# compounds

entry: C07552
name: --- - Aldrin
formula: C12H8Cl6
kcf:
ATOM        18
            1   C1z C     0.1690   -0.4448
            2   C1y C    -0.4966   -0.8276
            3   C1z C     0.9724    0.7828
            4   C2y C     0.8345   -0.8276
            5   X   Cl    0.1724   -1.1483
            6   C1y C    -0.4966   -0.0621
            7   C1y C    -1.1586   -0.4448
            8   C1z C     0.1690    0.3207
            9   X   Cl    1.7862    1.0552
            10  X   Cl    1.0138    1.6759
            11  C2y C     0.8345   -0.0621
            12  X   Cl    1.2172   -1.4931
            13  C1y C    -1.1586    0.3207
            14  C1x C    -1.8966    0.7103
            15  C2x C    -1.8241   -0.8276
            16  X   Cl    0.1966    1.0172
            17  X   Cl    1.4966    0.3207
            18  C2x C    -1.8241   -0.0621
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 2
            11    4  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Down
            16   11  17 1
            17   13  18 1
            18    6   8 1
            19    8  11 1
            20   13  14 1
            21   15  18 2


entry: C07553
name: --- - Vecuronium
formula: C34H57N2O4
kcf:
ATOM        40
            1   C1z C    26.7149  -17.7725
            2   C1y C    26.7675  -19.1285
            3   C1y C    27.9015  -17.1061
            4   C1x C    25.5518  -17.0770
            5   C1a C    26.7443  -16.4749
            6   C1y C    25.5284  -19.8008
            7   C1x C    29.0530  -19.0877
            8   C1y C    29.0706  -17.8016
            9   O7a O    27.9134  -15.4463
            10  C1x C    24.3652  -17.7550
            11  C1y C    24.3535  -19.1111
            12  C1x C    25.5284  -21.1626
            13  N2y N    30.2571  -17.1295 #+
            14  C7a C    26.7385  -14.7451
            15  C1z C    23.1670  -19.7832
            16  C1x C    24.3418  -21.8406
            17  C1x C    31.4261  -17.8309
            18  C1x C    30.2688  -15.7735
            19  C1a C    30.2629  -18.7487
            20  C1a C    25.5462  -15.4172
            21  O7a O    26.7561  -13.3831
            22  C1y C    23.1612  -21.1568
            23  C1x C    21.9864  -19.1051
            24  C1a C    23.1555  -18.4739
            25  C1x C    32.6126  -17.1646
            26  C1x C    31.4554  -15.1012
            27  C1x C    21.9864  -21.8349
            28  C1y C    20.8115  -19.7832
            29  C1x C    32.6302  -15.8026
            30  C1y C    20.8115  -21.1568
            31  N1y N    19.4846  -18.9005
            32  O7a O    19.6250  -21.8349
            33  C1x C    19.4905  -17.5445
            34  C1x C    18.3097  -19.5845
            35  C7a C    19.6250  -23.1967
            36  C1x C    18.3097  -16.8607
            37  C1x C    17.1291  -18.9065
            38  C1a C    18.4442  -23.8805
            39  O7a O    20.8115  -23.8805
            40  C1x C    17.1349  -17.5445
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    7   8 1
            41   10  11 1
            42   16  22 1
            43   26  29 1
            44   28  30 1
            45   37  40 1


entry: C07554
name: --- - Pipecuronium
formula: C35H62N4O4
kcf:
ATOM        43
            1   C1y C    26.3949  -19.5881
            2   C1y C    25.2172  -20.2702
            3   C1z C    26.4125  -18.2294
            4   C1x C    28.7565  -19.6171
            5   C1y C    24.0452  -19.5705
            6   C1x C    25.2172  -21.6346
            7   C1y C    27.6019  -17.5647
            8   C1x C    25.2403  -17.5356
            9   C1a C    26.4416  -16.9292
            10  C1y C    28.7739  -18.2586
            11  C1z C    22.7856  -20.2528
            12  C1x C    24.0567  -18.2120
            13  C1x C    24.0335  -22.3110
            14  O7a O    27.6836  -15.9028
            15  N1y N    29.9635  -17.5880
            16  C1y C    22.8498  -21.6289
            17  C1x C    21.6719  -19.5647
            18  C1a C    22.8439  -18.9350
            19  C7a C    26.5057  -15.1973
            20  C1x C    31.1355  -18.2877
            21  C1x C    29.9750  -16.2295
            22  C1x C    21.6719  -22.3052
            23  C1y C    20.4942  -20.2528
            24  C1a C    25.3162  -15.8737
            25  O7a O    26.5232  -13.8329
            26  C1x C    32.3308  -17.6230
            27  C1x C    31.1646  -15.5531
            28  C1y C    20.4942  -21.6289
            29  N1y N    19.1646  -19.3606
            30  N2y N    32.3482  -16.2586 #+
            31  O7a O    19.3046  -22.3052
            32  C1x C    19.1705  -18.0019
            33  C1x C    17.9809  -20.0544
            34  C7a C    19.3046  -23.6697
            35  C1x C    17.9809  -17.3198
            36  C1x C    16.7972  -19.3664
            37  C1a C    18.1152  -24.3577
            38  O7a O    20.4942  -24.3577
            39  N2y N    16.8032  -18.0019 #+
            40  C1a C    15.5842  -17.2958
            41  C1a C    15.5907  -18.7019
            42  C1a C    33.7814  -15.5740
            43  C1a C    33.7707  -16.9586
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1 #Up
            29   26  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7  10 1
            40    8  12 1
            41   13  16 1
            42   23  28 1
            43   27  30 1
            44   36  39 1
            45   39  40 1
            46   39  41 1
            47   30  42 1
            48   30  43 1


entry: C07555
name: --- - 4-Nitroanisole - p-Nitroanisole
formula: C7H7NO3
kcf:
ATOM        11
            1   C8y C    -0.0586   -0.5793
            2   C8x C    -0.7345   -0.1828
            3   C8x C     0.6310   -0.1966
            4   N2b N    -0.0655   -1.3724 #+
            5   C8x C    -0.7276    0.6103
            6   C8x C     0.6414    0.5931
            7   O3a O     0.7103   -1.8724
            8   O0  O    -0.9690   -1.9517 #-
            9   C8y C    -0.0414    0.9931
            10  O2a O    -0.0345    1.7862
            11  C1a C     0.6517    2.1724
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1


entry: C07556
name: --- - Rocuronium
formula: C32H53N2O4
kcf:
ATOM        38
            1   N2y N    31.1690  -18.0699 #+
            2   C1y C    30.0007  -18.7359
            3   C1x C    32.3608  -18.7533
            4   C1x C    31.4553  -16.7262
            5   C1b C    31.1807  -19.6705
            6   C1y C    28.8439  -18.0465
            7   C1x C    30.0531  -20.0095
            8   C1x C    33.3773  -17.8420
            9   C1x C    32.8223  -16.5860
            10  C2b C    32.5653  -20.4592
            11  C1z C    27.6697  -18.7065
            12  O7a O    28.9198  -16.3351
            13  C1y C    27.6522  -20.0502
            14  C2a C    32.5770  -22.0598
            15  C1x C    26.5188  -18.0172
            16  C1a C    27.6990  -17.4156
            17  C7a C    27.7632  -15.6398
            18  C1y C    26.4955  -20.7162
            19  C1x C    25.3446  -18.6891
            20  C1a C    26.5830  -16.3058
            21  O7a O    27.7807  -14.2904
            22  C1y C    25.3329  -20.0327
            23  C1x C    26.4955  -22.0598
            24  C1z C    24.1587  -20.6987
            25  C1x C    25.3212  -22.7317
            26  C1y C    24.1528  -22.0540
            27  C1x C    22.9902  -20.0268
            28  C1a C    24.2171  -19.4018
            29  C1x C    22.9902  -22.7258
            30  C1y C    21.8277  -20.6987
            31  C1y C    21.8277  -22.0540
            32  N1y N    20.5191  -19.8225
            33  O1a O    20.6535  -22.7258
            34  C1x C    20.5191  -18.4787
            35  C1x C    19.3508  -20.5002
            36  C1x C    19.3508  -17.8010
            37  C1x C    18.1823  -19.8283
            38  O2x O    18.1883  -18.4787
BOND        43
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   24  28 1 #Up
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   30  32 1 #Up
            32   31  33 1 #Down
            33   32  34 1
            34   32  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38    8   9 1
            39   11  13 1
            40   19  22 1
            41   25  26 1
            42   30  31 1
            43   37  38 1


entry: C07557
formula: C12H4Cl4O2
name:
--- 
- 2,3,7,8-Tetrachlorodibenzodioxin
- Tetrachlorodibenzodioxin
- 2,3,7,8-Tetrachlorodibenzo-p-dioxin
- TCDD

kcf:
ATOM        18
            1   C8y C     0.7207    0.4138
            2   C8y C     0.7138   -0.4103
            3   O2x O     0.0034    0.8241
            4   C8x C     1.4414    0.8207
            5   O2x O    -0.0034   -0.8241
            6   C8x C     1.4276   -0.8345
            7   C8y C    -0.7172    0.4207
            8   C8y C     2.1552    0.4034
            9   C8y C    -0.7172   -0.4069
            10  C8y C     2.1483   -0.4241
            11  C8x C    -1.4310    0.8345
            12  X   Cl    2.8690    0.8207
            13  C8x C    -1.4345   -0.8207
            14  X   Cl    2.8621   -0.8414
            15  C8y C    -2.1517    0.4207
            16  C8y C    -2.1517   -0.4069
            17  X   Cl   -2.8690    0.8345
            18  X   Cl   -2.8690   -0.8207
BOND        20
            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     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    7   9 2
            19    8  10 1
            20   15  16 1


entry: C07558
name: --- - Methitural
formula: C12H20N2O2S2
kcf:
ATOM        18
            1   C1z C    -0.2517   -0.2724
            2   C5x C    -0.2517   -1.1035
            3   C5x C    -0.9655    0.1448
            4   C1c C     0.6241   -0.2724
            5   C1b C    -0.2552    0.5207
            6   N1x N    -0.9655   -1.5138
            7   O5x O     0.4690   -1.5138
            8   N1x N    -1.6862   -0.2724
            9   O5x O    -0.9655    0.9724
            10  C1b C     1.0414    0.4379
            11  C1a C     1.0000   -0.9483
            12  C1b C     0.4586    0.9414
            13  C2y C    -1.6862   -1.1035
            14  C1b C     1.8759    0.4379
            15  S2a S     0.4552    1.7690
            16  S0  S    -2.4000   -1.5172
            17  C1a C     2.3448    1.1069
            18  C1a C     1.1655    2.1862
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18    8  13 1


entry: C07559
name: --- - Chlorphentermine
formula: C10H14ClN
kcf:
ATOM        12
            1   C1d C    23.5076  -14.7352
            2   C1b C    22.2771  -14.0238
            3   C1a C    22.6911  -15.8140
            4   C1a C    24.6213  -15.4524
            5   N1a N    24.2598  -13.5863
            6   C8y C    21.0467  -14.7352
            7   C8x C    21.0467  -16.1522
            8   C8x C    19.8279  -14.0238
            9   C8x C    19.8279  -16.8578
            10  C8x C    18.5974  -14.7352
            11  C8y C    18.5974  -16.1522
            12  X   Cl   17.3729  -16.8578
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   10  11 2


entry: C07560
name: --- - Methaqualone
formula: C16H14N2O
kcf:
ATOM        19
            1   N4y N    26.2643  -19.4145
            2   C8y C    27.4955  -18.7461
            3   C8y C    25.0741  -18.6874
            4   C8y C    26.2291  -20.8099
            5   C8y C    27.5190  -17.3389
            6   C8x C    28.6858  -19.4731
            7   C8y C    23.8486  -19.3558
            8   O5x O    25.0391  -17.2862
            9   N5x N    25.0037  -21.4726
            10  C1a C    27.4251  -21.5370
            11  C8x C    28.7502  -16.6705
            12  C1a C    26.3228  -16.6120
            13  C8x C    29.9870  -18.8047
            14  C8y C    23.8835  -20.7455
            15  C8x C    22.6467  -18.6289
            16  C8x C    29.9522  -17.3975
            17  C8x C    22.5880  -21.4314
            18  C8x C    21.4153  -19.3031
            19  C8x C    21.3918  -20.7103
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19    9  14 1
            20   13  16 2
            21   18  19 1


entry: C07561
name: --- - Carbon tetrachloride - Tetrachloromethane
formula: CCl4
kcf:
ATOM        5
            1   C1d C    -0.0103   -0.0069
            2   X   Cl   -0.0103    0.8345
            3   X   Cl   -0.0069   -0.8103
            4   X   Cl    0.8414   -0.0103
            5   X   Cl   -0.8138   -0.0069
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1


entry: C07564
name: --- - Ropinirole
formula: C16H24N2O
kcf:
ATOM        19
            1   C8y C    27.6727  -19.3432
            2   C8y C    26.4539  -18.6434
            3   C8y C    27.6786  -20.7429
            4   C1x C    29.0082  -18.9059
            5   C1b C    26.4539  -17.2438
            6   C8x C    25.2527  -19.3490
            7   N1x N    29.0140  -21.1744
            8   C8x C    26.4656  -21.4484
            9   C5x C    29.8362  -20.0371
            10  C1b C    25.2467  -16.5383
            11  C8x C    25.2584  -20.7545
            12  O5x O    31.2359  -20.0314
            13  N1c N    24.0338  -17.2438
            14  C1b C    22.8209  -16.5383
            15  C1b C    24.0338  -18.6375
            16  C1b C    21.6079  -17.2322
            17  C1b C    22.8209  -19.3257
            18  C1a C    20.3949  -16.5266
            19  C1a C    22.8209  -20.7195
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7   9 1
            20    8  11 2


entry: C07565
name: --- - N-Phenylacetamide - Acetanilide
formula: C8H9NO
kcf:
ATOM        10
            1   C8y C    -0.1414    0.2483
            2   C8x C    -0.1414   -0.5828
            3   C8x C    -0.8586    0.6621
            4   N1b N     0.5724    0.6621
            5   C8x C    -0.8586   -0.9966
            6   C8x C    -1.5759    0.2483
            7   C5a C     1.2862    0.2517
            8   C8x C    -1.5759   -0.5828
            9   C1a C     2.0035    0.6621
            10  O5a O     1.2897   -0.5759
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    6   8 2


entry: C07566
name: --- - Pimozide
formula: C28H29F2N3O
kcf:
ATOM        34
            1   C1y C    25.6200  -16.2400
            2   C1x C    24.4300  -15.5400
            3   C1x C    25.6200  -17.7100
            4   C1x C    23.1700  -16.2400
            5   C1x C    24.4300  -18.4100
            6   N1y N    23.1700  -17.6400
            7   C1b C    21.9800  -18.3400
            8   C1b C    20.7900  -17.6400
            9   C1b C    19.6000  -18.3400
            10  C1c C    18.3400  -17.6400
            11  C8y C    17.1500  -18.3400
            12  C8y C    18.3400  -16.1700
            13  C8x C    15.8900  -17.6400
            14  C8x C    17.1500  -19.7400
            15  C8x C    17.0800  -15.4700
            16  C8x C    19.5300  -15.4700
            17  C8x C    14.6300  -18.3400
            18  C8x C    15.8900  -20.4400
            19  C8x C    17.0800  -14.0700
            20  C8x C    19.5300  -14.0700
            21  C8y C    14.6300  -19.7400
            22  C8y C    18.3400  -13.3700
            23  X   F    13.4400  -20.4400
            24  X   F    18.3400  -11.9700
            25  N4y N    26.8100  -15.6100
            26  C8y C    28.0700  -16.1700
            27  C8y C    28.9800  -15.1200
            28  N4x N    28.3500  -13.9300
            29  C8y C    26.9500  -14.2100
            30  C8x C    28.4900  -17.5000
            31  C8x C    29.8900  -17.7800
            32  C8x C    30.8000  -16.7300
            33  C8x C    30.3800  -15.4000
            34  O5x O    25.9000  -13.2300
BOND        38
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   15  19 2
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   18  21 1
            26   20  22 2
            27    1  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 1
            32   25  29 1
            33   26  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   27  33 1
            38   29  34 2


entry: C07567
name: --- - Sertindole
formula: C24H26ClFN4O
kcf:
ATOM        31
            1   C8y C    21.6003  -15.6682
            2   C8y C    19.3067  -15.6682
            3   C1y C    22.8375  -14.9445
            4   C8x C    21.6003  -16.9930
            5   C8y C    19.3067  -16.9930
            6   C8x C    18.1570  -15.0088
            7   C1x C    24.0863  -15.6624
            8   C1x C    22.8375  -13.5147
            9   N4y N    20.4505  -17.6524
            10  C8x C    18.1570  -17.6583
            11  C8y C    17.0248  -15.6682
            12  C1x C    25.3237  -14.9445
            13  C1x C    24.0806  -12.7910
            14  C8y C    20.4564  -18.9772
            15  C8x C    17.0248  -16.9930
            16  X   Cl   15.8985  -15.0145
            17  N1y N    25.3237  -13.5088
            18  C8x C    19.3125  -19.6308
            19  C8x C    21.6003  -19.6308
            20  C1b C    26.5549  -12.7793
            21  C8x C    19.3125  -20.9555
            22  C8x C    21.6003  -20.9555
            23  C1b C    27.8039  -13.4971
            24  C8y C    20.4564  -21.6093
            25  N1y N    29.0411  -12.7736
            26  X   F    20.4564  -22.9340
            27  C5x C    30.1733  -13.6489
            28  C1x C    29.5255  -11.4313
            29  N1x N    31.3580  -12.8494
            30  O5x O    30.2024  -15.0904
            31  C1x C    30.9552  -11.4079
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   14  18 2
            18   14  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31    5   9 1
            32   11  15 1
            33   13  17 1
            34   22  24 1
            35   29  31 1


entry: C07568
name: --- - Ziprasidone
formula: C21H21ClN4OS
kcf:
ATOM        28
            1   C8y C    19.6787  -15.8391
            2   C8y C    18.4160  -16.4120
            3   N1y N    20.8831  -16.5173
            4   N5x N    19.6496  -14.4243
            5   C8y C    17.4807  -15.3656
            6   C8x C    17.9950  -17.7508
            7   C1x C    20.8306  -17.9321
            8   C1x C    22.1050  -15.7981
            9   S2x S    18.1705  -14.1554
            10  C8x C    16.1126  -15.6462
            11  C8x C    16.6447  -18.0372
            12  C1x C    22.1225  -18.6043
            13  C1x C    23.2975  -16.4996
            14  C8x C    15.6742  -17.0142
            15  N1y N    23.3209  -17.9027
            16  C1b C    24.5369  -18.5809
            17  C1b C    25.6770  -17.8910
            18  C8y C    26.8695  -18.5458
            19  C8x C    28.0855  -17.9027
            20  C8y C    26.8695  -19.9548
            21  C8y C    29.3073  -18.5809
            22  C8x C    28.0855  -20.6681
            23  X   Cl   25.6653  -20.6562
            24  C8y C    29.3016  -19.9840
            25  C1x C    30.6462  -18.1542
            26  N1x N    30.6345  -20.4284
            27  C5x C    31.4705  -19.2941
            28  O5x O    32.8619  -19.3058
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28    5   9 1
            29   11  14 1
            30   13  15 1
            31   22  24 1
            32   26  27 1


entry: C07569
name: --- - Propylthiouracil
formula: C7H10N2OS
kcf:
ATOM        11
            1   C8y C    25.3173  -19.8324
            2   C8x C    25.3173  -18.4289
            3   N4x N    26.5346  -20.5256
            4   C1b C    24.1060  -20.5256
            5   C8y C    26.5346  -17.7243
            6   C8y C    27.7461  -19.8324
            7   C1b C    22.8887  -19.8324
            8   N4x N    27.7461  -18.4289
            9   O5x O    26.5346  -16.3265
            10  S0  S    28.9574  -20.5256
            11  C1a C    21.6774  -20.5313
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    6   8 1


entry: C07570
name: --- - Mirtazapine
formula: C17H19N3
kcf:
ATOM        20
            1   N1y N    25.8997  -16.7590
            2   C1y C    24.4360  -16.7473
            3   C8y C    26.5818  -15.7794
            4   C1x C    26.6285  -18.0243
            5   C8y C    23.6723  -15.7968
            6   C1x C    23.7015  -18.0126
            7   C8y C    26.5876  -14.4674
            8   N5x N    27.7247  -16.4441
            9   C1x C    25.8880  -19.2837
            10  C8y C    23.6430  -14.4383
            11  C8x C    22.4712  -16.4498
            12  N1y N    24.4244  -19.2778
            13  C1x C    25.0717  -13.5053
            14  C8x C    27.7364  -13.8144
            15  C8x C    28.8734  -15.7911
            16  C8x C    22.5527  -13.7153
            17  C8x C    21.3050  -15.7327
            18  C1a C    23.6898  -20.5373
            19  C8x C    28.8091  -14.4674
            20  C8x C    21.2757  -14.3683
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 2
            19   16  20 2
            20    9  12 1
            21   10  13 1
            22   15  19 1
            23   17  20 1


entry: C07571
name: --- - Fluvoxamine
formula: C15H21F3N2O2
kcf:
ATOM        22
            1   C8y C    23.5900  -14.4900
            2   C8x C    23.5900  -15.8900
            3   C8x C    24.7800  -16.5900
            4   C8y C    26.0400  -15.8900
            5   C8x C    26.0400  -14.4900
            6   C8x C    24.7800  -13.7900
            7   C1d C    22.4000  -13.7900
            8   X   F    21.1400  -13.0900
            9   X   F    23.0300  -12.5300
            10  X   F    21.7700  -15.0500
            11  C2c C    27.2300  -16.5900
            12  C1b C    28.4900  -15.8900
            13  N2b N    27.2300  -17.9900
            14  O2a O    28.4900  -18.6900
            15  C1b C    29.6800  -17.9900
            16  C1b C    30.8700  -18.6900
            17  N1a N    32.0600  -17.9900
            18  C1b C    29.6100  -16.5900
            19  C1b C    30.8700  -15.8900
            20  C1b C    32.0600  -16.5900
            21  O2a O    33.2500  -15.8900
            22  C1a C    34.4400  -16.5900
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     1   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1


entry: C07572
name: --- - Citalopram
formula: C20H21FN2O
kcf:
ATOM        24
            1   C1z C    25.2632  -17.7709
            2   C8y C    23.9256  -17.3325
            3   O2x O    26.0986  -16.6375
            4   C8y C    23.9313  -15.9248
            5   C8x C    22.7221  -18.0336
            6   C1x C    25.2749  -15.4924
            7   C8x C    22.7221  -15.2238
            8   C8x C    21.5012  -17.3268
            9   C8y C    21.5012  -15.9248
            10  C3b C    20.2861  -15.2238
            11  N3a N    19.0714  -14.5226
            12  C8y C    25.2632  -19.1736
            13  C8x C    24.0500  -19.8740
            14  C8x C    24.0500  -21.2767
            15  C8y C    25.2648  -21.9781
            16  C8x C    26.4780  -21.2777
            17  C8x C    26.4780  -19.8750
            18  X   F    25.2645  -23.3542
            19  C1b C    26.6659  -17.7709
            20  C1b C    27.3519  -18.9589
            21  C1b C    28.7558  -18.9589
            22  N1c N    29.4473  -20.1562
            23  C1a C    30.8598  -20.1562
            24  C1a C    28.7606  -21.3455
BOND        26
            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     7   9 2
            9     9  10 1
            10    4   6 1
            11    8   9 1
            12   10  11 3
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1


entry: C07573
name: --- - Prontosil - Sulfamidochrysoidine - Prontosil rubrum
formula: C12H13N5O2S
kcf:
ATOM        20
            1   C8y C     0.6138   -0.0586
            2   N2b N    -0.0759   -0.4793
            3   C8x C     0.6138    0.7517
            4   C8x C     1.3207   -0.4621
            5   N2b N    -0.7828   -0.0931
            6   C8x C     1.3207    1.1552
            7   C8x C     2.0138   -0.0586
            8   C8y C    -1.4690   -0.5172
            9   C8y C     2.0138    0.7517
            10  C8y C    -2.1931   -0.1310
            11  C8x C    -1.4586   -1.3276
            12  S4a S     2.7138    1.1552
            13  C8x C    -2.8828   -0.5517
            14  N1a N    -2.2138    0.6828
            15  C8x C    -2.1483   -1.7552
            16  N1a N     3.5103    1.6897
            17  O3c O     2.2862    2.0000
            18  O3c O     3.2207    0.4069
            19  C8y C    -2.8586   -1.3655
            20  N1a N    -3.5483   -1.7897
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   12  18 2
            18   13  19 1
            19   19  20 1
            20    7   9 1
            21   15  19 2


entry: C07574
name: --- - Tartrazine
formula: C16H9N4O9S2. 3Na
kcf:
ATOM        34
            1   N1y N    -1.3448   -0.5897
            2   C8y C    -2.0448   -0.1828
            3   C5x C    -0.6655   -0.1207
            4   N2x N    -1.1310   -1.3690
            5   C8x C    -2.0448    0.6241
            6   C8x C    -2.7448   -0.5897
            7   C1y C    -0.0345   -0.6517
            8   O5x O    -0.6241    0.7034
            9   C2y C    -0.3207   -1.4069
            10  C8x C    -2.7448    1.0276
            11  C8x C    -3.4448   -0.1828
            12  N2b N     0.6862   -0.2241
            13  C6a C     0.1241   -2.0897
            14  C8y C    -3.4448    0.6241
            15  N2b N     1.3897   -0.6310
            16  O6a O    -0.2379   -2.8103
            17  O0  O     0.8517   -2.0621 #-
            18  S4a S    -4.1552    1.0276
            19  C8y C     2.0931   -0.2241
            20  O3c O    -3.7724    1.8655
            21  O3c O    -4.5483    0.0172
            22  O0  O    -5.0103    1.4103 #-
            23  C8x C     2.0931    0.5793
            24  C8x C     2.7931   -0.6310
            25  C8x C     2.7931    0.9862
            26  C8x C     3.4897   -0.2241
            27  C8y C     3.4897    0.5793
            28  S4a S     4.1966    0.9862
            29  O3c O     3.7310    1.7793
            30  O3c O     4.6724    0.3103
            31  O0  O     4.8759    1.4069 #-
            32  Z   Na   -6.3724    1.4448 #+
            33  Z   Na    1.5000   -2.6759 #+
            34  Z   Na    5.9035    1.2828 #+
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   28  30 2
            30   28  31 1
            31    7   9 1
            32   11  14 2
            33   26  27 1


entry: C07575
name: --- - Phencyclidine
formula: C17H25N
kcf:
ATOM        18
            1   C1z C     0.0000    0.2759
            2   C8y C    -0.7138   -0.1414
            3   N1y N     0.7172   -0.1414
            4   C1x C     0.7172    0.6966
            5   C1x C    -0.7207    0.6897
            6   C8x C    -0.7138   -0.9690
            7   C8x C    -1.4276    0.2759
            8   C1x C     0.7172   -0.9690
            9   C1x C     1.4345    0.2759
            10  C1x C     0.7138    1.5276
            11  C1x C    -0.7241    1.5207
            12  C8x C    -1.4276   -1.3828
            13  C8x C    -2.1483   -0.1414
            14  C1x C     1.4345   -1.3793
            15  C1x C     2.1517   -0.1414
            16  C1x C    -0.0069    1.9345
            17  C8x C    -2.1483   -0.9690
            18  C1x C     2.1517   -0.9690
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   11  16 1
            19   13  17 2
            20   15  18 1


