    12.8678  -11.3334
            5   C8x C    14.2652  -11.3378
            6   C8x C    14.2730   -8.9173
            7   C8x C    12.8756   -8.9129
            8   N1y N    10.7747  -10.1274
            9   C5x C     9.9528   -8.9964
            10  C2x C     8.6228   -9.4307
            11  C2x C     8.6274  -10.8302
            12  C5x C     9.9601  -11.2561
            13  O5x O    10.3857   -7.6610
            14  O5x O    10.3993  -12.5895
            15  N1d N    17.0775   -8.9207 #+
            16  C1a C    15.8528   -8.2137
            17  C1a C    18.2849   -9.6176
            18  C1a C    17.7672   -7.6960
            19  X   I    20.6870  -10.1487 #-
BOND        19
            1     3   4 2
            2     4   5 1
            3     8   9 1
            4    10  11 2
            5    11  12 1
            6    12   8 1
            7     8   3 1
            8     5   1 2
            9     9  13 2
            10    1   6 1
            11   12  14 2
            12    6   7 2
            13    2  15 1
            14    7   3 1
            15   15  16 1
            16    9  10 1
            17   15  17 1
            18    1   2 1
            19   15  18 1


entry: C13678
name: --- - 4-(N-Maleimido)phenyltrimethylammonium iodide - MPTA
formula: C13H15N2O2. I
kcf:
ATOM        18
            1   X   I    20.3245  -10.0894 #-
            2   N1d N    16.7120  -10.1097 #+
            3   C1a C    16.7281  -11.4659
            4   C1a C    16.6941   -8.6603
            5   C1a C    18.1615  -10.1394
            6   C8y C    15.3559  -10.1267
            7   C8y C    12.5604  -10.1177
            8   C8x C    13.2554  -11.3304
            9   C8x C    14.6531  -11.3350
            10  C8x C    14.6610   -8.9139
            11  C8x C    13.2630   -8.9095
            12  N1y N    11.1616  -10.1243
            13  C5x C    10.3397   -8.9931
            14  C2x C     9.0093   -9.4275
            15  C2x C     9.0139  -10.8273
            16  C5x C    10.3470  -11.2531
            17  O5x O    10.7725   -7.6573
            18  O5x O    10.7863  -12.5869
BOND        18
            1     8   9 1
            2     9   6 2
            3     6  10 1
            4    10  11 2
            5    11   7 1
            6    13  14 1
            7     2   6 1
            8     2   4 1
            9     2   5 1
            10   12  13 1
            11   14  15 2
            12   15  16 1
            13   16  12 1
            14   12   7 1
            15    2   3 1
            16   13  17 2
            17    7   8 2
            18   16  18 2


entry: C13679
name: --- - Bis(3-azidopyridinium)-1,10-decane perchlorate - DAPA
formula: C20H28N8. 2Cl
kcf:
ATOM        30
            1   C8x C     5.0547   -8.4064
            2   C8y C     5.0547   -9.8099
            3   C8x C     6.2731  -10.5117
            4   N5y N     7.4844   -9.8099 #+
            5   C8x C     7.4844   -8.4064
            6   C8x C     6.2731   -7.7046
            7   C1b C     8.6911  -10.5045
            8   C1b C     9.9033   -9.8028
            9   C1b C    11.1154  -10.4974
            10  C1b C    12.3276   -9.7956
            11  C1b C    13.5397  -10.4904
            12  C1b C    14.7518   -9.7887
            13  C1b C    15.9640  -10.4833
            14  C1b C    17.1761   -9.7815
            15  C1b C    18.3883  -10.4761
            16  C1b C    19.6004   -9.7744
            17  N5y N    20.8126  -10.4692 #+
            18  C8x C    20.8171  -11.8662
            19  C8x C    22.0293  -12.5609
            20  C8x C    23.2368  -11.8584
            21  C8y C    23.2324  -10.4613
            22  C8x C    22.0203   -9.7667
            23  N2b N    24.4458   -9.7557
            24  N2b N     3.8397  -10.5122
            25  N0  N    25.6633  -10.4537 #+
            26  N0  N     2.6238   -9.8111 #+
            27  N2b N     1.4041   -9.1082 #-
            28  N2b N    26.8733  -11.1497 #-
            29  X   Cl   20.7542   -8.7312 #-
            30  X   Cl    7.4050  -11.3445 #-
BOND        29
            1    13  14 1
            2     6   1 1
            3    14  15 1
            4    15  16 1
            5     4   7 1
            6    16  17 1
            7     7   8 1
            8     8   9 1
            9     1   2 2
            10   17  18 2
            11   18  19 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  17 1
            16    9  10 1
            17   21  23 1
            18    2   3 1
            19    2  24 1
            20   10  11 1
            21   23  25 2
            22    3   4 2
            23   24  26 2
            24   11  12 1
            25   26  27 2
            26    4   5 1
            27   25  28 2
            28   12  13 1
            29    5   6 2


entry: C13680
name: --- - Lophotoxin
formula: C23H26O8
kcf:
ATOM        31
            1   C8y C    11.8179  -10.9603
            2   C8x C    11.8179  -12.3094
            3   C8y C    14.1534  -12.3094
            4   C8y C    14.1534  -10.9603
            5   O2x O    12.9891  -10.2857
            6   C1y C    10.3801  -10.7558
            7   C1z C     9.7669   -9.6656
            8   C1x C    10.4483   -8.6436
            9   C1z C    14.1413   -8.3029
            10  C7x C    14.1344   -6.9538
            11  O7x O    11.7978   -6.9656
            12  C1z C    11.8046   -8.3147
            13  C1y C    12.9763   -8.9834
            14  C1y C    15.4904   -8.3029
            15  C1x C    16.7986   -8.9297
            16  C1y C    16.7917  -10.2788
            17  C1x C    15.4972  -10.9603
            18  C4a C    15.3133  -12.9839
            19  O4a O    15.3090  -14.3330
            20  O7x O    15.0835   -5.9951
            21  O2x O     9.1401  -10.7421
            22  C1a C    11.7974   -9.6587
            23  O2x O    14.1413   -9.6520
            24  C2c C    17.9569  -10.9534
            25  O7a O    16.4442   -7.3422
            26  C7a C    17.7933   -7.3422
            27  O7a O    18.4679   -8.5105
            28  C1a C    18.4679   -6.1738
            29  C1a C     9.1391   -8.5896
            30  C2a C    17.9552  -12.3025
            31  C1a C    19.1261  -10.2803
BOND        35
            1    14  15 1
            2     3   4 2
            3    15  16 1
            4    16  17 1
            5     7   8 1
            6     4  17 1
            7     4   5 1
            8     3  18 1
            9     5   1 1
            10   18  19 2
            11    2   3 1
            12   10  20 2
            13    7  21 1 #Down
            14    6  21 1 #Down
            15    1   6 1
            16   12  22 1 #Down
            17    9  10 1
            18   13  23 1 #Down
            19    9  23 1 #Down
            20   11  12 1
            21   16  24 1 #Down
            22   12  13 1
            23   14  25 1 #Up
            24   13   9 1
            25   25  26 1
            26   10  11 1
            27   26  27 2
            28    8  12 1
            29   26  28 1
            30    1   2 2
            31    7  29 1
            32    9  14 1
            33   24  30 2
            34    6   7 1
            35   24  31 1


entry: C13681
name: --- - p-N,N-(Dimethylamino)phenyldiazonium fluoroborate - DDF
formula: C8H10N3. BH2F4
kcf:
ATOM        16
            1   C8x C    13.5406   -8.1514
            2   C8y C    13.5406   -9.5513
            3   C8x C    14.7559  -10.2513
            4   C8x C    15.9641   -9.5513
            5   C8y C    15.9641   -8.1514
            6   C8x C    14.7559   -7.4514
            7   N1c N    17.1770   -7.4523
            8   N3a N    12.3285  -10.2518 #+
            9   N3a N    11.1084  -10.9442
            10  C1a C    18.3888   -8.1531
            11  C1a C    17.1780   -6.0523
            12  Z   B    12.6924  -14.0909 #3+
            13  X   F    12.6853  -12.6909 #-
            14  X   F    11.2925  -14.0837 #-
            15  X   F    14.0924  -14.0909 #-
            16  X   F    12.6853  -15.4909 #-
BOND        15
            1     2   8 1
            2     1   2 2
            3     8   9 3
            4     2   3 1
            5     7  10 1
            6     3   4 2
            7     7  11 1
            8     4   5 1
            9     5   6 2
            10    6   1 1
            11    5   7 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1


entry: C13682
name: --- - Dihydro-beta-erythroidine
formula: C16H21NO3
kcf:
ATOM        20
            1   C1z C    14.8713   -8.6872
            2   C2y C    15.9000  -10.1369
            3   N1y N    15.9000   -7.8045
            4   C2y C    13.7197   -7.9858
            5   C1x C    13.6963  -10.3121
            6   C2y C    17.2623  -10.1369
            7   C1x C    15.2220  -11.3177
            8   C1x C    15.3740   -6.5594
            9   C1x C    17.2445   -7.7987
            10  C1x C    14.0236   -6.6763
            11  C2x C    12.3693   -7.9797
            12  C1y C    12.3518  -10.3182
            13  C1x C    17.9284   -8.9678
            14  C1x C    17.9461  -11.3177
            15  C7x C    15.9000  -12.4926
            16  C1x C    11.6854   -9.1432
            17  O2a O    11.6735  -11.4873
            18  O7x O    17.2623  -12.4987
            19  O7x O    15.2280  -13.6617
            20  C1a C    10.3235  -11.4873
BOND        23
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   15  19 2
            19   17  20 1
            20    8  10 1
            21    9  13 1
            22   12  16 1
            23   15  18 1


entry: C13683
name: --- - Histrionicotoxin
formula: C19H25NO
kcf:
ATOM        21
            1   C1z C    12.0611   -9.5299
            2   N1x N    12.7549  -10.7405
            3   C1y C    14.1502  -10.7450
            4   C1x C    14.8518   -9.5388
            5   C1x C    14.1580   -8.3281
            6   C1x C    12.7627   -8.3237
            7   C1y C    11.3603   -8.3193
            8   C1y C     9.9585   -8.3193
            9   C1x C     9.2576   -9.5333
            10  C1x C     9.9585  -10.7472
            11  C1x C    11.3603  -10.7472
            12  C1b C    14.8473  -11.9612
            13  C2b C    12.0605   -7.1050
            14  O1a O     9.2576   -7.1053
            15  C2b C    16.2491  -11.9656
            16  C2b C    16.9461  -13.1818
            17  C3b C    18.3478  -13.1864
            18  C3a C    19.0448  -14.4025
            19  C2b C    13.4622   -7.1041
            20  C3b C    14.1623   -5.8898
            21  C3a C    15.5640   -5.8889
BOND        22
            1    10  11 1
            2    11   1 1
            3     1   7 1
            4     5   6 1
            5     3  12 1 #Up
            6     1   6 1 #Up
            7     7  13 1 #Up
            8     8  14 1 #Down
            9     1   2 1 #Down
            10   12  15 1
            11    2   3 1
            12   15  16 2
            13    3   4 1
            14   16  17 1
            15    4   5 1
            16   17  18 3
            17    7   8 1
            18   13  19 2
            19    8   9 1
            20   19  20 1
            21    9  10 1
            22   20  21 3


entry: C13684
name: --- - Clindamycin hydrochloride
formula: C18H33ClN2O5S. HCl
kcf:
ATOM        28
            1   C1y C    27.4207  -13.9292
            2   C1y C    27.4207  -15.3311
            3   C1y C    28.6357  -16.0320
            4   C1y C    29.8507  -15.3311
            5   C1y C    29.8507  -13.9292
            6   O2x O    28.6357  -13.2283
            7   S2a S    31.0656  -13.2283
            8   C1a C    31.0656  -11.8265
            9   O1a O    31.0656  -16.0320
            10  O1a O    28.6357  -17.4340
            11  O1a O    26.2058  -16.0320
            12  C1c C    26.2058  -13.2283
            13  N1b N    24.9908  -13.9292
            14  C1c C    26.2058  -11.8265
            15  X   Cl   24.9908  -11.1255
            16  C1a C    27.4207  -11.1255
            17  C5a C    23.7759  -13.2283
            18  C1y C    22.5609  -13.9292
            19  O5a O    23.7759  -11.8265
            20  N1y N    21.4347  -13.1342
            21  C1x C    20.3153  -13.9571
            22  C1y C    20.7622  -15.2867
            23  C1x C    22.1461  -15.2798
            24  C1a C    21.4347  -11.7342
            25  C1b C    20.0683  -16.5027
            26  C1b C    18.6902  -16.5098
            27  C1a C    17.9921  -17.7337
            28  X   Cl   17.8500  -13.7900
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1


entry: C13686
name: --- - Azithromycin dihydrate
formula: C38H72N2O12. 2H2O
kcf:
ATOM        54
            1   C1y C    22.6580  -16.6914
            2   C1y C    21.4463  -17.3176
            3   O2a O    24.2209  -17.6570
            4   C1z C    22.7046  -15.3624
            5   C1y C    21.4462  -18.6405
            6   C1a C    20.6374  -16.2886
            7   C1y C    25.5732  -16.8903
            8   C1x C    21.9087  -14.7889
            9   C1a C    23.8698  -15.9186
            10  O1a O    23.8815  -14.6425
            11  O2a O    22.1837  -20.5664
            12  C1y C    20.2930  -19.2846
            13  C1y C    26.2990  -18.1312
            14  O2x O    26.2873  -15.6375
            15  C1y C    22.3887  -13.5242
            16  C1y C    23.7876  -21.2806
            17  C7x C    19.1690  -18.5879
            18  C1a C    20.2637  -20.6075
            19  C1y C    27.7334  -18.1195
            20  O1a O    25.5849  -19.3841
            21  C1y C    27.7274  -15.6375
            22  C1x C    21.5926  -12.7049
            23  C1a C    23.4074  -12.9684
            24  C1x C    23.7876  -22.7265
            25  O2x O    25.0289  -20.5664
            26  O7x O    19.1925  -17.2650
            27  O7x O    18.2146  -19.5655
            28  C1x C    28.4416  -16.8786
            29  N1c N    28.4533  -19.3664
            30  C1a C    28.4416  -14.3907
            31  N1y N    20.3751  -12.6639
            32  C1z C    25.0289  -23.4407
            33  C1y C    26.2755  -21.2806
            34  C1y C    18.0627  -16.5917
            35  C1a C    29.8174  -20.2738
            36  C1a C    29.7470  -18.6699
            37  C1y C    19.2219  -13.2902
            38  C1a C    20.4041  -11.2941
            39  C1y C    26.2755  -22.7265
            40  O2a O    25.0172  -24.7754
            41  C1a C    27.5166  -20.5664
            42  C1z C    18.0511  -15.2630
            43  C1b C    16.9038  -17.2124
            44  C1y C    19.2160  -14.6308
            45  C1a C    18.0628  -12.6112
            46  O1a O    27.5166  -23.4407
            47  C1a C    26.1703  -25.4544
            48  C1a C    16.7634  -15.7723
            49  O1a O    16.9038  -14.1742
            50  C1a C    16.8744  -18.5410
            51  O1a O    20.3633  -15.3039
            52  C1a C    23.8163  -24.1408
            53  O0  O    32.9001  -23.3800
            54  O0  O    32.9001  -23.3800
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up


entry: C13687
name: --- - Cunaniol
formula: C14H14O2
kcf:
ATOM        16
            1   C1x C     7.5121   -7.3395
            2   C1x C     7.5121   -8.7416
            3   O2x O     8.7293   -9.4427
            4   C1y C     9.9393   -8.7416
            5   C1y C     9.9393   -7.3395
            6   C1x C     8.7293   -6.6385
            7   C2b C    11.1448   -9.4427
            8   C2b C    12.3557   -8.7347
            9   C3b C    13.5666   -9.4357
            10  C3b C    14.7775  -10.1368
            11  C3b C    15.9884  -10.8378
            12  C3b C    17.1993  -11.5389
            13  C3b C    18.4102  -12.2399
            14  C3b C    19.6211  -12.9409
            15  C1a C    20.8320  -13.6420
            16  O1a O    11.1448   -6.6315
BOND        16
            1     7   8 2
            2     2   3 1
            3     8   9 1
            4     3   4 1
            5     9  10 3
            6     4   5 1
            7    10  11 1
            8     5   6 1
            9    11  12 3
            10    6   1 1
            11   12  13 1
            12   13  14 3
            13    4   7 1
            14   14  15 1
            15    1   2 1
            16    5  16 1


entry: C13688
name: --- - delta-Guanidinovaleric acid
formula: C6H13N3O2
kcf:
ATOM        11
            1   C1b C    12.9302  -10.4783
            2   C1b C    14.1328  -11.1964
            3   C1b C    11.6980  -11.1613
            4   C1b C    15.3589  -10.5133
            5   C6a C    10.5536  -10.4139
            6   N1b N    16.5676  -11.2256
            7   O6a O     9.3276  -11.0971
            8   O6a O    10.5536   -9.0069
            9   C2c C    17.7938  -10.5482
            10  N1a N    18.9966  -11.2606
            11  N2a N    17.7646   -9.1412
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C13689
name: --- - m-Benzenesulfonium diazonium chloride
formula: C6H5N2O3S. Cl
kcf:
ATOM        13
            1   C8x C    11.4203  -10.8233
            2   C8x C    11.4203  -12.2239
            3   C8x C    12.6361  -12.9241
            4   C8x C    13.8447  -12.2239
            5   C8y C    13.8447  -10.8233
            6   C8y C    12.6361  -10.1231
            7   N3a N    15.0488  -10.1160 #+
            8   N3a N    16.4494  -10.1160
            9   S4a S    12.6693   -8.7227
            10  O1d O    12.6624   -7.3222
            11  O3c O    14.0698   -8.7227
            12  O3c O    11.2689   -8.7227
            13  X   Cl   17.0152  -10.1160 #-
BOND        12
            1     6   1 1
            2     5   7 1
            3     7   8 3
            4     1   2 2
            5     6   9 1
            6     2   3 1
            7     9  10 1
            8     3   4 2
            9     9  11 2
            10    4   5 1
            11    9  12 2
            12    5   6 2


entry: C13690
name: --- - Dopamine 3-O-sulfate
formula: C8H11NO5S
kcf:
ATOM        15
            1   C8y C    12.7478  -10.1434
            2   C8x C    13.9650   -9.4410
            3   C8x C    12.7478  -11.5422
            4   C1b C    11.5362   -9.4410
            5   C8y C    15.1708  -10.1434
            6   C8x C    13.9650  -12.2446
            7   C1b C    10.3246  -10.1434
            8   C8y C    15.1708  -11.5422
            9   O2a O    16.3822   -9.4410
            10  N1a N     9.1071   -9.4410
            11  O1a O    16.3822  -12.2390
            12  S4a S    17.7788   -9.4410
            13  O3c O    17.7710   -8.0410
            14  O3c O    17.7710  -10.8409
            15  O1d O    19.1787   -9.4410
BOND        15
            1     2   5 2
            2     3   6 1
            3     4   7 1
            4     5   8 1
            5     5   9 1
            6     7  10 1
            7     8  11 1
            8     6   8 2
            9     9  12 1
            10    1   2 1
            11   12  13 2
            12    1   3 2
            13   12  14 2
            14    1   4 1
            15   12  15 1


entry: C13691
name: --- - Dopamine 4-O-sulfate
formula: C8H11NO5S
kcf:
ATOM        15
            1   O2a O    16.3660  -10.8235
            2   S4a S    17.7626  -10.8235
            3   O3c O    17.8014   -9.4236
            4   O3c O    17.8014  -12.2234
            5   O1d O    19.1626  -10.8235
            6   C8y C    12.7316   -8.7279
            7   C8x C    13.9488   -8.0255
            8   C8x C    12.7316  -10.1267
            9   C1b C    11.5198   -8.0255
            10  C8y C    15.1546   -8.7279
            11  C8x C    13.9488  -10.8289
            12  C1b C    10.3084   -8.7279
            13  C8y C    15.1546  -10.1267
            14  O1a O    16.3660   -8.0255
            15  N1a N     9.0907   -8.0255
BOND        15
            1     2   3 2
            2     1   2 1
            3     2   4 2
            4     2   5 1
            5     6   7 1
            6     6   8 2
            7     6   9 1
            8     7  10 2
            9     8  11 1
            10    9  12 1
            11   10  13 1
            12   10  14 1
            13   12  15 1
            14   13   1 1
            15   11  13 2


entry: C13692
name: --- - Pentylenetetrazole
formula: C6H10N4
kcf:
ATOM        10
            1   C1x C    13.3866  -11.6111
            2   C1x C    13.4418   -8.6632
            3   C1x C    12.1128  -11.3027
            4   C1x C    12.1552   -8.9342
            5   C1x C    11.5682  -10.1102
            6   C8y C    14.4465   -9.4949
            7   N4y N    14.4758  -10.8083
            8   N5x N    16.7040  -10.8383
            9   N5x N    16.7214   -9.5250
            10  N5x N    15.5927   -8.8532
BOND        11
            1     3   5 1
            2     4   5 1
            3     7   1 1
            4     1   3 1
            5     2   4 1
            6     6   2 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10   6 2
            11    7   8 1


entry: C13693
name: --- - 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol - THIP - Gaboxadol
formula: C6H8N2O2
kcf:
ATOM        10
            1   C8y C    31.6400  -16.1000
            2   C8y C    33.0400  -16.1000
            3   N4x N    33.4600  -14.7700
            4   O2x O    32.3400  -13.9300
            5   C8y C    31.2200  -14.7700
            6   O5x O    33.7400  -17.2900
            7   C1x C    29.8200  -14.4900
            8   N1x N    28.9100  -15.5400
            9   C1x C    29.3300  -16.8700
            10  C1x C    30.7300  -17.1500
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     2   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  10 1


entry: C13694
name: --- - Isoguvacine
formula: C6H9NO2
kcf:
ATOM        9
            1   C1x C    12.9245   -8.4036
            2   C2x C    12.9245   -9.8038
            3   C2y C    14.1401  -10.5039
            4   C1x C    15.3485   -9.8038
            5   C1x C    15.3485   -8.4036
            6   N1x N    14.1401   -7.7035
            7   C6a C    14.1418  -11.9042
            8   O6a O    12.9300  -12.6058
            9   O6a O    15.3553  -12.6028
BOND        9
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   1 1
            5     3   7 1
            6     1   2 1
            7     7   8 2
            8     2   3 2
            9     7   9 1


entry: C13695
name: --- - ZAPA - 3-((Aminoiminomethyl)thio)-2-propenoic acid
formula: C4H6N2O2S
kcf:
ATOM        9
            1   O6a O    10.5063  -11.2132
            2   C6a C    11.7184  -10.5114
            3   C2b C    12.9305  -11.2061
            4   C2b C    14.1426  -10.5043
            5   S2a S    15.3547  -11.1989
            6   C2c C    16.5668  -10.4972
            7   N1a N    17.7790  -11.1919
            8   O6a O    11.7153   -9.1079
            9   N2a N    16.5638   -9.0937
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 2
            5     6   7 1
            6     3   4 2
            7     2   8 1
            8     6   9 2


entry: C13696
name: --- - (+)-TACP - (+)-trans-(1S,3S)-3-Aminocyclopentane-1-carboxylic acid
formula: C6H11NO2
kcf:
ATOM        9
            1   C1x C    14.2514  -11.7028
            2   C1y C    14.6868  -10.3731
            3   C1x C    13.5519   -9.5478
            4   C1y C    12.4171  -10.3731
            5   C1x C    12.8524  -11.7028
            6   N1a N    11.0859   -9.9426
            7   C6a C    16.0180   -9.9427
            8   O6a O    16.0107   -8.5373
            9   O6a O    17.2260  -10.6358
BOND        9
            1     4   5 1
            2     5   1 1
            3     4   6 1 #Down
            4     1   2 1
            5     2   7 1 #Up
            6     2   3 1
            7     7   8 2
            8     3   4 1
            9     7   9 1


entry: C13697
name: --- - Fenamic acid - Diphenylamine-2-carboxylic acid - DPC
formula: C13H11NO2
kcf:
ATOM        16
            1   C8x C    10.4843   -8.4015
            2   C8x C    10.4843   -9.8035
            3   C8x C    11.7014  -10.5045
            4   C8y C    12.9113   -9.8035
            5   C8x C    12.9113   -8.4015
            6   C8x C    11.7014   -7.7006
            7   N1b N    14.1167  -10.4974
            8   C8y C    15.3275   -9.7964
            9   C8y C    16.5400  -10.4945
            10  C8x C    17.7508   -9.7935
            11  C8x C    17.7491   -8.3944
            12  C8x C    16.5366   -7.6963
            13  C8x C    15.3258   -8.3973
            14  C6a C    16.5417  -11.8965
            15  O6a O    15.3283  -12.5988
            16  O6a O    17.7567  -12.5959
BOND        17
            1     7   8 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13   8 1
            13    9  14 1
            14    4   7 1
            15   14  15 1
            16    1   2 2
            17   14  16 2


entry: C13698
name: --- - Niflumic acid - NFA
formula: C13H9F3N2O2
kcf:
ATOM        20
            1   C8x C    11.7006   -8.4010
            2   C8y C    11.7006   -9.8025
            3   C8x C    12.9173  -10.5033
            4   C8y C    14.1269   -9.8025
            5   C8x C    14.1269   -8.4010
            6   C8x C    12.9173   -7.7002
            7   N1b N    15.3319  -10.4964
            8   C8y C    16.5424   -9.7956
            9   C8y C    17.7546  -10.4935
            10  C8x C    18.9650   -9.7927
            11  C8x C    18.9633   -8.3940
            12  C8x C    17.7512   -7.6961
            13  N5x N    16.5407   -8.3969
            14  C6a C    17.7563  -11.8951
            15  O6a O    16.5432  -12.5972
            16  O6a O    18.9708  -12.5943
            17  C1d C    10.4870  -10.5040
            18  X   F     9.7752   -9.2859
            19  X   F    11.1768  -11.7138
            20  X   F     9.2830  -11.2215
BOND        21
            1     5   6 2
            2     6   1 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     9  14 1
            10    4   7 1
            11   14  15 1
            12    1   2 2
            13   14  16 2
            14    7   8 1
            15    2  17 1
            16    2   3 1
            17   17  18 1
            18    3   4 2
            19   17  19 1
            20    4   5 1
            21   17  20 1