entry: C07576
name: --- - Psilocybin - Psilocybine
formula: C12H17N2O4P
kcf:
ATOM        19
            1   C8y C    -0.0414    0.7207
            2   C8y C    -0.0517    1.5448
            3   C8y C     0.7345    0.4690
            4   C8y C    -0.7517    0.3000
            5   N4x N     0.7276    1.8000
            6   C8x C    -0.7690    1.9448
            7   C8x C     1.2172    1.1345
            8   C1b C     0.9897   -0.3172
            9   C8x C    -1.4690    0.7069
            10  O2b O    -0.7448   -0.5310
            11  C8x C    -1.4793    1.5310
            12  C1b C     1.8000   -0.4897
            13  P1b P    -1.4586   -0.9483
            14  N1c N     2.0517   -1.2793
            15  O1c O    -2.1793   -1.3586
            16  O1c O    -1.0517   -1.6621
            17  O3b O    -1.8793   -0.2241
            18  C1a C     2.8621   -1.4483
            19  C1a C     1.4966   -1.8931
BOND        20
            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     4  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19    5   7 1
            20    9  11 1


entry: C07577
name: --- - 3,4-Methylenedioxymethamphetamine - N-Methyl-3,4-methylenedioxyamphetamine
formula: C11H15NO2
kcf:
ATOM        14
            1   C8y C    -0.9207    0.2379
            2   C8y C    -1.3414   -0.4759
            3   C8x C    -0.0862    0.2276
            4   O2x O    -1.4724    0.8655
            5   C8x C    -0.9345   -1.2103
            6   O2x O    -2.1517   -0.2897
            7   C8y C     0.3172   -0.4897
            8   C1x C    -2.2379    0.5276
            9   C8x C    -0.1034   -1.2103
            10  C1b C     1.1310   -0.4897
            11  C1c C     1.5414    0.2241
            12  N1b N     2.3586    0.2241
            13  C1a C     1.1310    0.9276
            14  C1a C     2.7655    0.9310
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14    6   8 1
            15    7   9 1


entry: C07578
name: --- - Cannabidiol
formula: C21H30O2
kcf:
ATOM        23
            1   C1y C    -1.0931    0.5897
            2   C8y C    -0.3759    0.1793
            3   C1y C    -1.8069    0.1759
            4   C2x C    -1.0931    1.4172
            5   C8y C    -0.3759   -0.6483
            6   C8y C     0.3414    0.5931
            7   C1x C    -2.5241    0.5897
            8   C2c C    -1.8035   -0.6517
            9   C2y C    -1.8069    1.8345
            10  C8x C     0.3448   -1.0655
            11  O1a O    -0.3793   -1.4724
            12  C8x C     1.0621    0.1828
            13  O1a O     0.3414    1.4241
            14  C1x C    -2.5241    1.4172
            15  C1a C    -1.0897   -1.0690
            16  C2a C    -2.5241   -1.0724
            17  C1a C    -1.8035    2.6621
            18  C8y C     1.0621   -0.6483
            19  C1b C     1.7793   -1.0586
            20  C1b C     2.4966   -0.6414
            21  C1b C     3.2103   -1.0517
            22  C1b C     3.9241   -0.6379
            23  C1a C     4.6414   -1.0483
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    9  14 1
            24   12  18 1


entry: C07580
name: --- - Cannabinol
formula: C21H26O2
kcf:
ATOM        23
            1   C8y C    -1.0310    0.5517
            2   C8y C    -0.3138    0.1448
            3   C8y C    -1.7448    0.1379
            4   C8x C    -1.0310    1.3828
            5   C8y C    -0.3103   -0.6897
            6   C8y C     0.4034    0.5586
            7   C1z C    -1.7414   -0.6931
            8   C8x C    -2.4621    0.5517
            9   C8y C    -1.7448    1.8000
            10  O2x O    -1.0276   -1.1035
            11  C8x C     0.4069   -1.1000
            12  C8x C     1.1241    0.1448
            13  O1a O     0.4034    1.3862
            14  C1a C    -1.7483   -1.5172
            15  C1a C    -2.4621   -0.2724
            16  C8x C    -2.4621    1.3828
            17  C1a C    -1.7414    2.6276
            18  C8y C     1.1241   -0.6828
            19  C1b C     1.8414   -1.0931
            20  C1b C     2.5586   -0.6759
            21  C1b C     3.2724   -1.0897
            22  C1b C     3.9862   -0.6724
            23  C1a C     4.7034   -1.0828
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   11  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1
            24    9  16 1
            25   12  18 1


entry: C07581
name: --- - Pteridine
formula: C6H4N4
kcf:
ATOM        10
            1   C8y C    -0.0069   -0.4103
            2   C8y C     0.0069    0.4172
            3   C8x C    -0.7241   -0.8207
            4   N5x N     0.7034   -0.8379
            5   N5x N    -0.7069    0.8379
            6   N5x N     0.7310    0.8172
            7   N5x N    -1.4379   -0.3966
            8   C8x C     1.4276   -0.4310
            9   C8x C    -1.4310    0.4310
            10  C8x C     1.4414    0.3931
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1


entry: C07582
name: --- - Pteroic acid
formula: C14H12N6O3
kcf:
ATOM        23
            1   C8y C    -2.0000   -0.2793
            2   C8y C    -2.0035   -1.1069
            3   N5x N    -1.2793    0.1345
            4   C8y C    -2.7138    0.1379
            5   N5x N    -1.2862   -1.5241
            6   N5x N    -2.7138   -1.5207
            7   C8y C    -0.5621   -0.2862
            8   N5x N    -3.4345   -0.2793
            9   O1a O    -2.7103    0.9655
            10  C8x C    -0.5655   -1.1138
            11  C8y C    -3.4345   -1.1069
            12  C1b C     0.1586    0.1276
            13  N1a N    -4.1517   -1.5207
            14  N1b N     0.8724   -0.2931
            15  C8y C     1.5931    0.1207
            16  C8x C     2.3069   -0.3000
            17  C8x C     1.5931    0.9517
            18  C8x C     3.0241    0.1138
            19  C8x C     2.3138    1.3586
            20  C8y C     3.0276    0.9448
            21  C6a C     3.7483    1.3552
            22  O6a O     4.4655    0.9379
            23  O6a O     3.7517    2.1828
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    7  10 1
            24    8  11 1
            25   19  20 1


entry: C07584
name: --- - Phenindione - 2-Phenyl-1,3-indandione
formula: C15H10O2
kcf:
ATOM        17
            1   C1y C     0.2034   -0.0034
            2   C8y C     1.0310   -0.0103
            3   C5x C    -0.2897   -0.6690
            4   C5x C    -0.2759    0.6724
            5   C8x C     1.4345   -0.7379
            6   C8x C     1.4517    0.7000
            7   C8y C    -1.0759   -0.4000
            8   O5x O    -0.0448   -1.4586
            9   C8y C    -1.0655    0.4276
            10  O5x O    -0.0103    1.4586
            11  C8x C     2.2655   -0.7448
            12  C8x C     2.2793    0.6897
            13  C8x C    -1.7966   -0.8069
            14  C8x C    -1.7793    0.8483
            15  C8x C     2.6862   -0.0310
            16  C8x C    -2.5103   -0.3862
            17  C8x C    -2.5035    0.4448
BOND        19
            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 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 2
            16   14  17 2
            17    7   9 2
            18   12  15 1
            19   16  17 1


entry: C07585
name: --- - N-Acetylisoniazid - (N)1-Acetylisoniazid
formula: C8H9N3O2
kcf:
ATOM        13
            1   C8y C    -0.7759   -0.0724
            2   C5a C    -0.0586   -0.4862
            3   C8x C    -1.5069   -0.4655
            4   C8x C    -0.7552    0.7586
            5   N1b N     0.6552   -0.0759
            6   O5a O    -0.0586   -1.3138
            7   C8x C    -2.2138   -0.0310
            8   C8x C    -1.4621    1.1897
            9   N1b N     1.3724   -0.4862
            10  N5x N    -2.1897    0.7931
            11  C5a C     2.0931   -0.0759
            12  C1a C     2.8103   -0.4862
            13  O5a O     2.0931    0.7552
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 1


entry: C07586
name: --- - Fenofibrate
formula: C20H21ClO4
kcf:
ATOM        25
            1   C8y C    29.4484  -16.2909
            2   C5a C    28.2595  -16.9903
            3   C8x C    30.7072  -16.9903
            4   C8x C    29.4484  -14.8923
            5   C8y C    27.0707  -16.2909
            6   O5a O    28.2595  -18.3889
            7   C8x C    31.8960  -16.2909
            8   C8x C    30.7072  -14.1930
            9   C8x C    25.8119  -16.9903
            10  C8x C    27.0707  -14.8923
            11  C8y C    31.8960  -14.8923
            12  C8x C    24.6230  -16.2909
            13  C8x C    25.8119  -14.1930
            14  O2a O    33.0849  -14.1930
            15  C8y C    24.6230  -14.8923
            16  C1d C    34.3437  -14.8923
            17  X   Cl   23.4342  -14.1930
            18  C7a C    35.5325  -14.1930
            19  O7a O    36.7214  -14.8923
            20  O7a O    35.5325  -12.7943
            21  C1c C    37.9802  -14.1930
            22  C1a C    39.1690  -14.8923
            23  C1a C    37.9802  -12.7943
            24  C1a C    33.6444  -16.1035
            25  C1a C    35.0430  -16.1035
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23    8  11 1
            24   13  15 1
            25   16  24 1
            26   16  25 1


entry: C07588
name: --- - Salicyluric acid - Salicylurate - N-(2-Hydroxybenzoyl)-glycine
formula: C9H9NO4
kcf:
ATOM        14
            1   C8y C    -0.5207   -0.5862
            2   C5a C    -0.5138    0.2379
            3   C8y C     0.1966   -0.9966
            4   C8x C    -1.2345   -1.0069
            5   N1b N     0.2034    0.6448
            6   O5a O    -1.2276    0.6586
            7   C8x C     0.2069   -1.8276
            8   O1a O     0.9103   -0.5793
            9   C8x C    -1.2345   -1.8379
            10  C1b C     0.2103    1.4724
            11  C8x C    -0.5103   -2.2483
            12  C6a C     0.9310    1.8862
            13  O6a O     1.6448    1.4655
            14  O6a O     0.9379    2.7138
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    9  11 2


entry: C07589
name: --- - Celecoxib
formula: C17H14F3N3O2S
kcf:
ATOM        26
            1   C8y C    23.9550  -17.9615
            2   C1d C    25.3545  -17.9615
            3   N5x N    23.0687  -16.8419
            4   N4y N    21.7625  -17.2618
            5   C8y C    21.7625  -18.6613
            6   C8x C    23.0687  -19.0811
            7   X   F    25.3545  -19.3610
            8   X   F    26.7540  -17.9615
            9   X   F    25.3545  -16.5620
            10  C8y C    18.1237  -15.1625
            11  C8x C    18.1237  -16.5620
            12  C8x C    19.3366  -17.2618
            13  C8y C    20.5496  -16.5620
            14  C8x C    20.5496  -15.1625
            15  C8x C    19.3366  -14.4628
            16  C8x C    18.1237  -19.3610
            17  C8y C    18.1237  -20.7606
            18  C8x C    19.3366  -21.4603
            19  C8x C    20.5496  -20.7606
            20  C8y C    20.5496  -19.3610
            21  C8x C    19.3366  -18.6613
            22  C1a C    16.9109  -21.4603
            23  S4a S    16.9109  -14.4628
            24  O3c O    17.6106  -13.2498
            25  O3c O    16.2111  -15.6756
            26  N1a N    15.6979  -13.7630
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     2   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   20   5 1
            24   17  22 1
            25   10  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1


entry: C07590
name: --- - Rofecoxib
formula: C17H14O4S
kcf:
ATOM        22
            1   O7x O    29.9147  -19.5829
            2   C1x C    29.0770  -18.4195
            3   C2y C    27.7739  -18.8384
            4   C2y C    27.7739  -20.2810
            5   C7x C    29.0770  -20.6999
            6   O7x O    29.5424  -22.0030
            7   C8x C    24.1439  -20.9791
            8   C8x C    24.1439  -22.3753
            9   C8x C    25.3539  -23.0734
            10  C8x C    26.5638  -22.3753
            11  C8y C    26.5638  -20.9791
            12  C8x C    25.3539  -20.2810
            13  C8y C    24.1439  -16.7441
            14  C8x C    24.1439  -18.1403
            15  C8x C    25.3539  -18.8384
            16  C8y C    26.5638  -18.1403
            17  C8x C    26.5638  -16.7441
            18  C8x C    25.3539  -16.0460
            19  S4a S    22.9338  -16.0460
            20  O3c O    23.6319  -14.8359
            21  O3c O    22.1892  -17.2560
            22  C1a C    21.6772  -15.3479
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1


entry: C07591
name: --- - Phenacetin - Acetophenetidin
formula: C10H13NO2
kcf:
ATOM        13
            1   C8y C    25.7820  -18.4927
            2   C8x C    25.7820  -19.8967
            3   C8x C    24.5704  -17.7937
            4   N1b N    26.9995  -17.7996
            5   C8x C    24.5704  -20.5957
            6   C8x C    23.3587  -18.4927
            7   C5a C    28.2112  -18.4927
            8   C8y C    23.3587  -19.8967
            9   C1a C    29.4169  -17.7996
            10  O5a O    28.2112  -19.8967
            11  O2a O    22.1412  -20.6014
            12  C1b C    20.9296  -19.8967
            13  C1a C    19.7238  -20.6014
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13    6   8 2


entry: C07592
name: --- - Colchicine
formula: C22H25NO6
kcf:
ATOM        29
            1   C1x C    24.2478  -17.8139
            2   C8y C    23.4047  -16.6897
            3   C8y C    23.7560  -15.3547
            4   C1x C    25.6531  -17.8139
            5   C2y C    26.2855  -15.4249
            6   C1y C    26.5665  -16.7599
            7   C8y C    22.7021  -14.3710
            8   C8y C    21.3671  -14.7926
            9   C8y C    21.0158  -16.1276
            10  C8x C    22.0698  -17.1113
            11  O2a O    22.9832  -12.9657
            12  O2a O    20.3835  -13.8089
            13  O2a O    19.6808  -16.5491
            14  C2y C    25.0496  -14.7559
            15  C2x C    24.7816  -13.3324
            16  C2x C    25.7262  -12.3959
            17  C2y C    27.1396  -12.3717
            18  C5x C    27.9507  -13.5299
            19  C2x C    27.5622  -14.8377
            20  C1a C    18.6442  -15.6002
            21  C1a C    20.7471  -12.4515
            22  C1a C    24.3143  -12.5154
            23  O5x O    29.3587  -13.5119
            24  O2a O    27.7928  -11.1651
            25  C1a C    29.1664  -11.1969
            26  N1b N    27.9270  -17.1121
            27  C5a C    29.1062  -16.3876
            28  C1a C    30.3329  -17.0467
            29  O5a O    29.1333  -14.9844
BOND        31
            1     1   4 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  10 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
            14   16  17 2
            15   17  18 1
            16   15  16 1
            17    5  19 2
            18   14  15 2
            19   18  19 1
            20    3  14 1
            21   14   5 1
            22   13  20 1
            23   12  21 1
            24   11  22 1
            25   18  23 2
            26   17  24 1
            27   24  25 1
            28    6  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: C07593
name: --- - Rotenone
formula: C23H22O6
kcf:
ATOM        29
            1   C8y C    -1.0345    0.4276
            2   C8y C    -1.7310    0.8586
            3   C8y C    -0.3103    0.8241
            4   O2x O    -1.0517   -0.4310
            5   C8y C    -1.7103    1.6724
            6   C1x C    -2.5103    0.6241
            7   C5x C     0.3897    0.3931
            8   C8x C    -0.2931    1.6448
            9   C1y C    -0.3552   -0.8241
            10  O2x O    -2.4793    1.9379
            11  C8x C    -0.9897    2.0690
            12  C1y C    -2.9724    1.2931
            13  C1y C     0.3690   -0.4276
            14  O5x O     1.1207    0.7897
            15  C1x C    -0.3793   -1.6552
            16  C2c C    -3.5414    1.9069
            17  C8y C     1.0759   -0.8690
            18  O2x O     0.3207   -2.0862
            19  C1a C    -4.2862    1.5035
            20  C2a C    -3.5103    2.7483
            21  C8y C     1.0517   -1.6931
            22  C8x C     1.8069   -0.4793
            23  C8x C     1.7517   -2.1345
            24  C8y C     2.5103   -0.9103
            25  C8y C     2.4828   -1.7448
            26  O2a O     3.2414   -0.5207
            27  O2a O     3.1793   -2.1759
            28  C1a C     3.9414   -0.9552
            29  C1a C     3.9069   -1.7862
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    8  11 2
            30    9  13 1
            31   10  12 1
            32   18  21 1
            33   24  25 1


entry: C07594
name: --- - Pyrethrin I
formula: C21H28O3
kcf:
ATOM        24
            1   C1y C    21.3350  -20.1498
            2   C1y C    22.7390  -20.1381
            3   C1z C    22.0311  -18.9213
            4   C2b C    20.1240  -19.4477
            5   C7a C    23.9500  -19.4420
            6   C1a C    21.3233  -17.7103
            7   C1a C    22.7273  -17.7103
            8   C2c C    18.9130  -20.1440
            9   O7a O    25.1551  -20.1381
            10  O7a O    23.9500  -18.0379
            11  C1a C    18.9072  -21.5481
            12  C1a C    17.7079  -19.4477
            13  C1y C    26.3720  -19.4420
            14  C2y C    27.7701  -19.4420
            15  C1x C    25.9390  -18.1081
            16  C2y C    28.2088  -18.1081
            17  C1a C    28.5950  -20.5710
            18  C5x C    27.0739  -17.2833
            19  C1b C    29.4141  -17.4061
            20  O5x O    27.0739  -15.8850
            21  C2b C    30.6191  -18.1022
            22  C2b C    31.8301  -17.4061
            23  C2b C    31.8327  -16.0065
            24  C2a C    33.0462  -15.3089
BOND        25
            1     2   5 1 #Down
            2     3   6 1
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     5  10 2
            7     8  11 1
            8     8  12 1
            9    13   9 1 #Up
            10   13  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 2
            17   19  21 1
            18   21  22 2
            19    2   3 1
            20   16  18 1
            21    1   2 1
            22    1   3 1
            23    1   4 1 #Up
            24   22  23 1
            25   23  24 2


entry: C07596
name: --- - HLo7
formula: C15H17N5O4. 2I
kcf:
ATOM        26
            1   N5y N    -1.7379    0.4069 #+
            2   C8y C    -2.4552    0.8207
            3   C8x C    -1.7379   -0.4241
            4   C1b C    -1.0207    0.8207
            5   C8x C    -3.1759    0.4069
            6   C2b C    -2.4552    1.6517
            7   C8x C    -2.4552   -0.8379
            8   O2a O    -0.3069    0.4034
            9   C8y C    -3.1759   -0.4241
            10  N2b N    -1.7345    2.0621
            11  C1b C     0.4138    0.8207
            12  C2b C    -3.8931   -0.8379
            13  O1b O    -1.0172    1.6483
            14  N5y N     1.1310    0.4034 #+
            15  N2b N    -4.6138   -0.4241
            16  C8x C     1.1276   -0.4241
            17  C8x C     1.8483    0.8207
            18  O1b O    -5.3310   -0.8379
            19  C8x C     1.8448   -0.8379
            20  C8x C     2.5655    0.4034
            21  C8y C     2.5655   -0.4241
            22  C5a C     3.2828   -0.8379
            23  N1a N     4.0034   -0.4241
            24  O5a O     3.2828   -1.6655
            25  X   I     6.5207   -0.3862 #-
            26  X   I     6.5207   -1.8862 #-
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7   9 1
            25   20  21 1


entry: C07597
name: --- - Ferroxamine - Ferrioxamine
formula: C25H45FeN6O8
kcf:
ATOM        40
            1   Z   Fe   -0.3793    2.7828 #3+
            2   O2a O    -0.9483   -0.0069
            3   O2a O     4.3724    0.2759
            4   O2a O    -4.8069    2.7828
            5   N1c N    -0.9483   -0.5655
            6   N1c N     4.3724   -0.2862
            7   N1c N    -4.8069    2.2241
            8   C5a C    -1.4276   -0.2862
            9   C1b C    -0.4621   -0.2862
            10  C5a C     3.8862   -0.5655
            11  C1b C     4.8517   -0.5655
            12  C1b C    -4.3241    1.9483
            13  C5a C    -5.2966    1.9483
            14  C1b C    -1.9069   -0.5655
            15  O5a O    -1.4276    0.2759
            16  C1b C     0.0241   -0.5655
            17  C1b C     3.4069   -0.2862
            18  O5a O     3.8862   -1.1207
            19  C1b C     4.8517   -1.1207
            20  C1b C    -4.3241    1.3862
            21  C1a C    -5.7655    2.2241
            22  O5a O    -5.2966    1.3862
            23  C1b C    -2.3931   -0.2862
            24  C1b C     0.5034   -0.2862
            25  C1b C     2.9207   -0.5655
            26  C1b C     5.3379   -1.4034
            27  C1b C    -3.8448    1.1069
            28  C5a C    -2.8759   -0.5655
            29  C1b C     0.9931   -0.5655
            30  C5a C     2.4379   -0.2862
            31  C1b C     5.3379   -1.9552
            32  C1b C    -3.8448    0.5448
            33  N1b N    -3.3586   -0.2862
            34  O5a O    -2.8759   -1.1207
            35  C1b C     1.4724   -0.2862
            36  N1b N     1.9517   -0.5655
            37  O5a O     2.4379    0.2759
            38  C1b C     5.8172   -2.2414
            39  C1b C    -3.3586    0.2759
            40  N1a N     5.8172   -2.8000
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   10  18 2
            18   11  19 1
            19   12  20 1
            20   13  21 1
            21   13  22 2
            22   14  23 1
            23   16  24 1
            24   17  25 1
            25   19  26 1
            26   20  27 1
            27   23  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 2
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   32  39 1
            39   38  40 1
            40   33  39 1
            41   35  36 1


entry: C07598
name: --- - Succimer - meso-2,3-Dimercaptosuccinic acid
formula: C4H6O4S2
kcf:
ATOM        10
            1   C1c C    26.8515  -16.3797
            2   C1c C    25.6485  -17.0803
            3   C6a C    28.0659  -17.0744
            4   S1a S    26.8515  -14.9783
            5   C6a C    24.4341  -16.3856
            6   S1a S    25.6485  -18.4817
            7   O6a O    29.2805  -16.3739
            8   O6a O    28.0718  -18.4758
            9   O6a O    23.2195  -17.0861
            10  O6a O    24.4282  -14.9842
BOND        9
            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     5   9 1
            9     5  10 2


entry: C07599
name: --- - Alloxanthine - Oxipurinol - Oxypurinol
formula: C5H4N4O2
kcf:
ATOM        11
            1   C8y C    24.3932  -18.4007
            2   C8y C    24.3290  -16.9968
            3   N5x N    25.5398  -19.0966
            4   N4x N    22.9896  -18.8276
            5   C8y C    25.5398  -16.3007
            6   C8x C    22.9954  -16.5580
            7   C8y C    26.7505  -18.4007
            8   N5x N    22.1707  -17.6928
            9   N5x N    26.7505  -16.9968
            10  O1a O    25.5398  -14.9028
            11  O1a O    27.9613  -19.0966
BOND        12
            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    6   8 2
            12    7   9 1


entry: C07600
name: --- - Allicin - 2-Propene-1-sulfinothioic acid S-2-propenyl ester
formula: C6H10OS2
kcf:
ATOM        9
            1   S4a S    -0.3172   -0.0897
            2   S3a S     0.3966    0.3241
            3   C1b C    -1.0345    0.3207
            4   O3c O    -0.3207   -0.9207
            5   C1b C     1.1138   -0.0897
            6   C2b C    -1.7483   -0.0966
            7   C2b C     1.8310    0.3241
            8   C2a C    -2.4655    0.3172
            9   C2a C     2.5448   -0.0897
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2


entry: C07601
name: --- - Ginkgolide A
formula: C20H24O9
kcf:
ATOM        29
            1   C1z C    -0.0379   -0.3207
            2   C1z C    -0.7000   -0.8034
            3   C1z C     0.5069    0.2828
            4   C1y C     0.3690   -1.0276
            5   C1x C    -0.2862    0.4724
            6   C1z C    -1.3724   -0.3172
            7   O2x O     0.5586   -0.3345
            8   C7x C    -0.6966   -1.6276
            9   C1y C     1.3276    0.2828
            10  C1y C     1.2552   -0.0483
            11  C1y C     0.2517    1.0621
            12  C1x C     1.1690   -0.8621
            13  O7x O     0.0310   -1.7828
            14  C1y C    -1.1172    0.4724
            15  C1y C    -2.2034   -0.3172
            16  O1a O    -1.5897   -1.1138
            17  O7x O    -1.3379   -2.1483
            18  O7x O     1.5793    1.0655
            19  C1d C     2.0483    0.1690
            20  C7x C     0.9172    1.5448
            21  O1a O     0.2483    1.8897
            22  O7x O    -1.7897    0.9621
            23  C7x C    -2.4655    0.4724
            24  C1a C    -2.4241   -1.1138
            25  C1a C     2.4931   -0.5241
            26  C1a C     2.7483    0.6069
            27  C1a C     2.8586   -0.0414
            28  O7x O     0.9172    2.3724
            29  O7x O    -3.2483    0.7241
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1 #Down
            16    8  17 2
            17    9  18 1
            18   10  19 1 #Down
            19   11  20 1
            20   11  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   19  25 1
            25   19  26 1
            26   19  27 1
            27   20  28 2
            28   23  29 2
            29    6  14 1
            30    9   7 1 #Up
            31    8  13 1
            32   10  12 1
            33   18  20 1
            34   22  23 1


entry: C07602
name: --- - Ginkgolide B
formula: C20H24O10
kcf:
ATOM        30
            1   C1z C    -0.0241   -0.3172
            2   C1z C    -0.6862   -0.8000
            3   C1z C     0.5207    0.2862
            4   C1y C     0.3828   -1.0276
            5   C1y C    -0.2724    0.4759
            6   C1z C    -1.3586   -0.3138
            7   O2x O     0.5759   -0.3310
            8   C7x C    -0.6828   -1.6241
            9   C1y C     1.3414    0.2862
            10  C1y C     1.2690   -0.0448
            11  C1y C     0.2690    1.0655
            12  C1x C     1.1828   -0.8586
            13  O7x O     0.0448   -1.7793
            14  C1y C    -1.1035    0.4759
            15  O1a O    -0.4414   -0.0897
            16  C1y C    -2.1862   -0.3138
            17  O1a O    -1.5759   -1.1103
            18  O7x O    -1.3241   -2.1448
            19  O7x O     1.5966    1.0690
            20  C1d C     2.0621    0.1724
            21  C7x C     0.9310    1.5483
            22  O1a O     0.2621    1.8931
            23  O7x O    -1.7759    0.9655
            24  C7x C    -2.4483    0.4759
            25  C1a C    -2.4069   -1.1103
            26  C1a C     2.5103   -0.5207
            27  C1a C     2.7621    0.6103
            28  C1a C     2.8724   -0.0379
            29  O7x O     0.9310    2.3759
            30  O7x O    -3.2345    0.7276
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    6  17 1 #Down
            17    8  18 2
            18    9  19 1
            19   10  20 1 #Down
            20   11  21 1
            21   11  22 1 #Up
            22   14  23 1
            23   16  24 1
            24   16  25 1 #Down
            25   20  26 1
            26   20  27 1
            27   20  28 1
            28   21  29 2
            29   24  30 2
            30    6  14 1
            31    9   7 1 #Up
            32    8  13 1
            33   10  12 1
            34   19  21 1
            35   23  24 1


entry: C07603
name: --- - Ginkgolide C - BN 52022
formula: C20H24O11
kcf:
ATOM        31
            1   C1z C    -0.0862   -0.2862
            2   C1z C     0.4621    0.3172
            3   C1z C    -0.7448   -0.7690
            4   C1y C     0.3207   -0.9931
            5   C1y C    -0.3345    0.5069
            6   C1y C     1.2828    0.3172
            7   C1y C     1.2103   -0.0138
            8   C1y C     0.2069    1.1000
            9   C1z C    -1.4172   -0.2828
            10  O2x O     0.5138   -0.2966
            11  C7x C    -0.7448   -1.5931
            12  C1y C     1.1207   -0.8241
            13  O7x O    -0.0172   -1.7448
            14  C1y C    -1.1621    0.5069
            15  O1a O    -0.5862   -0.0172
            16  O7x O     1.5345    1.1000
            17  C1d C     2.0000    0.2069
            18  C7x C     0.8690    1.5828
            19  O1a O     0.2000    1.9276
            20  C1y C    -2.2483   -0.2828
            21  O1a O    -1.6379   -1.0759
            22  O7x O    -1.3828   -2.1138
            23  O1a O     1.9207   -1.0138
            24  O7x O    -1.8379    0.9966
            25  C1a C     2.4483   -0.4862
            26  C1a C     2.7034    0.6414
            27  C1a C     2.8103   -0.0034
            28  O7x O     0.8690    2.4069
            29  C7x C    -2.5103    0.5069
            30  C1a C    -2.4690   -1.0759
            31  O7x O    -3.2966    0.7586
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1
            20    9  21 1 #Down
            21   11  22 2
            22   12  23 1 #Up
            23   14  24 1
            24   17  25 1
            25   17  26 1
            26   17  27 1
            27   18  28 2
            28   20  29 1
            29   20  30 1 #Down
            30   29  31 2
            31    6  10 1 #Up
            32    7  12 1
            33    9  14 1
            34   11  13 1
            35   16  18 1
            36   24  29 1


entry: C07604
name: --- - Ginkgolide J - BN 52024
formula: C20H24O10
kcf:
ATOM        30
            1   C1z C    -0.1034   -0.2862
            2   C1z C    -0.7586   -0.7621
            3   C1z C     0.4379    0.3172
            4   C1y C     0.3000   -0.9897
            5   C1x C    -0.3517    0.5034
            6   C1z C    -1.4310   -0.2828
            7   O2x O     0.4897   -0.3000
            8   C7x C    -0.7586   -1.5862
            9   C1y C     1.2552    0.3172
            10  C1y C     1.1828   -0.0138
            11  C1y C     0.1828    1.0931
            12  C1y C     1.0966   -0.8207
            13  O7x O    -0.0345   -1.7379
            14  C1y C    -1.1759    0.5034
            15  C1y C    -2.2586   -0.2828
            16  O1a O    -1.6448   -1.0724
            17  O7x O    -1.3966   -2.1000
            18  O7x O     1.5103    1.0966
            19  C1d C     1.9690    0.2069
            20  C7x C     0.8483    1.5724
            21  O1a O     0.1793    1.9172
            22  O1a O     1.8897   -1.0103
            23  O7x O    -1.8448    0.9931
            24  C7x C    -2.5138    0.5034
            25  C1a C    -2.4759   -1.0724
            26  C1a C     2.4172   -0.4828
            27  C1a C     2.6655    0.6379
            28  C1a C     2.7759   -0.0069
            29  O7x O     0.8483    2.3931
            30  O7x O    -3.2966    0.7552
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1 #Down
            16    8  17 2
            17    9  18 1
            18   10  19 1 #Down
            19   11  20 1
            20   11  21 1 #Up
            21   12  22 1 #Up
            22   14  23 1
            23   15  24 1
            24   15  25 1 #Down
            25   19  26 1
            26   19  27 1
            27   19  28 1
            28   20  29 2
            29   24  30 2
            30    6  14 1
            31    9   7 1 #Up
            32    8  13 1
            33   10  12 1
            34   18  20 1
            35   23  24 1


entry: C07605
name: --- - Bilobalide
formula: C15H18O8
kcf:
ATOM        23
            1   C1z C    -0.0379    0.2172
            2   C1z C    -0.7586   -0.2103
            3   C1z C     0.6034   -0.2103
            4   C1y C     0.7897    0.2724
            5   C1y C    -0.3379    1.0759
            6   C1y C    -0.4966   -1.0035
            7   C7x C    -0.7966   -0.6241
            8   C1x C    -1.5655    0.0138
            9   C1x C     0.3414   -1.0035
            10  C1d C     1.4069    0.0138
            11  O1a O     1.0207   -0.9276
            12  O7x O    -0.0379   -0.3759
            13  O7x O     1.0138    1.0793
            14  C7x C     0.3345    1.5690
            15  O1a O    -0.7621    1.8103
            16  O7x O    -1.2241   -1.4207
            17  O7x O    -1.2724   -0.7897
            18  C7x C    -1.9931   -0.7069
            19  C1a C     1.9207   -0.7069
            20  C1a C     2.2172   -0.2034
            21  C1a C     2.1345    0.4379
            22  O7x O     0.3276    2.4103
            23  O7x O    -2.8310   -0.7034
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1 #Down
            10    3  11 1 #Up
            11    4  12 1 #Up
            12    4  13 1
            13    5  14 1
            14    5  15 1 #Up
            15    6  16 1 #Down
            16    7  17 2
            17    8  18 1
            18   10  19 1
            19   10  20 1
            20   10  21 1
            21   14  22 2
            22   18  23 2
            23    6   9 1
            24    7  12 1
            25   13  14 1
            26   16  18 1


entry: C07606
name: --- - Hypericin
formula: C30H16O8
kcf:
ATOM        38
            1   C8y C     0.0069    0.4138
            2   C8y C    -0.0069   -0.3897
            3   C8y C    -0.7138    0.8276
            4   C8y C     0.7172    0.8207
            5   C8y C    -0.7207   -0.8138
            6   C8y C     0.7138   -0.8241
            7   C8y C    -1.4345    0.4138
            8   C8y C    -0.7172    1.6552
            9   C8y C     1.4345    0.4069
            10  C8y C     0.7172    1.6483
            11  C8y C    -1.4310   -0.4103
            12  C8y C    -0.7103   -1.6414
            13  C8y C     1.4241   -0.4138
            14  C8y C     0.7103   -1.6552
            15  C8y C    -2.1483    0.8276
            16  C5x C     0.0034    2.0690
            17  C8y C    -1.4310    2.0724
            18  C8y C     2.1483    0.8103
            19  C8y C     1.4414    2.0586
            20  C8y C    -2.1414   -0.8345
            21  C5x C     0.0000   -2.0517
            22  C8y C    -1.4207   -2.0724
            23  C8y C     2.1345   -0.8276
            24  C8y C     1.4207   -2.0552
            25  C8x C    -2.1483    1.6552
            26  C1a C    -2.8690    0.4103
            27  O5x O     0.0103    2.8966
            28  O1a O    -1.4310    2.9000
            29  C8x C     2.1552    1.6345
            30  O1a O     2.8621    0.3897
            31  O1a O     1.4517    2.8862
            32  C8x C    -2.1483   -1.6621
            33  C1a C    -2.8655   -0.4172
            34  O5x O    -0.0069   -2.8828
            35  O1a O    -1.4069   -2.9000
            36  C8x C     2.1310   -1.6483
            37  O1a O     2.8517   -0.4138
            38  O1a O     1.4207   -2.8828
BOND        45
            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     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    7  15 2
            15    8  16 1
            16    8  17 1
            17    9  18 2
            18   10  19 1
            19   11  20 2
            20   12  21 1
            21   12  22 1
            22   13  23 2
            23   14  24 1
            24   15  25 1
            25   15  26 1
            26   16  27 2
            27   17  28 1
            28   18  29 1
            29   18  30 1
            30   19  31 1
            31   20  32 1
            32   20  33 1
            33   21  34 2
            34   22  35 1
            35   23  36 1
            36   23  37 1
            37   24  38 1
            38    7  11 1
            39    9  13 1
            40   10  16 1
            41   14  21 1
            42   17  25 2
            43   19  29 2
            44   22  32 2
            45   24  36 2


entry: C07607
name: --- - Gonadorelin
formula: C55H75N17O13
kcf:
ATOM        85
            1   C8y C    25.6231  -12.3737
            2   C8y C    25.1823  -13.6866
            3   C8y C    27.0110  -12.3737
            4   C8x C    24.9386  -11.1454
            5   C1b C    23.9915  -14.3710
            6   C8x C    26.3075  -14.5116
            7   N4x N    27.4328  -13.7053
            8   C8x C    27.7235  -11.1829
            9   C8x C    25.6419   -9.9451
            10  C1c C    24.0010  -15.7587
            11  C8x C    27.0390   -9.9639
            12  N1b N    22.7912  -16.4526
            13  C5a C    25.1918  -16.4431
            14  C5a C    21.6005  -15.7682
            15  N1b N    26.3826  -15.7587
            16  O5a O    25.1918  -17.8310
            17  C1c C    20.4097  -16.4619
            18  O5a O    21.6005  -14.3803
            19  C1c C    27.5736  -16.4339
            20  C1b C    20.4097  -17.8403
            21  N1b N    19.2094  -15.7774
            22  C5a C    28.7832  -15.7494
            23  C1b C    27.5829  -17.8215
            24  C8y C    21.6100  -18.5250
            25  C5a C    18.0091  -16.4714
            26  N1b N    29.9647  -16.4246
            27  O5a O    28.7832  -14.3615
            28  O1a O    28.7832  -18.5062
            29  C8x C    22.9122  -18.0686
            30  N5x N    21.6561  -19.9177
            31  C1y C    16.8276  -15.7774
            32  O5a O    18.0091  -17.8590
            33  C1c C    31.1650  -15.7399
            34  N4x N    23.7677  -19.1523
            35  C8x C    22.9822  -20.3105
            36  N1x N    16.8043  -14.4021
            37  C1x C    15.5190  -16.2039
            38  C1b C    31.1650  -14.3522
            39  C5a C    32.3745  -16.4246
            40  C5x C    15.5072  -13.9972
            41  C1x C    14.7153  -15.1138
            42  C8y C    32.3745  -13.6490
            43  N1b N    33.5560  -15.7211
            44  O5a O    32.3745  -17.8027
            45  O5x O    15.0666  -12.6707
            46  C8x C    33.5560  -14.3522
            47  C8x C    32.3557  -12.2611
            48  C1b C    34.7560  -16.4151
            49  C8x C    34.7560  -13.6490
            50  C8x C    33.5465  -11.5767
            51  C5a C    35.9471  -15.7211
            52  C8y C    34.7560  -12.2611
            53  N1b N    37.1475  -16.4058
            54  O5a O    35.9471  -14.3427
            55  O1a O    35.9471  -11.5672
            56  C1c C    38.3382  -15.7211
            57  C5a C    39.5478  -16.3871
            58  C1b C    38.3382  -14.3335
            59  N1b N    40.7481  -15.7119
            60  O5a O    39.5478  -17.7842
            61  C1c C    39.5478  -13.6303
            62  C1c C    41.9296  -16.3871
            63  C1a C    39.5385  -12.2424
            64  C1a C    40.7481  -14.3335
            65  C5a C    43.1299  -15.7024
            66  C1b C    41.9296  -17.7842
            67  N1y N    44.2644  -16.3871
            68  O5a O    43.1299  -14.3240
            69  C1b C    40.7481  -18.4592
            70  C1y C    45.6520  -16.3496
            71  C1x C    43.8706  -17.7092
            72  C1b C    40.7481  -19.8471
            73  C1x C    46.1116  -17.6529
            74  C5a C    46.8523  -15.6556
            75  C1x C    45.0051  -18.4967
            76  N1b N    39.5385  -20.5408
            77  N1b N    48.0433  -16.3496
            78  O5a O    46.8523  -14.2677
            79  C2c C    38.3287  -19.8471
            80  C1b C    48.0243  -19.2469
            81  N1a N    38.3287  -18.4499
            82  N2a N    37.1192  -20.5408
            83  C5a C    46.8243  -19.9409
            84  N1a N    46.8243  -21.3193
            85  O5a O    45.6240  -19.2469
BOND        90
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 1
            66   65  67 1
            67   65  68 2
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   74  77 1
            77   74  78 2
            78   76  79 1
            79   77  80 1
            80   79  81 1
            81   79  82 2
            82   80  83 1
            83   83  84 1
            84   83  85 2
            85    6   7 1
            86    9  11 1
            87   34  35 1
            88   40  41 1
            89   50  52 1
            90   73  75 1


entry: C07608
name: --- - Hyperforin
formula: C35H52O4
kcf:
ATOM        39
            1   C1z C    -0.1276    0.9897
            2   C1z C     0.4483    0.4172
            3   C5x C    -0.1310   -0.1517
            4   C2y C    -0.9379    0.9897
            5   C5a C     0.5724    1.4000
            6   C1y C     0.4483   -0.3931
            7   C1b C     1.1483    0.8276
            8   C1a C     1.1483    0.0103
            9   C1z C    -0.9379   -0.9690
            10  O5x O    -0.8172    0.1414
            11  C2y C    -1.5138    0.4172
            12  O1a O    -0.9414    1.8035
            13  C1c C     0.5724    2.2103
            14  O5a O     1.3897    1.4000
            15  C1x C    -0.1276   -0.9690
            16  C1b C     1.1483   -0.8000
            17  C1b C     1.8517    0.4241
            18  C5x C    -1.5138   -0.3931
            19  C1b C    -0.9414   -1.7793
            20  C1b C    -2.2207    0.8241
            21  C1a C     1.2724    2.6241
            22  C1a C    -0.1345    2.6207
            23  C2b C     1.1448   -1.6138
            24  C2b C     2.5517    0.8310
            25  O5x O    -2.2207   -0.7966
            26  C2b C    -1.5207   -2.3552
            27  C2b C    -2.2276    1.6379
            28  C2c C     1.8483   -2.0172
            29  C2c C     3.2586    0.4276
            30  C2c C    -1.5276   -3.1690
            31  C2c C    -2.9345    2.0448
            32  C1a C     1.8448   -2.8310
            33  C1a C     2.5483   -1.6103
            34  C1a C     3.9586    0.8379
            35  C1a C     3.2517   -0.3828
            36  C1a C    -2.2310   -3.5724
            37  C1a C    -0.8207   -3.5759
            38  C1a C    -2.9379    2.8586
            39  C1a C    -3.6379    1.6414
BOND        40
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     9   3 1 #Up
            9     3  10 2
            10    4  11 2
            11    4  12 1
            12    5  13 1
            13    5  14 2
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1
            17    9  18 1
            18    9  19 1
            19   11  20 1
            20   13  21 1
            21   13  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 2
            25   19  26 1
            26   20  27 1
            27   23  28 2
            28   24  29 2
            29   26  30 2
            30   27  31 2
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   31  39 1
            39    9  15 1
            40   11  18 1


entry: C07609
name: --- - Parthenolide
formula: C15H20O3
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        18
            1   C1y C    -0.5000    0.1483
            2   C1y C     0.2172   -0.2759
            3   C1z C    -1.2069   -0.2655
            4   O2x O    -0.4931   -0.6690
            5   C1y C     0.9379    0.1414
            6   O7x O     0.3862   -1.0897
            7   C1x C    -1.9310    0.1483
            8   C1a C    -1.9310   -0.6724
            9   C2y C     1.5586   -0.4172
            10  C1x C     0.9414    0.9724
            11  C7x C     1.2172   -1.1759
            12  C1x C    -1.9310    0.9793
            13  C2a C     2.3690   -0.2448
            14  C1x C     0.2241    1.3862
            15  O7x O     1.6310   -1.8966
            16  C2x C    -1.2103    1.3897
            17  C2y C    -0.4966    0.9793
            18  C1a C     0.2172    0.5621
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18    3   4 1 #Down
            19    9  11 1
            20   16  17 2


entry: C07610
name: --- - Silymarin - Silibinin
formula: C25H22O10
kcf:
ATOM        35
            1   C1y C     1.8448    0.4483
            2   C8y C     2.5621    0.0276
            3   C1y C     1.8483    1.2793
            4   O2x O     1.1241    0.0345
            5   C8x C     3.2759    0.4448
            6   C8x C     2.5517   -0.8000
            7   O2x O     1.1310    1.6931
            8   C1b C     2.5621    1.6965
            9   C8y C     0.4069    0.4552
            10  C8y C     3.9931    0.0241
            11  C8x C     3.2690   -1.2138
            12  C8y C     0.4103    1.2828
            13  O1a O     3.2793    1.2828
            14  C8x C    -0.3069    0.0379
            15  C8y C     3.9897   -0.8069
            16  O2a O     4.7138    0.4379
            17  C8x C    -0.3069    1.6965
            18  C8y C    -1.0207    0.4552
            19  O1a O     4.7069   -1.2207
            20  C1a C     5.4241    0.0207
            21  C8x C    -1.0207    1.2828
            22  C1y C    -1.7414    0.0379
            23  O2x O    -2.4586    0.4552
            24  C1y C    -1.7379   -0.7897
            25  C8y C    -3.1759    0.0345
            26  C5x C    -2.4552   -1.2034
            27  O1a O    -1.0207   -1.2000
            28  C8y C    -3.1759   -0.7897
            29  C8x C    -3.8931    0.4517
            30  O5x O    -2.4552   -2.0310
            31  C8y C    -3.8897   -1.2000
            32  C8y C    -4.6069    0.0345
            33  C8x C    -4.6069   -0.7897
            34  O1a O    -3.8897   -2.0310
            35  O1a O    -5.3276    0.4517
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31   29  32 2
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35    9  12 2
            36   11  15 1
            37   18  21 1
            38   26  28 1
            39   32  33 1


entry: C07611
name: --- - Kavapyrone
formula: C14H16O3
kcf:
ATOM        17
            1   C1y C     0.6310    0.0759
            2   C1x C     0.6276   -0.7517
            3   O7x O     1.3517    0.4862
            4   C2b C    -0.0828    0.4897
            5   C2y C     1.3448   -1.1724
            6   C7x C     2.0690    0.0690
            7   C2b C    -0.8000    0.0759
            8   C2x C     2.0655   -0.7621
            9   O2a O     1.3414   -2.0035
            10  O7x O     2.7793    0.4897
            11  C2y C    -1.5138    0.4897
            12  C1a C     2.0517   -2.4103
            13  C2x C    -1.5138    1.3172
            14  C2x C    -2.2310    0.0759
            15  C2x C    -2.2310    1.7345
            16  C1x C    -2.9483    0.4897
            17  C1x C    -2.9483    1.3172
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    6   8 1
            18   16  17 1


entry: C07612
name: --- - Leuprolide - Leuprorelin
formula: C59H84N16O12
kcf:
ATOM        87
            1   C8y C    19.3090  -17.1455
            2   C8y C    19.7209  -15.8141
            3   C1b C    18.1117  -17.8544
            4   C8x C    20.4490  -17.9502
            5   C8y C    21.1099  -15.7949
            6   C8x C    19.0120  -14.6168
            7   C1c C    18.1309  -19.6125
            8   N4x N    21.5601  -17.1072
            9   C8x C    21.7899  -14.5879
            10  C8x C    19.6923  -13.4004
            11  N1b N    16.9336  -20.3117
            12  C5a C    19.3473  -20.2734
            13  C8x C    21.0907  -13.3907
            14  C5a C    15.7169  -19.6317
            15  N1b N    20.5446  -19.5647
            16  O5a O    19.2870  -21.6623
            17  C1c C    14.5197  -20.3309
            18  O5a O    15.7583  -18.2333
            19  C1c C    21.7515  -20.2350
            20  C1b C    14.4688  -22.2895
            21  N1b N    13.3032  -19.6606
            22  C5a C    22.9585  -19.5358
            23  C1b C    21.7707  -21.6431
            24  C8y C    15.7553  -22.9887
            25  C5a C    12.1057  -20.3692
            26  N1b N    24.1847  -20.2256
            27  O5a O    22.9394  -18.1277
            28  O1a O    22.9874  -22.3234
            29  C1y C    10.8893  -19.6892
            30  O5a O    12.1249  -21.7678
            31  C1c C    25.3819  -19.5072
            32  C1x C     9.6248  -20.2639
            33  N1x N    10.7265  -18.3002
            34  C1b C    25.3916  -18.1183
            35  C5a C    26.6081  -20.1970
            36  C1x C     8.6765  -19.2486
            37  C5x C     9.3854  -18.0319
            38  C8y C    26.5189  -17.3902
            39  N1b N    27.8245  -19.4975
            40  O5a O    26.6272  -21.6145
            41  O5x O     8.7820  -16.7677
            42  C8x C    27.8245  -18.0800
            43  C8x C    26.5506  -15.9918
            44  C1c C    29.0604  -20.1970
            45  C8x C    28.9615  -17.3616
            46  C8x C    27.7673  -15.2829
            47  C5a C    30.2768  -19.4783
            48  C1b C    29.0698  -22.5659
            49  C8y C    29.0029  -15.9630
            50  N1b N    31.5029  -20.1778
            51  O5a O    30.3276  -18.0800
            52  O1a O    30.2001  -15.2446
            53  C1c C    32.6907  -19.4592
            54  C5a C    33.8974  -20.1489
            55  C1b C    32.6716  -17.6502
            56  N1b N    35.1236  -19.4497
            57  O5a O    33.8563  -21.5667
            58  C1c C    33.8688  -16.9416
            59  C1c C    36.3497  -20.1489
            60  C1a C    33.8688  -15.5430
            61  C1a C    35.0950  -17.6408
            62  C5a C    37.5662  -19.4208
            63  C1b C    36.3497  -21.5476
            64  N1y N    38.7923  -20.1011
            65  O5a O    37.5662  -18.0127
            66  C1b C    35.1428  -22.2370
            67  C1y C    40.1812  -20.1011
            68  C1x C    38.3612  -21.4325
            69  C1b C    35.1428  -23.6357
            70  C1x C    40.6124  -21.4325
            71  C5a C    41.5032  -19.3828
            72  C1x C    39.4820  -22.2467
            73  N1b N    33.9358  -24.3349
            74  N1b N    42.7771  -20.1681
            75  O5a O    41.5318  -17.8788
            76  C2c C    32.7385  -23.6357
            77  C1b C    42.7580  -21.6623
            78  N1a N    32.7291  -22.2467
            79  N2a N    31.5413  -24.3446
            80  C1a C    43.9509  -22.3820
            81  C8x C    15.9336  -24.3479
            82  N5x N    17.2814  -24.5983
            83  C8x C    17.9361  -23.3939
            84  N4x N    16.9929  -22.3991
            85  C1c C    27.8595  -23.2768
            86  C1a C    26.6566  -22.5946
            87  C1a C    27.8704  -24.7100
BOND        92
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   29  32 1
            32   29  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 2
            40   37  41 2
            41   38  42 2
            42   38  43 1
            43   39  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 1
            47   44  48 1
            48   45  49 2
            49   47  50 1
            50   47  51 2
            51   49  52 1
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   56  59 1
            59   58  60 1
            60   58  61 1
            61   59  62 1
            62   59  63 1
            63   62  64 1
            64   62  65 2
            65   63  66 1
            66   64  67 1
            67   64  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74   71  75 2
            75   73  76 1
            76   74  77 1
            77   76  78 1
            78   76  79 2
            79    5   8 1
            80   10  13 1
            81   36  37 1
            82   46  49 1
            83   70  72 1
            84   77  80 1
            85   24  81 2
            86   81  82 1
            87   82  83 2
            88   83  84 1
            89   24  84 1
            90   48  85 1
            91   85  86 1
            92   85  87 1


entry: C07613
name: --- - Nafarelin
formula: C66H83N17O13
kcf:
ATOM        96
            1   C8y C    18.8879  -14.0098
            2   C8y C    19.2919  -12.6851
            3   C1b C    17.6948  -14.6956
            4   C8x C    20.0153  -14.8084
            5   C8y C    20.6638  -12.6756
            6   C8x C    18.5874  -11.5106
            7   C1c C    17.6948  -16.0766
            8   N4x N    21.1147  -13.9815
            9   C8x C    21.3400  -11.4730
            10  C8x C    19.2639  -10.3079
            11  N1b N    16.5017  -16.7719
            12  C5a C    18.8879  -16.7719
            13  C8x C    20.6450  -10.2891
            14  C5a C    15.3086  -16.0766
            15  N1b N    20.0812  -16.0766
            16  O5a O    18.8879  -18.1435
            17  C1c C    14.1153  -16.7719
            18  O5a O    15.3086  -14.6956
            19  C1c C    21.2743  -16.7719
            20  C1b C    14.1153  -18.1435
            21  N1b N    12.9222  -16.0766
            22  C5a C    22.4769  -16.0766
            23  C1b C    21.2743  -18.1435
            24  C8y C    15.3086  -18.8292
            25  C5a C    11.7291  -16.7719
            26  N1b N    23.6608  -16.7719
            27  O5a O    22.4769  -14.6956
            28  O1a O    22.4769  -18.8292
            29  C8x C    16.5674  -18.2843
            30  N5x N    15.4495  -20.2103
            31  C1y C    10.5265  -16.0766
            32  O5a O    11.7291  -18.1435
            33  C1c C    24.8538  -16.0766
            34  N4x N    17.4883  -19.3085
            35  C8x C    16.8022  -20.5016
            36  C1x C     9.2770  -16.6308
            37  N1x N    10.3857  -14.6956
            38  C1b C    24.8538  -14.6956
            39  C5a C    26.0565  -16.7719
            40  C1x C     8.3561  -15.6069
            41  C5x C     9.0326  -14.4136
            42  C8y C    26.0565  -14.0098
            43  N1b N    27.2403  -16.0766
            44  O5a O    26.0469  -17.9743
            45  O5x O     8.4785  -13.1453
            46  C8x C    27.2307  -14.6956
            47  C8x C    26.0469  -12.6287
            48  C1c C    28.4426  -16.7719
            49  C8x C    28.4333  -14.0098
            50  C8x C    27.2307  -11.9427
            51  C1b C    28.4009  -18.9516
            52  C5a C    29.6360  -16.0766
            53  C8y C    28.4333  -12.6287
            54  C8y C    27.2683  -19.6278
            55  N1b N    30.8290  -16.7719
            56  O5a O    29.6360  -14.6956
            57  O1a O    29.6264  -11.9427
            58  C8x C    27.2779  -21.0089
            59  C8x C    26.0845  -18.9516
            60  C1c C    32.0221  -16.0766
            61  C8y C    26.0845  -21.7042
            62  C8x C    24.8914  -19.6373
            63  C5a C    33.2155  -16.7719
            64  C1b C    32.0221  -14.6956
            65  C8y C    24.8914  -21.0089
            66  C8x C    26.0845  -23.0853
            67  N1b N    34.4086  -16.0766
            68  O5a O    33.2155  -18.1435
            69  C1c C    33.2155  -14.0098
            70  C8x C    23.7076  -21.7042
            71  C8x C    24.8914  -23.7710
            72  C1c C    35.6016  -16.7719
            73  C1a C    34.4086  -14.6956
            74  C1a C    33.2155  -12.6287
            75  C8x C    23.7076  -23.0757
            76  C5a C    36.7950  -16.0766
            77  C1b C    35.6016  -18.1435
            78  N1y N    37.9881  -16.7719
            79  O5a O    36.7950  -14.6956
            80  C1b C    34.4086  -18.8292
            81  C1y C    39.3691  -16.7812
            82  C1x C    37.5560  -18.0871
            83  C1b C    34.4086  -20.2103
            84  C1x C    39.7920  -18.0966
            85  C5a C    40.5622  -16.0859
            86  C1x C    38.6738  -18.8952
            87  N1b N    33.2155  -20.9056
            88  N1b N    41.7553  -16.7812
            89  O5a O    40.5622  -14.7144
            90  C2c C    32.0221  -20.2103
            91  C1b C    41.8024  -19.7125
            92  N1a N    32.0221  -18.8292
            93  N2a N    30.8290  -20.9056
            94  C5a C    40.6094  -20.4076
            95  N1a N    40.6094  -21.7887
            96  O5a O    39.4067  -19.7125
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 2
            65   61  66 1
            66   63  67 1
            67   63  68 2
            68   64  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   69  73 1
            73   69  74 1
            74   70  75 2
            75   72  76 1
            76   72  77 1
            77   76  78 1
            78   76  79 2
            79   77  80 1
            80   78  81 1
            81   78  82 1
            82   80  83 1
            83   81  84 1
            84   81  85 1
            85   82  86 1
            86   83  87 1
            87   85  88 1
            88   85  89 2
            89   87  90 1
            90   88  91 1
            91   90  92 1
            92   90  93 2
            93   91  94 1
            94   94  95 1
            95   94  96 2
            96    5   8 1
            97   10  13 1
            98   34  35 1
            99   40  41 1
            100  50  53 1
            101  62  65 1
            102  71  75 1
            103  84  86 1