entry: C13699
name: --- - 9-Anthroic acid - Anthracene-9-carboxylic acid - A9C
formula: C15H10O2
kcf:
ATOM        17
            1   C8x C    10.5175  -10.4939
            2   C8x C    10.5175  -11.8956
            3   C8x C    11.7344  -12.5965
            4   C8x C    11.7344   -9.7930
            5   C8y C    12.9441  -10.4939
            6   C8y C    12.9382  -11.8956
            7   C8x C    14.1491  -12.6017
            8   C8y C    14.1612   -9.7983
            9   C8y C    15.3721  -10.5042
            10  C8y C    15.3593  -11.9024
            11  C8x C    16.5638  -12.6123
            12  C8x C    17.7809  -11.9243
            13  C8x C    17.7936  -10.5261
            14  C8x C    16.5891   -9.8163
            15  C6a C    14.1204   -8.3965
            16  O6a O    15.3373   -7.7009
            17  O6a O    12.9095   -7.6906
BOND        19
            1     9   8 2
            2     8   5 1
            3     5   4 2
            4     4   1 1
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   6 1
            15    8  15 1
            16    6   7 1
            17   15  16 1
            18    7  10 2
            19   15  17 2


entry: C13700
name: --- - Clofibric acid
formula: C10H11ClO3
kcf:
ATOM        14
            1   C8x C    26.1244  -15.8678
            2   C8y C    26.1244  -17.2909
            3   C8x C    27.3598  -18.0023
            4   C8x C    28.5878  -17.2909
            5   C8y C    28.5878  -15.8678
            6   C8x C    27.3598  -15.1563
            7   O2a O    24.8923  -18.0028
            8   C1d C    23.6598  -17.2921
            9   C6a C    22.4278  -18.0042
            10  O6a O    21.1950  -17.2932
            11  X   Cl   29.8112  -15.1491
            12  O6a O    22.4284  -19.4272
            13  C1a C    22.6129  -16.5793
            14  C1a C    24.6985  -16.5721
BOND        14
            1     2   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9     5  11 1
            10    5   6 2
            11    9  12 2
            12    6   1 1
            13    8  13 1
            14    8  14 1


entry: C13701
name: --- - CPP - 2-(p-Chlorophenoxy)propionic acid
formula: C9H9ClO3
kcf:
ATOM        13
            1   C8x C    12.3120  -10.8295
            2   C8x C    12.3120  -12.2293
            3   C8y C    13.5280  -12.9326
            4   C8x C    14.7368  -12.2293
            5   C8x C    14.7368  -10.8295
            6   C8y C    13.5280  -10.1334
            7   O2a O    13.5297   -8.7336
            8   C1c C    14.7437   -8.0319
            9   C6a C    14.7454   -6.6323
            10  O6a O    15.9595   -5.9375
            11  O6a O    13.5332   -5.9345
            12  X   Cl   13.5297  -14.3323
            13  C1a C    15.9559   -8.7368
BOND        13
            1     6   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9     9  11 2
            10    5   6 2
            11    6   1 1
            12    3  12 1
            13    8  13 1


entry: C13702
name: --- - 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid - SITS
formula: C17H14N2O7S3
kcf:
ATOM        29
            1   C8y C    15.9555   -9.8081
            2   C8y C    17.1665  -10.5092
            3   C8x C    18.3791   -9.8110
            4   C8y C    18.3808   -8.4118
            5   C8x C    17.1699   -7.7107
            6   C8x C    15.9572   -8.4089
            7   C8x C     9.9008  -10.5163
            8   C8y C     9.9008  -11.9185
            9   C8x C    11.1180  -12.6196
            10  C8x C    12.3281  -11.9185
            11  C8y C    12.3281  -10.5163
            12  C8y C    11.1180   -9.8153
            13  N1b N     8.6898  -12.6196
            14  C5a C     7.4789  -11.9185
            15  C1a C     6.2679  -12.6196
            16  C2b C    13.5336   -9.8153
            17  C2b C    14.7446  -10.5092
            18  N2b N    19.5884   -7.7049
            19  C0  C    20.7993   -8.3988
            20  S0  S    22.0103   -7.6978
            21  O5a O     7.4789  -10.5163
            22  S4a S    17.1648  -11.9114
            23  O3c O    15.7573  -11.9042
            24  O3c O    18.5616  -11.9042
            25  O1d O    17.1524  -13.3064
            26  S4a S    11.1199   -8.4131
            27  O3c O     9.7167   -8.4131
            28  O3c O    12.5210   -8.4131
            29  O1d O    11.1234   -7.0110
BOND        30
            1     1   2 2
            2    14  15 1
            3     2   3 1
            4    11  16 1
            5     3   4 2
            6    16  17 2
            7    17   1 1
            8     4   5 1
            9     4  18 1
            10    5   6 2
            11   18  19 2
            12    7   8 2
            13   19  20 2
            14    8   9 1
            15   14  21 2
            16    9  10 2
            17    2  22 1
            18   10  11 1
            19   22  23 2
            20   11  12 2
            21   22  24 2
            22   12   7 1
            23   22  25 1
            24    6   1 1
            25   12  26 1
            26    8  13 1
            27   26  27 2
            28   26  28 2
            29   13  14 1
            30   26  29 1


entry: C13703
name: --- - IAA-94 - Indanyloxyacetic acid
formula: C17H18Cl2O4
kcf:
ATOM        23
            1   C8x C    15.1087  -10.4875
            2   C8y C    16.3156   -9.7883
            3   C8y C    16.3156   -8.3898
            4   C8y C    15.1087   -7.6906
            5   C8y C    13.8947   -9.7883
            6   C8y C    13.8915   -8.3893
            7   C5x C    12.5601   -7.9602
            8   C1z C    11.7407   -9.0938
            9   C1x C    12.5655  -10.2235
            10  C1y C    10.5258   -8.3898
            11  C1a C    10.7448  -10.0778
            12  C1x C    10.3853   -6.9830
            13  C1x C     9.0124   -6.6887
            14  C1x C     8.3086   -7.9037
            15  C1x C     9.2463   -8.9485
            16  O5x O    12.1248   -6.6313
            17  X   Cl   15.1114   -6.2922
            18  X   Cl   17.5272   -7.6915
            19  O2a O    17.5272  -10.4864
            20  C1b C    17.5282  -11.8848
            21  C6a C    18.7398  -12.5832
            22  O6a O    18.7408  -13.9816
            23  O6a O    19.9504  -11.8831
BOND        25
            1     8  11 1 #Down
            2     5   1 1
            3     1   2 2
            4     2   3 1
            5     3   4 2
            6    10  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  10 1
            11    5   6 2
            12    7  16 2
            13    6   7 1
            14    4  17 1
            15    7   8 1
            16    3  18 1
            17    8   9 1
            18    2  19 1
            19    9   5 1
            20   19  20 1
            21    4   6 1
            22   20  21 1
            23    8  10 1 #Up
            24   21  22 1
            25   21  23 2


entry: C13704
name: --- - TS-TM-calix(4)arene - 5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene
formula: C32H32O16S4
kcf:
ATOM        52
            1   C8y C    14.0890  -12.6631
            2   C8y C    12.8793  -13.3523
            3   C8x C    12.8714  -14.7445
            4   C8y C    14.0731  -15.4475
            5   C8x C    15.3294  -14.7583
            6   C8y C    15.2906  -13.3662
            7   C1x C    11.6773  -12.6491
            8   C1x C    16.5005  -12.6766
            9   C8x C     9.6081   -9.0186
            10  C8y C     8.9048  -10.2212
            11  C8x C     9.5946  -11.4316
            12  C8y C    10.9878  -11.4394
            13  C8y C    11.6912  -10.2368
            14  C8y C    11.0011   -9.0264
            15  C8y C    16.6052  -10.2169
            16  C8y C    17.2945  -11.4195
            17  C8x C    18.6806  -11.4239
            18  C8y C    19.3774  -10.2256
            19  C8x C    18.6882   -9.0230
            20  C8y C    17.3021   -9.0186
            21  C8x C    12.9206   -5.5444
            22  C8y C    14.1295   -7.6332
            23  C8y C    15.3313   -6.9369
            24  C8x C    15.3313   -5.5444
            25  C8y C    14.1295   -4.8481
            26  C1x C    16.5377   -7.6322
            27  C1x C    11.7182   -7.6345
            28  C8y C    12.9235   -6.9372
            29  O2a O    15.2127  -10.2123
            30  O2a O    14.0969  -11.2706
            31  O2a O    13.0835  -10.1979
            32  O2a O    14.1307   -9.0257
            33  S4a S    14.1119  -16.8400
            34  S4a S    20.7699  -10.2302
            35  S4a S    14.1312   -3.4556
            36  S4a S     7.5122  -10.2135
            37  O3c O    12.7377   -3.4556
            38  O3c O    15.5227   -3.4556
            39  O1d O    14.1349   -2.0631
            40  O3c O    20.7623   -8.8358
            41  O3c O    20.7623  -11.6209
            42  O1d O    22.1620  -10.2283
            43  O3c O    12.7141  -16.8392
            44  O3c O    15.4992  -16.8392
            45  O1d O    14.1142  -18.2326
            46  O3c O     7.5051   -8.8147
            47  O1d O     6.1197  -10.2072
            48  O3c O     7.5051  -11.5998
            49  C1a C    12.7377   -9.0186
            50  C1a C    13.0753  -11.5882
            51  C1a C    15.4876  -11.3158
            52  C1a C    15.1993   -8.8147
BOND        56
            1    11  12 2
            2    23  26 1
            3    12  13 1
            4    13  14 2
            5    27  28 1
            6    26  20 1
            7    27  14 1
            8    16   8 1
            9    12   7 1
            10   14   9 1
            11   15  29 1
            12    2   7 1
            13    1  30 1
            14    1   2 2
            15   13  31 1
            16    6   8 1
            17   22  32 1
            18    2   3 1
            19    4  33 1
            20    3   4 2
            21   18  34 1
            22    4   5 1
            23   25  35 1
            24   15  16 2
            25   10  36 1
            26   16  17 1
            27   35  37 2
            28   17  18 2
            29   35  38 2
            30   18  19 1
            31   35  39 1
            32   19  20 2
            33   34  40 2
            34   20  15 1
            35   34  41 2
            36    5   6 2
            37   34  42 1
            38    6   1 1
            39   33  43 2
            40   33  44 2
            41    9  10 2
            42   33  45 1
            43   10  11 1
            44   36  46 2
            45   21  28 2
            46   36  47 1
            47   28  22 1
            48   36  48 2
            49   22  23 2
            50   32  49 1
            51   23  24 1
            52   31  50 1
            53   24  25 2
            54   30  51 1
            55   25  21 1
            56   29  52 1


entry: C13705
name: --- - 5-Nitro-2-(3-phenylpropylamino)benzoic acid - NPPB
formula: C16H16N2O4
kcf:
ATOM        22
            1   C8x C     7.5004   -7.7441
            2   C8x C     7.5004   -9.1472
            3   C8x C     8.7185   -9.8488
            4   C8y C     9.9294   -9.1472
            5   C8x C     9.9294   -7.7441
            6   C8x C     8.7185   -7.0426
            7   C1b C    11.1357   -9.8416
            8   C1b C    12.3474   -9.1401
            9   C1b C    13.5592   -9.8345
            10  N1b N    14.7709   -9.1329
            11  C8y C    15.9827   -9.8275
            12  C8x C    15.9404  -11.2241
            13  C8x C    17.1988  -11.9185
            14  C8y C    18.4062  -11.2163
            15  C8x C    18.4016   -9.8197
            16  C8y C    17.1898   -9.1253
            17  C6a C    17.1854   -7.7222
            18  O6a O    18.3983   -7.0168
            19  O6a O    15.9680   -7.0246
            20  N2b N    19.6235  -11.9139
            21  O3a O    19.6280  -13.3170
            22  O3a O    20.8363  -11.2086
BOND        23
            1    10  11 1
            2     5   6 2
            3     6   1 1
            4     4   7 1
            5     1   2 2
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16  11 1
            12    7   8 1
            13   16  17 1
            14    2   3 1
            15   17  18 2
            16    8   9 1
            17   17  19 1
            18    3   4 2
            19   14  20 1
            20    9  10 1
            21   20  21 2
            22    4   5 1
            23   20  22 2


entry: C13706
name: --- - DNDS - 4,4'-Dinitrostilbene-2,2'-disulfonic acid
formula: C14H10N2O10S2
kcf:
ATOM        28
            1   C8y C    11.1433  -10.4891
            2   C8x C     9.9579   -9.8037
            3   C8y C    12.3293   -9.7842
            4   S4a S    11.1486  -11.8561
            5   C8y C     9.9467   -8.4366
            6   C8x C    12.3185   -8.4175
            7   O1d O    11.1562  -13.5271
            8   O3c O     9.7117  -11.8328
            9   O3c O    12.4629  -11.8627
            10  C8x C    11.1213   -7.7495
            11  N2b N     8.7318   -7.7451
            12  C2b C    13.5469  -10.4708
            13  C2b C    14.7501   -9.7593
            14  C8y C    17.1597   -9.7701
            15  C8x C    18.3396  -10.4653
            16  C8y C    15.9678  -10.4653
            17  S4a S    17.1653   -8.4033
            18  C8y C    18.3396  -11.8323
            19  C8x C    15.9678  -11.8323
            20  O1d O    17.1715   -6.7323
            21  O3c O    18.6026   -8.3915
            22  O3c O    15.8511   -8.3857
            23  C8x C    17.1597  -12.5099
            24  N2b N    19.5488  -12.5333
            25  O3a O    19.5464  -13.9312
            26  O3a O    20.7606  -11.8365
            27  O3a O     8.7231   -6.3473
            28  O3a O     7.5254   -8.4516
BOND        29
            1     2   5 1
            2     3   6 2
            3     4   7 1
            4     4   8 2
            5     4   9 2
            6     5  10 2
            7     5  11 1
            8     6  10 1
            9     1   2 2
            10   14  15 2
            11   14  16 1
            12   14  17 1
            13   15  18 1
            14   16  19 2
            15   17  20 1
            16   17  21 2
            17   17  22 2
            18   18  23 2
            19   18  24 1
            20   19  23 1
            21    1   3 1
            22   16  13 1
            23   24  25 2
            24    3  12 1
            25   24  26 2
            26    1   4 1
            27   11  27 2
            28   12  13 2
            29   11  28 2


entry: C13707
name: --- - RU-0211 - Lubiprostone
formula: C20H32F2O5
kcf:
ATOM        27
            1   C1y C    21.1802  -17.7061
            2   C5x C    21.1741  -19.1034
            3   C1x C    22.5012  -19.5412
            4   O6a O    11.4793  -17.7323
            5   C6a C    12.6919  -17.0303
            6   C1b C    13.9046  -17.7252
            7   C1b C    15.1173  -17.0231
            8   C1b C    16.3299  -17.7180
            9   C1b C    17.5426  -17.0160
            10  C1b C    18.7552  -17.7110
            11  C1b C    19.9679  -17.0090
            12  O6a O    12.6889  -15.6261
            13  C1y C    22.5113  -17.2803
            14  C1y C    23.3219  -18.4163
            15  O2x O    24.7112  -18.2822
            16  C1z C    25.2897  -17.0120
            17  C1x C    24.4789  -15.8760
            18  C1x C    23.0896  -16.0101
            19  O5x O    20.0343  -19.9236
            20  O1a O    26.4993  -17.7110
            21  C1d C    26.2794  -16.0091
            22  C1b C    27.6341  -16.3707
            23  C1b C    28.6197  -15.3778
            24  C1b C    29.9743  -15.7395
            25  C1a C    30.9599  -14.7467
            26  X   F    25.2795  -15.0092
            27  X   F    26.9745  -14.7893
BOND        28
            1    13   1 1
            2     7   8 1
            3    13  14 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8    18  13 1
            9     8   9 1
            10    2  19 2
            11    1   2 1
            12   16  20 1 #Up
            13    9  10 1
            14   16  21 1 #Down
            15    4   5 2
            16   21  22 1
            17   10  11 1
            18   22  23 1
            19    1  11 1 #Up
            20   23  24 1
            21    2   3 1
            22   24  25 1
            23    5  12 1
            24    5   6 1
            25    3  14 1
            26   21  26 1
            27    6   7 1
            28   21  27 1


entry: C13708
name: --- - IBMX - 3-Isobutyl-1-methyxanthine
formula: C10H14N4O2
kcf:
ATOM        16
            1   C8y C    14.7484   -9.7917
            2   C8y C    14.7484   -8.4470
            3   N4y N    13.5806  -10.4701
            4   N5x N    15.9098  -10.4640
            5   C8y C    13.5806   -7.7806
            6   N4x N    17.0772   -8.4470
            7   C8y C    12.4317   -9.7917
            8   C8x C    17.0772   -9.7917
            9   N4y N    12.4317   -8.4470
            10  O5x O    13.5806   -6.4481
            11  O5x O    11.2764  -10.4457
            12  C1a C    11.2807   -7.7839
            13  C1b C    13.5760  -11.8206
            14  C1c C    12.4041  -12.4918
            15  C1a C    12.3992  -13.8422
            16  C1a C    11.2368  -11.8123
BOND        17
            1     2   6 1
            2     3   7 1
            3     4   8 2
            4     5   9 1
            5     5  10 2
            6     7  11 2
            7     6   8 1
            8     7   9 1
            9     9  12 1
            10    1   2 2
            11    3  13 1
            12    1   3 1
            13   13  14 1
            14    1   4 1
            15   14  15 1
            16    2   5 1
            17   14  16 1


entry: C13709
name: --- - CPX - 8-Cyclopentyl-1,3-dipropylxanthine
formula: C11H16N4O2
kcf:
ATOM        17
            1   C8y C    15.2930  -10.1093
            2   C8y C    15.2930   -8.7595
            3   N4y N    14.1208  -10.7902
            4   N5x N    16.4585  -10.7841
            5   C8y C    14.1208   -8.0906
            6   N4x N    17.6303   -8.7595
            7   C8y C    12.9674  -10.1093
            8   C8x C    17.6303  -10.1093
            9   N4y N    12.9674   -8.7595
            10  O5x O    14.1208   -6.7531
            11  O5x O    11.8078  -10.7657
            12  C1b C    11.8121   -8.0939
            13  C1b C    11.8109   -6.7607
            14  C1a C    10.6556   -6.0952
            15  C1b C    14.1626  -12.1457
            16  C1b C    12.9863  -12.8194
            17  C1a C    12.9816  -14.1750
BOND        18
            1     3   7 1
            2     4   8 2
            3     5   9 1
            4     5  10 2
            5     7  11 2
            6     6   8 1
            7     7   9 1
            8     9  12 1
            9     1   2 2
            10   12  13 1
            11    1   3 1
            12   13  14 1
            13    1   4 1
            14    3  15 1
            15    2   5 1
            16   15  16 1
            17    2   6 1
            18   16  17 1


entry: C13710
name: --- - 4-PIOL - 5-(4-Piperidyl)isoxazol-3-ol
formula: C8H12N2O2
kcf:
ATOM        12
            1   C8y C    14.1957   -9.4414
            2   O2x O    14.6310   -8.1121
            3   N4x N    13.4964   -7.2871
            4   C8y C    12.3620   -8.1121
            5   C8x C    12.7972   -9.4414
            6   O5x O    11.0313   -7.6817
            7   C1y C    15.0072  -10.5610
            8   C1x C    14.4451  -11.8201
            9   C1x C    15.2668  -12.9536
            10  N1x N    16.6593  -12.8087
            11  C1x C    17.2215  -11.5495
            12  C1x C    16.3997  -10.4161
BOND        13
            1     1   2 1
            2     4   6 2
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     5   1 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1


entry: C13711
name: --- - Thio-THIP - Thio-4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol
formula: C6H8N2OS
kcf:
ATOM        10
            1   S2x S    15.1184  -11.7549
            2   N5x N    16.2507  -10.9387
            3   C8y C    15.8162   -9.6051
            4   C8y C    13.9862  -10.9387
            5   C8y C    14.4206   -9.6051
            6   C1x C    13.4829   -8.5622
            7   C1x C    12.1108   -8.8528
            8   N1x N    11.6765  -10.1862
            9   C1x C    12.6141  -11.2291
            10  O1a O    16.6360   -8.4758
BOND        11
            1     2   3 2
            2     3   5 1
            3     4   1 1
            4     4   5 2
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9   4 1
            10    1   2 1
            11    3  10 1


entry: C13712
name: --- - 3-alpha-Hydroxy-5-alpha-pregnan-20-one - 3-alpha-OH DHP
formula: C21H34O2
kcf:
ATOM        23
            1   C1y C    15.2970  -11.1652
            2   C1y C    14.1105  -10.4911
            3   C1y C    16.4715  -10.4789
            4   C1x C    15.3191  -12.5126
            5   C1z C    12.9482  -11.1774
            6   C1x C    14.1041   -9.1316
            7   C1z C    16.4715   -9.1192
            8   C1x C    18.8326  -10.4853
            9   C1x C    14.1227  -13.1925
            10  C1y C    12.9482  -12.5249
            11  C1x C    11.7802  -10.5101
            12  C1a C    12.9296   -9.6136
            13  C1x C    15.2846   -8.4456
            14  C1y C    17.6644   -8.4392
            15  C1x C    18.8388   -9.1252
            16  C1x C    11.7802  -13.2047
            17  C1x C    10.6305  -11.1774
            18  C5a C    17.6644   -7.1041
            19  C1y C    10.6305  -12.5249
            20  C1a C    18.8202   -6.4490
            21  C1a C    16.4589   -7.7541
            22  O1a O     9.4703  -13.1867
            23  O5a O    16.5108   -6.4320
BOND        26
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     5  12 1 #Up
            6     6  13 1
            7     7  14 1
            8     8  15 1
            9    10  16 1
            10   11  17 1
            11   14  18 1 #Up
            12   16  19 1
            13   18  20 1
            14    7  13 1
            15    9  10 1
            16   14  15 1
            17   17  19 1
            18    7  21 1 #Up
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22    2   5 1
            23    2   6 1
            24   19  22 1 #Down
            25    3   7 1
            26   18  23 2


entry: C13713
name: --- - 5-alpha-THDOC - Allotetrahydrodeoxycorticosterone
formula: C21H34O3
kcf:
ATOM        24
            1   C1y C    14.7488  -11.1645
            2   C1y C    13.5135  -10.4893
            3   C1y C    15.9250  -10.4771
            4   C1x C    14.7240  -12.5142
            5   C1z C    12.3962  -11.1767
            6   C1x C    13.5540   -9.1276
            7   C1z C    15.9250   -9.1150
            8   C1x C    18.2903  -10.4835
            9   C1x C    13.5726  -13.1950
            10  C1y C    12.3962  -12.5264
            11  C1x C    11.2262  -10.5081
            12  C1a C    12.4242   -9.6104
            13  C1x C    14.7364   -8.4402
            14  C1y C    17.1201   -8.4340
            15  C1x C    18.2965   -9.1212
            16  C1x C    11.2262  -13.2074
            17  C1x C    10.0746  -11.1767
            18  C5a C    17.1201   -7.0967
            19  C1y C    10.0746  -12.5264
            20  C1b C    18.2779   -6.4404
            21  C1a C    15.9126   -7.7478
            22  O1a O     8.9123  -13.1893
            23  O5a O    15.9646   -6.4235
            24  O1a O    19.4252   -7.1149
BOND        27
            1     4   9 1
            2     5  10 1
            3     5  11 1
            4     5  12 1 #Up
            5     6  13 1
            6     7  14 1
            7     8  15 1
            8    10  16 1
            9    11  17 1
            10   14  18 1 #Up
            11   16  19 1
            12   18  20 1
            13    7  13 1
            14    9  10 1
            15   14  15 1
            16   17  19 1
            17    7  21 1 #Up
            18    1   2 1
            19    1   3 1
            20    1   4 1
            21    2   5 1
            22    2   6 1
            23   19  22 1 #Down
            24    3   7 1
            25   18  23 2
            26    3   8 1
            27   20  24 1


entry: C13714
name: --- - alpha-EMGBL - 2-Ethyl-2-methyl-4-butyrolactone
formula: C7H12O2
kcf:
ATOM        9
            1   C1x C    13.8116  -11.8984
            2   C1z C    14.2472  -10.5682
            3   C7x C    13.1118   -9.7426
            4   O7x O    11.9766  -10.5682
            5   C1x C    12.4120  -11.8984
            6   C1b C    14.9356   -9.3466
            7   C1a C    16.3350   -9.3320
            8   O7x O    13.1118   -8.3430
            9   C1a C    15.2325  -11.5520
BOND        9
            1     4   5 1
            2     5   1 1
            3     2   6 1
            4     1   2 1
            5     6   7 1
            6     2   3 1
            7     3   8 2
            8     3   4 1
            9     2   9 1


entry: C13715
name: --- - Miltirone
formula: C19H22O2
kcf:
ATOM        21
            1   C1z C    10.6374   -8.9550
            2   C1x C     9.9300  -10.1648
            3   C1x C    10.6240  -11.3824
            4   C1x C    12.0255  -11.3902
            5   C8y C    12.0389   -8.9628
            6   C8y C    12.7308  -10.1796
            7   C8x C    14.1466   -7.7642
            8   C8x C    12.7468   -7.7550
            9   C8y C    14.8387   -8.9811
            10  C8y C    14.1272  -10.1831
            11  C5x C    14.8125  -11.4002
            12  C5x C    16.2091  -11.3685
            13  C2y C    16.9205  -10.1665
            14  C2x C    16.2352   -8.9496
            15  C1c C    18.3212  -10.1816
            16  C1a C    19.0085  -11.4023
            17  C1a C    19.0347   -8.9761
            18  O5x O    16.8964  -12.5892
            19  O5x O    14.0990  -12.6056
            20  C1a C    10.9982   -7.5966
            21  C1a C     9.2790   -8.5870
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     9  10 2
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   6 2
            11   13  15 1
            12    6  10 1
            13   15  16 1
            14    9   7 1
            15   15  17 1
            16    7   8 2
            17   12  18 2
            18    8   5 1
            19   11  19 2
            20    4   6 1
            21    1  20 1
            22    5   1 1
            23    1  21 1


entry: C13716
name: --- - Ro 19-4603 - RO19-4603
formula: C15H17N3O3S
kcf:
ATOM        22
            1   N5x N    12.8536   -7.2999
            2   C8x C    11.7174   -8.1213
            3   C8y C    13.9831   -8.1213
            4   N4y N    12.1526   -9.4573
            5   C8y C    13.5498   -9.4516
            6   C1x C    14.4354  -10.5450
            7   N1y N    14.1391  -11.9148
            8   C5x C    12.8786  -12.5281
            9   S2x S    10.3966  -12.6570
            10  C8y C    11.6061  -11.9315
            11  C8y C    11.2877  -10.5565
            12  C8x C     9.8809  -10.4368
            13  C8x C     9.3346  -11.7383
            14  C7a C    15.3076   -7.6918
            15  O7a O    16.3417   -8.6240
            16  C1d C    17.6660   -8.1947
            17  C1a C    18.7002   -9.1269
            18  C1a C    17.9564   -6.8329
            19  C1a C    19.0065   -7.8273
            20  C1a C    15.2342  -12.7743
            21  O5x O    12.8887  -13.9204
            22  O7a O    15.6594   -6.3364
BOND        24
            1     4   5 1
            2     1   2 2
            3     5   6 1
            4     9  10 1
            5    11  12 1
            6    12  13 2
            7    13   9 1
            8     4  11 1
            9     3  14 1
            10    5   3 2
            11   14  15 1
            12    6   7 1
            13   15  16 1
            14    3   1 1
            15   16  17 1
            16    7   8 1
            17   16  18 1
            18   10   8 1
            19   16  19 1
            20   10  11 2
            21    7  20 1
            22    2   4 1
            23    8  21 2
            24   14  22 2


entry: C13717
name: --- - beta-EMGBL - beta-Ethyl-beta-methyl-gamma-butyrolactone
formula: C7H12O2
kcf:
ATOM        9
            1   C1z C    15.0532  -10.3479
            2   C1x C    15.4884   -9.0192
            3   O7x O    14.3542   -8.1942
            4   C7x C    13.2202   -9.0192
            5   C1x C    13.6552  -10.3479
            6   O7x O    11.8618   -8.6462
            7   C1b C    15.0858  -11.7459
            8   C1a C    16.4479  -10.3424
            9   C1a C    16.4346  -12.1060
BOND        9
            1     4   5 1
            2     5   1 1
            3     4   6 2
            4     1   2 1
            5     1   7 1
            6     2   3 1
            7     1   8 1
            8     3   4 1
            9     7   9 1


entry: C13718
name: --- - Dieldrin
formula: C12H8Cl6O
kcf:
ATOM        19
            1   C1y C    11.8996   -9.9160
            2   C1y C    11.8932  -11.2083
            3   C1y C    13.0091  -11.8601
            4   C1y C    13.0221   -9.2755
            5   C1y C    14.1381   -9.9273
            6   C1y C    14.1248  -11.2143
            7   C1z C    15.2327  -11.8692
            8   C2y C    16.3540  -11.2372
            9   C2y C    16.3207   -9.9501
            10  C1z C    15.2592   -9.2952
            11  O2x O    10.7705  -10.5622
            12  X   Cl   17.4463   -9.3156
            13  X   Cl   17.4665  -11.8949
            14  C1z C    14.3342   -8.3691
            15  X   Cl   13.6943   -7.2462
            16  X   Cl   14.6671   -7.1159
            17  C1x C    13.4661  -10.5034
            18  X   Cl   15.2219  -13.1599
            19  X   Cl   15.2479   -7.9971
BOND        23
            1     8   9 2
            2     9  10 1
            3    10   5 1
            4     1  11 1
            5     2  11 1
            6     1   2 1
            7     9  12 1
            8     2   3 1
            9     8  13 1
            10    3   6 1
            11   10  14 1
            12    7  14 1
            13    5   4 1
            14   14  15 1
            15    4   1 1
            16   14  16 1
            17    5   6 1
            18    3  17 1 #Up
            19    4  17 1 #Up
            20    6   7 1
            21    7  18 1 #Up
            22    7   8 1
            23   10  19 1 #Up


entry: C13719
name: --- - Nocodazole
formula: C14H11N3O3S
kcf:
ATOM        21
            1   C8x C    19.4600  -17.7800
            2   C8y C    20.6500  -16.9400
            3   S2x S    20.2300  -15.6100
            4   C8x C    18.8300  -15.6100
            5   C8x C    18.3400  -16.8700
            6   C8y C    27.6500  -16.5200
            7   N4x N    26.8100  -15.3300
            8   N5x N    26.8100  -17.5700
            9   C8y C    25.4800  -17.1500
            10  C8y C    25.4800  -15.7500
            11  C8x C    24.2900  -14.9800
            12  C8x C    23.0300  -15.6800
            13  C8y C    23.0300  -17.0100
            14  C8x C    24.2200  -17.7800
            15  C5a C    21.8400  -17.7100
            16  O5a O    21.8400  -19.1100
            17  N1b N    29.0500  -16.5200
            18  C7a C    29.7860  -15.3291
            19  O7a O    31.2194  -15.3021
            20  C1a C    31.8848  -14.0979
            21  O7a O    29.1020  -14.1282
BOND        23
            1     2   3 1
            2     1   2 2
            3     9  10 2
            4    10  11 1
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14   9 1
            9     6   7 1
            10   13  15 1
            11   15   2 1
            12    7  10 1
            13   15  16 2
            14    9   8 1
            15    6  17 1
            16    8   6 2
            17    3   4 1
            18    4   5 2
            19    5   1 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   18  21 2


entry: C13720
name: --- - alpha-EMTBL - alpha-Ethyl-alpha-methyl-thiobutyrolactone
formula: C7H12OS
kcf:
ATOM        9
            1   C1x C    13.8306  -11.9179
            2   C1z C    14.2662  -10.5876
            3   C5x C    13.1309   -9.7620
            4   S2x S    11.9956  -10.5876
            5   C1x C    12.4311  -11.9179
            6   C1b C    14.9545   -9.3662
            7   C1a C    16.3540   -9.3981
            8   O5x O    13.1309   -8.3625
            9   C1a C    15.2513  -11.5715
BOND        9
            1     4   5 1
            2     5   1 1
            3     2   6 1
            4     1   2 1
            5     6   7 1
            6     2   3 1
            7     3   8 2
            8     3   4 1
            9     2   9 1


entry: C13721
name: --- - Cyanotriphenylborate
formula: C19H15BN. Na
kcf:
ATOM        22
            1   C8y C    12.7190   -8.7295
            2   C8x C    13.9294   -8.0216
            3   C8x C    13.9216   -6.6195
            4   C8x C    12.7034   -5.9250
            5   C8x C    11.4929   -6.6329
            6   C8x C    11.5007   -8.0352
            7   C8y C    12.7190  -11.5327
            8   C8x C    11.5016  -12.2263
            9   C8x C    11.4936  -13.6277
            10  C8x C    12.7030  -14.3352
            11  C8x C    13.9206  -13.6415
            12  C8x C    13.9286  -12.2403
            13  C8y C    14.1277  -10.1311
            14  C8x C    14.8214  -11.3415
            15  C8x C    16.2165  -11.3460
            16  C8x C    16.9179  -10.1399
            17  C8x C    16.2243   -8.9295
            18  C8x C    14.8292   -8.9251
            19  N3a N     9.9230  -10.1311
            20  C3b C    11.3245  -10.1311
            21  Z   B    12.7261  -10.1311 #-
            22  Z   Na   18.3537  -10.1311 #+
BOND        23
            1     9  10 2
            2    10  11 1
            3    11  12 2
            4    12   7 1
            5     5   6 2
            6     6   1 1
            7     1   2 2
            8     2   3 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  17 1
            13   17  18 2
            14   18  13 1
            15    3   4 2
            16    4   5 1
            17   19  20 3
            18    7   8 2
            19   20  21 1
            20   21   7 1
            21   21  13 1
            22   21   1 1
            23    8   9 1


entry: C13722
name: --- - Adenophostin B
formula: C18H28N5O19P3
kcf:
ATOM        45
            1   C1y C    12.1183  -11.0312
            2   O2x O    10.7534  -11.3002
            3   C1y C    10.3077  -12.6255
            4   C1y C    11.2325  -13.6744
            5   C1y C    12.6032  -13.3980
            6   C1y C    13.0492  -12.0726
            7   C1b C     8.9369  -12.9020
            8   O2b O    13.5280  -14.4469
            9   O2b O    10.7865  -14.9998
            10  O7a O     8.0120  -11.8531
            11  P1b P     9.4157  -15.2762
            12  O3b O     8.0571  -15.6316
            13  P1b P    14.8988  -14.1703
            14  O3b O    16.2451  -13.8025
            15  O1a O    14.4188  -11.7915
            16  N4y N    16.1605   -6.8689
            17  C8y C    17.2220   -7.6079
            18  C1y C    14.8701   -7.2857
            19  C8x C    16.6414   -5.4671
            20  C8y C    18.4594   -6.6989
            21  N5x N    17.3626   -9.0333
            22  O2x O    13.7266   -6.4292
            23  C1y C    14.4363   -8.5406
            24  N5x N    18.0961   -5.4731
            25  C8y C    19.7206   -7.2504
            26  C8x C    18.6884   -9.6255
            27  C1y C    12.6119   -7.2268
            28  C1y C    13.0463   -8.5406
            29  O2b O    15.2454   -9.6841
            30  N5x N    19.8848   -8.7399
            31  N1a N    20.8349   -6.4232
            32  C1b C    11.2866   -6.7987
            33  O2a O    12.6002   -9.8659
            34  O1c O     9.0432  -13.9214
            35  O1c O     9.7671  -16.6300
            36  O1c O    14.5304  -12.8084
            37  O1c O    15.2542  -15.5248
            38  C7a C     8.4579  -10.5277
            39  O7a O     7.5333   -9.4789
            40  C1a C     9.8286  -10.2514
            41  O1a O    10.8942   -5.4227
            42  P1b P    16.7067  -10.9667
            43  O1c O    17.5933  -10.0800
            44  O1c O    15.7267  -11.9467
            45  O3b O    17.6867  -11.9467
BOND        48
            1     6   1 1
            2    11  12 2
            3     8  13 1
            4    13  14 2
            5     1   2 1
            6     6  15 1 #Down
            7     3   7 1 #Up
            8     2   3 1
            9    16  17 1
            10   18  16 1 #Up
            11   16  19 1
            12   17  20 2
            13   17  21 1
            14   18  22 1
            15   18  23 1
            16   19  24 2
            17   20  25 1
            18   21  26 2
            19   22  27 1
            20   23  28 1
            21   23  29 1 #Down
            22   25  30 2
            23   25  31 1
            24   27  32 1 #Up
            25   28  33 1 #Down
            26   20  24 1
            27   26  30 1
            28   27  28 1
            29    1  33 1 #Down
            30    5   8 1 #Up
            31   11  34 1
            32    3   4 1
            33   11  35 1
            34    4   9 1 #Down
            35   13  36 1
            36    4   5 1
            37   13  37 1
            38    7  10 1
            39   10  38 1
            40    5   6 1
            41   38  39 2
            42    9  11 1
            43   38  40 1
            44   32  41 1
            45   29  42 1
            46   42  43 1
            47   42  44 1
            48   42  45 2


entry: C13723
name: --- - Dextran sulfate
formula: (C12H20O29S6)n
kcf:
ATOM        49
            1   C1b C    21.9879  -14.5574
            2   C1y C    23.1162  -13.9047
            3   O2x O    24.2555  -14.5574
            4   C1y C    23.1162  -12.5939
            5   C1y C    25.3891  -13.9047
            6   C1y C    24.2555  -11.9414
            7   O2a O    21.9900  -11.9383
            8   C1y C    25.3891  -12.5939
            9   O1a O    26.5118  -14.5574
            10  O2a O    24.2555  -10.6307
            11  O2a O    26.5174  -11.9414
            12  Z   *    29.9619  -16.1585
            13  C1y C    19.7091  -15.8623
            14  O2x O    18.5754  -15.2098
            15  O2a O    20.8428  -15.2098
            16  C1y C    19.7091  -17.1732
            17  C1y C    17.4361  -15.8623
            18  C1y C    18.5754  -17.8258
            19  C1y C    17.4361  -17.1732
            20  C1b C    16.3078  -15.2098
            21  O2a O    18.5754  -19.1421
            22  O2a O    16.3031  -17.8255
            23  O1a O    15.1742  -15.8623
            24  Z   *    12.2693  -17.6178
            25  S4a S    24.2478   -9.3123
            26  S4a S    27.6120  -11.2378
            27  S4a S    20.9174  -11.1977
            28  S4a S    18.5675  -20.4473
            29  S4a S    15.1534  -18.4397
            30  O2a O    20.8440  -17.8293
            31  S4a S    21.9470  -18.5265
            32  O1d O    18.5604  -21.7491
            33  O1d O    23.0431  -19.2387
            34  O1d O    14.0048  -19.0404
            35  O1d O    24.2871   -7.9887
            36  O1d O    28.7094  -10.5201
            37  O1d O    19.8322  -10.4618
            38  O3c O    22.6398  -17.4317
            39  O3c O    21.2378  -19.6258
            40  O3c O    19.8695  -20.4473
            41  O3c O    17.2657  -20.4399
            42  O3c O    14.5446  -17.2854
            43  O3c O    15.7695  -19.5829
            44  O3c O    28.3148  -12.3342
            45  O3c O    26.9053  -10.1277
            46  O3c O    25.5713   -9.3123
            47  O3c O    22.9242   -9.3050
            48  O3c O    21.6573  -10.1210
            49  O3c O    20.1710  -12.2768
BOND        50
            1    18  19 1
            2     9  12 1
            3    10  25 1
            4    11  26 1
            5     2   1 1 #Down
            6     7  27 1
            7     2   3 1
            8    21  28 1
            9     2   4 1
            10   22  29 1
            11    3   5 1
            12   16  30 1 #Down
            13    4   6 1
            14   30  31 1
            15    4   7 1 #Up
            16   28  32 1
            17    5   8 1
            18   31  33 1
            19    5   9 1 #Up
            20   29  34 1
            21    6  10 1 #Down
            22   25  35 1
            23    8  11 1 #Up
            24   26  36 1
            25    6   8 1
            26   27  37 1
            27   13  14 1
            28   31  38 2
            29   13  15 1 #Down
            30   31  39 2
            31   13  16 1
            32   28  40 2
            33   14  17 1
            34   28  41 2
            35   15   1 1
            36   29  42 2
            37   16  18 1
            38   29  43 2
            39   17  19 1
            40   26  44 2
            41   17  20 1 #Up
            42   26  45 2
            43   18  21 1 #Up
            44   25  46 2
            45   19  22 1 #Down
            46   25  47 2
            47   20  23 1
            48   27  48 2
            49   27  49 2
            50   23  24 1


entry: C13724
name: --- - Polyvinyl sulfate
formula: (C2H4O4S)n
kcf:
ATOM        9
            1   Z   *    14.7709  -10.7557
            2   C1a C    16.2767  -10.1018
            3   C1b C    17.4061  -10.7557
            4   Z   *    18.9912  -10.1018
            5   O2a O    17.3995  -12.0634
            6   S4a S    17.3930  -13.3711
            7   O3c O    18.7007  -13.3711
            8   O3c O    16.0852  -13.3711
            9   O1d O    17.3863  -14.6788
BOND        8
            1     3   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     6   7 2
            6     6   8 2
            7     6   9 1
            8     3   4 1


entry: C13725
name: --- - Patent blue
formula: C27H31N2O6S2. Na
kcf:
ATOM        38
            1   C8y C    13.1221  -11.4532
            2   C8x C    12.4153  -10.2372
            3   C8x C    11.0089  -10.2415
            4   C8y C    10.3094  -11.4616
            5   C8x C    11.0162  -12.6776
            6   C8x C    12.4226  -12.6733
            7   C2c C    14.5218  -11.4489
            8   C2y C    14.5077  -10.0464
            9   C8y C    15.9145  -11.4460
            10  C8y C    16.6131  -12.6508
            11  C8x C    18.0058  -12.6479
            12  C8y C    18.6996  -11.4404
            13  C8x C    18.0009  -10.2359
            14  C8x C    16.6082  -10.2386
            15  C2x C    15.7153   -9.3330
            16  C2x C    15.7477   -7.9304
            17  C2y C    14.5260   -7.2414
            18  C2x C    13.3186   -7.9549
            19  C2x C    13.2860   -9.3574
            20  N2b N    14.5120   -5.8418 #+
            21  S4a S    20.0992  -11.4376
            22  S4a S    15.9159  -13.8643
            23  N1c N     8.9097  -11.4659
            24  C1b C     8.2062  -10.2559
            25  C1b C     8.2135  -12.6801
            26  C1a C     6.8138  -12.6844
            27  C1a C     6.8065  -10.2601
            28  C1b C    15.7170   -5.1299
            29  C1b C    13.2928   -5.1543
            30  C1a C    15.7496   -3.7302
            31  C1a C    13.2787   -3.7547
            32  O3c O    20.0923  -10.0323
            33  O0  O    21.4989  -11.4320 #-
            34  O3c O    20.0923  -12.8316
            35  O3c O    14.6986  -13.1638
            36  O3c O    17.1233  -14.5635
            37  O0  O    15.2075  -15.0724 #-
            38  Z   Na   13.3342  -16.5428 #+
BOND        39
            1    16  17 1
            2    17  18 1
            3    18  19 2
            4    19   8 1
            5     7   9 1
            6    17  20 2
            7     2   3 1
            8    12  21 1
            9     3   4 2
            10   10  22 1
            11    4   5 1
            12    4  23 1
            13    5   6 2
            14   23  24 1
            15    6   1 1
            16   23  25 1
            17    9  10 2
            18   25  26 1
            19   10  11 1
            20   24  27 1
            21   11  12 2
            22   20  28 1
            23   12  13 1
            24   20  29 1
            25   13  14 2
            26   28  30 1
            27   14   9 1
            28   29  31 1
            29   21  32 2
            30    1   7 1
            31   21  33 1
            32   21  34 2
            33    7   8 2
            34   22  35 2
            35    1   2 2
            36   22  36 2
            37    8  15 1
            38   22  37 1
            39   15  16 2


entry: C13726
name: --- - Pentosan sulfate
formula: (C5H8O10S2)n
kcf:
ATOM        19
            1   O2x O    25.5165  -16.7582
            2   C1x C    24.1620  -16.7582
            3   C1y C    23.4847  -17.9313
            4   C1y C    24.1620  -19.1043
            5   C1y C    25.5165  -19.1043
            6   C1x C    26.1939  -17.9313
            7   O2a O    26.1939  -20.2775
            8   O1a O    22.1301  -17.9313
            9   O2a O    23.4847  -20.2775
            10  S4a S    27.5415  -20.3213
            11  O3c O    27.5346  -18.9667
            12  O3c O    28.8960  -20.3213
            13  O1d O    27.5346  -21.6759
            14  S4a S    22.1301  -20.3213
            15  O3c O    22.1232  -18.9667
            16  O3c O    20.7756  -20.3213
            17  O1d O    22.1232  -21.6759
            18  Z   *    18.1709  -17.9280
            19  Z   *    31.2025  -17.9313
BOND        19
            1     3   4 1
            2     7  10 1
            3     4   5 1
            4    10  11 2
            5     5   6 1
            6    10  12 2
            7     6   1 1
            8    10  13 1
            9     9  14 1
            10    5   7 1 #Down
            11   14  15 2
            12    1   2 1
            13   14  16 2
            14    3   8 1 #Down
            15   14  17 1
            16    2   3 1
            17    8  18 1
            18    4   9 1 #Up
            19    6  19 1


entry: C13727
name: --- - Adenophostin A
formula: C16H26N5O18P3
kcf:
ATOM        42
            1   C1y C    12.3735  -10.6710
            2   O2x O    11.0117  -10.9394
            3   C1y C    10.5668  -12.2618
            4   C1y C    11.4896  -13.3084
            5   C1y C    12.8573  -13.0326
            6   C1y C    13.3023  -11.7101
            7   C1b C     9.1990  -12.5379
            8   O2b O    13.7802  -14.0792
            9   O2b O    11.0447  -14.6309
            10  O1a O     8.2762  -11.4913
            11  P1b P     9.6769  -14.9067
            12  O3b O     8.3211  -15.2615
            13  P1b P    15.1479  -13.8033
            14  O3b O    16.4913  -13.4363
            15  O1a O    14.6691  -11.4296
            16  N4y N    16.3137   -6.4246
            17  C8y C    17.3730   -7.1622
            18  C1y C    15.0263   -6.8404
            19  C8x C    16.7937   -5.0261
            20  C8y C    18.6076   -6.2550
            21  N5x N    17.5133   -8.5843
            22  O2x O    13.8852   -5.9858
            23  C1y C    14.5933   -8.0926
            24  N5x N    18.2451   -5.0319
            25  C8y C    19.8662   -6.8052
            26  C8x C    18.8362   -9.1752
            27  C1y C    12.7730   -6.7817
            28  C1y C    13.2063   -8.0926
            29  O2b O    15.4007   -9.2339
            30  N5x N    20.0300   -8.2917
            31  N1a N    20.9780   -5.9801
            32  C1b C    11.4505   -6.3547
            33  O2a O    12.7612   -9.4151
            34  O1c O     9.3051  -13.5550
            35  O1c O    10.0273  -16.2577
            36  O1c O    14.7804  -12.4443
            37  O1c O    15.5026  -15.1548
            38  O1a O    10.9195   -5.1331
            39  P1b P    16.8926  -10.6862
            40  O1c O    17.7326   -9.8462
            41  O1c O    15.9127  -11.6662
            42  O3b O    17.8726  -11.6662
BOND        45
            1     7  10 1
            2     5   6 1
            3     9  11 1
            4     6   1 1
            5    11  12 2
            6     8  13 1
            7    13  14 2
            8     1   2 1
            9     6  15 1 #Down
            10    3   7 1 #Up
            11    2   3 1
            12   16  17 1
            13   18  16 1 #Up
            14   16  19 1
            15   17  20 2
            16   17  21 1
            17   18  22 1
            18   18  23 1
            19   19  24 2
            20   20  25 1
            21   21  26 2
            22   22  27 1
            23   23  28 1
            24   23  29 1 #Down
            25   25  30 2
            26   25  31 1
            27   27  32 1 #Up
            28   28  33 1 #Down
            29   20  24 1
            30   26  30 1
            31   27  28 1
            32    1  33 1 #Down
            33    5   8 1 #Up
            34   11  34 1
            35    3   4 1
            36   11  35 1
            37    4   9 1 #Down
            38   13  36 1
            39    4   5 1
            40   13  37 1
            41   32  38 1
            42   29  39 1
            43   39  40 1
            44   39  41 1
            45   39  42 2


entry: C13728
name: --- - 4-Aminopyridine - 4-AP
formula: C5H6N2
kcf:
ATOM        7
            1   C8x C    21.6066  -17.8080
            2   C8x C    21.6066  -19.2084
            3   N5x N    22.8222  -19.9086
            4   C8x C    24.0307  -19.2084
            5   C8x C    24.0307  -17.8080
            6   C8y C    22.8222  -17.1079
            7   N1a N    22.8241  -15.7076
BOND        7
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     6   7 1


entry: C13729
name: --- - Pinacidil
formula: C13H19N5. H2O
kcf:
ATOM        19
            1   C8y C    20.7002  -18.7440
            2   N2b N    21.9108  -18.0431
            3   C2c C    23.1215  -18.7440
            4   N1b N    24.3321  -18.0431
            5   C1c C    25.5427  -18.7440
            6   C1d C    26.7532  -18.0431
            7   C8x C    19.4879  -18.0460
            8   C8x C    18.2772  -18.7469
            9   N5x N    18.2789  -20.1458
            10  C8x C    19.4913  -20.8438
            11  C8x C    20.7019  -20.1429
            12  N1b N    23.1215  -20.1458
            13  C1a C    25.5427  -20.1458
            14  C1a C    26.0453  -16.8253
            15  C1a C    27.4470  -19.2537
            16  C1a C    27.9729  -17.3522
            17  C3b C    21.9037  -20.8395
            18  N3a N    20.6861  -21.5335
            19  O0  O    32.1460  -19.4520
BOND        18
            1     7   8 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11   1 1
            6     3  12 1
            7     5   6 1
            8     5  13 1
            9     2   3 2
            10    6  14 1
            11    6  15 1
            12    3   4 1
            13    6  16 1
            14    1   2 1
            15   12  17 1
            16    4   5 1
            17   17  18 3
            18    1   7 2


entry: C13730
name: --- - LY382884
formula: C18H23NO4
kcf:
ATOM        23
            1   C8y C    11.7175   -9.4201
            2   C8x C    10.5020   -8.7204
            3   C8x C     9.2882   -9.4233
            4   C8y C     9.2901  -10.8259
            5   C8x C    10.5057  -11.5256
            6   C8x C    11.7194  -10.8227
            7   C1y C    14.1417   -9.4342
            8   C1x C    14.1417  -10.8335
            9   C1x C    15.3565  -11.5332
            10  C1x C    15.3565   -8.7345
            11  C1y C    16.5642   -9.4342
            12  C1y C    16.5583  -10.8335
            13  C1x C    17.7671  -11.5384
            14  N1x N    18.9819  -10.8439
            15  C1y C    18.9879   -9.4445
            16  C1x C    17.7790   -8.7397
            17  C1b C    12.9260  -10.1269
            18  C6a C    20.2027   -8.7501
            19  O6a O    21.4116   -9.4548
            20  O6a O    20.2088   -7.3507
            21  C6a C     8.0792  -11.5273
            22  O6a O     6.8664  -10.8291
            23  O6a O     8.0810  -12.9266
BOND        25
            1     2   3 1
            2    11  12 1
            3    12  13 1
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16  11 1
            8     3   4 2
            9     7   8 1
            10    8   9 1
            11    9  12 1
            12    7  17 1
            13   11  10 1
            14   15  18 1
            15   10   7 1
            16   18  19 1
            17    4   5 1
            18   18  20 2
            19   17   1 1
            20    5   6 2
            21    4  21 1
            22    6   1 1
            23   21  22 1
            24   21  23 2
            25    1   2 2


entry: C13731
name: --- - NS-102
formula: C12H11N3O4
kcf:
ATOM        19
            1   C1x C    11.1672   -7.3104
            2   C1x C    11.1672   -8.7105
            3   C1x C    13.5909   -7.3104
            4   C1x C    12.3826   -6.6104
            5   C8y C    13.5909   -8.7105
            6   C8y C    12.3792   -9.4046
            7   C8y C    12.3745  -10.8011
            8   C8x C    13.5814  -11.5034
            9   C8y C    14.7979   -9.4129
            10  C8y C    14.7892  -10.8188
            11  C2y C    16.1238  -11.2616
            12  C5x C    16.9569  -10.1291
            13  N1x N    16.1377   -8.9866
            14  N2b N    16.5483  -12.5956
            15  O5x O    18.3570  -10.1376
            16  N2b N    11.1595  -11.4969
            17  O1b O    15.6052  -13.6303
            18  O3a O    11.1548  -12.8970
            19  O3a O     9.9495  -10.7928
BOND        21
            1     3   4 1
            2     4   1 1
            3     1   2 1
            4     2   6 1
            5     9  10 2
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9    13   9 1
            10    5   3 1
            11   11  14 2
            12    5   6 2
            13   12  15 2
            14    6   7 1
            15    7  16 1
            16    7   8 2
            17   14  17 1
            18    8  10 1
            19   16  18 2
            20    9   5 1
            21   16  19 2