entry: C07615
name: --- - Carbimazole
formula: C7H10N2O2S
kcf:
ATOM        12
            1   N4y N     0.0931    0.0241
            2   C8y C     0.7793   -0.4448
            3   C8x C    -0.5586   -0.4793
            4   C7a C     0.0862    0.8517
            5   N4y N     0.5379   -1.2379
            6   S0  S     1.5552   -0.1690
            7   C8x C    -0.2862   -1.2552
            8   O7a O    -0.6345    1.2552
            9   O7a O     0.7966    1.2690
            10  C1a C     1.0414   -1.8931
            11  C1b C    -1.3448    0.8345
            12  C1a C    -2.0621    1.2414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    5   7 1


entry: C07616
name: --- - Amphenone B
formula: C16H18N2O
kcf:
ATOM        19
            1   C1d C     0.0655   -0.1138
            2   C8y C     0.7828    0.3034
            3   C8y C    -0.6552   -0.5276
            4   C5a C    -0.3517    0.6034
            5   C1a C     0.4828   -0.8345
            6   C8x C     0.7828    1.1310
            7   C8x C     1.5035   -0.1138
            8   C8x C    -0.6552   -1.3552
            9   C8x C    -1.3690   -0.1138
            10  C1a C    -1.1793    0.6034
            11  O5a O     0.0655    1.3241
            12  C8x C     1.5035    1.5448
            13  C8x C     2.2207    0.3034
            14  C8x C    -1.3690   -1.7724
            15  C8x C    -2.0897   -0.5276
            16  C8y C     2.2207    1.1310
            17  C8y C    -2.0897   -1.3552
            18  N1a N     2.9345    1.5448
            19  N1a N    -2.8034   -1.7724
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   12  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   13  16 1
            20   15  17 2


entry: C07617
name: --- - Aminoglutethimide
formula: C13H16N2O2
kcf:
ATOM        17
            1   C1z C    20.6487  -17.7690
            2   C8y C    21.8528  -17.0618
            3   C5x C    19.4093  -17.0852
            4   C1x C    20.6487  -19.1720
            5   C1b C    21.8470  -18.4646
            6   C8x C    23.0629  -17.7456
            7   C8x C    21.8354  -15.6588
            8   N1x N    18.2052  -17.7690
            9   O5x O    19.4093  -15.6705
            10  C1x C    19.4093  -19.8735
            11  C1a C    23.2500  -18.4646
            12  C8x C    24.2671  -17.0384
            13  C8x C    23.0395  -14.9514
            14  C5x C    18.2052  -19.1720
            15  C8y C    24.2554  -15.6412
            16  O5x O    16.9952  -19.8675
            17  N1a N    25.4595  -14.9280
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   14  16 2
            16   15  17 1
            17   10  14 1
            18   13  15 1


entry: C07618
name: --- - Mestranol
formula: C21H26O2
kcf:
ATOM        23
            1   C1y C    28.0205  -19.5683
            2   C1y C    26.7753  -20.2228
            3   C1z C    27.9683  -18.2301
            4   C1x C    30.2680  -19.6088
            5   C1y C    25.6283  -19.5335
            6   C1x C    26.7636  -21.5665
            7   C1z C    29.1442  -17.5814
            8   C1x C    26.8216  -17.5409
            9   C1a C    27.9915  -16.9616
            10  C1x C    30.2852  -18.2708
            11  C8y C    24.4524  -20.1879
            12  C1x C    25.6515  -18.1954
            13  C1x C    25.5878  -22.2153
            14  C3b C    30.3839  -16.8343
            15  C8y C    24.4409  -21.5317
            16  C8x C    23.2941  -19.4987
            17  C3a C    31.6291  -16.0812
            18  C8x C    23.2650  -22.1980
            19  C8x C    22.1182  -20.1648
            20  C8y C    22.1066  -21.5144
            21  O2a O    20.9249  -22.1804
            22  C1a C    19.7607  -21.4970
            23  O1a O    29.1442  -15.9142
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Down
            14   11  15 2
            15   11  16 1
            16   14  17 3
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22    7  10 1
            23    8  12 1
            24   13  15 1
            25   19  20 1
            26    7  23 1 #Up


entry: C07619
name: --- - Quinestrol
formula: C25H32O2
kcf:
ATOM        27
            1   C1y C    28.8047  -18.8708
            2   C1z C    28.7815  -17.5293
            3   C1y C    27.6556  -19.5649
            4   C1x C    31.0563  -18.9058
            5   C1z C    29.9306  -16.8410
            6   C1x C    27.6090  -16.8818
            7   C1a C    28.7639  -16.1527
            8   C1y C    26.4832  -18.9175
            9   C1x C    27.6266  -20.9124
            10  C1x C    31.1030  -17.4943
            11  C3b C    31.0270  -16.0827
            12  O1a O    29.9247  -15.0561
            13  C1x C    26.4541  -17.5760
            14  C8y C    25.3342  -19.6175
            15  C1x C    26.5475  -21.6123
            16  C3a C    32.1412  -15.3186
            17  C8y C    25.3634  -20.9648
            18  C8x C    24.1384  -18.9700
            19  C8x C    24.2142  -21.6764
            20  C8x C    23.0536  -19.6816
            21  C8y C    23.0244  -21.0348
            22  O2a O    21.8694  -21.7464
            23  C1y C    20.6796  -21.0989
            24  C1x C    20.4988  -19.7574
            25  C1x C    19.4548  -21.6764
            26  C1x C    19.1630  -19.5124
            27  C1x C    18.5214  -20.7024
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 3
            16   14  17 2
            17   14  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    5  10 1
            28    8  13 1
            29   15  17 1
            30   20  21 1
            31   26  27 1


entry: C07620
name: --- - Diethylstilbestrol
formula: C18H20O2
kcf:
ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6235
            4   C1b C    22.9759  -15.6119
            5   C8y C    22.9875  -18.4081
            6   C1b C    20.5700  -18.4081
            7   C8x C    19.3349  -16.3168
            8   C8x C    20.5467  -14.2197
            9   C1a C    24.1875  -16.3052
            10  C8x C    22.9875  -19.8063
            11  C8x C    24.1992  -17.7032
            12  C1a C    19.3582  -17.7148
            13  C8x C    18.1233  -15.6235
            14  C8x C    19.3349  -13.5147
            15  C8x C    24.2051  -20.5053
            16  C8x C    25.4167  -18.4022
            17  C8y C    18.1233  -14.2197
            18  C8y C    25.4167  -19.8003
            19  O1a O    16.9058  -13.5147
            20  O1a O    26.6285  -20.5053
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1


entry: C07621
name: --- - Methallenestril
formula: C18H22O3
kcf:
ATOM        21
            1   C1c C     1.1345   -0.5414
            2   C8y C     0.4310   -0.1276
            3   C1d C     1.8379   -0.1379
            4   C1b C     1.1310   -1.3552
            5   C8x C    -0.2690   -0.5310
            6   C8x C     0.4345    0.6793
            7   C6a C     2.5414   -0.5483
            8   C1a C     1.2448    0.6034
            9   C1a C     2.4414    0.6483
            10  C1a C     0.4207   -1.7552
            11  C8y C    -0.9690   -0.1207
            12  C8x C    -0.2586    1.0862
            13  O6a O     3.2483   -0.1448
            14  O6a O     2.5379   -1.3621
            15  C8y C    -0.9655    0.6862
            16  C8x C    -1.6724   -0.5276
            17  C8x C    -1.6655    1.0931
            18  C8x C    -2.3759   -0.1241
            19  C8y C    -2.3724    0.6897
            20  O2a O    -3.0759    1.0966
            21  C1a C    -3.7793    0.6931
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   12  15 1
            22   18  19 1


entry: C07622
name: --- - Voriconazole - Vfend
formula: C16H14F3N5O
kcf:
ATOM        25
            1   C1d C    25.0014  -20.8416
            2   C8y C    25.0014  -18.5274
            3   C1c C    23.8241  -21.5118
            4   C1b C    26.1673  -21.5178
            5   O1a O    25.0014  -22.1939
            6   C8y C    26.1614  -17.8513
            7   C8x C    23.8241  -17.8513
            8   C8y C    22.6232  -20.8240
            9   C1a C    23.8181  -22.8992
            10  N4y N    27.3447  -20.8357
            11  C8x C    26.1614  -16.5049
            12  X   F    27.3389  -18.5274
            13  C8x C    23.8241  -16.5049
            14  C8y C    21.4225  -21.5118
            15  N5x N    22.6349  -19.4367
            16  C8x C    27.4030  -19.4950
            17  N5x N    28.5688  -21.3895
            18  C8y C    25.0014  -15.8228
            19  C8x C    20.2216  -20.8183
            20  X   F    21.4225  -22.8992
            21  C8x C    21.4283  -18.7374
            22  N5x N    28.7960  -19.2095
            23  C8x C    29.4839  -20.3869
            24  X   F    25.0014  -14.4647
            25  N5x N    20.2216  -19.4310
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   14  19 2
            19   14  20 1
            20   15  21 1
            21   16  22 2
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   13  18 1
            26   21  25 2
            27   22  23 1


entry: C07624
name: --- - Abacavir
formula: C14H18N6O
kcf:
ATOM        21
            1   C8y C    26.2065  -13.9163
            2   C8y C    24.9726  -14.8226
            3   C8y C    27.4580  -14.4659
            4   N5x N    25.8322  -12.6941
            5   N4y N    23.9082  -14.0859
            6   N5x N    25.1071  -16.2437
            7   N1b N    28.5632  -13.6472
            8   N5x N    27.6217  -15.9513
            9   C8x C    24.3821  -12.6881
            10  C1y C    22.6160  -14.5010
            11  C8y C    26.4288  -16.8342
            12  C1y C    29.8497  -14.2087
            13  C1x C    21.4757  -13.6531
            14  C2x C    22.1891  -15.7524
            15  N1a N    26.5808  -18.2260
            16  C1x C    30.6802  -15.3256
            17  C1x C    31.2356  -14.0331
            18  C1y C    20.3762  -14.4425
            19  C2x C    20.8031  -15.7524
            20  C1b C    19.0721  -14.0331
            21  O1a O    17.9611  -14.8694
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9    10   5 1 #Up
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 1 #Up
            20   20  21 1
            21    5   9 1
            22    8  11 1
            23   16  17 1
            24   18  19 1


entry: C07625
name: --- - Chloroquine
formula: C18H26ClN3
kcf:
ATOM        22
            1   N1b N    26.3943  -14.2238
            2   C1c C    27.6024  -13.5295
            3   C1b C    28.8102  -14.2296
            4   C1a C    27.6082  -12.1290
            5   C1b C    30.0242  -13.5352
            6   C1b C    31.2261  -14.2355
            7   N1c N    32.4400  -13.5470
            8   C1b C    33.6478  -14.2471
            9   C1b C    32.3757  -12.1464
            10  C1a C    34.8559  -13.5527
            11  C1a C    33.5837  -11.4521
            12  C8y C    26.3920  -15.6501
            13  C8y C    25.1584  -16.3600
            14  C8y C    25.1564  -17.7568
            15  N5x N    26.3650  -18.4569
            16  C8x C    27.5987  -17.7471
            17  C8x C    27.6007  -16.3502
            18  C8x C    23.9487  -15.6616
            19  C8x C    22.7391  -16.3600
            20  C8y C    22.7391  -17.7568
            21  C8x C    23.9487  -18.4552
            22  X   Cl   21.5274  -18.4564
BOND        23
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   12  17 2
            18   13  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  14 1
            23   20  22 1


entry: C07626
name: --- - Amodiaquine
formula: C20H22ClN3O
kcf:
ATOM        25
            1   C8y C    18.4252  -17.2685
            2   C8y C    19.6414  -16.5726
            3   C8y C    17.2148  -16.5668
            4   C8x C    18.4193  -18.6660
            5   N1b N    20.8519  -17.2743
            6   C8x C    19.6474  -15.1751
            7   C8x C    15.9985  -17.2626
            8   N5x N    17.2205  -15.1634
            9   C8x C    17.2088  -19.3620
            10  C8y C    22.0566  -16.5785
            11  C8x C    18.4369  -14.4676
            12  C8y C    15.9985  -18.6660
            13  C8x C    23.2728  -17.2743
            14  C8x C    22.0449  -15.1808
            15  X   Cl   14.7881  -19.3620
            16  C8y C    24.4775  -16.5668
            17  C8x C    23.2553  -14.4734
            18  C1b C    25.6937  -17.2977
            19  C8y C    24.4716  -15.1691
            20  N1c N    26.9099  -16.6019
            21  O1a O    25.6820  -14.4617
            22  C1b C    28.1204  -17.3036
            23  C1b C    26.8459  -15.1985
            24  C1a C    29.3308  -16.6077
            25  C1a C    28.0563  -14.5025
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  12 1
            27   17  19 2


entry: C07627
name: --- - Primaquine
formula: C15H21N3O
kcf:
ATOM        19
            1   C8y C    21.2247  -18.6265
            2   C8y C    22.4988  -17.9367
            3   C8x C    20.0555  -17.8901
            4   N1b N    21.2130  -20.0762
            5   C8y C    22.4522  -16.4988
            6   N5x N    23.6037  -18.6733
            7   C8y C    20.0789  -16.4521
            8   C1c C    22.3996  -20.7954
            9   C8x C    21.2772  -15.7563
            10  C8x C    23.6388  -15.8031
            11  C8x C    24.7904  -17.9777
            12  O2a O    18.8805  -15.7446
            13  C1b C    23.5863  -20.0762
            14  C1a C    22.3937  -22.2392
            15  C8x C    24.8138  -16.5397
            16  C1a C    18.8980  -14.3476
            17  C1b C    24.7670  -20.8011
            18  C1b C    25.9536  -20.0822
            19  N1a N    27.1345  -20.8071
BOND        20
            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     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19    7   9 2
            20   11  15 1


entry: C07628
name: --- - Dimethisterone - Dimethisterone anhydrous
formula: C23H32O2
kcf:
ATOM        25
            1   C1y C    29.0193  -16.2082
            2   C1y C    30.2270  -15.5114
            3   C1y C    27.8578  -15.5114
            4   C1x C    29.0193  -17.5554
            5   C1z C    30.2270  -14.1640
            6   C1x C    32.5963  -15.5114
            7   C1z C    26.6500  -16.2082
            8   C1x C    27.8578  -14.1640
            9   C1y C    27.8578  -18.2523
            10  C1z C    31.4349  -13.5137
            11  C1x C    29.0657  -13.4672
            12  C1a C    30.2270  -12.7475
            13  C1x C    32.5963  -14.2105
            14  C2y C    26.6500  -17.5554
            15  C1x C    25.4885  -15.5114
            16  C1a C    26.6500  -14.8843
            17  C1a C    27.8810  -19.6459
            18  C3b C    32.5500  -12.7240
            19  O1a O    31.4349  -11.6999
            20  C2x C    25.4885  -18.2523
            21  C1x C    24.2807  -16.2082
            22  C3b C    33.6649  -11.9341
            23  C5x C    24.2807  -17.5554
            24  C1a C    34.8263  -11.1909
            25  O5x O    23.1192  -18.2523
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1 #Down
            17   10  18 1 #Down
            18   10  19 1 #Up
            19   14  20 2
            20   15  21 1
            21   18  22 3
            22   20  23 1
            23   22  24 1
            24   23  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  23 1


entry: C07629
name: --- - Desogestrel
formula: C22H30O
kcf:
ATOM        23
            1   C1x C    23.1001  -16.1005
            2   C1x C    23.1001  -17.5005
            3   C2x C    24.3126  -18.2005
            4   C2y C    25.5251  -17.5005
            5   C1y C    25.5251  -16.1005
            6   C1x C    24.3126  -15.4005
            7   C1x C    26.7375  -18.2005
            8   C1x C    27.9500  -17.5005
            9   C1y C    27.9500  -16.1005
            10  C1y C    26.7375  -15.4005
            11  C1y C    29.1625  -15.4005
            12  C1z C    29.1625  -14.0004
            13  C1x C    27.9500  -13.3004
            14  C2y C    26.7375  -14.0004
            15  C1x C    30.4940  -15.8331
            16  C1x C    31.3170  -14.7004
            17  C1z C    30.4940  -13.5678
            18  C2a C    25.5271  -13.3016
            19  C3b C    31.9004  -13.3448
            20  C1b C    29.1625  -12.6004
            21  O1a O    30.4940  -12.1678
            22  C1a C    28.0483  -11.7906
            23  C3a C    33.3004  -13.3448
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   14  18 2
            22   17  19 1 #Down
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   20  22 1
            26   19  23 3


entry: C07630
name: --- - Sulfadoxine
formula: C12H14N4O4S
kcf:
ATOM        21
            1   C8y C    28.0570  -16.4097
            2   C8y C    29.2750  -17.1033
            3   N1b N    26.8448  -17.1150
            4   N5x N    28.0454  -15.0112
            5   C8y C    30.4871  -16.3982
            6   O2a O    29.2691  -18.5020
            7   S4a S    25.6327  -16.4156
            8   C8x C    29.2575  -14.3002
            9   N5x N    30.5455  -14.9936
            10  O2a O    31.6877  -17.0917
            11  C1a C    28.0570  -19.1954
            12  C8y C    24.4206  -17.1266
            13  O3c O    24.4146  -15.7163
            14  O3c O    26.8448  -15.7046
            15  C1a C    31.6877  -18.4844
            16  C8x C    24.4322  -18.5253
            17  C8x C    23.2025  -16.4390
            18  C8x C    23.2199  -19.2363
            19  C8x C    22.0019  -17.1383
            20  C8y C    22.0079  -18.5427
            21  N1a N    20.7898  -19.2363
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 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    7  14 2
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8   9 1
            22   19  20 1


entry: C07631
name: --- - Proguanil - Chloroguanide - N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide
formula: C11H16ClN5
kcf:
ATOM        17
            1   C8y C    24.7038  -19.0286
            2   N1b N    26.0228  -18.3808
            3   C8x C    24.7038  -20.4236
            4   C8x C    23.5013  -18.3282
            5   C2c C    27.2368  -19.0753
            6   C8x C    23.5013  -21.1241
            7   C8x C    22.2874  -19.0286
            8   N2b N    28.4450  -18.3808
            9   N1a N    27.2251  -20.4704
            10  C8y C    22.2874  -20.4236
            11  C2c C    28.4450  -16.9800
            12  X   Cl   21.0734  -21.1124
            13  N2b N    27.2368  -16.2853
            14  N1a N    29.6415  -16.2737
            15  C1c C    26.0228  -16.9800
            16  C1a C    24.8146  -16.2853
            17  C1a C    26.0169  -15.5851
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17    7  10 2


entry: C07632
name: --- - Androstanediol - Androstane-3,17-diol
formula: C19H32O2
kcf:
ATOM        21
            1   C1y C     0.4966   -0.3586
            2   C1y C    -0.1931    0.0483
            3   C1y C     1.1931    0.0379
            4   C1x C     0.4966   -1.1621
            5   C1z C    -0.8931   -0.3517
            6   C1x C    -0.1897    0.8517
            7   C1z C     1.2000    0.8379
            8   C1x C     2.5759    0.0241
            9   C1x C    -0.2034   -1.5586
            10  C1y C    -0.8966   -1.1552
            11  C1x C    -1.5897    0.0517
            12  C1a C    -0.9414    0.3862
            13  C1x C     0.5103    1.2448
            14  C1y C     1.9000    1.2310
            15  C1a C     1.1759    1.6414
            16  C1x C     2.5862    0.8207
            17  C1x C    -1.5897   -1.5552
            18  C1x C    -2.2862   -0.3517
            19  O1a O     1.9069    2.0379
            20  C1y C    -2.2862   -1.1552
            21  O1a O    -2.9828   -1.5552
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C07633
name: --- - Mefloquine
formula: C17H16F6N2O
kcf:
ATOM        26
            1   C8y C    24.6672  -20.4242
            2   C8y C    24.6206  -19.0281
            3   C8y C    23.3704  -21.1078
            4   N5x N    25.7948  -21.1427
            5   C8y C    25.8358  -18.3504
            6   C8x C    23.4172  -18.3036
            7   C8x C    22.1671  -20.3892
            8   C1d C    23.3588  -22.5040
            9   C8y C    27.0158  -20.4593
            10  C8x C    27.0334  -19.0631
            11  C1c C    25.8182  -16.9483
            12  C8x C    22.1845  -18.9813
            13  X   F    21.9567  -22.4981
            14  X   F    24.7549  -22.5040
            15  X   F    23.3471  -23.9061
            16  C1d C    28.2134  -21.1720
            17  C1y C    27.0334  -16.2473
            18  O1a O    24.6031  -16.2530
            19  X   F    29.4169  -21.8731
            20  X   F    28.9027  -19.9568
            21  X   F    27.5066  -22.3813
            22  C1x C    28.2485  -16.9483
            23  N1x N    27.0334  -14.8452
            24  C1x C    29.4635  -16.2413
            25  C1x C    28.2485  -14.1441
            26  C1x C    29.4635  -14.8394
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1
            18   16  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    7  12 1
            27    9  10 1
            28   25  26 1


entry: C07634
name: --- - Halofantrine
formula: C26H30Cl2F3NO
kcf:
ATOM        33
            1   C8y C    23.5200  -16.6600
            2   C8x C    23.5200  -18.0600
            3   C8y C    24.7100  -18.7600
            4   C8y C    25.9700  -18.0600
            5   C8y C    25.9700  -16.6600
            6   C8x C    24.7100  -15.9600
            7   C8x C    27.1600  -18.7600
            8   C8y C    28.3500  -18.0600
            9   C8y C    28.3500  -16.6600
            10  C8y C    27.1600  -15.9600
            11  C8x C    29.6100  -15.9600
            12  C8x C    29.6100  -14.5600
            13  C8y C    28.3500  -13.8600
            14  C8x C    27.1600  -14.5600
            15  X   Cl   22.3300  -15.9600
            16  X   Cl   24.7100  -20.1600
            17  C1d C    28.3500  -12.4600
            18  X   F    28.3500  -11.0600
            19  X   F    26.9500  -12.4600
            20  X   F    29.7500  -12.4600
            21  C1c C    29.5400  -18.7600
            22  C1b C    30.7300  -18.0600
            23  O1a O    29.5400  -20.1600
            24  C1b C    31.9200  -18.7600
            25  N1c N    33.1100  -18.0600
            26  C1b C    34.3000  -18.7600
            27  C1b C    33.1100  -16.6600
            28  C1b C    35.4900  -18.0600
            29  C1b C    36.6800  -18.7600
            30  C1a C    37.8700  -18.0600
            31  C1b C    34.3000  -15.9600
            32  C1b C    34.3000  -14.5600
            33  C1a C    35.4900  -13.8600
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    1  15 1
            18    3  16 1
            19   13  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23    8  21 1
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1
            34   31  32 1
            35   32  33 1


entry: C07635
name: --- - Epiandrosterone
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C     0.4897   -0.3655
            2   C1y C    -0.2000    0.0448
            3   C1y C     1.1828    0.0345
            4   C1x C     0.4897   -1.1655
            5   C1z C    -0.8966   -0.3586
            6   C1x C    -0.1931    0.8414
            7   C1z C     1.1862    0.8310
            8   C1x C     2.5586    0.0172
            9   C1x C    -0.2069   -1.5552
            10  C1y C    -0.9000   -1.1586
            11  C1x C    -1.5897    0.0483
            12  C1a C    -0.8793    0.4379
            13  C1x C     0.5034    1.2345
            14  C5x C     1.8793    1.2241
            15  C1a C     1.1966    1.6897
            16  C1x C     2.5690    0.8138
            17  C1x C    -1.5897   -1.5517
            18  C1x C    -2.2759   -0.3586
            19  O5x O     1.8897    2.0241
            20  C1y C    -2.2759   -1.1586
            21  O1a O    -2.9724   -1.5517
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Up
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1


entry: C07636
name: --- - Iodoquinol
formula: C9H5I2NO
kcf:
ATOM        13
            1   C8y C    20.6964  -15.9954
            2   C8y C    20.6905  -17.4003
            3   C8y C    19.4838  -15.2899
            4   N5x N    21.9149  -15.2958
            5   C8y C    19.4838  -18.0941
            6   C8x C    21.9032  -18.0999
            7   C8y C    18.2713  -15.9954
            8   O1a O    19.4897  -13.8967
            9   C8x C    23.1274  -16.0071
            10  C8x C    18.2713  -17.4003
            11  X   I    19.4838  -19.4874
            12  C8x C    23.1215  -17.4062
            13  X   I    17.0586  -15.3016
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 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 1
            14    9  12 1


entry: C07637
name: --- - Diloxanide furoate
formula: C14H11Cl2NO4
kcf:
ATOM        21
            1   C8y C    23.5482  -16.4072
            2   C8x C    23.5482  -17.8051
            3   C8x C    22.3432  -15.7053
            4   N1c N    24.7531  -15.6993
            5   C8x C    22.3432  -18.5070
            6   C8x C    21.1266  -16.4072
            7   C5a C    25.9639  -16.4013
            8   C1a C    24.7473  -14.3014
            9   C8y C    21.1266  -17.8051
            10  C1c C    27.1689  -15.6936
            11  O5a O    25.9522  -17.7993
            12  O7a O    19.9099  -18.4953
            13  X   Cl   28.3797  -16.3896
            14  X   Cl   27.1630  -14.2897
            15  C7a C    18.6933  -17.7993
            16  C8y C    17.4825  -18.5013
            17  O7a O    18.6875  -16.4013
            18  C8x C    17.0262  -19.8289
            19  O2x O    16.3594  -17.6531
            20  C8x C    15.6283  -19.8055
            21  C8x C    15.2130  -18.4661
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21    6   9 2
            22   20  21 2