entry: C13732
name: --- - Domoic acid
formula: C15H21NO6
kcf:
ATOM        22
            1   C1y C    13.0501  -10.8510
            2   C1x C    13.4860   -9.5198
            3   N1x N    12.3499   -8.6937
            4   C1y C    11.2139   -9.5198
            5   C1y C    11.6497  -10.8510
            6   C1b C    10.8278  -11.9847
            7   C2c C    13.8720  -11.9848
            8   C6a C     9.8816   -9.0890
            9   O6a O     9.5885   -7.7195
            10  O6a O     8.7007   -9.7446
            11  C6a C     9.4350  -11.8399
            12  O6a O     8.6131  -12.9738
            13  O6a O     8.5810  -10.7026
            14  C1a C    13.3008  -13.2635
            15  C2b C    15.2649  -11.8400
            16  C2b C    15.6246  -10.4760
            17  C2b C    16.9759  -10.1083
            18  C1c C    17.3330   -8.7543
            19  C6a C    18.6844   -8.3864
            20  O6a O    19.0415   -7.0324
            21  O6a O    19.6784   -9.3728
            22  C1a C    16.3390   -7.7679
BOND        22
            1     6  11 1
            2    11  12 1
            3     5   6 1 #Down
            4    11  13 2
            5     1   2 1
            6     7  14 1
            7     1   7 1 #Down
            8     7  15 2
            9     2   3 1
            10   15  16 1
            11    4   8 1 #Up
            12   16  17 2
            13    3   4 1
            14   17  18 1
            15    8   9 1
            16   18  19 1
            17    4   5 1
            18   19  20 2
            19    8  10 2
            20   19  21 1
            21    5   1 1
            22   18  22 1 #Up


entry: C13733
name: --- - (S)-ATPA
formula: C10H16N2O4
kcf:
ATOM        16
            1   C8y C    15.4399   -9.3653
            2   C8y C    16.5746   -8.5331
            3   C8y C    15.8763  -10.6924
            4   C1b C    14.2290   -8.6556
            5   N5x N    17.7152   -9.3653
            6   O1a O    16.5631   -7.1364
            7   O2x O    17.2732  -10.6924
            8   C1c C    13.0187   -9.3595
            9   C6a C    11.8080   -8.6612
            10  N1a N    13.0127  -10.7565
            11  O6a O    10.5975   -9.3653
            12  O6a O    11.8022   -7.2644
            13  C1d C    15.0571  -11.8242
            14  C1a C    13.6676  -11.6805
            15  C1a C    15.6277  -13.0994
            16  C1a C    14.0559  -12.8097
BOND        16
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     8   9 1
            6     8  10 1 #Down
            7     9  11 1
            8     9  12 2
            9     5   7 1
            10    3  13 1
            11    1   2 1
            12   13  14 1
            13    1   3 2
            14   13  15 1
            15    1   4 1
            16   13  16 1


entry: C13734
name: --- - 2-Amino-5-phosphopentanoic acid
formula: C5H12NO5P
kcf:
ATOM        12
            1   O6a O     9.9162   -9.8000
            2   C6a C    11.1279  -10.4944
            3   C1c C    12.3396   -9.7929
            4   C1b C    13.5514  -10.4874
            5   C1b C    14.7631   -9.7859
            6   C1b C    15.9749  -10.4803
            7   P1b P    17.1866   -9.7787
            8   O1c O    18.3984  -10.4731
            9   O6a O    11.0843  -11.8975
            10  N1a N    12.3366   -8.3898
            11  O3b O    17.1836   -8.3757
            12  O1c O    18.3984   -9.0701
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     2   9 2
            6     4   5 1
            7     3  10 1
            8     2   3 1
            9     7  11 2
            10    5   6 1
            11    7  12 1


entry: C13735
name: --- - Selfotel
formula: C7H14NO5P
kcf:
ATOM        14
            1   C1x C    24.2169  -17.4854
            2   C1y C    24.2169  -18.8853
            3   C1x C    25.4320  -19.5852
            4   C1x C    26.6401  -18.8853
            5   N1x N    26.6401  -17.4854
            6   C1y C    25.4320  -16.7856
            7   C6a C    25.3873  -15.3857
            8   C1b C    23.0050  -19.5857
            9   P1b P    21.7924  -18.8865
            10  O6a O    24.1758  -14.6843
            11  O6a O    26.6004  -14.6873
            12  O1c O    21.7917  -17.4866
            13  O3b O    20.5804  -19.5871
            14  O1c O    20.5760  -18.1853
BOND        14
            1     6   7 1 #Up
            2     1   2 1
            3     2   8 1 #Up
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     7  10 1
            8     4   5 1
            9     7  11 2
            10    5   6 1
            11    9  12 1
            12    6   1 1
            13    9  13 2
            14    9  14 1


entry: C13736
name: --- - Memantine
formula: C12H21N
kcf:
ATOM        13
            1   C1x C    24.5248  -18.7456
            2   C1z C    24.5248  -20.1058
            3   C1x C    25.7055  -20.7858
            4   C1z C    26.8792  -20.1058
            5   C1x C    26.8792  -18.7456
            6   C1z C    25.7055  -18.0656
            7   C1x C    23.5563  -21.0675
            8   C1y C    24.9163  -21.0675
            9   C1x C    26.2284  -21.4178
            10  C1a C    28.1860  -20.4561
            11  C1a C    23.2060  -20.4561
            12  N1a N    25.7073  -16.7056
            13  C1x C    24.9096  -19.4326
BOND        15
            1     2   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     9   4 1
            7     3   4 1
            8     4  10 1
            9     4   5 1
            10    2  11 1
            11    5   6 1
            12    6  12 1
            13    6   1 1
            14    8  13 1
            15    6  13 1


entry: C13737
name: --- - Dizocilpine - MK801
formula: C16H15N
kcf:
ATOM        17
            1   C1y C    21.0751  -14.8536
            2   C1x C    22.4492  -14.8467
            3   C1z C    21.7919  -17.8729
            4   C8y C    20.5400  -17.2874
            5   C8y C    20.2242  -15.9459
            6   C8x C    18.9046  -15.5487
            7   C8x C    17.9008  -16.4929
            8   C8x C    18.2167  -17.8343
            9   C8x C    19.5361  -18.2315
            10  C8y C    23.3200  -15.9178
            11  C8y C    23.0310  -17.2685
            12  C8x C    24.0561  -18.1940
            13  C8x C    25.3702  -17.7692
            14  C8x C    25.6592  -16.4185
            15  C8x C    24.6341  -15.4930
            16  N1x N    21.7790  -16.4904
            17  C1a C    21.7592  -19.2532
BOND        20
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9   4 1
            5     1   2 1
            6     2  10 1
            7     1   5 1
            8    11   3 1
            9     4   3 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    4   5 2
            17    3  16 1 #Down
            18    1  16 1 #Down
            19    5   6 1
            20    3  17 1


entry: C13738
name: --- - Tet-glycine - 5-Tetrazolyl-glycine
formula: C3H5N5O2
kcf:
ATOM        10
            1   C1c C    13.6322  -10.3862
            2   C6a C    12.4012   -9.7357
            3   N1a N    13.6203  -11.9103
            4   O6a O    11.2054  -10.4509
            5   O6a O    12.4247   -8.3521
            6   C8y C    14.9021   -9.7760
            7   N5x N    16.0332  -10.5655
            8   N5x N    17.1340   -9.7337
            9   N5x N    16.6828   -8.4302
            10  N4x N    15.3036   -8.4561
BOND        10
            1     2   5 2
            2     1   6 1
            3     1   2 1
            4     1   3 1
            5     2   4 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   6 1


entry: C13739
name: --- - (R)-AMAA - (R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid
formula: C6H8N2O4
kcf:
ATOM        12
            1   C1c C    13.5963  -10.8826
            2   C6a C    12.3622  -10.2303
            3   N1a N    13.5843  -12.4103
            4   O6a O    11.1635  -10.9472
            5   O6a O    12.3858   -8.8435
            6   C8y C    14.8693  -10.2707
            7   C8y C    16.0032  -11.0623
            8   O2x O    17.1067  -10.2285
            9   N5x N    16.6543   -8.9216
            10  C8y C    15.2718   -8.9477
            11  C1a C    16.0294  -12.4449
            12  O1a O    14.4379   -7.8445
BOND        12
            1     1   6 1
            2     1   2 1
            3     1   3 1 #Up
            4     2   4 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9  10 2
            9    10   6 1
            10    2   5 2
            11    7  11 1
            12   10  12 1


entry: C13740
name: --- - alpha,beta-Methylene ATP
formula: C11H18N5O12P3
kcf:
ATOM        31
            1   P1b P     8.8642  -10.2389
            2   O2c O     7.4681  -10.2389
            3   O1c O     8.8584  -11.6351
            4   O3b O     8.8584   -8.8370
            5   P1b P     6.0663  -10.2331
            6   O1c O     6.0605  -11.6292
            7   O1c O     4.6704  -10.2216
            8   O3b O     6.0605   -8.8313
            9   N4y N    18.9616   -9.3403
            10  C8y C    20.0189  -10.0763
            11  C1y C    17.6766   -9.7552
            12  C8x C    19.4407   -7.9443
            13  C8y C    21.2513   -9.1708
            14  N5x N    20.1590  -11.4958
            15  O2x O    16.5377   -8.9024
            16  C1y C    17.2445  -11.0052
            17  N5x N    20.8894   -7.9500
            18  C8y C    22.5074   -9.7200
            19  C8x C    21.4793  -12.0857
            20  C1y C    15.4276   -9.6966
            21  C1y C    15.8601  -11.0052
            22  O1a O    18.0504  -12.1442
            23  N5x N    22.6710  -11.2037
            24  N1a N    23.6172   -8.8964
            25  C1b C    14.1076   -9.2704
            26  O1a O    15.4158  -12.3252
            27  O2b O    13.0738  -10.2049
            28  P1b P    11.6719  -10.2049
            29  O1c O    11.6662  -11.6009
            30  O3b O    11.6662   -8.8086
            31  C1b C    10.2699  -10.2054
BOND        33
            1     5   8 2
            2     1   2 1
            3     1   3 1
            4     1   4 2
            5     2   5 1
            6     5   6 1
            7     9  10 1
            8    11   9 1 #Up
            9     9  12 1
            10   10  13 2
            11   10  14 1
            12   11  15 1
            13   11  16 1
            14   12  17 2
            15   13  18 1
            16   14  19 2
            17   15  20 1
            18   16  21 1
            19   16  22 1 #Down
            20   18  23 2
            21   18  24 1
            22   20  25 1 #Up
            23   21  26 1 #Down
            24   25  27 1
            25   27  28 1
            26   28  29 1
            27   28  30 2
            28   13  17 1
            29   19  23 1
            30   20  21 1
            31    5   7 1
            32   28  31 1
            33   31   1 1


entry: C13741
name: --- - beta,gamma-Methylene ATP - AMP-PCP
formula: C11H18N5O12P3
kcf:
ATOM        31
            1   N4y N    18.9492   -9.3372
            2   C8y C    20.0065  -10.0732
            3   C1y C    17.6642   -9.7521
            4   C8x C    19.4282   -7.9411
            5   C8y C    21.2388   -9.1677
            6   N5x N    20.1465  -11.4927
            7   O2x O    16.5252   -8.8993
            8   C1y C    17.2320  -11.0021
            9   N5x N    20.8770   -7.9469
            10  C8y C    22.4950   -9.7169
            11  C8x C    21.4669  -12.0826
            12  C1y C    15.4151   -9.6935
            13  C1y C    15.8477  -11.0021
            14  O1a O    18.0379  -12.1410
            15  N5x N    22.6585  -11.2006
            16  N1a N    23.6047   -8.8933
            17  C1b C    14.0951   -9.2672
            18  O1a O    15.4034  -12.3221
            19  O2b O    13.0613  -10.2017
            20  P1b P    11.6595  -10.2017
            21  O1c O    11.6537  -11.5978
            22  O3b O    11.6537   -8.8055
            23  O2c O    10.2575  -10.2023
            24  P1b P     8.8517  -10.2358
            25  C1b C     7.4557  -10.2358
            26  O1c O     8.8460  -11.6320
            27  O3b O     8.8460   -8.8339
            28  P1b P     6.0538  -10.2300
            29  O1c O     6.0481  -11.6260
            30  O1c O     4.6579  -10.2185
            31  O3b O     6.0481   -8.8282
BOND        33
            1     5  10 1
            2     6  11 2
            3     7  12 1
            4     8  13 1
            5     8  14 1 #Down
            6    10  15 2
            7    10  16 1
            8    12  17 1 #Up
            9    13  18 1 #Down
            10   17  19 1
            11   19  20 1
            12   20  21 1
            13   20  22 2
            14    5   9 1
            15   11  15 1
            16   12  13 1
            17   20  23 1
            18    1   2 1
            19    3   1 1 #Up
            20    1   4 1
            21    2   5 2
            22    2   6 1
            23    3   7 1
            24    3   8 1
            25    4   9 2
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 1
            30   28  29 1
            31   28  30 1
            32   28  31 2
            33   23  24 1


entry: C13742
name: --- - Adenosine 5-O-(3-thiotriphophate) - ATP-gamma-S
formula: C10H16N5O12P3S
kcf:
ATOM        31
            1   N4y N    18.9547   -9.3514
            2   C8y C    20.0118  -10.0874
            3   C1y C    17.6695   -9.7665
            4   C8x C    19.4336   -7.9553
            5   C8y C    21.2442   -9.1821
            6   N5x N    20.1519  -11.5071
            7   O2x O    16.5305   -8.9134
            8   C1y C    17.2373  -11.0163
            9   N5x N    20.8823   -7.9613
            10  C8y C    22.5003   -9.7313
            11  C8x C    21.4724  -12.0968
            12  C1y C    15.4206   -9.7079
            13  C1y C    15.8530  -11.0163
            14  O1a O    18.0433  -12.1553
            15  N5x N    22.6639  -11.2148
            16  N1a N    23.6101   -8.9075
            17  C1b C    14.1006   -9.2814
            18  O1a O    15.4089  -12.3363
            19  O2b O    13.0666  -10.2161
            20  P1b P    11.6647  -10.2161
            21  O1c O    11.6590  -11.6120
            22  O3b O    11.6590   -8.8199
            23  O2c O    10.2629  -10.2165
            24  P1b P     8.8569  -10.2035
            25  O2c O     7.4609  -10.2035
            26  O1c O     8.8512  -11.5996
            27  O3b O     8.8512   -8.8014
            28  P1b P     6.0590  -10.1975
            29  O1c O     6.0533  -11.5936
            30  S1a S     4.6631  -10.2326
            31  O3b O     6.0533   -8.7959
BOND        33
            1     5  10 1
            2     6  11 2
            3     7  12 1
            4     8  13 1
            5     8  14 1 #Down
            6    10  15 2
            7    10  16 1
            8    12  17 1 #Up
            9    13  18 1 #Down
            10   17  19 1
            11   19  20 1
            12   20  21 1
            13   20  22 2
            14    5   9 1
            15   11  15 1
            16   12  13 1
            17   20  23 1
            18    1   2 1
            19    3   1 1 #Up
            20    1   4 1
            21    2   5 2
            22    2   6 1
            23    3   7 1
            24    3   8 1
            25    4   9 2
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 1
            30   28  29 1
            31   28  30 1
            32   28  31 2
            33   23  24 1


entry: C13743
name: --- - Adenosine 5-O-(3-thiodiphophate) - ADP-gamma-S
formula: C10H15N5O9P2S
kcf:
ATOM        27
            1   N4y N    17.5415   -9.3523
            2   C8y C    18.5985  -10.0882
            3   C1y C    16.2565   -9.7674
            4   C8x C    18.0203   -7.9564
            5   C8y C    19.8307   -9.1831
            6   N5x N    18.7386  -11.5078
            7   O2x O    15.1176   -8.9144
            8   C1y C    15.8243  -11.0171
            9   N5x N    19.4689   -7.9624
            10  C8y C    21.0868   -9.7322
            11  C8x C    20.0590  -12.0975
            12  C1y C    14.0078   -9.7088
            13  C1y C    14.4401  -11.0171
            14  O1a O    16.6302  -12.1559
            15  N5x N    21.2503  -11.2155
            16  N1a N    22.1964   -8.9085
            17  C1b C    12.6880   -9.2824
            18  O1a O    13.9961  -12.3369
            19  O2b O    11.6540  -10.2170
            20  P1b P    10.2523  -10.2170
            21  O1c O    10.2466  -11.6127
            22  O3b O    10.2466   -8.8209
            23  O2c O     8.8507  -10.2173
            24  P1b P     7.4449  -10.2043
            25  S1a S     6.0489  -10.2043
            26  O1c O     7.4858  -11.6002
            27  O3b O     7.4858   -8.8024
BOND        29
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  10 1
            6     6  11 2
            7     7  12 1
            8     8  13 1
            9     8  14 1 #Down
            10   10  15 2
            11   10  16 1
            12   12  17 1 #Up
            13   13  18 1 #Down
            14   17  19 1
            15   19  20 1
            16   20  21 1
            17   20  22 2
            18    5   9 1
            19   11  15 1
            20   12  13 1
            21   20  23 1
            22    1   2 1
            23    3   1 1 #Up
            24    1   4 1
            25    2   5 2
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   23  24 1


entry: C13744
name: --- - 3'-O-(4-Benzoyl)benzoyl ATP - BzATP
formula: C24H24N5O15P3
kcf:
ATOM        47
            1   P1b P     8.8590   -6.4668
            2   O2c O     7.4603   -6.4668
            3   O1c O     8.8534   -7.8659
            4   O3b O     8.8534   -5.0621
            5   P1b P     6.0554   -6.5077
            6   O1c O     6.0498   -7.9066
            7   O1c O     4.6567   -6.4961
            8   O3b O     6.0498   -5.1030
            9   N4y N    18.9773   -5.6132
            10  C8y C    20.0367   -6.3507
            11  C1y C    17.6895   -6.0289
            12  C8x C    19.4573   -4.2143
            13  C8y C    21.2716   -5.4433
            14  N5x N    20.1771   -7.7731
            15  O2x O    16.5482   -5.1742
            16  C1y C    17.2566   -7.2815
            17  N5x N    20.9088   -4.2200
            18  C8y C    22.5301   -5.9937
            19  C8x C    21.5001   -8.3642
            20  C1y C    15.4360   -5.9702
            21  C1y C    15.8692   -7.2815
            22  O1a O    18.0642   -8.4227
            23  N5x N    22.6940   -7.4804
            24  N1a N    23.6423   -5.1684
            25  C1b C    14.1133   -5.5431
            26  O7a O    15.4242   -8.6041
            27  O2b O    13.0774   -6.4795
            28  P1b P    11.6725   -6.4795
            29  O1c O    11.6669   -7.8784
            30  O3b O    11.6669   -5.0804
            31  O2c O    10.2678   -6.4800
            32  C7a C    14.0563   -8.8800
            33  C8y C    13.6113  -10.2027
            34  O7a O    13.1333   -7.8333
            35  C8x C    12.2493  -10.4711
            36  C8x C    11.8041  -11.7938
            37  C8y C    12.7271  -12.8406
            38  C8x C    14.0951  -12.5647
            39  C8x C    14.5402  -11.2420
            40  C5a C    12.2821  -14.1632
            41  C8y C    10.9141  -14.4391
            42  O5a O    13.2051  -15.2100
            43  C8x C     9.9962  -13.3915
            44  C8x C     8.6282  -13.6674
            45  C8x C     8.1832  -14.9900
            46  C8x C     9.1062  -16.0368
            47  C8x C    10.4742  -15.7609
BOND        51
            1    14  19 2
            2    15  20 1
            3    16  21 1
            4    16  22 1 #Down
            5    18  23 2
            6    18  24 1
            7    20  25 1 #Up
            8    21  26 1 #Down
            9    25  27 1
            10   27  28 1
            11   28  29 1
            12   28  30 2
            13   13  17 1
            14   19  23 1
            15   20  21 1
            16    5   7 1
            17   28  31 1
            18   31   1 1
            19    5   8 2
            20   26  32 1
            21   32  33 1
            22    1   2 1
            23   32  34 2
            24    1   3 1
            25    1   4 2
            26    2   5 1
            27    5   6 1
            28    9  10 1
            29   33  35 2
            30   35  36 1
            31   36  37 2
            32   37  38 1
            33   38  39 2
            34   39  33 1
            35   11   9 1 #Up
            36   37  40 1
            37    9  12 1
            38   40  41 1
            39   10  13 2
            40   40  42 2
            41   10  14 1
            42   11  15 1
            43   11  16 1
            44   12  17 2
            45   13  18 1
            46   41  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   47  41 1


entry: C13745
name: --- - Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid - PPADS
formula: C14H14N3O12PS2
kcf:
ATOM        32
            1   C8y C    11.6964   -8.7169
            2   C8y C    10.4750   -8.0157
            3   C8y C    11.6929  -10.1257
            4   C1b C    12.9020   -8.0154
            5   C8y C     9.2693   -8.7108
            6   C4a C    10.4720   -6.6258
            7   N5x N    10.4679  -10.8334
            8   O2b O    14.1043   -8.7164
            9   C8y C     9.2657  -10.1195
            10  O1a O     8.0607   -8.0096
            11  O4a O    11.6778   -5.9246
            12  P1b P    15.4812   -8.7391
            13  C1a C     8.0537  -10.8082
            14  O1c O    16.8709   -8.7425
            15  O1c O    15.4713   -9.9485
            16  O3b O    15.4847   -7.3496
            17  N2b N    12.9023  -10.8369
            18  N2b N    14.1146  -10.1419
            19  C8y C    15.3280  -10.8463
            20  C8x C    16.5449  -10.1477
            21  C8x C    17.7583  -10.8521
            22  C8y C    17.8016  -12.2552
            23  C8x C    16.5382  -12.9538
            24  C8y C    15.3246  -12.2494
            25  S4a S    18.9683  -12.9596
            26  S4a S    14.1079  -12.9480
            27  O3c O    20.1850  -12.2610
            28  O1d O    18.9649  -14.3627
            29  O3c O    20.1660  -13.6794
            30  O1d O    14.1045  -14.3511
            31  O3c O    12.8945  -12.2436
            32  O3c O    12.8736  -13.6434
BOND        33
            1     7   9 2
            2     3  17 1
            3     1   2 1
            4    17  18 2
            5     1   3 2
            6    18  19 1
            7     1   4 1
            8     2   5 2
            9     2   6 1
            10    3   7 1
            11    4   8 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  23 1
            16   23  24 2
            17   24  19 1
            18    5   9 1
            19   22  25 1
            20    5  10 1
            21   24  26 1
            22    6  11 2
            23   25  27 2
            24    8  12 1
            25   25  28 1
            26    9  13 1
            27   25  29 2
            28   12  14 1
            29   26  30 1
            30   12  15 1
            31   26  31 2
            32   12  16 2
            33   26  32 2


entry: C13746
name: --- - Reactive blue 2
formula: C29H20ClN7O11S3
kcf:
ATOM        51
            1   C8x C     4.4646   -6.6191
            2   C8x C     4.4646   -8.0199
            3   C8x C     5.6807   -8.7204
            4   C8x C     5.6807   -5.9187
            5   C8y C     6.8897   -6.6191
            6   C8y C     6.8836   -8.0199
            7   C5x C     8.0938   -8.7255
            8   C5x C     8.1058   -5.9239
            9   C8y C     9.3160   -6.6295
            10  C8y C     9.3499   -8.0266
            11  C8y C    10.5069   -8.7362
            12  C8x C    11.7232   -8.0485
            13  C8y C    11.7360   -6.6514
            14  C8y C    10.5322   -5.9418
            15  N1b N    10.4942  -10.1370
            16  C8y C    11.7010  -10.8483
            17  C8x C    11.7286  -12.2430
            18  C8y C    12.9354  -12.9545
            19  C8y C    14.1549  -12.2649
            20  C8x C    14.1210  -10.8642
            21  C8x C    12.9142  -10.1528
            22  N1b N    15.3150  -12.9764
            23  C8y C    16.5345  -12.2870
            24  N5x N    17.7365  -13.0046
            25  C8y C    18.9560  -12.3152
            26  N5x N    18.9687  -10.9143
            27  C8y C    17.7620  -10.2030
            28  N5x N    16.5425  -10.8924
            29  N1b N    20.1628  -13.0265
            30  C8y C    21.3822  -12.3371
            31  C8x C    22.5868  -13.0491
            32  C8x C    23.8063  -12.3595
            33  C8x C    23.8190  -10.9588
            34  C8y C    22.6123  -10.2474
            35  C8x C    21.3928  -10.9367
            36  X   Cl   17.7745   -8.8022
            37  O5x O     8.1118   -4.5231
            38  O5x O     8.0910  -10.1263
            39  N1a N    10.5450   -4.5411
            40  S4a S    12.9555   -5.9620
            41  O3c O    14.1622   -6.6733
            42  O3c O    12.9680   -4.5611
            43  O1d O    14.1644   -5.2536
            44  S4a S    12.9228  -14.3551
            45  O3c O    11.7033  -15.0445
            46  O3c O    14.1296  -15.0666
            47  O1d O    12.9092  -15.7529
            48  S4a S    22.6248   -8.8467
            49  O3c O    23.8443   -8.1571
            50  O3c O    21.4181   -8.1352
            51  O1d O    22.6119   -7.4397
BOND        56
            1     3   6 2
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    23  24 2
            6    24  25 1
            7    25  26 2
            8    26  27 1
            9    27  28 2
            10   28  23 1
            11   12  13 1
            12   25  29 1
            13   13  14 2
            14   29  30 1
            15   14   9 1
            16    5   6 1
            17   11  15 1
            18    6   7 1
            19   15  16 1
            20   30  31 2
            21   31  32 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  30 1
            26    7  10 1
            27   27  36 1
            28    9   8 1
            29    8  37 2
            30    8   5 1
            31    7  38 2
            32    5   4 2
            33   14  39 1
            34    4   1 1
            35   13  40 1
            36   16  17 2
            37   40  41 2
            38   17  18 1
            39   40  42 2
            40   18  19 2
            41   40  43 1
            42   19  20 1
            43   18  44 1
            44   20  21 2
            45   44  45 2
            46   21  16 1
            47   44  46 2
            48   44  47 1
            49   19  22 1
            50   34  48 1
            51    1   2 2
            52   48  49 2
            53   22  23 1
            54   48  50 2
            55    2   3 1
            56   48  51 1


entry: C13747
name: --- - 1,7-Dimethylxanthine
formula: C7H8N4O2
kcf:
ATOM        13
            1   C8y C    13.3535  -10.0937
            2   C8y C    13.3535  -11.5218
            3   C8y C    14.5591   -9.3857
            4   N4y N    12.0485   -9.6606
            5   N4x N    14.5591  -12.2062
            6   N5x N    12.0485  -11.9547
            7   N4y N    15.7822  -10.1231
            8   O5x O    14.5591   -8.0046
            9   C8x C    11.2294  -10.8194
            10  C8y C    15.7822  -11.4692
            11  C1a C    17.0346   -9.4441
            12  O5x O    17.0346  -12.1712
            13  C1a C    11.6194   -8.3545
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 2
            12    6   9 2
            13    7  10 1
            14    4  13 1


entry: C13748
name: --- - 9-Methyl-7-bromoeudistomin D - MBED
formula: C12H8Br2N2O
kcf:
ATOM        17
            1   C8y C    14.3486   -9.2292
            2   C8y C    14.3486  -10.6564
            3   C8x C    15.5536   -8.5216
            4   N4y N    13.0442   -8.7963
            5   C8y C    15.5536  -11.3407
            6   C8y C    16.7760   -9.2586
            7   C8y C    16.7760  -10.6039
            8   X   Br   18.0279   -8.5800
            9   O1a O    18.0279  -11.3057
            10  C1a C    12.6153   -7.4906
            11  X   Br   15.5250  -12.7262
            12  C8y C    13.0476  -11.0891
            13  C8y C    12.2255   -9.9546
            14  C8x C    10.8318  -10.0994
            15  N5x N    10.2603  -11.3785
            16  C8x C    11.0825  -12.5131
            17  C8x C    12.4761  -12.3685
BOND        19
            1     5   7 2
            2     6   8 1
            3     7   9 1
            4     6   7 1
            5     4  10 1
            6     1   2 2
            7     5  11 1
            8     1   3 1
            9     1   4 1
            10    2   5 1
            11    2  12 1
            12    3   6 2
            13    4  13 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  12 1


entry: C13749
name: --- - Sulmazole
formula: C14H13N3O2S
kcf:
ATOM        20
            1   C8x C     8.7025  -10.5677
            2   C8x C     8.7025  -11.9705
            3   C8x C     9.9203  -12.6718
            4   N5x N     9.9203   -9.8663
            5   N4x N    12.4570  -10.1423
            6   C8y C    11.1309  -10.5677
            7   C8y C    11.1743  -11.9613
            8   N5x N    12.4532  -12.3928
            9   C8y C    13.2712  -11.2645
            10  C8y C    14.6740  -11.2642
            11  C8x C    15.3686  -12.4800
            12  C8x C    16.7713  -12.4797
            13  C8y C    17.4724  -11.2648
            14  C8x C    16.7708  -10.0501
            15  C8y C    15.3681  -10.0505
            16  O2a O    14.6640   -8.8371
            17  C1a C    15.3628   -7.6207
            18  S4a S    18.8751  -11.2645
            19  C1a C    19.5768  -12.4792
            20  O3c O    19.5763  -10.0495
BOND        22
            1     4   1 1
            2     9  10 1
            3     6   7 1
            4     1   2 2
            5     2   3 1
            6     3   7 2
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    6   4 2
            14   15  16 1
            15    5   6 1
            16   16  17 1
            17    7   8 1
            18   13  18 1
            19    8   9 2
            20   18  19 1
            21    9   5 1
            22   18  20 2


entry: C13750
name: --- - Batrachotoxin
formula: C31H42N2O6
kcf:
ATOM        39
            1   C1x C     8.2373  -11.5696
            2   C1z C     8.2373  -12.9058
            3   C1x C     9.3973  -13.5739
            4   C1x C     9.3973  -10.9015
            5   C1y C    10.5446  -12.9058
            6   C1x C    11.6989  -13.5789
            7   C2x C    12.8591  -12.9157
            8   C1z C    11.7104  -10.9066
            9   C2y C    12.8591  -11.5824
            10  C1x C    12.8809   -8.9170
            11  C1y C    11.7213   -9.5739
            12  C1z C    14.0296   -9.5927
            13  C1z C    14.0654  -10.9234
            14  C1x C    15.2807  -11.3450
            15  C2x C    16.0714  -10.2749
            16  C2y C    15.2984   -9.1920
            17  O1a O    10.5697   -8.8963
            18  O2x O    11.6993  -12.2377
            19  C1a C    10.5385  -10.2334
            20  O1a O     6.9536  -13.2770
            21  O2x O    14.8778  -12.0758
            22  C1x C    14.0207   -8.2562
            23  C1c C    15.7217   -7.9247
            24  O7a O    17.0309   -7.6576
            25  C1a C    15.1625   -6.5977
            26  C1x C    14.8710  -10.4697
            27  N1y N    15.0195   -8.2562
            28  C1x C    16.3016   -9.2009
            29  C7a C    17.9168   -8.6579
            30  C8y C    19.2261   -8.3910
            31  O7a O    17.4934   -9.9252
            32  C8y C    20.2124   -9.2907
            33  N4x N    21.3752   -8.6320
            34  C8x C    21.1079   -7.3228
            35  C8y C    19.7803   -7.1722
            36  C1a C    19.1216   -6.0097
            37  C1a C    20.0629  -10.6184
            38  C1a C    14.0679   -7.3047
            39  C1z C    10.5317  -11.5630
BOND        45
            1    39   4 1
            2     4   1 1
            3    39  19 1 #Up
            4     2  20 1 #Up
            5     8   9 1
            6    13  21 1 #Up
            7     9  13 1
            8    12  22 1 #Up
            9    12  10 1
            10   16  23 1
            11   10  11 1
            12   23  24 1 #Up
            13   11   8 1
            14   23  25 1
            15    1   2 1
            16    2   3 1
            17   21  26 1
            18    5   6 1
            19   22  27 1
            20    6   7 1
            21   27  28 1
            22   28  26 1
            23    7   9 2
            24   24  29 1
            25   12  13 1
            26   29  30 1
            27   13  14 1
            28   29  31 2
            29   14  15 1
            30   15  16 2
            31   16  12 1
            32    8  39 1
            33   30  32 2
            34   32  33 1
            35   33  34 1
            36   34  35 2
            37   35  30 1
            38   11  17 1 #Down
            39   35  36 1
            40    3   5 1
            41   32  37 1
            42    8  18 1 #Down
            43   27  38 1
            44    2  18 1 #Down
            45    5  39 1


entry: C13751
name: --- - Benzamil
formula: C13H14ClN7O
kcf:
ATOM        22
            1   C8y C    18.4147  -10.1383
            2   C8x C    19.6240  -10.8328
            3   C8x C    20.8300  -10.1327
            4   C8x C    20.8266   -8.7383
            5   C8x C    19.6174   -8.0438
            6   C8x C    18.4114   -8.7439
            7   C8y C    11.1368  -10.1507
            8   C5a C    12.3555  -10.8446
            9   C8y C    11.1368   -8.7454
            10  N5x N     9.9296  -10.8446
            11  N1b N    13.5625  -10.1449
            12  O5a O    12.3555  -12.2441
            13  N5x N     9.9296   -8.0397
            14  N1a N    12.3555   -8.0397
            15  C8y C     8.7108  -10.1507
            16  C2c C    14.7813  -10.8446
            17  C8y C     8.7108   -8.7454
            18  X   Cl    7.4923  -10.8446
            19  N1b N    15.9942  -10.1449
            20  N2a N    14.7813  -12.2441
            21  N1a N     7.4923   -8.0397
            22  C1b C    17.2068  -10.8455
BOND        23
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     7   8 1
            7     7   9 1
            8     7  10 2
            9     8  11 1
            10    8  12 2
            11    9  13 2
            12    9  14 1
            13   10  15 1
            14   11  16 1
            15   13  17 1
            16   15  18 1
            17   16  19 1
            18   16  20 2
            19   17  21 1
            20   15  17 2
            21    1   2 2
            22   19  22 1
            23   22   1 1


entry: C13752
name: --- - Phenylamil - Phenamil
formula: C12H12ClN7O
kcf:
ATOM        21
            1   C8y C    17.5763  -10.8307
            2   C8x C    17.5953  -12.2252
            3   C8x C    18.7423  -12.9463
            4   C8x C    19.9637  -12.2734
            5   C8x C    19.9914  -10.8788
            6   C8x C    18.7977  -10.1577
            7   C8y C    11.5115  -10.1490
            8   C5a C    12.7306  -10.8430
            9   C8y C    11.5115   -8.7436
            10  N5x N    10.3042  -10.8430
            11  N1b N    13.9376  -10.1432
            12  O5a O    12.7306  -12.2425
            13  N5x N    10.3042   -8.0378
            14  N1a N    12.7306   -8.0378
            15  C8y C     9.0855  -10.1490
            16  C2c C    15.1563  -10.8430
            17  C8y C     9.0855   -8.7436
            18  X   Cl    7.8666  -10.8430
            19  N1b N    16.3696  -10.1432
            20  N2a N    15.1563  -12.2425
            21  N1a N     7.8666   -8.0378
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   15  17 2
            22   19   1 1


entry: C13753
name: --- - 6-Chloro-3,5-diaminopyrazine-3-carboxamide - CDPC
formula: C8H12ClN7O
kcf:
ATOM        17
            1   C1a C    18.9711  -10.8278
            2   C8y C    12.9101  -10.1389
            3   C5a C    14.1275  -10.8320
            4   C8y C    12.9101   -8.7355
            5   N5x N    11.7044  -10.8320
            6   N1b N    15.3329  -10.1331
            7   O5a O    14.1275  -12.2296
            8   N5x N    11.7044   -8.0306
            9   N1a N    14.1275   -8.0306
            10  C8y C    10.4874  -10.1389
            11  C2c C    16.5499  -10.8320
            12  C8y C    10.4874   -8.7355
            13  X   Cl    9.2702  -10.8320
            14  N1c N    17.7615  -10.1331
            15  N2a N    16.5499  -12.2296
            16  N1a N     9.2702   -8.0306
            17  C1a C    17.7602   -8.7345
BOND        17
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 1
            5     3   7 2
            6     4   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    8  12 1
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   10  12 2
            16   14   1 1
            17   14  17 1


entry: C13756
name: --- - Dicloxacillin sodium - Dicloxacillin sodium monohydrate
formula: C19H16Cl2N3O5S. Na. H2O
kcf:
ATOM        32
            1   C1y C    27.5483  -14.8950
            2   C5x C    27.5483  -16.2592
            3   N1y N    28.9125  -16.2592
            4   C1y C    28.9125  -14.8950
            5   C1y C    30.2085  -16.6684
            6   C1z C    31.0270  -15.5771
            7   S2x S    30.2085  -14.4858
            8   C1a C    31.9819  -16.5320
            9   C1a C    31.9819  -14.6222
            10  C6a C    30.6859  -18.0326
            11  O0  O    32.0501  -18.0326 #-
            12  O6a O    29.8674  -19.1240
            13  N1b N    26.3888  -14.2129
            14  C5a C    25.2292  -14.8950
            15  O5x O    26.3888  -16.9413
            16  O5a O    25.2292  -16.2592
            17  C8y C    24.0015  -14.2129
            18  C8y C    24.0015  -12.8488
            19  O2x O    22.7040  -12.4272
            20  N5x N    21.9022  -13.5308
            21  C8y C    22.7040  -14.6345
            22  C8y C    22.7040  -17.2264
            23  C8y C    21.5291  -17.9048
            24  C8x C    21.5290  -19.2690
            25  C8x C    22.7104  -19.9510
            26  C8x C    23.8854  -19.2728
            27  C8y C    23.8854  -17.9086
            28  C1a C    25.1051  -12.0469
            29  X   Cl   20.3568  -17.2278
            30  X   Cl   25.0568  -17.2321
            31  Z   Na   33.6189  -18.1008 #+
            32  O0  O    33.8917  -19.8743
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1


entry: C13757
name: --- - Saxitoxin
formula: C10H17N7O4
kcf:
ATOM        21
            1   N1x N    10.2758   -9.3417
            2   C2y C    10.2758  -10.7429
            3   N1y N    11.4893  -11.4435
            4   C1z C    12.7028  -10.7429
            5   C1y C    12.7028   -9.3417
            6   C1y C    11.4893   -8.6410
            7   N1x N    14.0355  -11.1759
            8   C2y C    14.8592  -10.0423
            9   N1x N    14.0355   -8.9086
            10  C1x C    11.7807  -12.8142
            11  C1x C    13.1743  -12.9606
            12  C1z C    13.7442  -11.6805
            13  C1b C    11.4893   -7.2398
            14  N2a N    16.2545  -10.0423
            15  N2a N     9.0623  -11.4435
            16  O1a O    15.1041  -11.6714
            17  O1a O    14.8535  -12.7974
            18  O7a O    10.2765   -6.5395
            19  C7a C    10.2667   -5.1333
            20  N1a N     9.0494   -4.4418
            21  O7a O    11.4742   -4.4249
BOND        23
            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    5   9 1
            11    3  10 1
            12   10  11 1
            13   11  12 1
            14    4  12 1 #Up
            15    6  13 1 #Up
            16    8  14 2
            17    2  15 2
            18   12  16 1
            19   12  17 1
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2


entry: C13758
name: --- - Bay-K-8644 - BayK8644
formula: C16H15F3N2O4
kcf:
ATOM        25
            1   C8x C    11.0600   -3.4533
            2   C8y C    11.0600   -4.8533
            3   C8y C    12.2724   -5.5533
            4   C8x C    13.4849   -4.8533
            5   C8x C    13.4849   -3.4533
            6   C8x C    12.2724   -2.7533
            7   C1y C    12.2724   -6.9533
            8   C2y C    11.0607   -7.6529
            9   C2y C    11.0607   -9.0529
            10  N1x N    12.2731   -9.7529
            11  C2y C    13.4849   -9.0533
            12  C2y C    13.4849   -7.6533
            13  N2b N    14.6987   -6.9526 #+
            14  O3a O    15.9124   -7.6533
            15  O0  O    14.6987   -5.5533 #-
            16  C1a C    14.6987   -9.7541
            17  C1a C     9.8476   -9.7533
            18  C7a C     9.8479   -6.9528
            19  O7a O     8.6343   -7.6534
            20  O7a O     9.8479   -5.5533
            21  C1a C     7.4211   -6.9530
            22  C1d C     9.8467   -4.1533
            23  X   F    10.5467   -2.9400
            24  X   F     9.1467   -5.3667
            25  X   F     8.6333   -3.4533
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   13  14 2
            16   13  15 1
            17   11  16 1
            18    9  17 1
            19    8  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23    2  22 1
            24   22  23 1
            25   22  24 1
            26   22  25 1


entry: C13759
name: --- - FPL64176 - Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3- carboxylate
formula: C22H21NO3
kcf:
ATOM        26
            1   C8x C    12.8311   -5.9256
            2   C8x C    12.8311   -7.3254
            3   C8y C    14.0433   -8.0253
            4   C8y C    15.2556   -7.3254
            5   C8x C    15.2556   -5.9256
            6   C8x C    14.0433   -5.2258
            7   C1b C    16.4691   -8.0261
            8   C8y C    17.6827   -7.3254
            9   C8x C    18.8956   -8.0257
            10  C8x C    20.1078   -7.3258
            11  C8x C    20.1078   -5.9260
            12  C8x C    18.8949   -5.2258
            13  C8x C    17.6827   -5.9256
            14  C5a C    14.0433   -9.4250
            15  C8y C    12.8318  -10.1245
            16  C8y C    11.5549   -9.5560
            17  N4x N    10.6197  -10.5947
            18  C8y C    11.3185  -11.8052
            19  C8y C    12.6857  -11.5146
            20  C7a C    13.7363  -12.4605
            21  O7a O    13.3467  -13.8133
            22  C1a C    11.9879  -14.1504
            23  O7a O    15.0673  -12.0796
            24  O5a O    15.2590  -10.1269
            25  C1a C    10.7522  -13.0773
            26  C1a C    11.2669   -8.2006
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    3  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   20  23 2
            26   14  24 2
            27   18  25 1
            28   16  26 1


entry: C13760
name: --- - YC 170
formula: C28H26ClN3O3
kcf:
ATOM        35
            1   C2y C     9.6109   -7.5115
            2   C2y C     9.6109   -8.9111
            3   N1x N    10.8231   -9.6109
            4   C2y C    12.0352   -8.9111
            5   C2y C    12.0352   -7.5115
            6   C1y C    10.8231   -6.8116
            7   C8y C    10.8231   -5.4120
            8   C8y C    12.0359   -4.7118
            9   C8x C    12.0359   -3.3121
            10  C8x C    10.8238   -2.6123
            11  C8x C     9.6109   -3.3125
            12  C8x C     9.6109   -4.7122
            13  O7a O    13.2490   -5.9255
            14  C7a C    13.2487   -6.8109
            15  O7a O    14.4622   -7.5115
            16  C1b C    15.6750   -6.8113
            17  C1b C    16.8881   -7.5117
            18  C8y C    18.1011   -6.8113
            19  C8x C    19.3186   -7.5143
            20  C8x C    20.5310   -6.8143
            21  C8x C    20.5310   -5.4143
            22  C8x C    19.3135   -4.7114
            23  N5x N    18.1011   -5.4113
            24  C5a C     8.4011   -6.8130
            25  N1b N     7.1877   -7.5135
            26  O5a O     8.4011   -5.4133
            27  C8y C     5.9744   -6.8130
            28  C8x C     5.9744   -5.4133
            29  C8x C     4.7620   -4.7133
            30  C8x C     3.5495   -5.4133
            31  C8x C     3.5495   -6.8131
            32  C8x C     4.7620   -7.5130
            33  C1a C     8.3993   -9.6106
            34  C1a C    13.2522   -9.6137
            35  X   Cl   12.8800   -5.1333
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  13 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    1  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36    2  33 1
            37    4  34 1
            38    8  35 1


entry: C13761
name: --- - CGP 28-392 - CGP 28 392
formula: C18H17F2NO5
kcf:
ATOM        26
            1   C8x C     9.7067   -5.1800
            2   C8x C     9.7067   -6.5800
            3   C8y C    10.9191   -7.2800
            4   C8y C    12.1315   -6.5800
            5   C8x C    12.1315   -5.1800
            6   C8x C    10.9191   -4.4800
            7   C1y C    10.9191   -8.6800
            8   C2y C     9.7073   -9.3796
            9   C2y C     9.7073  -10.7796
            10  N1x N    10.9198  -11.4796
            11  C2y C    12.1315  -10.7800
            12  C2y C    12.1315   -9.3800
            13  C1x C    13.4630  -11.2126
            14  O7x O    14.2859  -10.0800
            15  C7x C    13.4630   -8.9474
            16  O7x O    13.8895   -7.6341
            17  O2a O    13.3453   -7.2808
            18  C1c C    14.5591   -6.5800
            19  X   F    15.7722   -7.2804
            20  X   F    14.5591   -5.1800
            21  C7a C     8.4946   -8.6794
            22  O7a O     7.2810   -9.3801
            23  O7a O     8.4946   -7.2800
            24  C1b C     6.0678   -8.6797
            25  C1a C     4.8544   -9.3802
            26  C1a C     8.4942  -11.4800
BOND        28
            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     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   12  15 1
            18   15  16 2
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23    8  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28    9  26 1


entry: C13762
name: --- - 202-791 - PN 202-791
formula: C17H18N4O5
kcf:
ATOM        26
            1   C2y C    14.1504  -11.5391
            2   C2y C    14.1504  -12.9404
            3   N1x N    15.3640  -13.6411
            4   C2y C    16.5777  -12.9404
            5   C2y C    16.5777  -11.5391
            6   C1y C    15.3640  -10.8384
            7   C8y C    15.3640   -9.4370
            8   C8y C    16.5783   -8.7359
            9   C8y C    16.5783   -7.3346
            10  C8x C    15.3647   -6.6339
            11  C8x C    14.1504   -7.3350
            12  C8x C    14.1504   -8.7363
            13  N5x N    17.9111   -9.1690
            14  O2x O    18.7348   -8.0352
            15  N5x N    17.9111   -6.9015
            16  C1a C    12.9368  -13.6411
            17  C1a C    17.7927  -13.6418
            18  N2b N    17.7927  -10.8376 #+
            19  C7a C    12.9368  -10.8384
            20  O7a O    11.7225  -11.5395
            21  O7a O    12.9368   -9.4370
            22  C1c C    10.5078  -10.8382
            23  C1a C     9.2934  -11.5394
            24  C1a C    10.5078   -9.4370
            25  O3a O    19.0076  -11.5391
            26  O0  O    18.7736   -9.9041 #-
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    8  13 2
            15   13  14 1
            16   14  15 1
            17    9  15 2
            18    2  16 1
            19    4  17 1
            20    5  18 1
            21    1  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   22  23 1
            26   22  24 1
            27   18  25 2
            28   18  26 1


entry: C13763
name: --- - Devapamil
formula: C26H36N2O3
kcf:
ATOM        31
            1   C1d C    10.4846   -8.7584
            2   C8y C     9.2824   -9.4587
            3   C1b C    11.6982   -9.4527
            4   C1c C    10.4786   -7.3580
            5   C3b C    10.8580  -10.1122
            6   C8x C     8.0688   -8.7584
            7   C8x C     9.2824  -10.8591
            8   C1b C    12.9120   -8.7525
            9   C1a C    11.6924   -6.6461
            10  C1a C     9.2708   -6.6578
            11  N3a N    10.8404  -11.5184
            12  C8y C     6.8552   -9.4587
            13  C8x C     8.0688  -11.5651
            14  C1b C    14.1198   -9.4411
            15  C8y C     6.8552  -10.8591
            16  O2a O     5.6356   -8.7584
            17  N1c N    15.3335   -8.7468
            18  O2a O     5.6356  -11.5651
            19  C1a C     4.4217   -9.4587
            20  C1b C    16.5472   -9.4353
            21  C1a C    15.3335   -7.3406
            22  C1a C     4.4217  -10.8649
            23  C1b C    17.7610   -8.7408
            24  C8y C    18.9629   -9.4294
            25  C8x C    20.1767   -8.7292
            26  C8x C    18.9689  -10.8241
            27  C8y C    21.3846   -9.4236
            28  C8x C    20.1825  -11.5243
            29  C8x C    21.3904  -10.8182
            30  O2a O    22.5982   -8.7177
            31  C1a C    23.8178   -9.4120
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 2
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   30  31 1
            31   13  15 1
            32   28  29 2


entry: C13764
name: --- - Gallopamil
formula: C28H40N2O5
kcf:
ATOM        35
            1   C1d C    27.6864  -14.1993
            2   C8y C    26.4836  -14.9000
            3   C1b C    28.9006  -14.8940
            4   C1c C    27.7504  -12.7982
            5   C8x C    25.2694  -14.1993
            6   C8x C    26.4836  -16.3010
            7   C1b C    30.1150  -14.1934
            8   C1a C    28.9648  -12.0860
            9   C1a C    26.5420  -12.0977
            10  C8y C    24.0552  -14.9000
            11  C8y C    25.2694  -17.0074
            12  C1b C    31.3234  -14.8823
            13  C8y C    24.0552  -16.3010
            14  O2a O    22.8350  -14.1993
            15  N1c N    32.5377  -14.1877
            16  O2a O    22.8350  -17.0074
            17  C1a C    21.6205  -14.9000
            18  C1b C    33.7520  -14.8765
            19  C1a C    32.5377  -12.7808
            20  C1a C    21.6205  -16.3068
            21  C1b C    34.9664  -14.1817
            22  C8y C    36.1689  -14.8706
            23  C8x C    37.3832  -14.1701
            24  C8x C    36.1749  -16.2660
            25  C8y C    38.5917  -14.8648
            26  C8x C    37.3891  -16.9666
            27  C8y C    38.5975  -16.2601
            28  O2a O    39.8059  -14.1586
            29  C1a C    41.0261  -14.8532
            30  O2a O    25.2693  -18.4169
            31  C1a C    24.0598  -19.1152
            32  O2a O    39.8048  -16.9497
            33  C1a C    40.9982  -16.2533
            34  C3b C    27.6864  -15.5993
            35  N3a N    27.6864  -16.9993
BOND        36
            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     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   28  29 1
            29   11  13 1
            30   26  27 2
            31   11  30 1
            32   30  31 1
            33   27  32 1
            34   32  33 1
            35    1  34 1
            36   34  35 3


entry: C13765
name: --- - Tiapamil
formula: C26H37NO8S2
kcf:
ATOM        37
            1   C1z C    10.5426   -9.7951
            2   C8y C     9.3391  -10.4961
            3   C1b C    11.7575  -10.4901
            4   C8x C     8.1241   -9.7951
            5   C8x C     9.3391  -11.8981
            6   C1b C    12.9726   -9.7892
            7   C8y C     6.9092  -10.4961
            8   C8x C     8.1241  -12.6048
            9   C1b C    14.1817  -10.4785
            10  C8y C     6.9092  -11.8981
            11  O2a O     5.6883   -9.7951
            12  N1c N    15.3968   -9.7834
            13  O2a O     5.6883  -12.6048
            14  C1a C     4.4732  -10.4961
            15  C1b C    16.6117  -10.4727
            16  C1a C    15.3968   -8.3757
            17  C1a C     4.4732  -11.9039
            18  C1b C    17.8268   -9.7774
            19  C8y C    19.0300  -10.4668
            20  C8x C    20.2451   -9.7658
            21  C8x C    19.0360  -11.8630
            22  C8y C    21.4544  -10.4610
            23  C8x C    20.2509  -12.5640
            24  C8y C    21.4602  -11.8571
            25  O2a O    22.6693   -9.7543
            26  C1a C    23.8902  -10.4494
            27  O2a O    22.6681  -12.5470
            28  C1a C    23.8622  -11.8503
            29  S2x S    11.7600   -9.1000
            30  C1x C    11.7667   -7.7000
            31  C1x C    10.5577   -6.9942
            32  C1x C     9.3403   -7.6893
            33  S2x S     9.3335   -9.0893
            34  O3c O     7.9333   -9.1000
            35  O3c O     8.3533   -8.1200
            36  O3c O    12.7400   -8.1200
            37  O3c O    13.1600   -9.1000
BOND        39
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   25  26 1
            26    8  10 1
            27   23  24 2
            28   24  27 1
            29   27  28 1
            30    1  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35    1  33 1
            36   33  34 2
            37   33  35 2
            38   29  36 2
            39   29  37 2