entry: C07639
name: --- - 3,3',5'-Triiodo-L-thyronine - 3,3',5'-Triiodothyronine - Triiodothyronine, reverse
formula: C15H12I3NO4
kcf:
ATOM        23
            1   C8y C    29.3943  -19.5655
            2   O2a O    30.6111  -20.2642
            3   C8y C    29.3943  -18.1680
            4   C8x C    28.1946  -20.2642
            5   C8y C    31.8224  -20.9688
            6   C8x C    28.1946  -17.4633
            7   X   I    30.6111  -17.4633
            8   C8x C    26.9776  -19.5655
            9   C8x C    33.0394  -20.2642
            10  C8x C    31.8224  -22.3663
            11  C8y C    26.9776  -18.1680
            12  C8y C    34.2505  -20.9688
            13  C8y C    33.0394  -23.0651
            14  C1b C    25.7665  -17.4633
            15  C8y C    34.2505  -22.3663
            16  X   I    35.4618  -20.2642
            17  X   I    33.0394  -24.4567
            18  C1c C    24.5495  -18.1680
            19  O1a O    35.4618  -23.0651
            20  C6a C    23.3382  -17.4633
            21  N1a N    24.5495  -19.5655
            22  O6a O    22.1214  -18.1680
            23  O6a O    23.3382  -16.0659
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  11 2
            24   13  15 2


entry: C07640
name: --- - Methyl-CCNU - Semustine - 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
formula: C10H18ClN3O2
kcf:
ATOM        16
            1   C1y C    21.8065  -17.4534
            2   N1b N    23.0244  -16.7657
            3   C1x C    20.5886  -16.7600
            4   C1x C    21.8065  -18.8576
            5   C5a C    24.2365  -17.4534
            6   C1x C    19.3707  -17.4593
            7   C1x C    20.5769  -19.5686
            8   N1c N    25.4428  -16.7600
            9   O5a O    24.2249  -18.8576
            10  C1y C    19.3707  -18.8576
            11  C1b C    26.6488  -17.4476
            12  N2b N    25.4368  -15.3555
            13  C1a C    18.1530  -19.5512
            14  C1b C    27.8610  -16.7483
            15  O3a O    24.2249  -14.6679
            16  X   Cl   29.0729  -17.4417
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16    7  10 1


entry: C07641
name: --- - Thiotepa
formula: C6H12N3PS
kcf:
ATOM        11
            1   P1a P    24.9258  -18.5335
            2   N1y N    26.3230  -18.5335
            3   N1y N    23.5287  -18.5277
            4   N1y N    24.9200  -17.1364
            5   S0  S    24.9200  -19.9365
            6   C1x C    27.5332  -19.2350
            7   C1x C    27.5272  -17.8320
            8   C1x C    22.3128  -17.8262
            9   C1x C    22.3185  -19.2350
            10  C1x C    25.6098  -15.9203
            11  C1x C    24.2068  -15.8680
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    6   7 1
            12    8   9 1
            13   10  11 1


entry: C07642
name: --- - Triethylenemelamine - Trisaziridinyltriazine
formula: C9H12N6
kcf:
ATOM        15
            1   C8y C    -0.7103   -0.4103
            2   N1y N    -1.4276   -0.8241
            3   N5x N    -0.7103    0.4138
            4   N5x N     0.0069   -0.8241
            5   C1x C    -1.8448   -1.5414
            6   C1x C    -2.2552   -0.8172
            7   C8y C     0.0069    0.8241
            8   C8y C     0.7172   -0.4103
            9   N1y N    -0.0034    1.6517
            10  N5x N     0.7172    0.4138
            11  N1y N     1.4276   -0.8276
            12  C1x C    -0.4207    2.3621
            13  C1x C     0.4103    2.3655
            14  C1x C     2.2517   -0.8276
            15  C1x C     1.8345   -1.5448
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15    5   6 1
            16    8  10 2
            17   12  13 1
            18   14  15 1


entry: C07643
name: --- - 4-Hydroxycyclophosphamide
formula: C7H15Cl2N2O3P
kcf:
ATOM        15
            1   P1a P    -0.0517   -0.0828
            2   N1c N    -0.0586    0.7414
            3   N1x N     0.6724   -0.4862
            4   O2x O    -0.7621   -0.5103
            5   O3b O    -0.7690    0.3310
            6   C1b C     0.6552    1.1552
            7   C1b C    -0.7690    1.1552
            8   C1y C     0.6897   -1.3103
            9   C1x C    -0.7483   -1.3414
            10  C1b C     1.3690    0.7483
            11  C1b C    -1.4828    0.7414
            12  C1x C    -0.0207   -1.7414
            13  O1a O     1.3966   -1.7207
            14  X   Cl    2.0793    1.1586
            15  X   Cl   -2.1966    1.1552
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15    9  12 1


entry: C07644
name: --- - 4-Ketocyclophosphamide
formula: C7H13Cl2N2O3P
kcf:
ATOM        15
            1   P1a P    -0.0483   -0.0828
            2   N1c N    -0.0517    0.7448
            3   N1x N     0.6759   -0.4897
            4   O2x O    -0.7621   -0.5000
            5   O3b O    -0.7655    0.3310
            6   C1b C     0.6552    1.1621
            7   C1b C    -0.7690    1.1483
            8   C5x C     0.6793   -1.3172
            9   C1x C    -0.7552   -1.3310
            10  C1b C     1.3724    0.7586
            11  C1b C    -1.4759    0.7310
            12  C1x C    -0.0345   -1.7414
            13  O5x O     1.3897   -1.7276
            14  X   Cl    2.0828    1.1724
            15  X   Cl   -2.1931    1.1379
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 1
            15    9  12 1


entry: C07645
name: --- - Aldophosphamide
formula: C7H15Cl2N2O3P
kcf:
ATOM        15
            1   N1c N    -0.0552    0.7414
            2   P1a P    -0.0517   -0.0862
            3   C1b C     0.6552    1.1552
            4   C1b C    -0.7690    1.1552
            5   O2b O    -0.7621   -0.5103
            6   N1a N     0.6759   -0.4862
            7   O3b O    -0.7690    0.3276
            8   C1b C     1.3690    0.7448
            9   C1b C    -1.4828    0.7414
            10  C1b C    -0.7483   -1.3345
            11  X   Cl    2.0828    1.1586
            12  X   Cl   -2.1931    1.1552
            13  C1b C    -0.0276   -1.7379
            14  C4a C     0.6793   -1.3138
            15  O4a O     1.4000   -1.7138
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2


entry: C07646
name: --- - Carboxyphosphamide - Carboxycyclophosphamide
formula: C7H15Cl2N2O4P
kcf:
ATOM        16
            1   N1c N     0.0759    1.0828
            2   P1a P     0.0828    0.2586
            3   C1b C     0.7897    1.4966
            4   C1b C    -0.6379    1.4966
            5   O2b O    -0.6310   -0.1690
            6   N1a N     0.8069   -0.1448
            7   O3b O    -0.6379    0.6724
            8   C1b C     1.5000    1.0897
            9   C1b C    -1.3483    1.0828
            10  C1b C    -0.6172   -0.9931
            11  X   Cl    2.2138    1.5000
            12  X   Cl   -2.0621    1.4966
            13  C1b C     0.1034   -1.3931
            14  C6a C     0.1172   -2.2172
            15  O6a O    -0.5931   -2.6414
            16  O6a O     0.8379   -2.6207
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2


entry: C07647
name: --- - Phosphoramide mustard
formula: C4H11Cl2N2O2P
kcf:
ATOM        11
            1   N1c N     0.0034    0.2276
            2   P1a P    -0.0034   -0.6000
            3   C1b C    -0.7138    0.6414
            4   C1b C     0.7172    0.6379
            5   N1a N     0.8276   -0.6000
            6   O1c O    -0.0069   -1.4310
            7   O3b O    -0.8310   -0.6000
            8   C1b C    -1.4310    0.2276
            9   C1b C     1.4345    0.2241
            10  X   Cl   -2.1483    0.6414
            11  X   Cl    2.1517    0.6310
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 1
            10    9  11 1


entry: C07648
name: --- - Thioguanine
formula: C5H5N5S
kcf:
ATOM        11
            1   C8y C    -0.3931   -0.4897
            2   C8y C    -0.3897    0.3379
            3   N5x N     0.3207   -0.9000
            4   N4x N    -1.1759   -0.7414
            5   C8y C     0.3207    0.7483
            6   N5x N    -1.1759    0.5931
            7   C8y C     1.0379   -0.4897
            8   C8x C    -1.6621   -0.0759
            9   N5x N     1.0379    0.3379
            10  S1a S     0.3241    1.5759
            11  N1a N     1.7552   -0.8966
BOND        12
            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    6   8 2
            12    7   9 1


entry: C07649
name: --- - 5-FU - Fluorouracil - 5-Fluorouracil
formula: C4H3FN2O2
kcf:
ATOM        9
            1   C8y C    20.7957  -18.3013
            2   C8y C    19.5791  -19.0057
            3   N4x N    22.0068  -19.0057
            4   O5x O    20.7843  -16.8981
            5   C8x C    19.5791  -20.4030
            6   X   F    18.3622  -18.3013
            7   C8y C    22.0068  -20.4030
            8   N4x N    20.7957  -21.1017
            9   O5x O    23.2061  -21.1017
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1


entry: C07650
name: --- - Gemcitabine
formula: C9H11F2N3O4
kcf:
ATOM        18
            1   C1z C    30.6844  -16.8596
            2   C1y C    31.1201  -15.5287
            3   O2x O    29.9843  -14.7026
            4   C1y C    28.8486  -15.5287
            5   C1y C    29.2842  -16.8596
            6   N4y N    32.4523  -15.0980
            7   C1b C    27.5164  -15.0980
            8   O1a O    28.4625  -17.9931
            9   X   F    30.6703  -18.2594
            10  X   F    32.0279  -17.2200
            11  C8x C    32.4523  -13.6977
            12  C8y C    33.6678  -15.7980
            13  N5x N    34.8761  -15.0980
            14  C8y C    34.8761  -13.6977
            15  C8x C    33.6678  -12.9977
            16  O5x O    33.6695  -17.1981
            17  N1a N    36.0890  -12.9985
            18  O1a O    26.4772  -16.0363
BOND        19
            1     1   9 1
            2     3   4 1
            3     1  10 1
            4     4   5 1
            5     5   1 1
            6     2   6 1 #Up
            7    11   6 1
            8     6  12 1
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  11 2
            13    4   7 1 #Up
            14   12  16 2
            15    1   2 1
            16   14  17 1
            17    5   8 1 #Down
            18    7  18 1
            19    2   3 1


entry: C07651
name: --- - WR 1065
formula: C5H14N2S
kcf:
ATOM        8
            1   C1b C     0.3552    0.2069
            2   N1b N    -0.3586   -0.2103
            3   C1b C     1.0724   -0.2069
            4   C1b C    -1.0724    0.2069
            5   C1b C     1.7897    0.2103
            6   C1b C    -1.7897   -0.2103
            7   N1a N     2.5069   -0.2034
            8   S1a S    -2.5069    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1


entry: C07652
name: --- - Mifepristone - RU-486
formula: C29H35NO2
kcf:
ATOM        32
            1   C2y C    24.5408  -18.3925
            2   C1y C    25.7249  -19.0925
            3   C1y C    24.5467  -17.0217
            4   C2y C    23.3450  -19.0808
            5   C1y C    26.9791  -18.4099
            6   C1x C    25.7249  -20.4632
            7   C1x C    25.7483  -16.3508
            8   C8y C    23.3683  -16.3275
            9   C2y C    23.3392  -20.4515
            10  C1x C    22.1551  -18.3867
            11  C1z C    26.9267  -17.0451
            12  C1x C    29.2774  -18.4392
            13  C1x C    24.5234  -21.1458
            14  C8x C    23.3859  -14.9625
            15  C8x C    22.1725  -17.0101
            16  C2x C    22.1551  -21.1399
            17  C1x C    20.9650  -19.0808
            18  C1z C    28.1225  -16.3799
            19  C1a C    26.9500  -15.7500
            20  C1x C    29.2950  -17.0742
            21  C8x C    22.1959  -14.2625
            22  C8x C    20.9884  -16.3158
            23  C5x C    20.9650  -20.4515
            24  C3b C    29.2483  -15.6801
            25  C8y C    21.0000  -14.9451
            26  O5x O    19.7751  -21.1399
            27  C3b C    30.4208  -14.9625
            28  N1c N    19.8159  -14.2392
            29  C1a C    31.5932  -14.2392
            30  C1a C    19.8276  -12.8684
            31  C1a C    18.6201  -14.9217
            32  O1a O    28.1225  -14.6999
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1 #Down
            24   21  25 2
            25   23  26 2
            26   24  27 3
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    7  11 1
            32    9  13 1
            33   17  23 1
            34   18  20 1
            35   22  25 1
            36   18  32 1 #Up


entry: C07653
name: --- - Flutamide
formula: C11H11F3N2O3
kcf:
ATOM        19
            1   C8y C    22.0387  -18.3805
            2   C8y C    23.2410  -19.0749
            3   C8x C    20.8249  -19.0749
            4   C1d C    22.0387  -16.9799
            5   C8x C    23.2410  -20.4755
            6   N2b N    24.4547  -18.3805 #+
            7   C8y C    20.8249  -20.4755
            8   X   F    22.0270  -15.4741
            9   X   F    20.6206  -17.0382
            10  X   F    23.3752  -17.0324
            11  C8x C    22.0387  -21.1701
            12  O3a O    24.4547  -16.9856
            13  O0  O    25.6628  -19.0808 #-
            14  N1b N    19.6168  -21.1701
            15  C5a C    18.4088  -20.4755
            16  C1c C    17.2008  -21.1701
            17  O5a O    18.4088  -19.0808
            18  C1a C    15.9870  -20.4755
            19  C1a C    17.2008  -22.5707
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1
            19    7  11 1


entry: C07654
name: --- - Methacycline - Metacycline
formula: C22H22N2O8
kcf:
ATOM        32
            1   C1y C    26.9877  -18.7175
            2   C1z C    27.0343  -20.1207
            3   C1y C    28.2039  -18.0334
            4   C1y C    25.7775  -18.0042
            5   C2y C    25.7542  -20.8106
            6   C5x C    28.1629  -20.8339
            7   O1a O    27.0228  -21.5180
            8   C2y C    29.4082  -18.7526
            9   N1c N    28.2214  -16.2861
            10  C1y C    24.5557  -18.6999
            11  O1a O    25.7658  -16.4551
            12  C2y C    24.5440  -20.1031
            13  O1a O    25.7949  -22.2079
            14  C2y C    29.3907  -20.1557
            15  O5x O    28.1571  -22.2313
            16  O1a O    30.6185  -18.0393
            17  C1a C    29.4433  -15.6020
            18  C1a C    27.0228  -15.5669
            19  C2y C    23.3395  -17.9866
            20  C5x C    23.3278  -20.7989
            21  C5a C    30.5893  -20.8573
            22  C8y C    22.1176  -18.6882
            23  C2a C    23.3278  -16.5777
            24  C8y C    22.1118  -20.0914
            25  O5x O    23.3161  -22.1962
            26  N1a N    31.8112  -20.1733
            27  O5a O    30.5834  -22.2605
            28  C8x C    20.9073  -17.9808
            29  C8y C    20.9073  -20.7930
            30  C8x C    19.6854  -18.6882
            31  C8x C    19.6854  -20.0914
            32  O1a O    20.9599  -22.1962
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     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   12  20 1
            20   14  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  14 2
            33   10  12 1
            34   22  24 1
            35   30  31 2


entry: C07655
name: --- - Streptobiosamine
formula: C13H23NO9
kcf:
ATOM        23
            1   C1z C    -0.0379    0.9862
            2   C1y C     0.7897    0.9862
            3   C1y C    -0.2931    1.7690
            4   C4a C    -0.8414    0.7724
            5   O1a O    -0.4586    0.2724
            6   O2a O     0.9966    0.1897
            7   C1y C     1.0448    1.7690
            8   O2x O     0.3759    2.2586
            9   C1a C    -1.0103    2.1862
            10  O4a O    -1.5586    1.1862
            11  C1y C     0.7828   -0.6103
            12  O1a O     1.6276    2.3621
            13  C1y C     0.7862   -1.4379
            14  O2x O     0.0621   -0.1966
            15  C1y C     0.0690   -1.8517
            16  N1b N     1.4966   -1.8483
            17  C1y C    -0.6483   -0.6103
            18  C1y C    -0.6483   -1.4379
            19  O1a O     0.0621   -2.6724
            20  C1a C     2.2103   -1.4310
            21  C1b C    -1.3655   -0.1966
            22  O1a O    -1.3655   -1.8414
            23  O1a O    -2.0828   -0.6069
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 2
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 1 #Down
            21   18  22 1 #Up
            22   21  23 1
            23    7   8 1
            24   17  18 1


entry: C07656
name: --- - Gentamicin C1
formula: C21H43N5O7
comment: Component of Gentamicin C [CPD:C01918]
kcf:
ATOM        33
            1   C1y C    25.8318  -17.6872
            2   C1z C    25.8318  -16.2943
            3   C1x C    27.0157  -15.5979
            4   O2x O    28.2693  -16.2943
            5   C1y C    28.2693  -17.6872
            6   C1y C    27.0157  -18.3837
            7   O2a O    29.4533  -18.3837
            8   C1y C    30.6373  -17.6872
            9   C1y C    30.6373  -16.2943
            10  C1y C    31.8909  -15.5979
            11  C1y C    33.0748  -16.2943
            12  C1x C    33.0748  -17.6872
            13  C1y C    31.8909  -18.3837
            14  O2a O    31.9080  -14.2051
            15  O1a O    26.9986  -19.7765
            16  C1a C    24.6226  -15.6028
            17  O1a O    25.8318  -14.9015
            18  N1b N    24.6226  -18.3788
            19  C1a C    23.4403  -17.6895
            20  O1a O    29.4368  -15.5880
            21  N1a N    34.2840  -15.6028
            22  N1a N    31.9080  -19.7765
            23  C1y C    33.1098  -13.5308
            24  O2x O    34.3227  -14.2515
            25  C1y C    35.6072  -13.5703
            26  C1x C    35.6252  -12.1776
            27  C1x C    34.3422  -11.4568
            28  C1y C    33.1273  -12.1381
            29  N1a N    31.9330  -11.4283
            30  C1c C    36.7982  -14.2572
            31  N1b N    37.9725  -13.5784
            32  C1a C    36.7993  -15.8760
            33  C1a C    39.1620  -14.2646
BOND        35
            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     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   10  14 1 #Down
            16    6  15 1 #Down
            17    2  16 1 #Down
            18    2  17 1 #Up
            19    1  18 1 #Up
            20   18  19 1
            21    9  20 1 #Up
            22   11  21 1 #Up
            23   13  22 1 #Up
            24   23  14 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   28  29 1 #Down
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 1
            35   31  33 1


entry: C07657
name: --- - Netilmicin
formula: C21H41N5O7
kcf:
ATOM        33
            1   C1y C    25.1585  -17.2149
            2   C1y C    26.3632  -17.9224
            3   C1y C    25.1645  -15.8172
            4   O2a O    23.9423  -17.8932
            5   C1x C    27.5794  -17.2323
            6   N1b N    26.3515  -19.3315
            7   C1y C    26.3807  -15.1215
            8   O1a O    23.9598  -15.1098
            9   C1y C    22.7319  -18.6007
            10  C1y C    27.5736  -15.8349
            11  C1b C    27.5502  -20.0392
            12  O2a O    26.4100  -13.7238
            13  C1y C    22.7377  -19.9983
            14  O2x O    21.5155  -17.8990
            15  N1a N    28.9243  -15.4664
            16  C1a C    27.6085  -21.4309
            17  C1y C    27.6262  -13.0340
            18  C1y C    21.5272  -20.6998
            19  O1a O    23.9540  -20.6881
            20  C1x C    20.2993  -18.6124
            21  O2x O    28.8366  -13.7238
            22  C1y C    27.6262  -11.6306
            23  C1z C    20.3053  -20.0098
            24  N1b N    21.5449  -22.0975
            25  C2y C    30.0471  -13.0340
            26  C1x C    28.8366  -10.9289
            27  N1a N    26.4217  -10.9289
            28  C1a C    20.5449  -23.0856
            29  C2x C    30.0471  -11.6306
            30  C1b C    31.2692  -13.7238
            31  N1a N    31.2750  -15.1215
            32  C1a C    19.0893  -20.7230
            33  O1a O    19.0928  -19.3098
BOND        35
            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 #Up
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   17  12 1 #Down
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1
            28   25  29 2
            29   25  30 1
            30   30  31 1
            31    7  10 1
            32   20  23 1
            33   26  29 1
            34   23  32 1
            35   23  33 1 #Up


entry: C07658
name: --- - Sulfadiazine
formula: C10H10N4O2S
kcf:
ATOM        17
            1   C8y C    25.0333  -17.0983
            2   S4a S    26.2436  -16.3966
            3   C8x C    25.0392  -18.4959
            4   C8x C    23.8288  -16.3966
            5   N1b N    27.4540  -17.0983
            6   O3c O    27.2259  -15.4086
            7   O3c O    25.2439  -15.4086
            8   C8x C    23.8288  -19.1976
            9   C8x C    22.6184  -17.0866
            10  C8y C    28.6703  -16.3966
            11  C8y C    22.6125  -18.4959
            12  N5x N    28.7344  -14.9935
            13  N5x N    29.8748  -17.0983
            14  N1a N    21.4021  -19.1916
            15  C8x C    29.8748  -14.2918
            16  C8x C    31.0851  -16.4026
            17  C8x C    31.0909  -14.9935
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1


entry: C07659
formula: C17H13N3O5S2
name:
--- 
- Sulfathalidine
- Phthalylsulfathiazole
- 2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid

kcf:
ATOM        27
            1   C8y C    11.8947  -14.2663
            2   C8y C    10.6781  -13.5643
            3   C5a C    13.1056  -13.5585
            4   C8x C    11.8947  -15.6644
            5   C8x C     9.4613  -14.2663
            6   C6a C    10.6722  -12.1663
            7   N1b N    14.3165  -14.3190
            8   O5a O    13.0939  -12.1606
            9   C8x C    10.6839  -16.3721
            10  C8x C     9.4673  -15.6702
            11  O6a O     9.6720  -11.1662
            12  O6a O    11.8773  -11.4586
            13  C8y C    15.5390  -13.6405
            14  C8x C    15.5565  -12.2423
            15  C8x C    16.7439  -14.3482
            16  C8x C    16.7733  -11.5521
            17  C8x C    17.9607  -13.6639
            18  C8y C    17.9782  -12.2717
            19  S4a S    19.1950  -11.5872
            20  N1b N    20.3942  -12.2951
            21  O3c O    18.1889  -10.5811
            22  O3c O    20.3942  -10.8736
            23  C8y C    21.5933  -11.5872
            24  N5x N    21.9501  -12.9326
            25  S2x S    22.7574  -10.8327
            26  C8x C    23.3423  -13.0088
            27  C8x C    23.8395  -11.7100
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22   20  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    9  10 1
            28   17  18 1
            29   26  27 2


entry: C07660
name: --- - Levofloxacin - Ofloxacin S-(-)-form
formula: C18H20FN3O4
kcf:
ATOM        26
            1   C8y C    26.9724  -19.4164
            2   C8y C    25.7544  -20.1157
            3   C8y C    26.9667  -18.0235
            4   N4y N    28.1846  -20.1157
            5   C8y C    24.5425  -19.4104
            6   O2x O    25.7544  -21.5199
            7   C8y C    28.1729  -17.3185
            8   C8x C    25.7604  -17.3069
            9   C8x C    29.3909  -19.4104
            10  C1y C    28.1846  -21.5199
            11  N1y N    23.3186  -20.1157
            12  C8y C    24.5425  -18.0061
            13  C1x C    26.9724  -22.2134
            14  C8y C    29.3909  -18.0119
            15  O5x O    28.1670  -15.9257
            16  C1a C    29.3909  -22.2193
            17  C1x C    23.3129  -21.5199
            18  C1x C    22.1066  -19.4047
            19  X   F    23.3186  -17.3185
            20  C6a C    30.5912  -17.3185
            21  C1x C    22.0950  -22.2076
            22  C1x C    20.8303  -20.1039
            23  O6a O    31.7974  -18.0178
            24  O6a O    30.5854  -15.9199
            25  N1y N    20.8887  -21.5083
            26  C1a C    19.6708  -22.2076
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1


entry: C07661
name: --- - Gatifloxacin - AM 1155
formula: C19H22FN3O4
kcf:
ATOM        27
            1   C8y C    29.4634  -15.0276
            2   N4y N    30.6821  -15.7214
            3   C8y C    29.4517  -13.6338
            4   C8y C    28.2561  -15.7390
            5   C1y C    30.6704  -17.1270
            6   C8x C    31.8835  -15.0042
            7   C8y C    30.6529  -12.9281
            8   C8x C    28.2385  -12.9340
            9   C8y C    27.0431  -15.0509
            10  O2a O    28.3085  -17.1504
            11  C1x C    31.3702  -18.3459
            12  C1x C    29.9590  -18.3343
            13  C8y C    31.8718  -13.6105
            14  O5x O    30.6413  -11.5227
            15  C8y C    27.0373  -13.6396
            16  N1y N    25.9116  -15.8264
            17  C1a C    27.3172  -18.1476
            18  C6a C    33.0791  -12.9107
            19  X   F    25.8184  -12.9457
            20  C1x C    25.9116  -17.2259
            21  C1x C    24.6986  -15.1324
            22  O6a O    34.2919  -13.6162
            23  O6a O    33.1431  -11.5110
            24  C1y C    24.7044  -17.9316
            25  C1x C    23.4855  -15.8264
            26  N1x N    23.4855  -17.2259
            27  C1a C    24.6869  -19.3313
BOND        30
            1     9  15 2
            2    11  12 1
            3    25  26 1
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    4  10 1
            13    5  11 1
            14    5  12 1
            15    6  13 2
            16    7  14 2
            17    8  15 1
            18    9  16 1
            19   10  17 1
            20   13  18 1
            21   15  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 2
            26   20  24 1
            27   21  25 1
            28   24  26 1
            29   24  27 1
            30    7  13 1


entry: C07662
formula: C19H22F2N4O3
name:
--- 
- Sparfloxacin
- cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8- difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

kcf:
ATOM        28
            1   C8y C    26.0745  -16.6053
            2   C8y C    26.0745  -15.2064
            3   N4y N    27.2868  -17.3048
            4   C8y C    24.8620  -17.3048
            5   C8y C    27.2402  -14.5069
            6   C8y C    24.8620  -14.5069
            7   C1y C    27.2868  -18.7037
            8   C8x C    28.4992  -16.5587
            9   C8y C    23.6496  -16.6053
            10  X   F    24.8620  -18.7037
            11  C8y C    28.4992  -15.1598
            12  O5x O    27.2402  -13.1080
            13  C8y C    23.6496  -15.2064
            14  N1a N    24.8620  -13.1080
            15  C1x C    27.9863  -19.9162
            16  C1x C    26.5407  -19.8695
            17  C6a C    29.6650  -14.4603
            18  X   F    22.4372  -14.5069
            19  O6a O    30.8774  -15.2064
            20  O6a O    29.6650  -13.0614
            21  N1y N    22.4372  -17.3048
            22  C1x C    21.2248  -16.6053
            23  C1y C    20.0124  -17.3048
            24  N1x N    20.0124  -18.7037
            25  C1y C    21.2248  -19.4032
            26  C1x C    22.4372  -18.7037
            27  C1a C    21.2714  -20.8021
            28  C1a C    18.8000  -16.6053
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   11  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 2
            20    8  11 2
            21    9  13 1
            22   15  16 1
            23    9  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1 #Up
            31   23  28 1 #Up