entry: C13766
name: --- - Emopamil
formula: C23H30N2
kcf:
ATOM        25
            1   C1d C    10.5386   -9.7914
            2   C8y C     9.3356  -10.4922
            3   C1b C    11.7531  -10.4862
            4   C1c C    10.5326   -8.3900
            5   C3b C    10.9123  -11.1461
            6   C8x C     8.1211   -9.7914
            7   C8x C     9.3356  -11.8936
            8   C1b C    12.9677   -9.7855
            9   C1a C    11.7473   -7.6776
            10  C1a C     9.3239   -7.6893
            11  N3a N    10.8947  -12.5534
            12  C8x C     6.9066  -10.4922
            13  C8x C     8.1211  -12.6001
            14  C1b C    14.1764  -10.4746
            15  C8x C     6.9066  -11.8936
            16  N1c N    15.3910   -9.7798
            17  C1b C    16.6054  -10.4688
            18  C1a C    15.3910   -8.3726
            19  C1b C    17.8201   -9.7738
            20  C8y C    19.0229  -10.4629
            21  C8x C    20.2375   -9.7622
            22  C8x C    19.0289  -11.8586
            23  C8x C    21.4463  -10.4571
            24  C8x C    20.2433  -12.5593
            25  C8x C    21.4521  -11.8527
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   13  15 1
            26   24  25 2


entry: C13767
name: --- - H37 - 5,8-Diethoxypsoralen
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C     7.0000   -9.0067
            2   C8y C     7.0000   -7.6067
            3   C8x C     5.6685   -7.1740
            4   C8x C     4.8456   -8.3067
            5   O2x O     5.6685   -9.4393
            6   C8y C     8.2124   -9.7067
            7   C8y C     9.4249   -9.0067
            8   C8y C     9.4249   -7.6067
            9   C8y C     8.2124   -6.9067
            10  O7x O    10.6373   -9.7067
            11  C8y C    11.8497   -9.0067
            12  C8x C    11.8497   -7.6067
            13  C8x C    10.6373   -6.9067
            14  O7x O    13.0649   -9.7082
            15  O2a O     8.2124  -11.1067
            16  C1b C     9.4255  -11.8071
            17  O2a O     8.2124   -5.5067
            18  C1b C     9.4255   -4.8063
            19  C1a C    10.6390   -5.5069
            20  C1a C    10.6390  -11.1065
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15    8  13 1
            16   11  14 2
            17    6  15 1
            18   15  16 1
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   16  20 1


entry: C13768
name: --- - Colistin sulfate
formula: (C52H97N16O13R)2. 5H2SO4
comment: Colistin A (R = -CH3) Colistin B (R = -H)
kcf:
ATOM        189
            1   S4a S    43.6701  -14.7959
            2   O3c O    43.6701  -16.1907
            3   O1d O    45.0651  -14.7959
            4   O3c O    43.6701  -13.4008
            5   O1d O    42.2752  -14.7959
            6   C1c C    29.0852  -20.3961
            7   C1a C    30.2836  -21.0898
            8   O1a O    27.8796  -21.0898
            9   C1y C    25.4686  -12.4788
            10  N1x N    25.4686  -13.8734
            11  N1x N    27.8796  -12.4788
            12  C5x C    26.6811  -11.7848
            13  C5x C    30.2836  -12.4788
            14  C1y C    29.0852  -11.7848
            15  C1y C    32.6946  -12.4788
            16  N1x N    31.4890  -11.7848
            17  C5x C    24.2701  -14.5603
            18  C1y C    24.2701  -15.9481
            19  C1x C    25.4686  -16.6487
            20  C1x C    25.4686  -18.0365
            21  N1x N    26.6811  -18.7233
            22  C5x C    27.8796  -18.0365
            23  C1y C    29.0852  -18.7233
            24  N1x N    30.2836  -18.0365
            25  C5x C    31.4890  -18.7233
            26  C1y C    32.6946  -18.0365
            27  O5x O    26.6811  -10.3972
            28  C1c C    35.0986  -12.4788
            29  C1b C    33.8932  -11.7848
            30  C1b C    29.0852   -9.9093
            31  C5x C    32.6946  -13.8734
            32  C1a C    36.3039  -11.7848
            33  C1a C    35.0986  -13.8734
            34  O5x O    31.4890  -14.5603
            35  C1c C    30.2836   -9.2154
            36  C1a C    31.5381   -9.9093
            37  C1a C    30.2836   -7.7857
            38  O5x O    30.2836  -13.8734
            39  C1b C    24.2701  -11.7848
            40  O5x O    23.0648  -13.8734
            41  N1b N    23.0648  -16.6487
            42  O5x O    27.8796  -16.6487
            43  O5x O    31.4890  -20.1182
            44  N1x N    32.6946  -16.6487
            45  C5x C    34.0822  -16.6487
            46  N1x N    33.8932  -14.5603
            47  C1y C    34.7760  -15.4854
            48  C1b C    36.1637  -15.4854
            49  C1b C    33.8932  -18.7233
            50  C1b C    33.8932  -20.1182
            51  N1a N    35.0986  -20.8119
            52  C1b C    24.2701  -10.3972
            53  N1a N    23.0648   -9.7033
            54  C5a C    21.8662  -15.9481
            55  C1c C    20.6608  -16.6487
            56  N1b N    19.4624  -15.9481
            57  C5a C    18.2568  -16.6487
            58  C1c C    17.0443  -15.9481
            59  N1b N    15.8460  -16.6487
            60  C5a C    14.6404  -15.9481
            61  C1c C    13.4419  -16.6487
            62  N1b N    12.2364  -15.9481
            63  C5a C    11.0380  -16.6487
            64  C1b C     9.8324  -15.9481
            65  C1b C     8.6340  -16.6487
            66  C1b C     7.4215  -15.9481
            67  C1b C     6.2161  -16.6487
            68  C1c C     5.0176  -15.9481
            69  C1b C     3.8120  -16.6487
            70  R   R     2.6135  -15.9481
            71  O5a O    21.8662  -14.5603
            72  C1b C    20.6608  -18.0365
            73  O5a O    18.2568  -18.0365
            74  C1c C    17.0443  -14.2129
            75  C1a C    15.8460  -13.5261
            76  O1a O    18.2568  -13.5261
            77  O5a O    14.6404  -14.5603
            78  C1b C    13.4419  -18.0365
            79  O5a O    11.0380  -18.0365
            80  C1a C     5.0176  -14.5603
            81  C1b C    19.4624  -18.7233
            82  N1a N    19.4624  -20.1182
            83  C1b C    12.2364  -18.7233
            84  N1a N    12.2364  -20.1182
            85  O5x O    34.7760  -17.8472
            86  C1b C    36.8734  -16.7137
            87  N1a N    38.2820  -16.7137
            88  S4a S    43.6701  -14.7959
            89  O3c O    43.6701  -16.1907
            90  O1d O    45.0651  -14.7959
            91  O3c O    43.6701  -13.4008
            92  O1d O    42.2752  -14.7959
            93  S4a S    43.6701  -14.7959
            94  O3c O    43.6701  -16.1907
            95  O1d O    45.0651  -14.7959
            96  O3c O    43.6701  -13.4008
            97  O1d O    42.2752  -14.7959
            98  S4a S    43.6701  -14.7959
            99  O3c O    43.6701  -16.1907
            100 O1d O    45.0651  -14.7959
            101 O3c O    43.6701  -13.4008
            102 O1d O    42.2752  -14.7959
            103 S4a S    43.6701  -14.7959
            104 O3c O    43.6701  -16.1907
            105 O1d O    45.0651  -14.7959
            106 O3c O    43.6701  -13.4008
            107 O1d O    42.2752  -14.7959
            108 C1c C    29.0852  -20.3961
            109 C1a C    30.2836  -21.0898
            110 O1a O    27.8796  -21.0898
            111 C1y C    29.0852  -18.7233
            112 C5x C    27.8796  -18.0365
            113 O5x O    27.8796  -16.6487
            114 N1x N    26.6811  -18.7233
            115 C1x C    25.4686  -18.0365
            116 C1x C    25.4686  -16.6487
            117 C1y C    24.2701  -15.9481
            118 N1b N    23.0648  -16.6487
            119 C5a C    21.8662  -15.9481
            120 C1c C    20.6608  -16.6487
            121 N1b N    19.4624  -15.9481
            122 C5a C    18.2568  -16.6487
            123 C1c C    17.0443  -15.9481
            124 N1b N    15.8460  -16.6487
            125 C5a C    14.6404  -15.9481
            126 C1c C    13.4419  -16.6487
            127 N1b N    12.2364  -15.9481
            128 C5a C    11.0380  -16.6487
            129 C1b C     9.8324  -15.9481
            130 C1b C     8.6340  -16.6487
            131 C1b C     7.4215  -15.9481
            132 C1b C     6.2161  -16.6487
            133 C1c C     5.0176  -15.9481
            134 C1b C     3.8120  -16.6487
            135 R   R     2.6135  -15.9481
            136 C1a C     5.0176  -14.5603
            137 O5a O    11.0380  -18.0365
            138 C1b C    13.4419  -18.0365
            139 C1b C    12.2364  -18.7233
            140 N1a N    12.2364  -20.1182
            141 O5a O    14.6404  -14.5603
            142 C1c C    17.0443  -14.2129
            143 C1a C    15.8460  -13.5261
            144 O1a O    18.2568  -13.5261
            145 O5a O    18.2568  -18.0365
            146 C1b C    20.6608  -18.0365
            147 C1b C    19.4624  -18.7233
            148 N1a N    19.4624  -20.1182
            149 O5a O    21.8662  -14.5603
            150 C5x C    24.2701  -14.5603
            151 O5x O    23.0648  -13.8734
            152 N1x N    25.4686  -13.8734
            153 C1y C    25.4686  -12.4788
            154 C1b C    24.2701  -11.7848
            155 C1b C    24.2701  -10.3972
            156 N1a N    23.0648   -9.7033
            157 C5x C    26.6811  -11.7848
            158 O5x O    26.6811  -10.3972
            159 N1x N    27.8796  -12.4788
            160 C1y C    29.0852  -11.7848
            161 C1b C    29.0852   -9.9093
            162 C1c C    30.2836   -9.2154
            163 C1a C    31.5381   -9.9093
            164 C1a C    30.2836   -7.7857
            165 C5x C    30.2836  -12.4788
            166 O5x O    30.2836  -13.8734
            167 N1x N    31.4890  -11.7848
            168 C1y C    32.6946  -12.4788
            169 C1b C    33.8932  -11.7848
            170 C1c C    35.0986  -12.4788
            171 C1a C    36.3039  -11.7848
            172 C1a C    35.0986  -13.8734
            173 C5x C    32.6946  -13.8734
            174 O5x O    31.4890  -14.5603
            175 N1x N    33.8932  -14.5603
            176 C1y C    34.7760  -15.4854
            177 C5x C    34.0822  -16.6487
            178 N1x N    32.6946  -16.6487
            179 C1y C    32.6946  -18.0365
            180 C5x C    31.4890  -18.7233
            181 N1x N    30.2836  -18.0365
            182 O5x O    31.4890  -20.1182
            183 C1b C    33.8932  -18.7233
            184 C1b C    33.8932  -20.1182
            185 N1a N    35.0986  -20.8119
            186 O5x O    34.7760  -17.8472
            187 C1b C    36.1637  -15.4854
            188 C1b C    36.8734  -16.7137
            189 N1a N    38.2820  -16.7137
BOND        184
            1     1   2 2
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5    88  89 2
            6    88  90 1
            7    88  91 2
            8    88  92 1
            9    93  94 2
            10   93  95 1
            11   93  96 2
            12   93  97 1
            13   98  99 2
            14   98 100 1
            15   98 101 2
            16   98 102 1
            17  103 104 2
            18  103 105 1
            19  103 106 2
            20  103 107 1
            21    6   7 1
            22    6   8 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   12  27 2
            28   28  29 1
            29   15  29 1
            30   14  30 1
            31   15  31 1
            32   28  32 1
            33   28  33 1
            34   31  34 2
            35   30  35 1
            36   35  36 1
            37   35  37 1
            38   13  38 2
            39    9  39 1
            40   17  40 2
            41   18  41 1
            42   22  42 2
            43   25  43 2
            44   26  44 1
            45   44  45 1
            46   31  46 1
            47   45  47 1
            48   46  47 1
            49   47  48 1
            50   26  49 1
            51   49  50 1
            52   50  51 1
            53   39  52 1
            54   52  53 1
            55   41  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   54  71 2
            73   55  72 1
            74   57  73 2
            75   58  74 1
            76   74  75 1
            77   74  76 1
            78   60  77 2
            79   61  78 1
            80   63  79 2
            81   68  80 1
            82   72  81 1
            83   81  82 1
            84   78  83 1
            85   83  84 1
            86   45  85 2
            87    9  10 1
            88   11  12 1
            89    9  12 1
            90   13  14 1
            91   11  14 1
            92   15  16 1
            93   13  16 1
            94   10  17 1
            95   17  18 1
            96   18  19 1
            97   19  20 1
            98   20  21 1
            99   21  22 1
            100   6  23 1
            101  48  86 1
            102  86  87 1
            103 108 109 1
            104 108 110 1
            105 112 111 1
            106 111 181 1
            107 181 180 1
            108 180 179 1
            109 157 158 2
            110 170 169 1
            111 168 169 1
            112 160 161 1
            113 168 173 1
            114 170 171 1
            115 170 172 1
            116 173 174 2
            117 161 162 1
            118 162 163 1
            119 162 164 1
            120 165 166 2
            121 153 154 1
            122 150 151 2
            123 117 118 1
            124 112 113 2
            125 180 182 2
            126 179 178 1
            127 178 177 1
            128 173 175 1
            129 177 176 1
            130 175 176 1
            131 176 187 1
            132 179 183 1
            133 183 184 1
            134 184 185 1
            135 154 155 1
            136 155 156 1
            137 118 119 1
            138 119 120 1
            139 120 121 1
            140 121 122 1
            141 122 123 1
            142 123 124 1
            143 124 125 1
            144 125 126 1
            145 126 127 1
            146 127 128 1
            147 128 129 1
            148 129 130 1
            149 130 131 1
            150 131 132 1
            151 132 133 1
            152 133 134 1
            153 134 135 1
            154 119 149 2
            155 120 146 1
            156 122 145 2
            157 123 142 1
            158 142 143 1
            159 142 144 1
            160 125 141 2
            161 126 138 1
            162 128 137 2
            163 133 136 1
            164 146 147 1
            165 147 148 1
            166 138 139 1
            167 139 140 1
            168 177 186 2
            169 153 152 1
            170 159 157 1
            171 153 157 1
            172 165 160 1
            173 159 160 1
            174 168 167 1
            175 165 167 1
            176 152 150 1
            177 150 117 1
            178 117 116 1
            179 116 115 1
            180 115 114 1
            181 114 112 1
            182 108 111 1
            183 187 188 1
            184 188 189 1


entry: C13769
name: --- - Bufuralol
formula: C16H23NO2
kcf:
ATOM        19
            1   C8x C     7.8400  -12.2733
            2   C8x C     7.8400  -13.6733
            3   C8x C     9.0524  -14.3733
            4   C8y C    10.2649  -13.6733
            5   C8y C    10.2649  -12.2733
            6   C8y C     9.0524  -11.5733
            7   C8x C    12.6897  -13.6733
            8   C8y C    12.6897  -12.2733
            9   O2x O    11.4773  -11.5733
            10  C1c C    13.9049  -11.5718
            11  C1b C    15.1193  -12.2729
            12  N1b N    16.3321  -11.5727
            13  C1d C    17.5457  -12.2734
            14  C1a C    18.7589  -11.5729
            15  C1a C    17.5458  -13.6733
            16  C1a C    18.8067  -12.8333
            17  O1a O    13.9049  -10.1733
            18  C1b C     9.0524  -10.1733
            19  C1a C     7.8406   -9.4738
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1
            18   10  17 1
            19    6  18 1
            20   18  19 1


entry: C13771
name: --- - S9947 - 2'-(Benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide
formula: C29H27N3O3
kcf:
ATOM        35
            1   C8x C     1.4462   -9.3767
            2   C8x C     1.4462  -10.7762
            3   C8x C     2.6582  -11.4759
            4   C8x C     3.8702  -10.7762
            5   C8y C     3.8702   -9.3767
            6   C8x C     2.6582   -8.6769
            7   C1b C     5.0840   -8.6769
            8   O7a O     6.2960   -9.3767
            9   C7a C     7.5080   -8.6769
            10  N1b N     8.7200   -9.3767
            11  C1b C     9.9320   -8.6769
            12  C8y C    11.1440   -9.3767
            13  C8x C    11.1440  -10.7762
            14  C8x C    12.3560  -11.4759
            15  C8x C    13.5680  -10.7762
            16  C8x C    13.5680   -9.3767
            17  C8y C    12.3560   -8.6769
            18  C8y C    12.3560   -7.2774
            19  C8y C    13.5727   -6.5749
            20  C8x C    13.5727   -5.1754
            21  C8x C    12.3607   -4.4757
            22  C8x C    11.1440   -5.1782
            23  C8x C    11.1440   -6.5777
            24  C5a C    14.7872   -7.2774
            25  N1b N    15.9992   -6.5777
            26  C1b C    17.2112   -7.2774
            27  C1b C    18.4232   -6.5777
            28  C8y C    19.6352   -7.2774
            29  O7a O     7.5080   -7.2774
            30  O5a O    14.7866   -8.6769
            31  C8x C    19.6352   -8.6800
            32  C8x C    20.8476   -9.3800
            33  C8x C    22.0601   -8.6800
            34  C8x C    22.0601   -7.2775
            35  N5x N    20.8477   -6.5774
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31    9  29 2
            32   24  30 2
            33   28  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   28  35 1


entry: C13772
name: --- - Clofilium
formula: C21H37ClN
kcf:
ATOM        23
            1   C8y C    24.4272  -14.8155
            2   C8x C    24.4272  -16.2153
            3   C8x C    25.6395  -16.9152
            4   C8y C    26.8518  -16.2153
            5   C8x C    26.8518  -14.8155
            6   C8x C    25.6395  -14.1156
            7   C1b C    23.2150  -14.1156
            8   C1b C    22.0026  -14.8155
            9   C1b C    20.7904  -14.1156
            10  C1b C    19.5781  -14.8155
            11  N1d N    18.3658  -14.1156 #+
            12  C1b C    17.1535  -14.8155
            13  C1b C    15.9413  -14.1156
            14  C1b C    14.7289  -14.8155
            15  C1b C    13.5167  -14.1156
            16  C1b C    12.3043  -14.8155
            17  C1b C    11.0921  -14.1156
            18  C1a C     9.8798  -14.8155
            19  X   Cl   28.0668  -16.9152
            20  C1b C    19.5483  -13.4328
            21  C1b C    17.1449  -13.4107
            22  C1a C    17.1408  -12.0400
            23  C1a C    19.5335  -12.0400
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19    4  19 1
            20   11  20 1
            21   11  21 1
            22   21  22 1
            23   20  23 1


entry: C13773
name: --- - 1,1-Diethyl-2-hydroxy-2-nitrosohydrazine - D-NONOate
formula: C4H10N3O2
kcf:
ATOM        9
            1   N1c N     9.8000   -9.2400
            2   N1c N    11.2000   -9.2400
            3   N2b N     9.1000   -8.0276
            4   O0  O     9.1000  -10.4524 #-
            5   O3a O     7.7000   -8.0276
            6   C1b C    11.9000  -10.4524
            7   C1b C    11.9000   -8.0276
            8   C1a C    13.3000   -8.0276
            9   C1a C    13.3000  -10.4524
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 2
            5     2   6 1
            6     2   7 1
            7     7   8 1
            8     6   9 1


entry: C13776
name: --- - E-4031
formula: C21H27N3O3S
kcf:
ATOM        28
            1   C8y C     4.9000   -7.9333
            2   C8x C     4.9000   -9.3333
            3   C8x C     6.1124  -10.0333
            4   C8x C     7.3249   -9.3333
            5   C8y C     7.3249   -7.9333
            6   N5x N     6.1124   -7.2333
            7   C1b C     8.5391   -7.2333
            8   C1b C     9.7515   -7.9333
            9   N1y N    10.9640   -7.2333
            10  C1x C    12.1784   -7.9345
            11  C1x C    13.3909   -7.2345
            12  C1y C    13.3909   -5.8345
            13  C1x C    12.1764   -5.1333
            14  C1x C    10.9640   -5.8333
            15  C5a C    14.6057   -5.1331
            16  C8y C    15.8189   -5.8336
            17  O5a O    14.6057   -3.7333
            18  C8x C    15.8189   -7.2333
            19  C8x C    17.0314   -7.9333
            20  C8y C    18.2438   -7.2333
            21  C8x C    18.2438   -5.8336
            22  C8x C    17.0314   -5.1336
            23  N1b N    19.4584   -7.9346
            24  S4a S    20.6726   -7.2336
            25  O3c O    19.9733   -6.0200
            26  O3c O    21.3733   -8.4467
            27  C1a C    21.8867   -6.5333
            28  C1a C     3.6876   -7.2333
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   24  26 2
            29   24  27 1
            30    1  28 1


entry: C13777
name: --- - Azimilide
formula: C23H28ClN5O3
kcf:
ATOM        32
            1   N1y N    17.6400  -11.3400
            2   C5x C    19.0400  -11.3400
            3   N1y N    19.4726  -10.0085
            4   C5x C    18.3400   -9.1856
            5   C1x C    17.2074  -10.0085
            6   O5x O    18.3400   -7.7700
            7   O5x O    19.8629  -12.4726
            8   N2b N    16.8171  -12.4726
            9   C2b C    15.4171  -12.4726
            10  C8y C    14.7183  -13.6828
            11  C1b C    21.8975  -10.0085
            12  C1b C    20.6851   -9.3085
            13  C1b C    24.3224  -10.0085
            14  C1b C    23.1099   -9.3085
            15  N1y N    25.5097   -9.3227
            16  C1x C    26.6945  -10.0065
            17  C1x C    27.9068   -9.3063
            18  N1y N    27.9066   -7.9063
            19  C1x C    26.7218   -7.2225
            20  C1x C    25.5094   -7.9227
            21  C1a C    29.1347   -7.1967
            22  O2x O    13.3003  -13.6788
            23  C8y C    12.8577  -15.0221
            24  C8x C    13.9985  -15.8581
            25  C8x C    15.1461  -15.0315
            26  C8y C    11.4577  -15.0221
            27  C8x C    10.7755  -13.8402
            28  C8x C     9.3755  -13.8400
            29  C8y C     8.6754  -15.0524
            30  C8x C     9.3576  -16.2343
            31  C8x C    10.7576  -16.2344
            32  X   Cl    7.2800  -15.0523
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     2   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   11  12 1
            12    3  12 1
            13   13  14 1
            14   11  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   10  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   10  25 2
            28   23  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


entry: C13778
name: --- - HMR1556
formula: C15H20N2O4S
kcf:
ATOM        22
            1   C8y C     8.1173  -10.6364
            2   C8x C     8.1173  -12.0360
            3   C8x C     9.3293  -12.7357
            4   C8y C    10.5414  -12.0360
            5   C8y C    10.5414  -10.6364
            6   C8x C     9.3293   -9.9367
            7   O2x O    11.7534  -12.7357
            8   C1z C    12.9654  -12.0360
            9   C1y C    12.9654  -10.6364
            10  C1y C    11.7534   -9.9367
            11  C3b C     6.9053   -9.9367
            12  N3a N     5.6914   -9.2369
            13  N1c N    11.7534   -8.5371
            14  C1a C    13.6687  -13.2489
            15  O1a O    14.1802   -9.9351
            16  S4a S    12.9675   -7.8362
            17  C1a C    10.5434   -7.8386
            18  O3c O    12.2692   -6.6245
            19  O3c O    13.6687   -9.0503
            20  C1b C    14.1820   -7.1376
            21  C1a C    15.3928   -7.8393
            22  C1a C    14.3733  -12.0400
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 3
            14   10  13 1
            15    8  14 1
            16    9  15 1
            17   13  16 1
            18   13  17 1
            19   16  18 2
            20   16  19 2
            21   16  20 1
            22   20  21 1
            23    8  22 1


entry: C13779
name: --- - XE991
formula: C26H20N2O
kcf:
ATOM        29
            1   C8x C     7.0933  -13.5800
            2   C8x C     7.0933  -14.9800
            3   C8x C     8.3058  -15.6800
            4   C8y C     9.5182  -14.9800
            5   C8y C     9.5182  -13.5800
            6   C8x C     8.3058  -12.8800
            7   C5x C    10.7306  -15.6800
            8   C8y C    11.9431  -14.9800
            9   C8y C    11.9431  -13.5800
            10  C1z C    10.7306  -12.8800
            11  C8x C    13.1555  -15.6800
            12  C8x C    14.3679  -14.9800
            13  C8x C    14.3679  -13.5800
            14  C8x C    13.1555  -12.8800
            15  C1b C     9.7533  -11.9000
            16  C1b C    11.7133  -11.9000
            17  C8y C    13.0667  -11.5267
            18  C8y C     8.4000  -11.5267
            19  O5x O    10.7306  -17.0800
            20  C8x C    14.0639  -12.5093
            21  C8x C    15.4135  -12.1370
            22  N5x N    15.7659  -10.7821
            23  C8x C    14.7686   -9.7994
            24  C8x C    13.4190  -10.1717
            25  C8x C     8.0476  -10.1717
            26  C8x C     6.6980   -9.7994
            27  N5x N     5.7008  -10.7820
            28  C8x C     6.0532  -12.1370
            29  C8x C     7.4028  -12.5093
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   10  16 1
            19   16  17 1
            20   15  18 1
            21    7  19 2
            22   17  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   17  24 1
            28   18  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   18  29 1


entry: C13780
name: --- - Linopirdine
formula: C26H21N3O
kcf:
ATOM        30
            1   C8x C    22.9866  -18.8052
            2   C8x C    22.9866  -20.2085
            3   C8x C    24.2018  -20.9101
            4   C8y C    25.4171  -20.2085
            5   C8y C    25.4171  -18.8052
            6   C8x C    24.2018  -18.1036
            7   N1y N    26.7517  -20.6422
            8   C5x C    27.5765  -19.5069
            9   C1z C    26.7517  -18.3716
            10  O5x O    28.9737  -19.5069
            11  C8y C    27.1791  -21.9584
            12  C8x C    26.2572  -22.9819
            13  C8x C    26.6906  -24.3166
            14  C8x C    28.0631  -24.6085
            15  C8x C    28.9849  -23.5851
            16  C8x C    28.5516  -22.2504
            17  C1b C    26.3544  -17.0278
            18  C1b C    27.9447  -17.6827
            19  C8y C    24.9901  -16.6996
            20  C8y C    27.9445  -16.2794
            21  C8x C    24.5931  -15.3568
            22  C8x C    23.2288  -15.0285
            23  N5x N    22.2623  -16.0459
            24  C8x C    22.6593  -17.3887
            25  C8x C    24.0236  -17.7169
            26  C8x C    29.1598  -15.5776
            27  C8x C    29.1597  -14.1744
            28  N5x N    27.9444  -13.4729
            29  C8x C    26.7291  -14.1747
            30  C8x C    26.7292  -15.5779
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    9  17 1
            20    9  18 1
            21   17  19 1
            22   18  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   19  25 1
            29   20  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   20  30 1


entry: C13781
name: --- - Teicoplanin A2 - Teichomycin A2
formula: C78H78Cl2N9O32R
comment:
Mixture of Teicoplanin A2-1, A2-2, A2-3, A2-4 and A2-5 Teicoplanin A2-1 (R = -CO(CH2)2(CH)2(CH2)4CH3) [CPD:C13587] Teicoplanin A2-2 (R = -CO(CH2)6CH(CH3)2) [CPD:C12046] Teicoplanin A2-3 (R = -CO(CH2)8CH3) [CPD:C13588] Teicoplanin A2-4 (R = -CO(CH2)6CH(CH3)CH2CH3) [CPD:C13610] Teicoplanin A2-5 (R = -CO(CH2)7CH(CH3)2) [CPD:C13612]

kcf:
ATOM        122
            1   C1y C    34.8580  -18.2292
            2   O2x O    36.0750  -18.8955
            3   C1y C    37.2712  -18.1682
            4   C1y C    37.2395  -16.7686
            5   C1y C    36.0224  -16.1023
            6   C1y C    34.8262  -16.8296
            7   C1y C    25.2700  -22.0500
            8   C8y C    33.6700  -21.4200
            9   C8y C    32.4800  -22.1200
            10  C8y C    34.8600  -22.0500
            11  C8x C    32.4800  -23.5200
            12  O2x O    31.2900  -21.4200
            13  C8x C    34.8600  -23.4500
            14  O2x O    36.1200  -21.3500
            15  C8y C    33.7400  -24.1500
            16  C8y C    30.1000  -22.1200
            17  C8y C    37.3100  -22.0500
            18  C1y C    33.7400  -26.3200
            19  C8y C    30.1000  -23.5200
            20  C8x C    28.8400  -21.4200
            21  C8y C    38.5000  -21.3500
            22  C8x C    37.3100  -23.3800
            23  C5x C    32.6200  -27.0200
            24  N1x N    35.0000  -26.9500
            25  C8x C    28.9100  -24.2200
            26  X   Cl   31.2900  -24.2200
            27  C8x C    27.7200  -22.1200
            28  C8x C    39.6900  -21.9800
            29  X   Cl   38.5000  -19.9500
            30  C8x C    38.5700  -24.0800
            31  N1x N    31.3600  -26.3200
            32  O5x O    32.6200  -28.4200
            33  C5x C    36.1900  -26.2500
            34  C8y C    27.7200  -23.5200
            35  C8y C    39.6900  -23.3800
            36  C1y C    30.2400  -27.0200
            37  C1y C    37.3800  -26.8800
            38  O5x O    36.1900  -24.8500
            39  C1y C    26.5300  -24.2900
            40  C1x C    40.9500  -24.0800
            41  C8y C    30.2400  -28.4200
            42  C5x C    28.9800  -26.3200
            43  N1x N    38.5700  -26.1800
            44  C1y C    26.5300  -26.3200
            45  O2a O    25.2700  -23.5900
            46  C1y C    40.9500  -26.1800
            47  C8x C    28.9800  -29.1200
            48  C8x C    31.4300  -29.1200
            49  N1x N    27.7900  -27.0200
            50  C5x C    39.7600  -26.8800
            51  C5x C    25.3400  -27.0900
            52  C8y C    28.9800  -30.5200
            53  C8x C    31.4300  -30.5200
            54  O5x O    39.7600  -28.2800
            55  N1x N    25.3400  -28.4200
            56  O5x O    24.0800  -26.3900
            57  C8y C    27.7900  -31.2200
            58  C8y C    30.2400  -31.2200
            59  C1y C    26.6000  -29.1200
            60  C8y C    26.6000  -30.5200
            61  C8y C    27.7900  -32.6200
            62  O1a O    30.2400  -32.6200
            63  C6a C    24.2900  -30.5200
            64  C8x C    25.4800  -31.2200
            65  C8x C    26.6700  -33.3200
            66  O2a O    29.0500  -33.3200
            67  O6a O    22.8900  -30.5200
            68  O6a O    24.2900  -31.9200
            69  C8y C    25.4800  -32.6200
            70  O1a O    24.2200  -33.3900
            71  C1y C    29.0500  -34.7200
            72  C8y C    37.3800  -28.2800
            73  C8x C    36.1900  -28.9800
            74  C8y C    36.1900  -30.3800
            75  C8x C    37.3800  -31.0800
            76  C8y C    38.5700  -30.3800
            77  C8x C    38.5700  -28.9800
            78  O1a O    35.0000  -31.0800
            79  O5x O    28.9800  -24.9200
            80  O2x O    39.7853  -31.0751
            81  C8y C    39.7911  -32.4797
            82  C8y C    38.5585  -33.1986
            83  C8x C    38.5646  -34.5985
            84  C8x C    39.7801  -35.2932
            85  C8y C    41.0128  -34.5743
            86  C8x C    41.0066  -33.1743
            87  O1a O    37.3438  -32.5044
            88  C1y C    42.2362  -35.2735
            89  C5x C    43.4231  -34.5811
            90  O5x O    44.6207  -35.2656
            91  N1x N    43.4253  -26.8751
            92  N1a N    42.2425  -36.6796
            93  O2a O    33.6386  -18.9704
            94  C1b C    38.4879  -18.8347
            95  N1b N    33.6125  -16.1646
            96  O1a O    39.6952  -18.1010
            97  O1a O    35.9906  -14.7013
            98  O1a O    38.4221  -16.0499
            99  R   R    32.4045  -16.8985
            100 O2x O    26.4824  -21.3500
            101 C1y C    26.4824  -19.9500
            102 C1y C    25.2700  -19.2500
            103 C1y C    24.0576  -19.9500
            104 C1y C    24.0576  -21.3500
            105 C1b C    27.6779  -19.2596
            106 O1a O    22.8621  -19.2596
            107 O1a O    25.2700  -17.8500
            108 N1b N    22.8621  -22.0404
            109 C5a C    22.8620  -23.4497
            110 C1a C    21.6706  -24.1378
            111 O5a O    24.0954  -24.1621
            112 O1a O    28.8653  -19.9451
            113 C1y C    27.8376  -35.4200
            114 C1y C    27.8376  -36.8200
            115 C1y C    29.0500  -37.5200
            116 C1y C    30.2624  -36.8200
            117 O2x O    30.2624  -35.4200
            118 O1a O    29.0500  -38.9200
            119 O1a O    26.6421  -34.7296
            120 C1b C    31.4579  -37.5104
            121 O1a O    26.6421  -37.5104
            122 O1a O    32.6453  -36.8249
BOND        135
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Up
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110  95  99 1
            111   7 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115 103 104 1
            116   7 104 1
            117 101 105 1 #Up
            118 103 106 1 #Up
            119 102 107 1 #Down
            120 104 108 1 #Down
            121 108 109 1
            122 109 110 1
            123 109 111 2
            124 105 112 1
            125  71 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129 116 117 1
            130  71 117 1
            131 115 118 1 #Up
            132 113 119 1 #Down
            133 116 120 1 #Down
            134 114 121 1 #Down
            135 120 122 1


entry: C13782
name: --- - Paxilline
formula: C27H33NO4
kcf:
ATOM        32
            1   C8x C     6.9548   -9.1479
            2   C8x C     6.9548  -10.5479
            3   C8x C     8.1672  -11.2479
            4   C8y C     9.3797  -10.5479
            5   C8y C     9.3797   -9.1479
            6   C8x C     8.1672   -8.4479
            7   N4x N    10.7112  -10.9805
            8   C8y C    11.5341   -9.8479
            9   C8y C    10.7112   -8.7153
            10  C1z C    12.8656   -9.4153
            11  C1y C    12.8656   -8.0153
            12  C1x C    11.5341   -7.5826
            13  C1z C    14.0780  -10.1153
            14  C1z C    15.2904   -9.4153
            15  C1x C    15.2904   -8.0153
            16  C1x C    14.0780   -7.3153
            17  C1x C    14.0780  -11.5153
            18  C1x C    15.2904  -12.2153
            19  C1y C    16.5029  -11.5153
            20  C2y C    16.5029  -10.1153
            21  O2x O    17.7153  -12.2153
            22  C1y C    18.9277  -11.5153
            23  C5x C    18.9277  -10.1153
            24  C2x C    17.7153   -9.4153
            25  C1a C    12.8800  -10.8267
            26  O1a O    16.5200   -8.7267
            27  C1d C    20.1593  -12.2264
            28  C1a C    14.0933   -8.7267
            29  O5x O    20.1492   -9.4099
            30  C1a C    21.3721  -11.5261
            31  C1a C    20.1593  -13.6267
            32  O1a O    21.3724  -12.9268
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14    9  12 1
            15   10  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   11  16 1
            20   13  17 1
            21   17  18 1
            22   18  19 1
            23   19  20 1
            24   14  20 1
            25   19  21 1
            26   21  22 1
            27   22  23 1
            28   23  24 1
            29   20  24 2
            30   10  25 1 #Down
            31   14  26 1 #Down
            32   22  27 1 #Up
            33   13  28 1 #Up
            34   23  29 2
            35   27  30 1
            36   27  31 1
            37   27  32 1


entry: C13783
name: --- - UCL 1684 - 6,10-Diaza-3(1,3)8,(1,4)-dibenzena-1,5(1,4)- diquinolinacyclodecaphane
formula: C34H30N4
kcf:
ATOM        38
            1   C8x C     7.0735   -9.3523
            2   C8x C     7.0735  -10.7535
            3   C8x C     8.2868  -11.4540
            4   C8y C     9.5001  -10.7535
            5   C8y C     9.5001   -9.3523
            6   C8x C     8.2868   -8.6518
            7   N5y N    10.7136  -11.4540 #+
            8   C8x C    11.9270  -10.7535
            9   C8x C    11.9270   -9.3523
            10  C8y C    10.7136   -8.6518
            11  N1x N    10.7136   -7.2508
            12  C1x C    11.6971   -6.2700
            13  C8y C    13.0983   -6.2700
            14  C8x C    13.7988   -7.4834
            15  C8x C    15.1999   -7.4834
            16  C8y C    15.9005   -6.2700
            17  C8x C    15.1999   -5.0567
            18  C8x C    13.7988   -5.0567
            19  C1x C    17.3016   -6.2700
            20  N1x N    18.2824   -7.2508
            21  C8y C    18.2824   -8.6518
            22  C8x C    17.0690   -9.3524
            23  C8x C    17.0690  -10.7536
            24  N5y N    18.2824  -11.4541 #+
            25  C8y C    19.4959  -10.7536
            26  C8y C    19.4959   -9.3524
            27  C8x C    20.7092  -11.4541
            28  C8x C    21.9225  -10.7536
            29  C8x C    21.9225   -9.3524
            30  C8x C    20.7092   -8.6518
            31  C1x C    11.5071  -12.8362
            32  C1x C    17.4426  -12.8363
            33  C8y C    13.3495  -12.8363
            34  C8x C    13.3495  -14.2367
            35  C8x C    14.5623  -14.9368
            36  C8x C    15.7750  -14.2366
            37  C8y C    15.7749  -12.8363
            38  C8x C    14.5622  -12.1361
BOND        44
            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   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   26  30 1
            35    7  31 1
            36   24  32 1
            37   31  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   33  38 1
            44   32  37 1


entry: C13784
name: --- - TRAM-34 - 1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole
formula: C22H17ClN2
kcf:
ATOM        25
            1   C1d C    14.3700  -10.1451
            2   C8y C    12.6434  -10.1043
            3   N4y N    16.2424  -10.1043
            4   C8y C    14.3700  -11.4108
            5   C8y C    14.3760   -8.9028
            6   C8y C    11.9668   -8.8443
            7   C8x C    11.9435  -11.3001
            8   C8x C    17.3507   -9.2993
            9   N5x N    16.6684  -11.4051
            10  C8x C    13.1860  -12.0934
            11  C8x C    15.5541  -12.0934
            12  C8x C    15.6008   -8.2028
            13  C8x C    13.1626   -8.2028
            14  C8x C    10.5785   -8.8795
            15  X   Cl   11.9493   -7.6311
            16  C8x C    10.5494  -11.2941
            17  C8x C    18.4648  -10.1043
            18  C8x C    18.0390  -11.4051
            19  C8x C    13.1860  -13.4583
            20  C8x C    15.5541  -13.4583
            21  C8x C    15.5951   -6.7912
            22  C8x C    13.1569   -6.7969
            23  C8x C     9.8671  -10.0750
            24  C8x C    14.3700  -14.1407
            25  C8x C    14.3700   -6.0912
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 2
            16    8  17 2
            17    9  18 2
            18   10  19 2
            19   11  20 1
            20   12  21 1
            21   13  22 2
            22   14  23 2
            23   19  24 1
            24   21  25 2
            25   16  23 1
            26   17  18 1
            27   20  24 2
            28   22  25 1


entry: C13785
name: --- - TRAM-3 - (2-Chlorophenyl)diphenylmethanol
formula: C19H15ClO
kcf:
ATOM        21
            1   C1d C    14.5231  -10.2532
            2   C8y C    12.7782  -10.2591
            3   C8y C    14.5231  -11.5324
            4   C8y C    14.5292   -8.9976
            5   C8y C    12.0944   -8.9857
            6   C8x C    12.0707  -11.4677
            7   C8x C    13.3265  -12.2223
            8   C8x C    15.7199  -12.2223
            9   C8x C    15.7671   -8.2902
            10  C8x C    13.3029   -8.2902
            11  C8x C    10.6912   -9.0213
            12  X   Cl   12.0772   -7.7596
            13  C8x C    10.6619  -11.4616
            14  C8x C    13.3265  -13.6018
            15  C8x C    15.7199  -13.6018
            16  C8x C    15.7613   -6.8636
            17  C8x C    13.2971   -6.8693
            18  C8x C     9.9722  -10.2295
            19  C8x C    14.5231  -14.2914
            20  C8x C    14.5231   -6.1562
            21  O1a O    15.9133  -10.2566
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 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   14  19 1
            19   16  20 2
            20   13  18 1
            21   15  19 2
            22   17  20 1
            23    1  21 1


entry: C13786
name: --- - Cetiedil
formula: C20H31NO2S
kcf:
ATOM        24
            1   C1x C    20.7975  -13.6548
            2   C1x C    20.7975  -15.0573
            3   C1x C    22.0150  -15.7585
            4   C1y C    23.2254  -15.0573
            5   C1x C    23.2254  -13.6548
            6   C1x C    22.0150  -12.9536
            7   C1c C    24.4312  -15.7514
            8   C7a C    25.6424  -15.0501
            9   O7a O    26.8536  -15.7442
            10  C1b C    28.0648  -15.0430
            11  C1b C    29.2760  -15.7373
            12  N1y N    30.4872  -15.0360
            13  C8y C    24.4329  -17.1538
            14  C8x C    23.2958  -17.9703
            15  S2x S    23.7310  -19.3051
            16  C8x C    25.1353  -19.3012
            17  C8x C    25.5633  -17.9640
            18  O7a O    25.6393  -13.6477
            19  C1x C    30.5019  -13.6446
            20  C1x C    31.6022  -12.7746
            21  C1x C    31.5835  -15.9181
            22  C1x C    32.9644  -13.0860
            23  C1x C    32.9515  -15.6115
            24  C1x C    33.5612  -14.3498
BOND        26
            1    11  12 1
            2     6   1 1
            3     7  13 1
            4    14  15 1
            5     4   7 1
            6     1   2 1
            7     7   8 1
            8    13  14 2
            9    15  16 1
            10   16  17 2
            11   17  13 1
            12    2   3 1
            13    8  18 2
            14    8   9 1
            15   12  19 1
            16    3   4 1
            17   19  20 1
            18    9  10 1
            19   12  21 1
            20    4   5 1
            21   20  22 1
            22   10  11 1
            23   21  23 1
            24    5   6 1
            25   22  24 1
            26   23  24 1


entry: C13787
name: --- - 17-Methyl-6Z-octadecenoic acid - 17-Methyl-6Z-octadecenoate
formula: C19H36O2
kcf:
ATOM        21
            1   O6a O     7.8003   -6.3153
            2   C6a C     9.0068   -5.6187
            3   C1b C    10.2131   -6.3153
            4   C1b C    11.4195   -5.6187
            5   C1b C    12.6260   -6.3153
            6   C1b C    13.8324   -5.6187
            7   C2b C    15.0388   -6.3153
            8   C1b C    17.7760   -5.6187
            9   C1b C    18.9824   -6.3153
            10  C1b C    20.1888   -5.6187
            11  C1b C    21.3952   -6.3153
            12  C1b C    22.6017   -5.6187
            13  C1b C    23.8081   -6.3153
            14  C1b C    25.0146   -5.6187
            15  C1b C    26.2210   -6.3153
            16  C1b C    27.4274   -5.6187
            17  C1c C    28.6339   -6.3153
            18  C1a C    29.8403   -5.6187
            19  C1a C    28.6339   -7.7082
            20  C2b C    16.5775   -6.3152
            21  O6a O     9.0068   -4.2256
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   17  19 1
            18    8  20 1
            19    7  20 2
            20    2  21 2


entry: C13788
name: --- - UCL 1608
formula: C30H31N
kcf:
ATOM        31
            1   C1z C    12.0123   -8.8702
            2   C8y C    10.8223   -8.1733
            3   C8y C    10.8315   -6.8041
            4   C8x C     9.6503   -6.1114
            5   C8x C     8.4598   -6.7881
            6   C8x C     8.4508   -8.1573
            7   C8x C     9.6320   -8.8500
            8   C8y C    13.1965   -6.8072
            9   C8y C    13.1860   -8.1763
            10  C8x C    14.3665   -8.8700
            11  C8x C    15.6042   -8.1946
            12  C8x C    15.5680   -6.8254
            13  C8x C    14.3875   -6.1317
            14  C1b C    12.6872  -10.0560
            15  C3b C    14.0603  -10.0560
            16  C3b C    14.7468  -11.2452
            17  C1b C    15.4334  -12.4343
            18  N1y N    16.8064  -12.4343
            19  C1x C    17.4073  -11.2047
            20  C1x C    18.7482  -10.8955
            21  C1x C    17.4112  -13.6746
            22  C1x C    19.8252  -11.7438
            23  C1x C    18.7529  -13.9775
            24  C1x C    19.8234  -13.1151
            25  C1b C    11.3141  -10.0560
            26  C8y C    11.3071  -11.4291
            27  C8x C    10.1147  -12.1096
            28  C8x C    10.1077  -13.4827
            29  C8x C    11.2933  -14.1752
            30  C8x C    12.4860  -13.4947
            31  C8x C    12.4928  -12.1216
BOND        35
            1     5   6 1
            2    14  15 1
            3     6   7 2
            4    15  16 3
            5     7   2 1
            6    16  17 1
            7     1   9 1
            8    17  18 1
            9     8   3 1
            10   18  19 1
            11   19  20 1
            12    2   1 1
            13   18  21 1
            14    2   3 2
            15   20  22 1
            16    3   4 1
            17   21  23 1
            18    8   9 2
            19   22  24 1
            20   23  24 1
            21    9  10 1
            22    1  25 1
            23   10  11 2
            24   25  26 1
            25   11  12 1
            26   12  13 2
            27   13   8 1
            28    4   5 2
            29    1  14 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  26 1


entry: C13789
name: --- - Trichomycin - Hachimycin
formula: C58H82N2O17(R1)(R2)
comment: Trichomycin A (R1=H, R2=OH) [CPD:C13450] Trichomycin B (R1=OH, R2=H) [CPD:C13451]
kcf:
ATOM        79
            1   C1y C     8.4765  -11.8785
            2   C1x C     9.6894  -11.1788
            3   C1z C    10.9022  -11.8785
            4   C1x C    12.1150  -11.1788
            5   C1y C    13.3278  -11.8785
            6   C1x C    14.5406  -11.1788
            7   C1y C    15.7535  -11.8785
            8   C1x C    16.9663  -11.1788
            9   C1y C    18.1791  -11.8785
            10  C1x C    19.3919  -11.1788
            11  C1y C    20.6047  -11.8785
            12  C1x C    21.8175  -11.1788
            13  C1y C    22.9837  -11.8785
            14  C1x C    24.1965  -11.1788
            15  C5x C    25.4093  -11.8785
            16  C1x C    26.6221  -11.1788
            17  C7x C    27.8348  -11.8785
            18  C1y C     8.4765  -13.2779
            19  O7x O    27.8348  -13.2779
            20  C1y C    29.0476  -13.9309
            21  C1y C     9.6894  -13.9776
            22  C1x C     9.6894  -15.3770
            23  C1y C    10.9022  -16.0767
            24  C2x C    12.1150  -15.3770
            25  C2x C    13.3278  -16.0767
            26  C2x C    14.5406  -15.3770
            27  C2x C    15.7535  -16.0767
            28  C2x C    16.9663  -15.3770
            29  C2x C    18.1791  -16.0767
            30  C2x C    19.3919  -15.3770
            31  C2x C    20.6047  -16.0767
            32  C2x C    21.8175  -15.3770
            33  C2x C    23.0303  -16.0767
            34  C2x C    24.1965  -15.3770
            35  C2x C    25.4093  -16.0767
            36  C2x C    26.6221  -15.3770
            37  C2x C    27.8348  -16.0767
            38  C6a C     7.2637  -13.9776
            39  O6a O     6.0509  -13.2779
            40  O6a O     7.2637  -15.3770
            41  O1a O     7.2637  -11.1788
            42  O2x O    10.9022  -13.2779
            43  O1a O    10.9022  -10.4791
            44  O1a O    13.3278  -13.2779
            45  O1a O    15.7535  -13.2779
            46  O1a O    20.6047  -13.2779
            47  O5x O    25.4093  -13.2779
            48  O7x O    29.0943  -11.1788
            49  C1c C    30.3071  -13.2779
            50  C1b C    31.5199  -13.9776
            51  C1a C    30.3071  -11.8785
            52  C1b C    32.7327  -13.2779
            53  C1c C    33.9455  -13.9776
            54  C1b C    35.1584  -13.2779
            55  C5a C    36.3712  -13.9776
            56  C8y C    37.5840  -13.2779
            57  C8x C    38.7968  -13.9776
            58  C8x C    40.0096  -13.2779
            59  C8y C    40.0096  -11.8785
            60  C8x C    38.7968  -11.1788
            61  C8x C    37.5840  -11.8785
            62  N1a N    41.2224  -11.1788
            63  O2a O    10.9022  -17.4761
            64  C1y C     9.6894  -18.1758
            65  O2x O     8.4765  -17.4761
            66  C1y C     7.2637  -18.1758
            67  C1y C     7.2637  -19.5752
            68  C1y C     8.4765  -20.2749
            69  C1y C     9.6894  -19.5752
            70  C1a C     6.0509  -17.4761
            71  N1a N     8.4765  -21.6742
            72  O1a O    10.9022  -20.2749
            73  O1a O     6.0509  -20.2749
            74  O5a O    36.3712  -15.3770
            75  O1a O    33.9455  -15.3770
            76  C1y C    29.0476  -15.3770
            77  C1a C    30.2605  -16.0767
            78  Z   R#   18.1791  -13.2779
            79  Z   R#   22.9837  -13.2779
BOND        82
            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    1  18 1
            18   17  19 1
            19   19  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   18  38 1
            38   38  39 1
            39   38  40 2
            40    1  41 1
            41    3  42 1
            42   42  21 1
            43    3  43 1
            44    5  44 1
            45    7  45 1
            46   11  46 1
            47   15  47 2
            48   17  48 2
            49   20  49 1
            50   49  50 1
            51   49  51 1
            52   50  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 2
            58   57  58 1
            59   58  59 2
            60   59  60 1
            61   60  61 2
            62   56  61 1
            63   59  62 1
            64   23  63 1
            65   64  63 1 #Up
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   68  71 1 #Up
            74   69  72 1 #Up
            75   67  73 1 #Down
            76   55  74 2
            77   53  75 1
            78   37  76 1
            79   20  76 1
            80   76  77 1
            81    9  78 1
            82   13  79 1


entry: C13790
name: --- - 2S-Hydroxytetradecanoic acid - 2S-Hydroxytetradecanoate
formula: C14H28O3
kcf:
ATOM        17
            1   O6a O     9.8467  -14.5600
            2   C6a C    11.0591  -13.8600
            3   C1c C    12.2716  -14.5600
            4   C1b C    13.4840  -13.8600
            5   C1b C    14.6964  -14.5600
            6   C1b C    15.9089  -13.8600
            7   C1b C    17.1213  -14.5600
            8   C1b C    18.3337  -13.8600
            9   C1b C    19.5462  -14.5600
            10  C1b C    20.7586  -13.8600
            11  C1b C    21.9711  -14.5600
            12  C1b C    23.1835  -13.8600
            13  C1b C    24.3959  -14.5600
            14  C1b C    25.6084  -13.8600
            15  C1a C    26.8208  -14.5600
            16  O6a O    11.0591  -12.4600
            17  O1a O    12.2716  -15.9600
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     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    2  16 2
            16    3  17 1 #Down


entry: C13791
formula: C18H34O3
name:
--- 
- (6R,7S)-6,7-Epoxyoctadecanoic acid
- 6R,7S-Epoxy-octadecanoic acid
- 6R,7S-Epoxy-octadecanoate

kcf:
ATOM        21
            1   O6a O     7.6889  -12.3318
            2   C6a C     8.9072  -11.6285
            3   C1b C    10.1253  -12.3318
            4   C1b C    11.3435  -11.6285
            5   C1b C    12.5618  -12.3318
            6   C1b C    13.7800  -11.6285
            7   C1y C    14.9983  -12.3318
            8   O6a O     8.9072  -10.2218
            9   C1y C    16.2624  -12.3318
            10  C1b C    17.4806  -11.6285
            11  C1b C    18.6988  -12.3318
            12  C1b C    19.9171  -11.6285
            13  C1b C    21.1353  -12.3318
            14  C1b C    22.3534  -11.6285
            15  C1b C    23.5717  -12.3318
            16  C1b C    24.7899  -11.6285
            17  C1b C    26.0081  -12.3318
            18  C1b C    27.2264  -11.6285
            19  C1b C    28.4617  -12.3318
            20  C1a C    29.6808  -11.6285
            21  O2x O    15.7267  -13.3933
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     7   6 1 #Down
            7     2   8 2
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    7   9 1
            20    7  21 1
            21    9  21 1