entry: C07663
name: --- - Moxifloxacin
formula: C21H24FN3O4
kcf:
ATOM        29
            1   C8y C    26.7434  -17.1440
            2   N4y N    27.9595  -17.8397
            3   C8y C    25.5333  -17.8456
            4   C8y C    26.7376  -15.7466
            5   C1y C    27.9478  -19.2429
            6   C8x C    29.1638  -17.1323
            7   C8y C    24.3231  -17.1440
            8   O2a O    25.5216  -19.2429
            9   C8y C    27.9478  -15.0393
            10  C8x C    25.5333  -15.0451
            11  C1x C    28.6377  -20.4589
            12  C1x C    27.2346  -20.4414
            13  C8y C    29.1581  -15.7349
            14  N1y N    23.1363  -18.0386
            15  C8y C    24.3231  -15.7466
            16  C1a C    24.3055  -19.9445
            17  O5x O    27.9302  -13.6478
            18  C6a C    30.3624  -15.0393
            19  C1x C    22.3002  -16.9101
            20  C1x C    22.3236  -19.1786
            21  X   F    23.1069  -15.0510
            22  O6a O    31.5668  -15.7466
            23  O6a O    30.3566  -13.6421
            24  C1y C    20.9730  -17.3604
            25  C1y C    20.9847  -18.7517
            26  C1x C    19.7628  -16.6705
            27  N1x N    19.7862  -19.4533
            28  C1x C    18.5643  -17.3778
            29  C1x C    18.5760  -18.7693
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    9  13 1
            30   10  15 1
            31   11  12 1
            32   24  25 1
            33   28  29 1


entry: C07664
name: --- - Trovafloxacin
formula: C20H15F3N4O3
kcf:
ATOM        30
            1   C8y C    20.8546  -15.7456
            2   N4y N    22.0442  -16.4454
            3   C8y C    20.8546  -14.3460
            4   N5x N    19.5949  -16.4454
            5   C8y C    22.0442  -17.8450
            6   C8x C    23.2339  -15.7456
            7   C8y C    21.9743  -13.6462
            8   C8x C    19.5949  -13.6462
            9   C8y C    18.4052  -15.7456
            10  C8y C    23.3039  -18.5448
            11  C8x C    20.8546  -18.5448
            12  C8y C    23.2339  -14.3460
            13  O5x O    21.9743  -12.2465
            14  C8y C    18.4052  -14.3460
            15  N1y N    17.2156  -16.5154
            16  C8x C    23.3039  -20.0144
            17  X   F    24.4936  -17.8450
            18  C8x C    20.8546  -19.9444
            19  C6a C    24.4236  -13.6462
            20  X   F    17.2156  -13.6462
            21  C8y C    22.0442  -20.6442
            22  O6a O    25.6133  -14.3460
            23  O6a O    24.4236  -12.2465
            24  X   F    22.0442  -22.1138
            25  C1x C    15.9097  -16.0116
            26  C1y C    15.0272  -17.0979
            27  C1y C    15.7875  -18.2730
            28  C1x C    17.2100  -17.9130
            29  C1y C    14.3464  -18.2649
            30  N1a N    13.1307  -18.9585
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   26  29 1
            33   29  27 1
            34   29  30 1 #Down


entry: C07665
name: --- - Ethionamide
formula: C8H10N2S
kcf:
ATOM        11
            1   C8y C    22.9768  -17.0041
            2   C8x C    21.7643  -17.7035
            3   C8x C    22.9768  -15.6052
            4   C2c C    24.1833  -17.7035
            5   C8y C    20.5461  -17.0041
            6   C8x C    21.7643  -14.9000
            7   N1a N    25.3897  -17.0041
            8   S0  S    24.1717  -19.1024
            9   N5x N    20.5461  -15.6052
            10  C1b C    19.3338  -17.7035
            11  C1a C    18.1213  -17.0041
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11    6   9 2


entry: C07666
name: --- - Dapsone - 4,4'-Sulfonylbisbenzenamine - Diaphenylsulfone
formula: C12H12N2O2S
kcf:
ATOM        17
            1   S4a S    21.9800  -14.6136
            2   C8y C    23.1922  -15.3246
            3   C8y C    20.7736  -15.3187
            4   O3c O    20.9776  -13.6228
            5   O3c O    22.9708  -13.6228
            6   C8x C    24.4045  -14.6195
            7   C8x C    23.1922  -16.7234
            8   C8x C    19.5614  -14.6136
            9   C8x C    20.7736  -16.7175
            10  C8x C    25.6050  -15.3187
            11  C8x C    24.4045  -17.4168
            12  C8x C    18.3433  -15.3187
            13  C8x C    19.5614  -17.4168
            14  C8y C    25.6167  -16.7234
            15  C8y C    18.3433  -16.7175
            16  N1a N    26.8174  -17.4285
            17  N1a N    17.1369  -17.4168
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1


entry: C07667
name: --- - Gossypol
formula: C30H30O8
kcf:
ATOM        38
            1   C8y C    -1.7897    1.0448
            2   C8y C    -1.7931    0.2138
            3   C8y C    -2.5035    1.4621
            4   C8x C    -1.0690    1.4586
            5   C8y C    -2.5035   -0.1966
            6   C8y C    -1.0759   -0.2000
            7   C8y C    -3.2241    1.0448
            8   C1c C    -2.5035    2.2897
            9   C8y C    -0.3517    1.0379
            10  C8y C    -3.2241    0.2138
            11  C4a C    -2.5035   -1.0276
            12  C8y C    -0.3552    0.2069
            13  O1a O    -1.0793   -1.0310
            14  O1a O    -3.9448    1.4621
            15  C1a C    -1.7828    2.7000
            16  C1a C    -3.2207    2.7034
            17  C1a C     0.3655    1.4517
            18  O1a O    -3.9448   -0.2000
            19  O4a O    -3.2207   -1.4448
            20  C8y C     0.3586   -0.2069
            21  C8y C     1.0759    0.2034
            22  C8y C     0.3517   -1.0345
            23  C8y C     1.7897   -0.2138
            24  O1a O     1.0759    1.0310
            25  C8x C     1.0655   -1.4552
            26  C1a C    -0.3655   -1.4483
            27  C8y C     1.7862   -1.0379
            28  C8y C     2.5103    0.1966
            29  C8y C     2.5035   -1.4586
            30  C8y C     3.2241   -0.2172
            31  C4a C     2.5138    1.0241
            32  C8y C     3.2207   -1.0448
            33  C1c C     2.5000   -2.2862
            34  O1a O     3.9448    0.1897
            35  O4a O     3.2345    1.4379
            36  O1a O     3.9379   -1.4655
            37  C1a C     1.7793   -2.6966
            38  C1a C     3.2172   -2.7034
BOND        41
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   12  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 2
            27   23  28 1
            28   27  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 2
            35   32  36 1
            36   33  37 1
            37   33  38 1
            38    7  10 1
            39    9  12 1
            40   25  27 1
            41   30  32 1


entry: C07668
name: --- - Apraclonidine
formula: C9H10Cl2N4
kcf:
ATOM        15
            1   C8y C    24.8720  -18.3329
            2   C8y C    24.8720  -19.7306
            3   C8y C    23.6613  -17.6310
            4   N1b N    26.0827  -17.6310
            5   C8x C    23.6613  -20.4325
            6   X   Cl   26.0827  -20.4325
            7   C8x C    22.4447  -18.3329
            8   X   Cl   23.6613  -16.2332
            9   C2y C    27.2932  -18.3386
            10  C8y C    22.4447  -19.7306
            11  N1x N    28.4279  -17.5140
            12  N2x N    27.7261  -19.6664
            13  N1a N    21.2340  -20.4325
            14  C1x C    29.5626  -18.3386
            15  C1x C    29.1240  -19.6664
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7  10 2
            16   14  15 1


entry: C07669
name: --- - Glimepiride
formula: C24H34N4O5S
kcf:
ATOM        34
            1   N1y N    28.5146  -13.6871
            2   C5x C    29.6588  -14.5054
            3   C1x C    28.9428  -12.3382
            4   C5a C    27.2872  -14.3903
            5   C2y C    30.7967  -13.6743
            6   O5x O    29.6781  -15.8478
            7   C2y C    30.3557  -12.3319
            8   N1b N    26.0662  -13.6806
            9   O5a O    27.2872  -15.7966
            10  C1b C    31.8899  -14.2879
            11  C1a C    31.1738  -11.1876
            12  C1b C    24.8516  -14.3840
            13  C1a C    32.9638  -13.6424
            14  C1b C    23.6306  -13.6806
            15  C8y C    22.4097  -14.3840
            16  C8x C    22.4032  -15.7966
            17  C8x C    21.1822  -13.6806
            18  C8x C    21.1822  -16.4998
            19  C8x C    19.9676  -14.3840
            20  C8y C    19.9741  -15.7966
            21  S4a S    18.7529  -16.4998
            22  N1b N    17.5257  -15.7903
            23  O3c O    18.7466  -17.9063
            24  O3c O    18.7722  -15.0616
            25  C5a C    16.3047  -16.4935
            26  N1b N    15.0901  -15.7903
            27  O5a O    16.3047  -17.9063
            28  C1y C    13.8691  -16.4935
            29  C1x C    13.8691  -17.9063
            30  C1x C    12.6480  -15.7903
            31  C1x C    12.6480  -18.6095
            32  C1x C    11.4207  -16.4935
            33  C1y C    11.4207  -17.9063
            34  C1a C    10.2061  -18.6095
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34    5   7 2
            35   19  20 1
            36   32  33 1


entry: C07670
name: --- - Repaglinide
formula: C27H36N2O4
kcf:
ATOM        33
            1   C8y C    29.5484  -19.4440
            2   C8y C    29.5543  -20.8486
            3   N1y N    28.3361  -18.7446
            4   C8x C    30.7608  -18.7446
            5   C1c C    28.3478  -21.5481
            6   C8x C    30.7608  -21.5423
            7   C1x C    28.3361  -17.3457
            8   C1x C    27.1296  -19.4497
            9   C8x C    31.9790  -19.4440
            10  N1b N    27.1296  -20.8486
            11  C1b C    28.3478  -22.9469
            12  C8x C    31.9790  -20.8486
            13  C1x C    27.1238  -16.6520
            14  C1x C    25.9114  -18.7503
            15  C5a C    25.9173  -21.5481
            16  C1c C    29.5543  -23.6521
            17  C1x C    25.9114  -17.3514
            18  C1b C    24.7049  -20.8486
            19  O5a O    25.9173  -22.9469
            20  C1a C    29.5543  -25.0569
            21  C1a C    30.7666  -22.9469
            22  C8y C    23.4867  -21.5481
            23  C8x C    22.2744  -20.8486
            24  C8x C    23.4867  -22.9469
            25  C8y C    21.0679  -21.5538
            26  C8x C    22.2744  -23.6521
            27  C8y C    21.0562  -22.9469
            28  O2a O    19.8556  -20.8603
            29  C6a C    19.8497  -23.6521
            30  C1b C    18.6432  -21.5538
            31  O6a O    18.6375  -22.9410
            32  O6a O    19.9140  -25.0510
            33  C1a C    17.4309  -20.8603
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   18  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33    9  12 2
            34   14  17 1
            35   26  27 1


entry: C07671
name: --- - Histrelin
formula: C66H86N18O12
kcf:
ATOM        96
            1   C8y C    17.3849  -12.6731
            2   C8y C    17.8294  -11.3483
            3   C1b C    16.1830  -13.3731
            4   C8x C    18.5107  -13.5056
            5   C8y C    19.2110  -11.3673
            6   C8x C    17.1484  -10.1371
            7   C1c C    16.1830  -14.7640
            8   N4x N    19.6462  -12.6920
            9   C8x C    19.9206  -10.1657
            10  C8x C    17.8484   -8.9449
            11  N1b N    14.9815  -15.4643
            12  C5a C    17.3849  -15.4643
            13  C8x C    19.2393   -8.9638
            14  C5a C    13.7703  -14.7640
            15  N1b N    18.5958  -14.7640
            16  O5a O    17.3849  -16.8552
            17  C1c C    12.5780  -15.4643
            18  O5a O    13.7703  -13.3731
            19  C1c C    19.8070  -15.4643
            20  C1b C    12.5780  -16.8552
            21  N1b N    11.3671  -14.7640
            22  C5a C    21.0088  -14.7640
            23  C1b C    19.8070  -16.8552
            24  C8y C    13.7703  -17.5458
            25  C5a C    10.1653  -15.4643
            26  N1b N    22.2008  -15.4643
            27  O5a O    21.0088  -13.3731
            28  O1a O    21.0088  -17.5458
            29  C8x C    15.0476  -16.9781
            30  N5x N    13.7911  -18.9367
            31  C1y C     8.9544  -14.7640
            32  O5a O    10.1653  -16.8552
            33  C1c C    23.4120  -14.7640
            34  N4x N    15.9750  -18.0189
            35  C8x C    15.2844  -19.2301
            36  C1x C     7.6957  -15.3224
            37  N1x N     8.8311  -13.3731
            38  C1b C    23.4120  -13.3731
            39  C5a C    24.6139  -15.4643
            40  C1x C     6.7685  -14.2816
            41  C5x C     7.4688  -13.0798
            42  C8y C    24.5439  -12.6731
            43  N1b N    25.8154  -14.7640
            44  O5a O    24.6139  -16.8552
            45  O5x O     6.9104  -11.8121
            46  C8x C    25.8058  -13.3731
            47  C8x C    24.6043  -11.2822
            48  C1c C    27.0266  -15.4643
            49  C8x C    27.0170  -12.6731
            50  C8x C    25.8058  -10.6009
            51  C1b C    27.0266  -17.6594
            52  C5a C    28.2282  -14.7640
            53  C8y C    27.0170  -11.2822
            54  C8y C    25.8154  -18.3597
            55  N1b N    29.4298  -15.4643
            56  O5a O    28.2282  -13.3731
            57  O1a O    28.2186  -10.6009
            58  C8x C    24.4339  -18.0757
            59  N5x N    25.9669  -19.7410
            60  C1c C    30.6316  -14.7640
            61  N4y N    23.7432  -19.2965
            62  C8x C    24.6989  -20.3277
            63  C5a C    31.8332  -15.4643
            64  C1b C    30.6316  -13.3731
            65  C1b C    22.3523  -19.4573
            66  N1b N    33.0348  -14.7640
            67  O5a O    31.8332  -16.8552
            68  C1c C    31.8332  -12.6731
            69  C8y C    21.7942  -20.7346
            70  C1c C    34.2460  -15.4643
            71  C1a C    31.8332  -11.2822
            72  C1a C    33.0348  -13.3731
            73  C8x C    20.4033  -20.8954
            74  C8x C    22.6267  -21.8604
            75  C5a C    35.4572  -14.7640
            76  C1b C    34.2460  -16.8552
            77  C8x C    19.8449  -22.1823
            78  C8x C    22.0686  -23.1474
            79  N1y N    36.6587  -15.4643
            80  O5a O    35.4572  -13.3731
            81  C1b C    33.0348  -17.5458
            82  C8x C    20.6776  -23.3082
            83  C1y C    38.0497  -15.4453
            84  C1x C    36.2518  -16.7891
            85  C1b C    33.0348  -18.9367
            86  C1x C    38.4945  -16.7605
            87  C5a C    39.2512  -14.7451
            88  C1x C    37.3779  -17.5837
            89  N1b N    31.8332  -19.6370
            90  N1b N    40.4531  -15.4453
            91  O5a O    39.2512  -13.3542
            92  C2c C    30.6316  -18.9367
            93  C1b C    40.4435  -16.8362
            94  N1a N    29.4298  -19.6370
            95  N2a N    30.6316  -17.5458
            96  C1a C    41.6799  -17.5569
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   70  75 1
            75   70  76 1
            76   73  77 1
            77   74  78 2
            78   75  79 1
            79   75  80 2
            80   76  81 1
            81   77  82 2
            82   79  83 1
            83   79  84 1
            84   81  85 1
            85   83  86 1
            86   83  87 1
            87   84  88 1
            88   85  89 1
            89   87  90 1
            90   87  91 2
            91   89  92 1
            92   90  93 1
            93   92  94 1
            94   92  95 2
            95    5   8 1
            96   10  13 1
            97   34  35 1
            98   40  41 1
            99   50  53 1
            100  61  62 1
            101  78  82 1
            102  86  88 1
            103  93  96 1


entry: C07672
name: --- - Biguanide
formula: C2H7N5
kcf:
ATOM        7
            1   C2c C    -0.7172    0.0586
            2   N1b N     0.0000    0.4759
            3   N1a N    -1.4379    0.4759
            4   N2a N    -0.7172   -0.7724
            5   C2c C     0.7172    0.0586
            6   N1a N     1.4379    0.4759
            7   N2a N     0.7172   -0.7724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C07673
name: --- - Phenformin - DBI
formula: C10H15N5
kcf:
ATOM        15
            1   C8y C     1.5310    0.1621
            2   C1b C     0.8138    0.5793
            3   C8x C     1.5276   -0.6621
            4   C8x C     2.2483    0.5862
            5   C1b C     0.0966    0.1621
            6   C8x C     2.2483   -1.0724
            7   C8x C     2.9655    0.1690
            8   N1b N    -0.6207    0.5793
            9   C8x C     2.9655   -0.6621
            10  C2c C    -1.3379    0.1621
            11  N1b N    -2.0552    0.5793
            12  N2a N    -1.3379   -0.6655
            13  C2c C    -2.7759    0.1621
            14  N1a N    -3.4931    0.5793
            15  N2a N    -2.7759   -0.6655
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1


entry: C07674
name: --- - Buformin - 1-Butylbiguanide
formula: C6H15N5
kcf:
ATOM        11
            1   N1b N    21.2128  -16.3163
            2   C2c C    19.9976  -17.0197
            3   C1b C    22.4221  -17.0197
            4   N1b N    18.7881  -16.3163
            5   N2a N    19.9976  -18.4210
            6   C1b C    23.6372  -16.3163
            7   C2c C    17.5788  -17.0197
            8   C1b C    24.8465  -17.0197
            9   N1a N    16.3695  -16.3163
            10  N2a N    17.5788  -18.4210
            11  C1a C    26.0501  -16.3163
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1


entry: C07675
name: --- - Pioglitazone
formula: C19H20N2O3S
kcf:
ATOM        25
            1   C1y C    30.0630  -18.3787
            2   C1b C    28.8461  -17.6766
            3   C5x C    30.2152  -19.7712
            4   S2x S    31.3501  -17.8112
            5   C8y C    27.6350  -18.3787
            6   N1x N    31.5843  -20.0637
            7   O5x O    29.1795  -20.7131
            8   C5x C    32.2864  -18.8526
            9   C8x C    26.4239  -17.6766
            10  C8x C    27.6350  -19.7770
            11  O5x O    33.6789  -18.7064
            12  C8x C    25.2128  -18.3787
            13  C8x C    26.4239  -20.4791
            14  C8y C    25.2128  -19.7770
            15  O2a O    24.0016  -20.4791
            16  C1b C    22.7848  -19.7770
            17  C1b C    21.5736  -20.4791
            18  C8y C    20.3625  -19.7770
            19  C8x C    20.3625  -18.3845
            20  N5x N    19.1514  -20.4849
            21  C8x C    19.1514  -17.6883
            22  C8x C    17.9403  -19.7829
            23  C8y C    17.9403  -18.3845
            24  C1b C    16.7292  -17.6883
            25  C1a C    15.5121  -18.3845
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   8 1
            26   13  14 1
            27   22  23 1


entry: C07677
name: --- - Acebutolol hydrochloride
formula: C18H28N2O4. HCl
kcf:
ATOM        25
            1   C8y C    21.9841  -14.0731
            2   C8y C    20.7938  -14.7732
            3   C8x C    23.2443  -14.7732
            4   O2a O    21.9841  -12.6728
            5   C8x C    20.7938  -16.1735
            6   C5a C    19.5336  -14.0731
            7   C8x C    23.2443  -16.1035
            8   C1b C    23.1743  -11.9727
            9   C8y C    22.0541  -16.8737
            10  C1a C    18.3433  -14.7732
            11  O5a O    19.5336  -12.6728
            12  C1c C    24.3646  -12.6028
            13  N1b N    22.0541  -18.2740
            14  C1b C    25.6248  -11.9026
            15  O1a O    24.3646  -14.0031
            16  C5a C    20.8638  -18.9741
            17  N1b N    26.8151  -12.6028
            18  C1b C    19.6036  -18.2740
            19  O5a O    20.8638  -20.3744
            20  C1c C    28.0053  -11.9026
            21  C1b C    18.4133  -19.0441
            22  C1a C    29.2656  -12.5328
            23  C1a C    28.0053  -10.5024
            24  C1a C    17.2231  -18.3440
            25  X   Cl   31.9262  -16.3136
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            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   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2


entry: C07693
name: --- - Fenoldopam
formula: C16H16ClNO3
kcf:
ATOM        21
            1   C1x C    32.4800  -19.6000
            2   C8y C    31.6400  -18.4800
            3   C8y C    31.9900  -17.1500
            4   C1y C    33.2500  -16.5900
            5   C1x C    33.8800  -19.6000
            6   C1x C    34.5100  -17.2200
            7   N1x N    34.7900  -18.5500
            8   C8x C    30.9400  -16.1700
            9   C8y C    29.5400  -16.5900
            10  C8y C    29.1900  -17.9200
            11  C8y C    30.3100  -18.9000
            12  O1a O    27.8600  -18.3400
            13  O1a O    28.5600  -15.6100
            14  X   Cl   29.9600  -20.3000
            15  C8y C    33.2500  -15.1900
            16  C8x C    34.4400  -14.4900
            17  C8x C    34.4400  -13.0900
            18  C8y C    33.2500  -12.3900
            19  C8x C    31.9900  -13.0900
            20  C8x C    31.9900  -14.4900
            21  O1a O    33.2500  -10.9900
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    9  13 1
            15   11  14 1
            16    4  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1


entry: C07695
name: --- - Sodium nitroprusside dihydrate
formula: C5FeN6O. 2H2O. 2Na
kcf:
ATOM        17
            1   Z   Fe   -0.9310    0.0724 #2-
            2   C3b C     0.0448    0.6690
            3   C3b C    -1.6310    0.5207
            4   C3b C    -0.2345   -0.3862
            5   C3b C    -0.9276    0.7621
            6   C3b C    -1.5931   -0.3517
            7   N2b N    -0.9310   -0.7345
            8   N3a N     0.7069    1.0828
            9   N3a N    -2.3241    0.9759
            10  N3a N     0.4621   -0.8379
            11  N3a N    -0.9241    1.4483
            12  N3a N    -2.2586   -0.7690
            13  O3a O    -0.9276   -1.6448
            14  O0  O     3.7345    0.4793
            15  O0  O     3.7345   -0.7828
            16  Z   Na    1.9966    0.3621 #+
            17  Z   Na    1.9966   -0.8655 #+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 3
            8     3   9 3
            9     4  10 3
            10    5  11 3
            11    6  12 3
            12    7  13 2


entry: C07699
name: --- - Nisoldipine
formula: C20H24N2O6
kcf:
ATOM        28
            1   C1y C    23.9681  -15.8359
            2   C8y C    23.9564  -18.2346
            3   C2y C    25.1147  -15.1866
            4   C2y C    22.8213  -15.1866
            5   C8y C    22.8038  -18.8958
            6   C8x C    25.0972  -18.8958
            7   C2y C    25.1147  -13.8642
            8   C7a C    26.2614  -15.8359
            9   C2y C    22.8213  -13.8642
            10  C7a C    21.6862  -15.8359
            11  C8x C    22.8038  -20.2063
            12  N2b N    21.6805  -18.2346 #+
            13  C8x C    25.0972  -20.2063
            14  N1x N    23.9681  -13.2032
            15  C1a C    26.2614  -13.2032
            16  O7a O    27.3965  -15.1866
            17  O7a O    26.2614  -17.1640
            18  C1a C    21.6862  -13.2032
            19  O7a O    20.5454  -15.1866
            20  O7a O    21.6922  -17.0644
            21  C8x C    23.9564  -20.8790
            22  O3a O    23.1841  -17.2400
            23  O0  O    19.8142  -19.4749 #-
            24  C1b C    28.5314  -15.8359
            25  C1a C    19.4046  -15.8359
            26  C1c C    29.6664  -15.1806
            27  C1a C    30.8073  -15.8301
            28  C1a C    29.6605  -13.8642
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            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 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   12  22 2
            22   12  23 1
            23   16  24 1
            24   19  25 1
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    9  14 1
            29   13  21 2


entry: C07704
name: --- - Moexipril
formula: C27H34N2O7
kcf:
ATOM        36
            1   C8y C    29.3432  -17.6703
            2   C8y C    29.3432  -16.2735
            3   C1x C    28.1451  -18.3715
            4   C8x C    30.5528  -18.3656
            5   C1x C    28.1336  -15.5781
            6   C8x C    30.5528  -15.5722
            7   N1y N    26.9296  -17.6820
            8   C8y C    31.7624  -17.6643
            9   C1y C    26.9239  -16.2794
            10  C8y C    31.7624  -16.2677
            11  C5a C    25.7199  -18.3832
            12  O2a O    32.9780  -18.3656
            13  C6a C    26.9122  -14.8826
            14  O2a O    32.9721  -15.5665
            15  C1c C    24.5045  -17.6820
            16  O5a O    25.6559  -19.7858
            17  C1a C    34.1877  -17.6643
            18  O6a O    28.1159  -14.1698
            19  O6a O    25.6908  -14.1931
            20  C1a C    34.1818  -16.2677
            21  N1b N    23.2889  -18.3832
            22  C1a C    24.5103  -16.2794
            23  C1c C    22.0792  -17.6877
            24  C1b C    20.8638  -18.3949
            25  C7a C    22.0734  -16.2852
            26  C1b C    19.6483  -17.7053
            27  O7a O    23.2889  -15.5839
            28  O7a O    20.8521  -15.5898
            29  C8y C    18.4386  -18.3949
            30  C1b C    23.2831  -14.1815
            31  C8x C    18.4386  -19.8090
            32  C8x C    17.2347  -17.7053
            33  C1a C    22.0675  -13.4860
            34  C8x C    17.2347  -20.5162
            35  C8x C    16.0133  -18.3949
            36  C8x C    16.0133  -19.8090
BOND        38
            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     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   21  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   32  35 1
            35   34  36 1
            36    7   9 1
            37    8  10 1
            38   35  36 2


entry: C07706
name: --- - Perindopril
formula: C19H32N2O5
kcf:
ATOM        26
            1   N1y N    26.8342  -20.2013
            2   C1y C    28.1183  -20.7616
            3   C1y C    26.9918  -18.8062
            4   C5a C    25.6260  -20.9075
            5   C1y C    29.0580  -19.7226
            6   C1x C    28.5502  -22.0923
            7   C1x C    28.3635  -18.5144
            8   C6a C    26.9801  -17.3997
            9   C1c C    24.4121  -20.2070
            10  O5a O    25.6320  -22.3083
            11  C1x C    30.4297  -20.0204
            12  C1x C    29.9219  -22.3900
            13  O6a O    28.1826  -16.6876
            14  O6a O    25.7603  -16.7109
            15  N1b N    23.1980  -20.9075
            16  C1a C    24.4178  -18.8062
            17  C1x C    30.8557  -21.3511
            18  C1c C    21.9898  -20.2128
            19  C7a C    21.9840  -18.8122
            20  C1b C    20.7758  -20.9191
            21  O7a O    23.1980  -18.1118
            22  O7a O    20.7641  -18.1175
            23  C1b C    19.5619  -20.2304
            24  C1b C    23.1922  -16.7109
            25  C1a C    18.3537  -20.9191
            26  C1a C    21.9781  -16.0163
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1


entry: C07707
name: --- - Perindopril erbumine
formula: C19H32N2O5. C4H11N
kcf:
ATOM        31
            1   N1y N    24.1851  -20.1780
            2   C1y C    25.4694  -20.7383
            3   C1y C    24.3427  -18.7826
            4   C5a C    22.9767  -20.8843
            5   C1y C    26.4093  -19.6992
            6   C1x C    25.9015  -22.0694
            7   C1x C    25.7146  -18.4908
            8   C6a C    24.3311  -17.3758
            9   C1c C    21.7623  -20.1837
            10  O5a O    22.9825  -22.2854
            11  C1x C    27.7812  -19.9970
            12  C1x C    27.2733  -22.3671
            13  O6a O    25.5336  -16.6636
            14  O6a O    23.1109  -16.6869
            15  N1b N    20.5481  -20.8843
            16  C1a C    21.7683  -18.7826
            17  C1x C    28.2073  -21.3280
            18  C1c C    19.3397  -20.1897
            19  C7a C    19.3340  -18.7886
            20  C1b C    18.1255  -20.8960
            21  O7a O    20.5481  -18.0880
            22  O7a O    18.1138  -18.0938
            23  C1b C    16.9112  -20.2071
            24  C1b C    20.6122  -16.6869
            25  C1a C    15.7027  -20.8960
            26  C1a C    19.3280  -15.9923
            27  C1d C    32.0427  -20.0612
            28  C1a C    30.6475  -20.0612
            29  C1a C    33.4438  -20.0612
            30  C1a C    32.0369  -21.4565
            31  N1a N    32.0544  -18.6601
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
            28   27  28 1
            29   27  29 1
            30   27  30 1
            31   27  31 1


entry: C07708
name: --- - Miglitol
formula: C8H17NO5
kcf:
ATOM        14
            1   N1y N    25.6615  -16.6519
            2   C1y C    24.4566  -17.3596
            3   C1x C    26.8780  -17.3304
            4   C1b C    25.7022  -15.2482
            5   C1y C    24.4042  -18.7692
            6   C1b C    23.2342  -16.6753
            7   C1y C    26.8957  -18.7282
            8   C1b C    26.8429  -14.5346
            9   C1y C    25.6967  -19.4477
            10  O1a O    23.2693  -19.4769
            11  O1a O    22.0352  -17.3889
            12  O1a O    28.1181  -19.4126
            13  O1a O    26.8254  -13.1309
            14  O1a O    25.7084  -20.8455
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1 #Up
            14    7   9 1


entry: C07709
name: --- - Candesartan cilexetil
formula: C33H34N6O6
kcf:
ATOM        45
            1   C8x C    23.5395  -15.5790
            2   C8x C    23.5395  -14.1699
            3   C8x C    24.7373  -13.4653
            4   C8y C    26.0055  -14.1699
            5   C8y C    26.0055  -15.5790
            6   C8y C    24.7373  -16.2836
            7   N5x N    27.3442  -13.7471
            8   C8y C    28.1191  -14.8744
            9   N4y N    27.3442  -16.0017
            10  O2a O    29.5283  -14.8744
            11  C1b C    30.2328  -13.6767
            12  C7a C    24.7373  -17.6927
            13  O7a O    23.5395  -18.3972
            14  O7a O    25.9350  -18.3972
            15  C1b C    27.7668  -17.3403
            16  C8y C    29.1759  -17.3403
            17  C8x C    29.8805  -16.1426
            18  C8x C    31.2896  -16.1426
            19  C8y C    31.9942  -17.3403
            20  C8x C    31.2896  -18.5381
            21  C8x C    29.8805  -18.5381
            22  C8y C    33.4033  -17.3403
            23  C8y C    34.1079  -16.1426
            24  C8x C    35.5170  -16.1426
            25  C8x C    36.2216  -17.3403
            26  C8x C    35.5170  -18.5381
            27  C8x C    34.1079  -18.5381
            28  C1a C    29.5283  -12.4789
            29  C8y C    33.4033  -14.9449
            30  N5x N    31.9942  -14.9449
            31  N5x N    31.5714  -13.6063
            32  N5x N    32.6987  -12.7607
            33  N4x N    33.8261  -13.6063
            34  C1c C    22.3202  -17.7064
            35  O7a O    21.1208  -18.4119
            36  C7a C    19.9236  -17.7336
            37  O7a O    18.7477  -18.4254
            38  C1y C    17.5390  -17.7404
            39  C1a C    22.3090  -16.3165
            40  O7a O    19.9818  -16.3169
            41  C1x C    17.5981  -16.3164
            42  C1x C    16.3099  -15.6254
            43  C1x C    15.1024  -16.3349
            44  C1x C    15.1133  -17.7589
            45  C1x C    16.3314  -18.4499
BOND        50
            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    6  12 1
            14   12  13 1
            15   12  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  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   11  28 1
            32   23  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   29  33 1
            38   13  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   34  39 1
            44   36  40 2
            45   38  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   38  45 1


entry: C07710
name: --- - Telmisartan
formula: C33H30N4O2
kcf:
ATOM        39
            1   C8y C    27.6658  -16.8041
            2   N4y N    27.2219  -15.4777
            3   C8y C    29.0623  -16.8098
            4   C8x C    26.9647  -18.0135
            5   C8y C    28.3612  -14.6422
            6   C1b C    25.9948  -14.7883
            7   N5x N    29.5005  -15.4777
            8   C8y C    29.7575  -18.0193
            9   C8y C    27.6600  -19.2230
            10  C1b C    28.3612  -13.2400
            11  C8y C    24.8613  -15.5128
            12  C8x C    29.0564  -19.2287
            13  C1a C    31.1540  -17.9552
            14  C8y C    26.9589  -20.4324
            15  C1b C    29.5764  -12.5388
            16  C8x C    23.5584  -14.8293
            17  C8x C    24.8204  -16.8917
            18  N4y N    25.5626  -20.5726
            19  N5x N    27.5197  -21.7061
            20  C1a C    29.5764  -11.1367
            21  C8x C    22.4248  -15.5536
            22  C8x C    23.6052  -17.6396
            23  C8y C    25.2762  -21.9397
            24  C1a C    24.6335  -19.5325
            25  C8y C    26.4797  -22.6409
            26  C8y C    22.3898  -16.9559
            27  C8x C    24.0668  -22.6292
            28  C8x C    26.4740  -24.0315
            29  C8y C    21.1804  -17.6747
            30  C8x C    24.0608  -24.0255
            31  C8x C    25.2645  -24.7267
            32  C8y C    19.9477  -16.9969
            33  C8x C    21.2038  -19.0769
            34  C8x C    18.7500  -17.7155
            35  C6a C    19.9243  -15.6004
            36  C8x C    20.0002  -19.8013
            37  C8x C    18.7791  -19.1235
            38  O6a O    21.1221  -14.8818
            39  O6a O    18.6973  -14.9226
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 2
            30   28  31 2
            31   29  32 1
            32   29  33 2
            33   32  34 2
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39    5   7 2
            40    9  12 1
            41   22  26 2
            42   23  25 2
            43   30  31 1
            44   36  37 2


entry: C07711
name: --- - Previtamin D(3)
formula: C27H44O
kcf:
ATOM        28
            1   C1z C     0.2724    0.3034
            2   C1y C     0.2690   -0.4966
            3   C1y C     0.9655    0.7034
            4   C1x C    -0.4172    0.7069
            5   C1a C     0.2586    1.0690
            6   C2y C    -0.4172   -0.8966
            7   C1x C     1.6552   -0.5034
            8   C1x C     1.6586    0.2966
            9   C1c C     0.9655    1.5069
            10  C1x C    -1.1103    0.3034
            11  C2b C    -0.4172   -1.7000
            12  C2x C    -1.1103   -0.4966
            13  C1b C     1.6621    1.9000
            14  C1a C     0.2759    1.9000
            15  C2b C    -1.1035   -2.1000
            16  C1b C     2.3517    1.5069
            17  C2y C    -1.8000   -1.7035
            18  C1b C     3.0483    1.9000
            19  C2y C    -1.8000   -0.9034
            20  C1x C    -2.5138   -2.1172
            21  C1c C     3.7448    1.5069
            22  C1x C    -2.5000   -0.5069
            23  C1a C    -1.8379   -0.0379
            24  C1y C    -3.1897   -1.7103
            25  C1a C     4.4345    1.9000
            26  C1a C     3.7448    0.7034
            27  C1x C    -3.1931   -0.9069
            28  O1a O    -3.8966   -2.1241
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   22  27 1
            27   24  28 1 #Up
            28    7   8 1
            29   10  12 1
            30   24  27 1


entry: C07712
name: --- - Secalciferol - 24(R),25-Dihydroxyvitamin D3
formula: C27H44O3
kcf:
ATOM        30
            1   C1z C    25.7827  -17.4087
            2   C1y C    25.7766  -18.7725
            3   C1y C    26.9658  -16.7326
            4   C1x C    24.5996  -16.7267
            5   C2y C    24.5996  -19.4602
            6   C1x C    28.1430  -18.7842
            7   C1x C    28.1490  -17.4204
            8   C1c C    26.9718  -15.3629
            9   C1x C    23.4221  -17.4087
            10  C2b C    24.5353  -20.8241
            11  C1x C    23.4221  -18.7725
            12  C1b C    28.1607  -14.6867
            13  C1a C    25.7943  -14.6751
            14  C2b C    23.4280  -21.5119
            15  C1b C    29.3438  -15.3745
            16  C2y C    22.2389  -20.8299
            17  C1c C    30.5270  -14.6984
            18  C2y C    22.2389  -19.4719
            19  C1x C    21.0558  -21.5235
            20  C1d C    31.7101  -15.3862
            21  O1a O    30.5327  -13.3289
            22  C1x C    21.0500  -18.7899
            23  C2a C    22.2447  -18.1372
            24  C1y C    19.8786  -20.8415
            25  C1a C    32.8932  -14.7044
            26  C1a C    31.7161  -16.7909
            27  O1a O    32.8873  -16.1672
            28  C1x C    19.8727  -19.4777
            29  O1a O    18.6722  -21.5352
            30  C1a C    25.7827  -16.0132
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1 #Up
            29    6   7 1
            30    9  11 1
            31   24  28 1
            32    1  30 1 #Up


entry: C07713
name: --- - Nitrendipine
formula: C18H20N2O6
kcf:
ATOM        26
            1   C1y C    25.6841  -15.5925
            2   C2y C    24.4825  -14.8986
            3   C2y C    26.9031  -14.8986
            4   C8y C    25.6782  -16.9923
            5   C2y C    24.4825  -13.4930
            6   C7a C    23.2752  -15.5868
            7   C2y C    26.9031  -13.4930
            8   C7a C    28.1161  -15.5925
            9   C8x C    24.4651  -17.6981
            10  C8x C    26.8914  -17.6981
            11  N1x N    25.6841  -12.7931
            12  C1a C    23.2752  -12.7815
            13  O7a O    22.0622  -14.8926
            14  O7a O    23.2812  -16.9923
            15  C1a C    28.1221  -12.7931
            16  O7a O    29.3294  -14.8986
            17  O7a O    28.1221  -16.9982
            18  C8y C    24.4651  -19.0979
            19  C8x C    26.8914  -19.1037
            20  C1b C    20.8491  -15.5809
            21  C1a C    30.5424  -15.5925
            22  C8x C    25.6724  -19.7977
            23  N2b N    23.2578  -19.7977 #+
            24  C1a C    19.6359  -14.8811
            25  O3a O    22.0447  -19.0920
            26  O0  O    23.2695  -21.1974 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18   10  19 1
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   23  25 2
            25   23  26 1
            26    7  11 1
            27   19  22 2


entry: C07714
name: --- - Isosorbide mononitrate
formula: C6H9NO6
kcf:
ATOM        13
            1   C1y C    22.2003  -16.6308
            2   C1y C    22.2063  -15.2288
            3   C1y C    23.5383  -17.0691
            4   O2x O    20.8742  -17.0574
            5   C1y C    20.8742  -14.7905
            6   O2x O    23.5440  -14.7905
            7   C1x C    24.3620  -15.9297
            8   O2a O    23.9647  -18.3952
            9   C1x C    20.0505  -15.9240
            10  O1a O    20.4419  -13.4585
            11  N2b N    25.3318  -18.6932 #+
            12  O3a O    26.2725  -17.6591
            13  O0  O    25.7583  -20.0253 #-
BOND        14
            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 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    8  11 1
            11   11  12 2
            12   11  13 1
            13    5   9 1
            14    6   7 1


entry: C07715
name: --- - Fluorene - Diphenylenemethane - 2,2'-Methylenebiphenyl
formula: C13H10
kcf:
ATOM        13
            1   C8y C     0.6724    0.4724
            2   C8y C    -0.6897    0.4345
            3   C8y C     0.6897   -0.3207
            4   C8x C     1.3414    0.8793
            5   C8y C    -0.6793   -0.3483
            6   C8x C    -1.3793    0.8172
            7   C1x C     0.0172   -0.7276
            8   C8x C     1.3793   -0.7000
            9   C8x C     2.0379    0.5000
            10  C8x C    -1.3517   -0.7552
            11  C8x C    -2.0552    0.4103
            12  C8x C     2.0552   -0.2862
            13  C8x C    -2.0414   -0.3759
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13    5   7 1
            14    9  12 2
            15   11  13 1


entry: C07717
name: --- - 3,4-Dihydroxyfluorene
formula: C13H10O2
kcf:
ATOM        15
            1   C8y C     0.4103    0.2897
            2   C8y C    -0.9586    0.2862
            3   C8y C     0.4138   -0.5000
            4   C8y C     1.0966    0.6862
            5   C8y C    -0.9621   -0.5034
            6   C8x C    -1.6414    0.6828
            7   C1x C    -0.2759   -0.8966
            8   C8x C     1.0966   -0.8966
            9   C8y C     1.7828    0.2897
            10  O1a O     1.0966    1.4828
            11  C8x C    -1.6483   -0.8931
            12  C8x C    -2.3276    0.2931
            13  C8x C     1.7828   -0.5034
            14  O1a O     2.4724    0.6862
            15  C8x C    -2.3310   -0.4966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15    5   7 1
            16    9  13 2
            17   12  15 1


entry: C07718
name: --- - 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid
formula: C13H10O4
kcf:
ATOM        17
            1   C8y C    -1.5345    0.6621
            2   C8y C    -1.5414   -0.1345
            3   C5x C    -0.1586    0.6552
            4   C8x C    -2.2207    1.0621
            5   C1x C    -0.8552   -0.5345
            6   C8x C    -2.2345   -0.5241
            7   C2y C    -0.1621   -0.1448
            8   O5x O     0.5310    1.0448
            9   C8x C    -2.9103    0.6724
            10  C8x C    -2.9207   -0.1207
            11  C2b C     0.5207   -0.5448
            12  C2b C     1.2138   -0.1552
            13  C2c C     1.9000   -0.5483
            14  C6a C     2.5931   -0.1517
            15  O1a O     1.9000   -1.3448
            16  O6a O     2.5931    0.6483
            17  O6a O     3.2828   -0.5483
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    5   7 1
            18    9  10 1


entry: C07719
name: --- - 2-Formyl-1-indanone
formula: C10H8O2
kcf:
ATOM        12
            1   C8y C    -0.5034   -0.3103
            2   C8y C    -0.5000    0.4724
            3   C1x C     0.1793   -0.7000
            4   C8x C    -1.1793   -0.6966
            5   C5x C     0.8586    0.4759
            6   C8x C    -1.1724    0.8690
            7   C1y C     0.8586   -0.3069
            8   C8x C    -1.8552   -0.3034
            9   O5x O     1.4103    1.0345
            10  C8x C    -1.8517    0.4793
            11  C4a C     1.5379   -0.7000
            12  O4a O     2.2172   -0.3103
BOND        13
            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     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12    5   7 1
            13    8  10 1


entry: C07720
name: --- - 3-Hydroxy-1-indanone
formula: C9H8O2
kcf:
ATOM        11
            1   C8y C    -0.1759   -0.2655
            2   C8y C    -0.1690    0.5172
            3   C1y C     0.4966   -0.6621
            4   C8x C    -0.8552   -0.6483
            5   C5x C     1.1828    0.5103
            6   C8x C    -0.8379    0.9138
            7   C1x C     1.1759   -0.2724
            8   O1a O     0.4931   -1.4379
            9   C8x C    -1.5276   -0.2483
            10  O5x O     1.7345    1.0621
            11  C8x C    -1.5172    0.5310
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    5   7 1
            12    9  11 1


entry: C07721
name: --- - (+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene - (+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd
formula: C13H12O2
kcf:
ATOM        15
            1   C2y C     0.4034    0.3000
            2   C8y C    -0.9690    0.2655
            3   C2y C     0.4241   -0.4931
            4   C1y C     1.0862    0.7172
            5   C8y C    -0.9552   -0.5276
            6   C8x C    -1.6655    0.6517
            7   C1x C    -0.2552   -0.9103
            8   C2x C     1.1172   -0.8793
            9   C1y C     1.7862    0.3310
            10  O1a O     1.0690    1.5138
            11  C8x C    -1.6345   -0.9345
            12  C8x C    -2.3448    0.2448
            13  C2x C     1.8035   -0.4621
            14  O1a O     2.4655    0.7448
            15  C8x C    -2.3310   -0.5552
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 2
            15    5   7 1
            16    9  13 1
            17   12  15 1


entry: C07722
name: --- - 3,4-Dihydroxy-3,4-dihydro-9-fluorenone
formula: C13H10O3
kcf:
ATOM        16
            1   C2y C     0.4207    0.4069
            2   C8y C    -0.9552    0.3724
            3   C2y C     0.4379   -0.3897
            4   C1y C     1.1000    0.8241
            5   C8y C    -0.9379   -0.4207
            6   C8x C    -1.6483    0.7586
            7   C5x C    -0.2414   -0.8034
            8   C2x C     1.1345   -0.7724
            9   C1y C     1.8000    0.4379
            10  O1a O     1.0828    1.6172
            11  C8x C    -1.6241   -0.8276
            12  C8x C    -2.3310    0.3483
            13  O5x O    -0.2207   -1.6000
            14  C2x C     1.8172   -0.3552
            15  O1a O     2.4828    0.8517
            16  C8x C    -2.3172   -0.4483
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16    5   7 1
            17    9  14 1
            18   12  16 1


entry: C07723
name: --- - 4-Hydroxy-9-fluorenone
formula: C13H8O2
kcf:
ATOM        15
            1   C8y C    -0.7862    0.4276
            2   C8y C     0.5862    0.4655
            3   C8y C    -0.7690   -0.3621
            4   C8x C    -1.4793    0.8103
            5   C8y C     0.6000   -0.3310
            6   C8y C     1.2586    0.8759
            7   C5x C    -0.0759   -0.7448
            8   C8x C    -1.4483   -0.7724
            9   C8x C    -2.1552    0.4034
            10  C8x C     1.2966   -0.7103
            11  C8x C     1.9552    0.4931
            12  O1a O     1.2414    1.6690
            13  O5x O    -0.0552   -1.5345
            14  C8x C    -2.1414   -0.3862
            15  C8x C     1.9724   -0.3000
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 2
            14   10  15 2
            15    5   7 1
            16    9  14 1
            17   11  15 1


entry: C07724
name: --- - 1,2-Dihydroxyfluorene
formula: C13H10O2
kcf:
ATOM        15
            1   C8y C     0.3966    0.6172
            2   C8y C    -0.9724    0.5828
            3   C8y C     0.4172   -0.1759
            4   C8x C     1.0724    1.0310
            5   C8y C    -0.9586   -0.2069
            6   C8x C    -1.6621    0.9655
            7   C1x C    -0.2621   -0.5897
            8   C8y C     1.1069   -0.5586
            9   C8x C     1.7724    0.6448
            10  C8x C    -1.6345   -0.6138
            11  C8x C    -2.3414    0.5552
            12  C8y C     1.7862   -0.1448
            13  O1a O     1.1241   -1.3483
            14  C8x C    -2.3276   -0.2310
            15  O1a O     2.4828   -0.5276
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15    5   7 1
            16    9  12 2
            17   11  14 1


entry: C07725
name: --- - 2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid
formula: C13H10O4
kcf:
ATOM        17
            1   C8y C    -1.4172   -0.0103
            2   C2y C    -0.0448    0.0241
            3   C8y C    -1.4034   -0.8034
            4   C8x C    -2.1103    0.3724
            5   C5x C    -0.0241   -0.7759
            6   C2b C     0.6345    0.4345
            7   C1x C    -0.7034   -1.1897
            8   C8x C    -2.0862   -1.2172
            9   C8x C    -2.7966   -0.0379
            10  O5x O     0.6724   -1.1552
            11  C2b C     1.3345    0.0517
            12  C8x C    -2.7793   -0.8310
            13  C2c C     2.0207    0.4690
            14  C6a C     2.0000    1.2621
            15  O1a O     2.7172    0.0828
            16  O6a O     1.3035    1.6483
            17  O6a O     2.6793    1.6759
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12   11  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    5   7 1
            18    9  12 1


entry: C07726
name: --- - 1-Formyl-2-indanone
formula: C10H8O2
kcf:
ATOM        12
            1   C8y C    -0.5172    0.4103
            2   C1y C     0.8379    0.4414
            3   C8y C    -0.5034   -0.3759
            4   C8x C    -1.2000    0.7897
            5   C5x C     0.8586   -0.3414
            6   C4a C     1.5103    0.8552
            7   C1x C     0.1862   -0.7483
            8   C8x C    -1.1759   -0.7759
            9   C8x C    -1.8724    0.3862
            10  O5x O     1.5414   -0.7172
            11  O4a O     2.1966    0.4724
            12  C8x C    -1.8586   -0.3966
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 2
            12    5   7 1
            13    9  12 1


entry: C07727
name: --- - 2-Indanone
formula: C9H8O
kcf:
ATOM        10
            1   C8y C    -0.1310   -0.2379
            2   C8y C    -0.1483    0.5345
            3   C1x C     0.5517   -0.6103
            4   C8x C    -0.7966   -0.6345
            5   C1x C     1.1966    0.5724
            6   C8x C    -0.8241    0.9138
            7   C5x C     1.2138   -0.2069
            8   C8x C    -1.4724   -0.2621
            9   C8x C    -1.4862    0.5138
            10  O5x O     1.8966   -0.5793
BOND        11
            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     4   8 2
            8     6   9 2
            9     7  10 2
            10    5   7 1
            11    8   9 1


entry: C07728
name: --- - 3-Isochromanone
formula: C9H8O2
kcf:
ATOM        11
            1   C8y C    -0.2034    0.3448
            2   C8y C    -0.1897   -0.4862
            3   C1x C     0.5103    0.7759
            4   C8x C    -0.9345    0.7483
            5   C1x C     0.5414   -0.8862
            6   C8x C    -0.9034   -0.9138
            7   C7x C     1.2345    0.3241
            8   C8x C    -1.6414    0.3207
            9   O7x O     1.2552   -0.4517
            10  C8x C    -1.6276   -0.5103
            11  O7x O     1.9552    0.7379
BOND        12
            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     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1


entry: C07729
name: --- - Dibenzofuran - Diphenylene oxide
formula: C12H8O
kcf:
ATOM        13
            1   C8y C     0.6724    0.4724
            2   C8y C    -0.6897    0.4345
            3   C8y C     0.6897   -0.3207
            4   C8x C     1.3414    0.8793
            5   C8y C    -0.6793   -0.3483
            6   C8x C    -1.3793    0.8172
            7   O2x O     0.0172   -0.7276
            8   C8x C     1.3793   -0.6966
            9   C8x C     2.0379    0.5000
            10  C8x C    -1.3517   -0.7552
            11  C8x C    -2.0552    0.4103
            12  C8x C     2.0552   -0.2897
            13  C8x C    -2.0414   -0.3759
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13    5   7 1
            14    9  12 2
            15   11  13 1


entry: C07731
name: --- - 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate
formula: C12H10O5
kcf:
ATOM        17
            1   C8y C    -1.2655   -0.2517
            2   C5a C    -0.4414   -0.2414
            3   C8y C    -1.6862    0.4552
            4   C8x C    -1.6690   -0.9759
            5   C2b C    -0.0207    0.4759
            6   O5a O    -0.0310   -0.9621
            7   C8x C    -2.5138    0.4448
            8   O1a O    -1.2828    1.1759
            9   C8x C    -2.4966   -0.9828
            10  C2b C     0.8069    0.4690
            11  C8x C    -2.9207   -0.2724
            12  C2b C     1.2172   -0.2517
            13  C2c C     2.0448   -0.2483
            14  C6a C     2.4586    0.4724
            15  O1a O     2.4655   -0.9655
            16  O6a O     2.0414    1.1862
            17  O6a O     3.2897    0.4759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    9  11 2


entry: C07732
name: --- - Dibenzo-p-dioxin
formula: C12H8O2
kcf:
ATOM        14
            1   C8y C     0.7138    0.4138
            2   C8y C     0.7138   -0.4138
            3   O2x O     0.0000    0.8241
            4   C8x C     1.4276    0.8241
            5   O2x O     0.0000   -0.8241
            6   C8x C     1.4276   -0.8241
            7   C8y C    -0.7138    0.4138
            8   C8x C     2.1414    0.4138
            9   C8y C    -0.7138   -0.4138
            10  C8x C     2.1414   -0.4138
            11  C8x C    -1.4241    0.8241
            12  C8x C    -1.4241   -0.8241
            13  C8x C    -2.1414    0.4138
            14  C8x C    -2.1414   -0.4138
BOND        16
            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     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14    7   9 1
            15    8  10 1
            16   13  14 2


entry: C07733
name: --- - 2,2',3-Trihydroxydiphenylether
formula: C12H10O4
kcf:
ATOM        16
            1   C8y C     0.7103    0.4138
            2   O2a O     0.0000    0.8241
            3   C8y C     0.7103   -0.4138
            4   C8x C     1.4276    0.8241
            5   C8y C    -0.7138    0.4138
            6   C8y C     1.4276   -0.8241
            7   O1a O    -0.0034   -0.8241
            8   C8x C     2.1414    0.4138
            9   C8y C    -1.4276    0.8241
            10  C8x C    -0.7138   -0.4138
            11  C8x C     2.1414   -0.4138
            12  O1a O     1.4276   -1.6483
            13  C8x C    -2.1414    0.4138
            14  O1a O    -1.4241    1.6517
            15  C8x C    -1.4276   -0.8241
            16  C8x C    -2.1414   -0.4138
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 2
            15   13  16 2
            16    8  11 1
            17   15  16 1


entry: C07734
name: --- - 2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate
formula: C12H10O6
kcf:
ATOM        18
            1   C8y C    -1.5069    0.4138
            2   C8y C    -2.2207    0.8276
            3   O7a O    -0.7931    0.8241
            4   C8x C    -1.5069   -0.4103
            5   C8x C    -2.9379    0.4138
            6   O1a O    -2.2207    1.6517
            7   C7a C    -0.0793    0.4138
            8   C8x C    -2.2207   -0.8241
            9   C8x C    -2.9379   -0.4103
            10  C2b C     0.6345    0.8241
            11  O7a O    -0.0793   -0.4138
            12  C2b C     1.3483    0.4103
            13  C2b C     1.3483   -0.4138
            14  C2c C     2.0621   -0.8276
            15  C6a C     2.7793   -0.4138
            16  O1a O     2.0621   -1.6517
            17  O6a O     2.7793    0.4103
            18  O6a O     3.4931   -0.8276
BOND        18
            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     4   8 2
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18    8   9 1