entry: C13792
formula: C17H32O3
name:
--- 
- 2-Methoxy-5Z-hexadecenoic acid
- 2-Methoxy-5Z-hexadecenoate
- (5Z)-2-Methoxyhexadecenoic acid

kcf:
ATOM        20
            1   O6a O     4.6834  -14.9401
            2   C6a C     5.9002  -14.2376
            3   C1c C     7.1170  -14.9401
            4   C1b C     8.3338  -14.2376
            5   C1b C     9.5506  -14.9401
            6   C2b C    10.7674  -14.2376
            7   O6a O     5.9002  -12.8326
            8   O2a O     7.1188  -16.3452
            9   C1a C     8.1023  -17.3287
            10  C2b C    12.1085  -14.2197
            11  C1b C    13.3238  -14.9214
            12  C1b C    14.5391  -14.2197
            13  C1b C    15.7543  -14.9214
            14  C1b C    16.9696  -14.2197
            15  C1b C    18.1848  -14.9214
            16  C1b C    19.4001  -14.2197
            17  C1b C    20.6154  -14.9214
            18  C1b C    21.8306  -14.2197
            19  C1b C    23.0459  -14.9214
            20  C1a C    24.2611  -14.2197
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    6  10 2


entry: C13793
name: --- - 3-Bromo-2Z-heptenoic acid - 3-Bromo-2Z-heptenoate - (2Z)-3-Bromoheptenoic acid
formula: C7H11BrO2
kcf:
ATOM        10
            1   O6a O    14.7001  -15.2600
            2   C6a C    15.9125  -14.5600
            3   C2b C    17.1249  -15.2600
            4   C2c C    18.3374  -14.5600
            5   C1b C    19.5498  -15.2600
            6   C1b C    20.7622  -14.5600
            7   C1b C    21.9747  -15.2600
            8   C1a C    23.1871  -14.5600
            9   O6a O    15.9125  -13.1600
            10  X   Br   18.3374  -13.1600
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     4  10 1


entry: C13794
name: --- - Pitrazepin
formula: C19H19N5
kcf:
ATOM        24
            1   N4y N    14.2429  -10.0816
            2   C8y C    12.8353  -10.0823
            3   N5x N    12.4011  -11.4214
            4   N5x N    13.5404  -12.2480
            5   C8y C    14.6787  -11.4200
            6   C8y C    14.9383   -9.0926
            7   C8y C    11.9881   -9.1103
            8   C8y C    14.9441   -7.7623
            9   C8x C    16.0972   -9.7666
            10  C8y C    11.9827   -7.7328
            11  C8x C    10.7701   -9.7724
            12  C1x C    13.4070   -6.7866
            13  C8x C    16.1091   -7.1001
            14  C8x C    17.2619   -9.1045
            15  C8x C    10.8528   -6.9996
            16  C8x C     9.5876   -9.0453
            17  C8x C    17.2677   -7.7623
            18  C8x C     9.5822   -7.6619
            19  N1y N    16.0385  -11.7821
            20  C1x C    16.4065  -13.1474
            21  C1x C    17.7582  -13.5075
            22  N1x N    18.7460  -12.5168
            23  C1x C    18.3779  -11.1515
            24  C1x C    17.0261  -10.7915
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   6 1
            6     2   7 1
            7     6   8 2
            8     6   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 2
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   10  12 1
            19   14  17 1
            20   16  18 2
            21    5   1 1
            22    5  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   19  24 1


entry: C13795
name: --- - 2S-Amino-tridecanoic acid - 2S-Amino-tridecanoate - (S)-2-Aminotridecanoic acid
formula: C13H27NO2
kcf:
ATOM        16
            1   O6a O     5.1800  -12.2267
            2   C6a C     6.3924  -11.5267
            3   C1c C     7.6049  -12.2267
            4   C1b C     8.8173  -11.5267
            5   C1b C    10.0297  -12.2267
            6   C1b C    11.2422  -11.5267
            7   C1b C    12.4546  -12.2267
            8   C1b C    13.6670  -11.5267
            9   C1b C    14.8795  -12.2267
            10  C1b C    16.0919  -11.5267
            11  C1b C    17.3044  -12.2267
            12  C1b C    18.5168  -11.5267
            13  C1b C    19.7292  -12.2267
            14  C1a C    20.9417  -11.5267
            15  O6a O     6.3924  -10.1267
            16  N1a N     7.6049  -13.6267
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    2  15 2
            15    3  16 1 #Down


entry: C13796
name: --- - SR95531
formula: C15H17N3O3
kcf:
ATOM        21
            1   C8y C     9.5962   -8.2947
            2   C8x C    10.2910   -9.5071
            3   C8x C    11.6883   -9.5115
            4   C8y C    12.3909   -8.3036
            5   C8x C    11.6961   -7.0912
            6   C8x C    10.2986   -7.0868
            7   C8y C    13.7899   -8.3027
            8   N5x N    14.4881   -9.5207
            9   N4y N    15.8917   -9.5251
            10  C8y C    16.5975   -8.3118
            11  C8x C    15.8995   -7.0938
            12  C8x C    14.4957   -7.0893
            13  C1b C    16.5797  -10.7336
            14  C1b C    17.9765  -10.7336
            15  C1b C    18.6712  -11.9460
            16  C6a C    20.0679  -11.9460
            17  O6a O    20.7628  -13.1584
            18  O2a O     8.1924   -8.2901
            19  N2a N    18.0013   -8.3162
            20  O6a O    20.7718  -10.7314
            21  C1a C     7.4944   -7.0722
BOND        22
            1     9  10 1
            2    10  11 1
            3    11  12 2
            4    12   7 1
            5     4   7 1
            6     6   1 1
            7     9  13 1
            8    13  14 1
            9     1   2 2
            10   14  15 1
            11    2   3 1
            12   15  16 1
            13    3   4 2
            14   16  17 1
            15    4   5 1
            16    1  18 1
            17    5   6 2
            18   10  19 2
            19    7   8 2
            20   16  20 2
            21    8   9 1
            22   18  21 1


entry: C13797
name: --- - RU 5135
formula: C18H28N2O2
kcf:
ATOM        22
            1   C1y C    15.9070   -9.8770
            2   C1y C    14.7354  -10.5531
            3   C1z C    15.9070   -8.5248
            4   C1x C    18.2499   -9.8770
            5   C1y C    13.5697   -9.8770
            6   C1x C    14.7296  -11.9053
            7   N2x N    17.0901   -7.8487
            8   C1x C    14.7354   -7.8487
            9   C1a C    15.9010   -6.9407
            10  C2y C    18.2499   -8.5248
            11  C1z C    12.3865  -10.5531
            12  C5x C    13.5697   -8.5248
            13  C1x C    13.5697  -12.5814
            14  C1y C    12.3865  -11.9053
            15  C1x C    11.2209   -9.8770
            16  C1a C    12.3749   -9.2009
            17  C1x C    11.2209  -12.5814
            18  C1x C    10.0494  -10.5531
            19  C1y C    10.0494  -11.9053
            20  O1a O     8.8662  -12.5814
            21  O5x O    12.3560   -7.8256
            22  N1a N    19.4481   -7.8365
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 1
            14   11  15 1
            15   11  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1 #Up
            20    7  10 2
            21    8  12 1
            22   13  14 1
            23   18  19 1
            24   12  21 2
            25   10  22 1


entry: C13798
name: --- - 8-(5-Hexyl-furan-2-yl)-octanoic acid - 8-(5-Hexyl-furan-2-yl)-octanoate
formula: C18H30O3
kcf:
ATOM        21
            1   O6a O     3.7800  -12.9267
            2   C6a C     4.9924  -12.2267
            3   C1b C     6.2049  -12.9267
            4   C1b C     7.4173  -12.2267
            5   C1b C     8.6297  -12.9267
            6   C1b C     9.8422  -12.2267
            7   C1b C    11.0546  -12.9267
            8   C1b C    12.2670  -12.2267
            9   C1b C    13.4795  -12.9267
            10  C8y C    14.6919  -12.2267
            11  O2x O    15.9044  -12.9267
            12  C8y C    17.1168  -12.2267
            13  C1b C    18.3292  -12.9267
            14  C1b C    19.5417  -12.2267
            15  C1b C    20.7541  -12.9267
            16  C1b C    21.9665  -12.2267
            17  C1b C    23.1790  -12.9267
            18  C1a C    24.3914  -12.2267
            19  O6a O     4.9924  -10.8267
            20  C8x C    16.7533  -10.8733
            21  C8x C    15.0733  -10.8733
BOND        21
            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    2  19 2
            19   12  20 2
            20   10  21 2
            21   21  20 1


entry: C13799
name: --- - (+)-Hydrastine
formula: C21H21NO6
kcf:
ATOM        28
            1   C1y C    15.8382   -9.9506
            2   C8y C    14.5054  -10.3836
            3   C1y C    15.8090   -8.5595
            4   O7x O    16.6618  -11.0844
            5   C8y C    14.4996  -11.7865
            6   C8x C    13.2943   -9.6757
            7   C8y C    14.5921   -7.8527
            8   N1y N    17.0247   -7.8644
            9   C7x C    15.8322  -12.2185
            10  C8y C    13.2943  -12.4759
            11  C8x C    12.0784  -10.3836
            12  C8y C    14.5979   -6.4556
            13  C8x C    13.3939   -8.5536
            14  C1x C    17.0305   -6.4615
            15  C1a C    18.2289   -8.5595
            16  C8y C    12.0784  -11.7807
            17  O2a O    13.2943  -13.8612
            18  C8x C    13.3939   -5.7535
            19  C1x C    15.8207   -5.7594
            20  C8y C    12.1839   -7.8527
            21  O2a O    10.8686  -12.4699
            22  C1a C    12.0784  -14.5634
            23  C8y C    12.1839   -6.4498
            24  O2x O    10.8454   -8.2787
            25  O2x O    10.8511   -6.0109
            26  C1x C    10.0275   -7.1448
            27  C1a C    10.8630  -13.8626
            28  O7x O    16.2532  -13.5512
BOND        32
            1     1   3 1
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 2
            10    7  12 2
            11    7  13 1
            12    8  14 1
            13    8  15 1
            14   10  16 2
            15   10  17 1
            16   12  18 1
            17   12  19 1
            18   13  20 2
            19   16  21 1
            20   17  22 1
            21   18  23 2
            22   20  24 1
            23   23  25 1
            24   24  26 1
            25    5   9 1
            26   11  16 1
            27   14  19 1
            28   20  23 1
            29   25  26 1
            30   21  27 1
            31    1   2 1
            32    9  28 2


entry: C13800
formula: C18H31NO4
name:
--- 
- 10-Nitro-9Z,12Z-octadecadienoic acid
- 10-Nitro-9Z,12Z-octadecadienoate
- (9Z,12Z)-10-Nitrooctadeca-9,12-dienoic acid

kcf:
ATOM        23
            1   C2b C     5.7792  -11.0292
            2   C1b C     6.4917  -11.4375
            3   C1b C     7.2042  -11.0250
            4   C1b C     7.9167  -11.4333
            5   C1b C     8.6292  -11.0208
            6   C1a C     9.3417  -11.4292
            7   C2c C     3.5292  -11.0333
            8   C1b C     4.2417  -11.4417
            9   C2b C     4.9542  -11.0292
            10  O6a O    -3.7083  -11.4625
            11  C6a C    -2.9958  -11.0500
            12  C1b C    -2.2833  -11.4583
            13  C1b C    -1.5708  -11.0458
            14  C1b C    -0.8583  -11.4542
            15  C1b C    -0.1458  -11.0417
            16  C1b C     0.5667  -11.4500
            17  C1b C     1.2792  -11.0375
            18  C1b C     1.9917  -11.4458
            19  C2b C     2.7042  -11.0333
            20  O6a O    -2.9976  -10.2250
            21  N2b N     3.7414  -10.2361 #+
            22  O0  O     4.5380  -10.0213 #-
            23  O3a O     3.1571   -9.6537
BOND        22
            1    12  13 1
            2     3   4 1
            3    13  14 1
            4     7   8 1
            5    14  15 1
            6    15  16 1
            7     8   9 1
            8    16  17 1
            9     4   5 1
            10   17  18 1
            11    2   3 1
            12   18  19 1
            13   10  11 1
            14   11  20 2
            15   19   7 2
            16    9   1 2
            17    5   6 1
            18    7  21 1
            19   11  12 1
            20   21  22 1
            21    1   2 1
            22   21  23 2


entry: C13802
name: --- - Prostaglandin D3
formula: C20H30O5
kcf:
ATOM        25
            1   C1y C    15.1044  -13.3528
            2   C1y C    15.0990  -14.7461
            3   C1y C    13.8036  -12.8730
            4   C1b C    16.2723  -12.2254
            5   C5x C    13.7052  -15.1161
            6   C2b C    16.2492  -15.4342
            7   C1x C    12.9363  -13.9599
            8   O1a O    13.4220  -11.5201
            9   C2b C    17.5095  -12.8324
            10  O5x O    13.2138  -16.4343
            11  C2b C    17.4460  -14.7345
            12  C2b C    18.8914  -12.8324
            13  C1c C    18.6484  -15.4110
            14  C1b C    20.0880  -12.1329
            15  C1b C    19.8452  -14.7173
            16  O1a O    18.6427  -16.8159
            17  C1b C    21.2907  -12.6400
            18  C2b C    21.0536  -15.4052
            19  C1b C    22.4816  -11.9346
            20  C6a C    23.6842  -12.4418
            21  O6a O    24.8810  -11.7364
            22  O6a O    23.6959  -13.8235
            23  C2b C    22.4467  -15.4000
            24  C1b C    23.7067  -14.5600
            25  C1a C    24.9200  -15.2600
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22    5   7 1
            23   18  23 2
            24   23  24 1
            25   24  25 1


entry: C13803
name: --- - Alphaxolone
formula: C21H32O3
kcf:
ATOM        24
            1   C1x C     9.6600  -11.9467
            2   C1y C     9.6600  -13.3467
            3   C1x C    10.8724  -14.0467
            4   C1y C    12.0849  -13.3467
            5   C1z C    12.0849  -11.9467
            6   C1x C    10.8724  -11.2467
            7   C1x C    13.2973  -14.0467
            8   C1x C    14.5097  -13.3467
            9   C1y C    14.5097  -11.9467
            10  C1y C    13.2973  -11.2467
            11  C1y C    15.7222  -11.2467
            12  C1z C    15.7222   -9.8467
            13  C1x C    14.5097   -9.1467
            14  C5x C    13.2973   -9.8467
            15  C1x C    18.1470  -11.2467
            16  C1x C    18.1470   -9.8467
            17  C1y C    16.9346   -9.1467
            18  O1a O     8.4476  -14.0467
            19  C1a C    12.0867  -10.5467
            20  C1a C    15.7267   -8.4467
            21  O5x O    12.0869   -9.1478
            22  C5a C    16.9346   -7.7467
            23  O5a O    18.1511   -7.0443
            24  C1a C    15.7262   -7.0490
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   14  21 2
            25   17  22 1
            26   22  23 2
            27   22  24 1


entry: C13804
name: --- - ORG 20599
formula: C25H40ClNO3
kcf:
ATOM        30
            1   C1y C    10.6062  -10.1965
            2   C1y C    10.6062  -11.5621
            3   C1x C    11.7889  -12.2449
            4   C1y C    12.9715  -11.5621
            5   C1z C    12.9715  -10.1965
            6   C1x C    11.7889   -9.5137
            7   C1x C    14.1541  -12.2449
            8   C1x C    15.3368  -11.5621
            9   C1y C    15.3368  -10.1965
            10  C1y C    14.1541   -9.5137
            11  C1y C    16.5195   -9.5137
            12  C1z C    16.5195   -8.1481
            13  C1x C    15.3368   -7.4653
            14  C1x C    14.1541   -8.1481
            15  C1x C    18.8848   -9.5137
            16  C1x C    18.8848   -8.1481
            17  C1y C    17.7021   -7.4653
            18  N1y N     9.4236   -9.5137
            19  C1a C    12.9733   -8.8309
            20  O1a O     9.4236  -12.2449
            21  C1a C    16.5238   -6.7825
            22  C5a C    17.7021   -6.0997
            23  C1b C    18.8887   -5.4146
            24  O5a O    16.5235   -5.4192
            25  X   Cl   18.8887   -4.0513
            26  C1x C     9.4236   -8.1200
            27  C1x C     8.2112   -7.4200
            28  O2x O     6.9987   -8.1199
            29  C1x C     6.9987   -9.5136
            30  C1x C     8.2111  -10.2137
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    1  18 1 #Up
            22    5  19 1 #Up
            23    2  20 1 #Down
            24   12  21 1 #Up
            25   17  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   18  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   18  30 1


entry: C13805
name: --- - N-Butyl-beta-carboline-3-carboxylate
formula: C16H16N2O2
kcf:
ATOM        20
            1   C8x C     8.1230   -7.6575
            2   C8x C     8.1230   -9.0581
            3   C8x C     9.3359   -9.7584
            4   C8y C    10.5488   -9.0581
            5   C8y C    10.5488   -7.6575
            6   C8x C     9.3359   -6.9572
            7   C8y C    11.8809   -9.4909
            8   C8y C    12.7042   -8.3578
            9   N4x N    11.8809   -7.2248
            10  C8x C    12.4507  -10.7705
            11  C8y C    13.8436  -10.9168
            12  N5x N    14.6668   -9.7838
            13  C8x C    14.0972   -8.5042
            14  C7a C    14.4199  -12.2118
            15  O7a O    15.8206  -12.3592
            16  O7a O    13.5884  -13.3557
            17  C1b C    16.6395  -11.2325
            18  C1b C    18.0149  -11.3775
            19  C1b C    18.8335  -10.2520
            20  C1a C    20.2092  -10.3973
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
            16   11  14 1
            17   14  15 1
            18   14  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1


entry: C13806
name: --- - Philanthotoxin 343
formula: C23H41N5O3
kcf:
ATOM        31
            1   C1a C     2.0344  -11.9398
            2   C1b C     3.2462  -11.2382
            3   C1b C     4.4581  -11.9326
            4   C5a C     5.6699  -11.2311
            5   N1b N     6.8817  -11.9255
            6   C1c C     8.0935  -11.2239
            7   C5a C     9.3053  -11.9185
            8   N1b N    10.5172  -11.2170
            9   C1b C    11.7290  -11.9114
            10  C1b C    12.9408  -11.2098
            11  C1b C    14.1526  -11.9042
            12  N1b N    15.3644  -11.2027
            13  C1b C    16.5762  -11.8973
            14  C1b C    17.7881  -11.1957
            15  C1b C    18.9999  -11.8901
            16  C1b C    20.2117  -11.1885
            17  N1b N    21.4235  -11.8830
            18  C1b C    22.6353  -11.1814
            19  C1b C    23.8471  -11.8760
            20  C1b C    25.0590  -11.1744
            21  N1a N    26.2708  -11.8760
            22  O5a O     5.6668   -9.8279
            23  O5a O     9.3084  -13.3217
            24  C1b C     8.0905   -9.8208
            25  C8y C     9.3040   -9.1166
            26  C8x C    10.5132   -9.8186
            27  C8x C    11.7269   -9.1144
            28  C8y C    11.7239   -7.7113
            29  C8x C    10.5071   -7.0122
            30  C8x C     9.2936   -7.7165
            31  O1a O    12.9376   -7.0070
BOND        31
            1    15  16 1
            2    16  17 1
            3     8   9 1
            4    17  18 1
            5     4   5 1
            6    18  19 1
            7     9  10 1
            8    19  20 1
            9     2   3 1
            10   20  21 1
            11   10  11 1
            12    4  22 2
            13    5   6 1
            14    7  23 2
            15   11  12 1
            16    6  24 1 #Up
            17    1   2 1
            18   24  25 1
            19   12  13 1
            20    6   7 1
            21   13  14 1
            22    3   4 1
            23   14  15 1
            24   25  26 2
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  25 1
            30    7   8 1
            31   28  31 1


entry: C13807
formula: C20H32O5
name:
--- 
- Levuglandin E2
- LGE2
- 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid
- 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate

kcf:
ATOM        25
            1   C1c C     7.5119  -12.9242
            2   C2b C     8.7241  -13.6241
            3   C2b C     9.9363  -12.9242
            4   C1c C    11.1485  -13.6241
            5   C1b C    12.3608  -12.9242
            6   C1b C    13.5730  -13.6241
            7   C1b C    14.7852  -12.9242
            8   C1b C    15.9974  -13.6241
            9   C1a C    17.2096  -12.9242
            10  O1a O    11.1485  -15.0238
            11  C1c C     7.5119  -11.5245
            12  C4a C     6.2988  -13.6241
            13  C5a C     6.2988  -10.8246
            14  C1a C     5.0857  -11.5245
            15  O5a O     6.2988   -9.4249
            16  C1b C     8.7261  -10.8259
            17  C2b C     9.9393  -11.5259
            18  C2b C    11.3392  -11.5259
            19  O4a O     5.0886  -12.9249
            20  C1b C    12.5533  -10.8267
            21  C1b C    13.7667  -11.5267
            22  C1b C    14.9800  -10.8267
            23  C6a C    16.1933  -11.5267
            24  O6a O    17.4067  -10.8267
            25  O6a O    16.1933  -12.6933
BOND        24
            1     1   2 1 #Up
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Down
            10    1  11 1
            11    1  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15   11  16 1 #Down
            16   16  17 1
            17   17  18 2
            18   12  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2


entry: C13808
formula: C20H32O5
name:
--- 
- Levuglandin D2
- LGD2
- 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid
- 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate

kcf:
ATOM        25
            1   C1c C    10.9750  -11.5251
            2   C2b C    12.1961  -12.2301
            3   C2b C    13.4172  -11.5251
            4   C1c C    14.6383  -12.2301
            5   C1b C    15.8595  -11.5251
            6   C1b C    17.0805  -12.2301
            7   C1b C    18.3016  -11.5251
            8   C1b C    19.5227  -12.2301
            9   C1a C    20.7438  -11.5251
            10  O1a O    14.6383  -13.6401
            11  C1c C    10.9750  -10.1151
            12  C5a C     9.7530  -12.2301
            13  C4a C     9.7530   -9.4100
            14  O4a O     9.7530   -8.0001
            15  C1b C    12.1982   -9.4113
            16  C2b C    13.4203  -10.1165
            17  C2b C    14.8304  -10.1165
            18  C1a C     8.5340  -11.5258
            19  C1b C    16.0534   -9.4121
            20  C1b C    17.2757  -10.1173
            21  C1b C    18.4979   -9.4121
            22  C6a C    19.7201  -10.1173
            23  O6a O    20.9424   -9.4121
            24  O6a O    19.7201  -11.2925
            25  O5a O     9.7526  -13.6278
BOND        24
            1     1   2 1 #Up
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Down
            10    1  11 1
            11    1  12 1
            12   11  13 1
            13   13  14 2
            14   11  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   12  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   12  25 2


entry: C13809
name: --- - 9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid - 8-Isoprostaglandin F2alpha - 8-Isoprostane
formula: C20H34O5
kcf:
ATOM        25
            1   C1y C    23.6405  -23.6672
            2   C2b C    24.8149  -24.3719
            3   C2b C    26.0365  -23.6672
            4   C1c C    27.2580  -24.3719
            5   C1b C    28.4794  -23.6672
            6   C1b C    29.7010  -24.3719
            7   C1b C    30.9224  -23.6672
            8   C1b C    32.1439  -24.3719
            9   C1a C    33.3655  -23.6672
            10  O1a O    27.2580  -25.7814
            11  C1y C    23.6405  -22.3048
            12  C1b C    24.9090  -21.6001
            13  C2b C    26.1304  -22.3048
            14  C2b C    27.5398  -22.3048
            15  C1b C    28.7613  -21.6001
            16  C1b C    29.9829  -22.3048
            17  C1b C    31.2513  -21.6001
            18  C6a C    32.4728  -22.3048
            19  O6a O    33.6943  -21.6001
            20  O6a O    32.4728  -23.4793
            21  C1y C    22.2780  -21.8820
            22  C1x C    21.4793  -23.0095
            23  C1y C    22.2780  -24.1371
            24  O1a O    21.8256  -20.5472
            25  O1a O    21.8464  -25.4787
BOND        25
            1     1   2 1 #Up
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Down
            10   11  12 1 #Up
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   18  20 2
            19    1  11 1
            20   11  21 1
            21   21  22 1
            22   22  23 1
            23    1  23 1
            24   21  24 1 #Down
            25   23  25 1 #Down


entry: C13810
name: --- - Clavulone I
formula: C25H34O7
kcf:
ATOM        32
            1   C2b C    12.7204  -10.3750
            2   C2b C    14.1378  -10.3750
            3   C1c C    15.3673   -9.6481
            4   C1b C    16.5908  -10.3568
            5   C1b C    17.8266   -9.6421
            6   C2b C    11.4759   -9.6396
            7   C2y C    10.2342  -10.5102
            8   C1z C    10.2281  -11.9542
            9   C5x C     8.8633  -10.0733
            10  C2x C     8.8813  -12.3969
            11  C1b C    11.3763  -12.8993
            12  C2x C     8.0258  -11.2441
            13  C2b C    12.6140  -12.1896
            14  O5x O     8.4085   -8.7043
            15  O7a O    15.3609   -8.2083
            16  C2b C    14.0266  -12.1867
            17  C1b C    15.2308  -12.8814
            18  C1b C    16.4350  -12.1867
            19  C1b C    17.6393  -12.8814
            20  C1b C    18.8435  -12.1867
            21  C1a C    20.0479  -12.8814
            22  C7a C    19.0314  -10.3572
            23  O7a O    20.2556   -9.6510
            24  O7a O    19.0314  -11.6284
            25  C1a C    21.4798  -10.3571
            26  O7a O    10.2341  -13.3873
            27  C7a C    10.2341  -14.7120
            28  C1a C     9.1469  -15.3744
            29  O7a O    11.4161  -15.3744
            30  C7a C    15.3438   -6.9055
            31  C1a C    14.2481   -6.2582
            32  O7a O    16.5170   -6.2283
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9     8  11 1
            10    9  12 1
            11   11  13 1
            12   10  12 2
            13    6   7 2
            14    9  14 2
            15    3  15 1 #Down
            16   13  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    5  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26    8  26 1 #Up
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   15  30 1
            31   30  31 1
            32   30  32 2