entry: C07736
formula: C2H8O7P2
name:
--- 
- Etidronic acid
- 1-Hydroxyethylidene-1,1-diphosphonic acid
- Ethane-1-hydroxy-1,1-bisphosphonate

kcf:
ATOM        11
            1   C1d C    31.3349  -15.6004
            2   P1b P    30.0680  -15.5946
            3   P1b P    32.5676  -15.6004
            4   C1a C    31.3348  -16.9950
            5   O1a O    31.3856  -14.1317
            6   O1c O    30.0680  -17.0520
            7   O1c O    28.6451  -15.5438
            8   O3b O    30.0680  -14.1375
            9   O1c O    32.5561  -17.0520
            10  O1c O    33.9505  -15.5667
            11  O3b O    32.5676  -14.1375
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    3  11 2


entry: C07740
name: --- - Disopyramide phosphate
formula: C21H29N3O. H3PO4
kcf:
ATOM        30
            1   P1b P    34.7860  -16.0037
            2   O1c O    36.1833  -16.0095
            3   O1c O    34.7803  -17.4009
            4   O1c O    33.3887  -16.0037
            5   O3b O    34.7803  -14.6005
            6   C8x C    24.0924  -17.5480
            7   C8x C    24.0924  -18.9100
            8   C8x C    25.2720  -19.5910
            9   N5x N    26.4516  -18.9100
            10  C8y C    26.4516  -17.5480
            11  C8x C    25.2720  -16.8669
            12  C8x C    28.8107  -18.9100
            13  C8y C    28.8107  -17.5480
            14  C1d C    27.6312  -16.8669
            15  C8x C    29.9904  -19.5910
            16  C8x C    31.1699  -18.9100
            17  C8x C    31.1699  -17.5480
            18  C8x C    29.9904  -16.8669
            19  C1b C    27.6312  -15.5048
            20  C1b C    28.8128  -14.8226
            21  C5a C    25.6344  -15.7772
            22  N1a N    25.6344  -14.4151
            23  O5a O    24.4784  -16.4569
            24  N1c N    28.8128  -13.3257
            25  C1c C    29.9765  -12.6537
            26  C1c C    27.6173  -12.6353
            27  C1a C    26.4462  -13.3114
            28  C1a C    27.6175  -11.2824
            29  C1a C    31.1317  -13.3207
            30  C1a C    29.9766  -11.2826
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1
            25   24  25 1
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   25  29 1
            30   25  30 1


entry: C07743
name: --- - Moricizine
formula: C22H25N3O4S
kcf:
ATOM        30
            1   C8y C    23.2514  -19.4836
            2   N1y N    22.0493  -18.7834
            3   C8y C    23.2514  -20.8840
            4   C8x C    24.4533  -18.7834
            5   C8y C    20.8298  -19.4836
            6   C5a C    22.0435  -17.3889
            7   S2x S    22.0493  -21.5843
            8   C8x C    24.4533  -21.5843
            9   C8y C    25.6671  -19.4836
            10  C8y C    20.8298  -20.8840
            11  C8x C    19.6161  -18.7834
            12  C1b C    23.2572  -16.6887
            13  O5a O    20.8240  -16.6887
            14  C8x C    25.6671  -20.8840
            15  N1b N    26.8808  -18.7776
            16  C8x C    19.6161  -21.5843
            17  C8x C    18.3966  -19.4836
            18  C1b C    23.2572  -15.2942
            19  C7a C    28.0945  -19.4719
            20  C8x C    18.3966  -20.8840
            21  N1y N    24.4709  -14.5880
            22  O7a O    29.3082  -18.7660
            23  O7a O    28.0945  -20.8783
            24  C1x C    25.6729  -15.2882
            25  C1x C    24.4650  -13.1876
            26  C1b C    30.5160  -19.4662
            27  C1x C    26.8867  -14.5823
            28  C1x C    25.6729  -12.4876
            29  C1a C    31.7296  -18.7602
            30  O2x O    26.8867  -13.1818
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30    7  10 1
            31    9  14 1
            32   17  20 1
            33   28  30 1


entry: C07750
name: --- - Tolterodine
formula: C22H31NO
kcf:
ATOM        24
            1   C1c C    24.9252  -18.6450
            2   C8y C    23.7141  -19.3414
            3   C8y C    26.1423  -19.3471
            4   C8y C    22.5089  -18.6450
            5   C8x C    23.7141  -20.7456
            6   C8x C    26.1306  -20.7456
            7   C8x C    27.3475  -18.6450
            8   C8x C    21.2918  -19.3414
            9   O1a O    22.5089  -17.2408
            10  C8y C    22.5089  -21.4418
            11  C8x C    27.3475  -21.4418
            12  C8x C    28.5586  -19.3471
            13  C8x C    21.2918  -20.7456
            14  C1a C    22.5089  -22.8400
            15  C8x C    28.5586  -20.7456
            16  C1b C    24.9252  -17.2408
            17  C1b C    26.1423  -16.5446
            18  N1c N    26.1423  -15.1404
            19  C1c C    27.3592  -14.4383
            20  C1c C    24.9311  -14.4443
            21  C1a C    27.3592  -13.0458
            22  C1a C    28.5703  -15.1464
            23  C1a C    24.9311  -13.0458
            24  C1a C    23.7141  -15.1404
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   10  13 1
            16   12  15 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21   19  21 1
            22   19  22 1
            23   20  23 1
            24   20  24 1
            25    1  16 1 #Down


entry: C07751
name: --- - Dofetilide
formula: C19H27N3O5S2
kcf:
ATOM        29
            1   C8y C    36.7713  -17.2369
            2   C8x C    35.5584  -17.9484
            3   C8x C    36.7713  -15.8199
            4   N1b N    37.9901  -17.9427
            5   C8x C    34.4038  -17.2369
            6   C8x C    35.5584  -15.1259
            7   S4a S    39.2206  -17.2369
            8   C8y C    34.3396  -15.8140
            9   C1a C    40.4278  -17.9427
            10  O3c O    37.9901  -16.5314
            11  O3c O    40.2937  -16.5255
            12  C1b C    33.1150  -15.1201
            13  C1b C    31.8962  -15.8082
            14  N1c N    30.6831  -15.1084
            15  C1b C    29.4702  -15.8023
            16  C1a C    30.6890  -13.7029
            17  C1b C    28.2514  -15.1025
            18  O2a O    27.0326  -15.7966
            19  C8y C    25.8197  -15.1025
            20  C8x C    25.8197  -13.7029
            21  C8x C    24.6066  -15.7966
            22  C8x C    24.6066  -12.9974
            23  C8x C    23.3937  -15.0968
            24  C8y C    23.3937  -13.6972
            25  N1b N    22.1806  -12.9857
            26  S4a S    20.9736  -13.6855
            27  C1a C    19.7665  -12.9740
            28  O3c O    19.7605  -14.3736
            29  O3c O    22.1806  -14.3853
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    6   8 2
            30   23  24 1


entry: C07752
name: --- - Alendronic acid - Alendronate - (4-Amino-1-hydroxybutylidene)bisphosphonic acid
formula: C4H13NO7P2
kcf:
ATOM        14
            1   C1d C    26.6544  -19.0206
            2   P1b P    25.3703  -19.0148
            3   P1b P    27.8684  -19.0265
            4   C1b C    26.6544  -20.9761
            5   O1a O    26.6544  -17.5321
            6   O1c O    24.0801  -19.0148
            7   O1c O    25.3703  -20.3514
            8   O3b O    25.3703  -17.4563
            9   O1c O    27.8684  -20.4449
            10  O1c O    29.0884  -19.0323
            11  O3b O    27.8744  -17.6021
            12  C1b C    25.4928  -21.6475
            13  C1b C    25.4928  -22.9841
            14  N1a N    24.3429  -23.6554
BOND        13
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     2   7 1
            6     2   8 2
            7     3   9 1
            8     3  10 1
            9     3  11 2
            10    4  12 1
            11   12  13 1
            12   13  14 1
            13    1   2 1


entry: C07753
name: --- - Ibutilide
formula: C20H36N2O3S
kcf:
ATOM        26
            1   C8y C    30.1487  -18.3400
            2   C8x C    30.1487  -19.7644
            3   C8x C    31.3747  -17.6512
            4   C1c C    28.9287  -17.6454
            5   C8x C    31.3747  -20.4765
            6   C8x C    32.5888  -18.3458
            7   C1b C    27.7087  -18.3342
            8   O1a O    28.9346  -16.2385
            9   C8y C    32.5888  -19.7644
            10  C1b C    26.4945  -17.6337
            11  N1b N    33.8088  -20.4706
            12  C1b C    25.2862  -18.3342
            13  S4a S    35.0405  -19.7644
            14  N1c N    24.0721  -17.6337
            15  C1a C    36.2489  -20.4706
            16  O3c O    33.8088  -19.0579
            17  O3c O    36.1146  -19.0522
            18  C1b C    22.8578  -18.3226
            19  C1b C    24.0721  -16.2385
            20  C1b C    21.6495  -17.6278
            21  C1a C    22.8578  -15.5322
            22  C1b C    20.4353  -18.3166
            23  C1b C    19.2211  -17.6161
            24  C1b C    18.0070  -18.3109
            25  C1b C    16.7929  -17.6104
            26  C1a C    15.5903  -18.3050
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    6   9 2


entry: C07755
name: --- - Magnesium chloride - Magnesium chloride anhydrous
formula: MgCl2
kcf:
ATOM        3
            1   Z   Mg   25.4973  -19.0400
            2   X   Cl   24.0014  -19.0400
            3   X   Cl   27.2914  -19.0400
BOND        2
            1     1   2 1
            2     1   3 1


entry: C07756
formula: C10H12N2O5S
name:
--- 
- 7-Aminocephalosporanic acid
- 7-Aminocephalosporinic acid
- 7-ACA
- (7R)-7-Aminocephalosporanate

kcf:
ATOM        18
            1   N1y N    10.5629   -7.1341
            2   C1y C    10.5629   -6.3073
            3   C2y C    11.2779   -7.5653
            4   C5x C     9.7362   -7.1341
            5   C1y C     9.7362   -6.3073
            6   S2x S    11.2779   -5.8940
            7   C2y C    12.0031   -7.1409
            8   C6a C    11.2710   -8.3920
            9   O5x O     9.1510   -7.7157
            10  C1x C    12.0031   -6.3073
            11  C1b C    12.7139   -7.5509
            12  O6a O    10.5526   -8.7910
            13  O6a O    11.9818   -8.8054
            14  O7a O    13.4323   -7.1375
            15  C7a C    14.1431   -7.5509
            16  C1a C    14.8581   -7.1375
            17  O7a O    14.1508   -8.3741
            18  N1a N     9.1505   -5.7216
BOND        19
            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     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    4   5 1
            18    7  10 1
            19    5  18 1 #Up


entry: C07758
name: --- - Bendroflumethiazide
formula: C15H14F3N3O4S2
kcf:
ATOM        27
            1   C8y C    22.4579  -17.7208
            2   C8y C    22.4519  -16.3225
            3   C8x C    23.6639  -18.4257
            4   N1x N    21.2459  -18.4316
            5   C8x C    23.6639  -15.6234
            6   S2x S    21.2343  -15.6293
            7   C8y C    24.8815  -17.7208
            8   C1y C    20.0283  -17.7325
            9   C8y C    24.8815  -16.3225
            10  N1x N    20.0225  -16.3342
            11  O3c O    20.0283  -14.9126
            12  O3c O    22.4462  -14.9126
            13  C1d C    25.8720  -18.7170
            14  C1b C    18.8282  -18.4316
            15  S4a S    26.0876  -15.6234
            16  X   F    25.5107  -20.0686
            17  X   F    27.2294  -18.3500
            18  X   F    26.8741  -19.7076
            19  C8y C    17.6164  -17.7265
            20  N1a N    27.2877  -14.9185
            21  O3c O    27.1478  -16.5264
            22  O3c O    25.0912  -14.6272
            23  C8x C    16.4104  -18.4316
            24  C8x C    17.6105  -16.3284
            25  C8x C    15.1985  -17.7325
            26  C8x C    16.4104  -15.6350
            27  C8x C    15.1985  -16.3342
BOND        29
            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     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   15  22 2
            22   19  23 2
            23   19  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27    7   9 1
            28    8  10 1
            29   26  27 1


entry: C07759
name: --- - Benzthiazide
formula: C15H14ClN3O4S3
kcf:
ATOM        26
            1   C8y C    23.6363  -18.5557
            2   C8y C    23.6304  -17.1500
            3   N5x N    22.4291  -19.2555
            4   C8x C    24.8376  -19.2496
            5   C8x C    24.8376  -16.4444
            6   S2x S    22.4174  -16.4504
            7   C8y C    21.2102  -18.5673
            8   C8y C    26.0565  -18.5557
            9   C8y C    26.0565  -17.1500
            10  N4x N    21.2043  -17.1617
            11  O3c O    23.6363  -15.7505
            12  O3c O    21.2102  -15.7446
            13  C1b C    20.0030  -19.2613
            14  X   Cl   27.2754  -19.2438
            15  S4a S    27.2695  -16.4561
            16  S2a S    18.7957  -18.5614
            17  N1a N    28.4710  -15.7505
            18  O3c O    28.2493  -17.4418
            19  O3c O    26.2723  -15.4588
            20  C1b C    17.5826  -19.2613
            21  C8y C    16.3696  -18.5614
            22  C8x C    15.1566  -19.2613
            23  C8x C    16.3696  -17.1617
            24  C8x C    13.9435  -18.5614
            25  C8x C    15.1566  -16.4619
            26  C8x C    13.9435  -17.1617
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   15  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26    7  10 1
            27    8   9 1
            28   25  26 2


entry: C07760
name: --- - Brinzolamide
formula: C12H21N3O5S3
kcf:
ATOM        23
            1   C8y C    22.7092  -13.1833
            2   C8y C    22.7033  -14.5601
            3   S2x S    23.8992  -12.5009
            4   S2x S    21.3908  -12.7633
            5   C1y C    23.8992  -15.2485
            6   C8x C    21.3966  -14.9860
            7   N1y N    25.0835  -13.1833
            8   O3c O    22.6392  -11.5907
            9   O3c O    25.0077  -11.6607
            10  C8y C    20.5857  -13.8834
            11  C1x C    25.0835  -14.5601
            12  N1b N    23.8992  -16.6253
            13  C1b C    26.2794  -12.5009
            14  S4a S    19.2148  -13.8834
            15  C1b C    25.0894  -17.3080
            16  C1b C    27.4930  -13.2067
            17  N1a N    19.1622  -15.4818
            18  O3c O    19.1622  -12.5009
            19  O3c O    17.7737  -13.8893
            20  C1a C    25.0252  -18.6846
            21  C1b C    28.7063  -12.5009
            22  O2a O    29.9197  -13.2067
            23  C1a C    31.1273  -12.5009
BOND        24
            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     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   21  22 1
            22   22  23 1
            23    6  10 2
            24    7  11 1


entry: C07761
name: --- - Cephalothin
formula: C16H16N2O6S2
kcf:
ATOM        26
            1   C1y C    27.7355  -14.5897
            2   N1y N    27.7355  -15.9867
            3   C2y C    28.9454  -16.6852
            4   C2y C    30.1554  -15.9867
            5   C1x C    30.1554  -14.5897
            6   S2x S    28.9454  -13.8913
            7   C1y C    26.3384  -14.5897
            8   C5x C    26.3384  -15.9867
            9   N1b N    25.1287  -13.8913
            10  C5a C    23.9187  -14.5897
            11  O5a O    23.9187  -15.9867
            12  O5x O    25.1287  -16.6852
            13  C1b C    22.7088  -13.8913
            14  C1b C    31.3838  -16.6963
            15  C6a C    28.9454  -18.0822
            16  O6a O    27.7188  -18.7905
            17  O6a O    30.1384  -18.7710
            18  C8y C    21.4795  -14.6014
            19  O7a O    32.5986  -15.9951
            20  C7a C    33.8093  -16.6941
            21  C1a C    35.0199  -15.9951
            22  S2x S    20.3320  -13.8045
            23  C8x C    19.2177  -14.6495
            24  C8x C    19.6770  -15.9705
            25  C8x C    21.0752  -15.9418
            26  O7a O    33.8097  -18.1169
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     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    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2


entry: C07763
name: --- - Hydroflumethiazide
formula: C8H8F3N3O4S2
kcf:
ATOM        20
            1   C8y C    22.4065  -16.5814
            2   C8y C    22.4123  -15.1825
            3   C8x C    23.6122  -17.2897
            4   N1x N    21.2006  -17.2838
            5   C8x C    23.6239  -14.4860
            6   S2x S    21.2006  -14.4801
            7   C8y C    24.8296  -16.5931
            8   C1x C    19.9832  -16.5814
            9   C8y C    24.8356  -15.1942
            10  N1x N    19.9832  -15.1825
            11  O3c O    20.1881  -13.4850
            12  O3c O    22.4065  -13.7777
            13  C1d C    26.0355  -17.2897
            14  S4a S    26.0413  -14.4801
            15  X   F    27.2354  -16.5814
            16  X   F    26.0238  -18.6886
            17  X   F    27.2354  -17.9921
            18  N1a N    27.2472  -13.7777
            19  O3c O    27.2472  -15.1825
            20  O3c O    25.0405  -13.4850
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20    7   9 1
            21    8  10 1


entry: C07764
name: --- - Methazolamide
formula: C5H8N4O3S2
kcf:
ATOM        14
            1   C8y C    26.4566  -18.5315
            2   S2x S    25.3215  -17.7066
            3   N4y N    26.0236  -19.8597
            4   N2b N    27.6618  -17.8177
            5   C8y C    24.1866  -18.5315
            6   N5x N    24.6254  -19.8597
            7   C1a C    26.8486  -20.9889
            8   C5a C    28.8729  -18.5198
            9   S4a S    22.7882  -18.5258
            10  C1a C    30.0841  -17.8120
            11  O5a O    28.8729  -19.9183
            12  N1a N    22.8465  -19.9240
            13  O3c O    22.8465  -17.1273
            14  O3c O    21.3840  -18.5258
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14    5   6 2


entry: C07765
name: --- - Methyclothiazide
formula: C9H11Cl2N3O4S2
kcf:
ATOM        20
            1   C8y C    25.7077  -20.3318
            2   C8y C    25.7135  -18.9336
            3   N1x N    24.5075  -21.0308
            4   C8x C    26.9193  -21.0367
            5   C8x C    26.9310  -18.2345
            6   S2x S    24.5075  -18.2287
            7   C1y C    23.2900  -20.3318
            8   C8y C    28.1369  -20.3434
            9   C8y C    28.1428  -18.9395
            10  N1y N    23.2900  -18.9336
            11  O3c O    23.4998  -17.2268
            12  O3c O    25.7077  -17.5238
            13  C1b C    22.0783  -21.0308
            14  X   Cl   29.3371  -21.0367
            15  S4a S    29.3429  -18.2404
            16  C1a C    22.0726  -18.2287
            17  X   Cl   20.8666  -20.3318
            18  N1a N    30.5545  -17.5354
            19  O3c O    28.6510  -17.0529
            20  O3c O    30.0606  -19.4724
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18    7  10 1
            19    8   9 1
            20   15  19 2
            21   15  20 2


entry: C07766
name: --- - Polythiazide
formula: C11H13ClF3N3O4S3
kcf:
ATOM        25
            1   C8y C    25.0405  -17.2302
            2   C8y C    25.0346  -15.8323
            3   N1x N    23.8290  -17.9408
            4   C8x C    26.2402  -17.9350
            5   C8x C    26.2402  -15.1334
            6   S2x S    23.8173  -15.1393
            7   C1y C    22.6117  -17.2418
            8   C8y C    27.4575  -17.2302
            9   C8y C    27.4575  -15.8323
            10  N1y N    22.6060  -15.8383
            11  O3c O    25.0405  -14.4288
            12  O3c O    22.6117  -14.4230
            13  C1b C    21.4061  -17.9408
            14  X   Cl   28.6748  -17.9291
            15  S4a S    28.6689  -15.1334
            16  C1a C    21.4003  -15.1334
            17  S2a S    20.2004  -17.2361
            18  N1a N    29.8804  -14.4288
            19  O3c O    29.8745  -15.8207
            20  O3c O    27.4575  -14.4230
            21  C1b C    18.9950  -17.9408
            22  C1d C    17.7834  -17.2361
            23  X   F    16.5721  -17.9408
            24  X   F    17.7894  -15.8383
            25  X   F    16.5721  -16.5313
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   15  20 2
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    7  10 1
            26    8   9 1


entry: C07767
name: --- - Trichlormethiazide
formula: C8H8Cl3N3O4S2
kcf:
ATOM        20
            1   C8y C    24.9600  -17.0201
            2   C8y C    25.0243  -18.4245
            3   C8x C    26.1773  -16.3296
            4   S2x S    23.7547  -16.3238
            5   N1x N    23.7547  -19.1210
            6   C8x C    26.1656  -19.1267
            7   C8y C    27.3827  -17.0318
            8   N1x N    22.5374  -17.0201
            9   O3c O    22.5316  -15.6216
            10  O3c O    24.9543  -15.6158
            11  C1y C    22.5374  -18.4245
            12  C8y C    27.3769  -18.4305
            13  S4a S    28.5823  -16.3296
            14  C1c C    21.3203  -19.1210
            15  X   Cl   28.5765  -19.1267
            16  N1a N    29.7936  -15.4811
            17  O3c O    27.5933  -15.3290
            18  O3c O    29.6356  -17.1781
            19  X   Cl   20.1090  -18.4245
            20  X   Cl   21.3844  -20.5195
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20    7  12 1
            21    8  11 1


entry: C07768
name: --- - Azelastine
formula: C22H24ClN3O
kcf:
ATOM        27
            1   C1y C    17.6500   -9.5747
            2   C1x C    18.7467   -8.7110
            3   C1x C    20.1121   -9.0224
            4   N1y N    20.7140  -10.2756
            5   C1x C    17.6500  -10.9837
            6   C1x C    20.1130  -11.5429
            7   C1x C    18.7467  -11.8545
            8   N4y N    16.3885   -8.9624
            9   N5x N    16.3753   -7.5600
            10  C8y C    15.1564   -6.8713
            11  C8y C    13.9506   -7.5826
            12  C8y C    13.9636   -8.9855
            13  C8y C    15.1825   -9.6742
            14  C8x C    12.7317   -6.8939
            15  C8x C    11.5258   -7.6051
            16  C8x C    11.5388   -9.0080
            17  C8x C    12.7577   -9.6967
            18  C1b C    15.2131   -5.4608
            19  C8y C    16.4347   -4.8192
            20  C8x C    17.6340   -5.5771
            21  C8x C    18.8735   -4.9261
            22  C8y C    18.9294   -3.5273
            23  C8x C    17.7302   -2.7694
            24  C8x C    16.4207   -3.4203
            25  X   Cl   20.1564   -2.8824
            26  C1a C    22.1199  -10.2721
            27  O5x O    15.1956  -11.0600
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29    4  26 1
            30   13  27 2


entry: C07770
name: --- - Sulbactam
formula: C8H11NO5S
kcf:
ATOM        15
            1   C1x C    24.4911  -14.6998
            2   C5x C    24.4911  -16.1007
            3   N1y N    25.8922  -16.1007
            4   C1y C    25.8922  -14.6998
            5   C1y C    27.2243  -16.5336
            6   C1z C    28.0477  -15.4003
            7   S2x S    27.2243  -14.2669
            8   C1a C    29.0382  -16.3908
            9   C1a C    29.0382  -14.4097
            10  C6a C    27.6533  -17.8541
            11  O6a O    29.0543  -17.8541
            12  O6a O    26.8275  -18.9908
            13  O3c O    26.8625  -12.9166
            14  O3c O    28.2129  -13.2784
            15  O5x O    23.2787  -16.8007
BOND        16
            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    7  13 2
            15    7  14 2
            16    2  15 2


entry: C07771
name: --- - Tazobactam
formula: C10H12N4O5S
kcf:
ATOM        20
            1   C1x C    23.6902  -14.7297
            2   C5x C    23.6902  -16.1269
            3   N1y N    25.0876  -16.1269
            4   C1y C    25.0876  -14.7297
            5   C1y C    26.4163  -16.5586
            6   C1z C    27.2375  -15.4283
            7   S2x S    26.4163  -14.2979
            8   C1a C    28.2254  -16.4162
            9   C1b C    28.2254  -14.4404
            10  C6a C    26.8442  -17.8756
            11  O6a O    28.2415  -17.8756
            12  O6a O    26.0205  -19.0094
            13  O3c O    26.0554  -12.9511
            14  O3c O    27.4023  -13.3120
            15  N4y N    29.6217  -14.4404
            16  C8x C    30.4521  -15.5832
            17  C8x C    31.7955  -15.1467
            18  N5x N    31.7956  -13.7343
            19  N5x N    30.4522  -13.2977
            20  O5x O    22.4779  -16.8268
BOND        22
            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 #Down
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22    2  20 2


entry: C07773
name: --- - Ambenonium
formula: C28H42Cl2N4O2
kcf:
ATOM        36
            1   N1d N    20.0429  -17.6284 #+
            2   C1b C    18.8353  -16.9283
            3   C1b C    21.2505  -16.9342
            4   C1b C    20.0429  -19.0226
            5   C1b C    20.0138  -16.2225
            6   C8y C    17.6277  -17.6284
            7   C1b C    22.4581  -17.6284
            8   C1a C    18.8353  -19.7226
            9   C1a C    21.2098  -15.4991
            10  C8y C    16.4201  -16.9283
            11  C8x C    17.6277  -19.0226
            12  N1b N    23.6715  -16.9342
            13  C8x C    15.2068  -17.6284
            14  X   Cl   16.4201  -15.5341
            15  C8x C    16.4201  -19.7226
            16  C5a C    24.8791  -17.6341
            17  C8x C    15.2068  -19.0226
            18  C5a C    26.0867  -16.9342
            19  O5a O    24.8791  -19.0285
            20  N1b N    27.2943  -17.6341
            21  O5a O    26.0867  -15.5398
            22  C1b C    28.5078  -16.9400
            23  C1b C    29.7154  -17.6341
            24  N1d N    30.9228  -16.9400 #+
            25  C1b C    32.1304  -17.6400
            26  C1b C    30.9228  -15.5458
            27  C1b C    30.9521  -18.4159
            28  C8y C    33.3380  -16.9400
            29  C1a C    32.1304  -14.8457
            30  C1a C    29.6861  -19.1801
            31  C8y C    34.5399  -17.6458
            32  C8x C    33.3323  -15.5515
            33  C8x C    35.7475  -16.9459
            34  X   Cl   34.5339  -19.0402
            35  C8x C    34.5399  -14.8515
            36  C8x C    35.7475  -15.5515
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   16  18 1
            18   16  19 2
            19   18  20 1
            20   18  21 2
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 2
            35   33  36 2
            36   15  17 1
            37   35  36 1


entry: C07774
name: --- - Azatadine
formula: C20H22N2
kcf:
ATOM        22
            1   C1x C    21.7353  -20.3994
            2   C8y C    20.8839  -19.2074
            3   C8y C    21.2228  -17.8355
            4   C2y C    22.4979  -17.2510
            5   C1x C    23.1568  -20.3549
            6   C8y C    23.7654  -17.8802
            7   C8y C    24.0552  -19.2642
            8   C8x C    20.2045  -16.8564
            9   C8x C    18.8476  -17.2488
            10  C8x C    18.5086  -18.6207
            11  C8x C    19.5269  -19.5996
            12  C8x C    25.4012  -19.7062
            13  C8x C    26.4570  -18.7614
            14  C8x C    26.1674  -17.3774
            15  N5x N    24.8212  -16.9354
            16  C2y C    22.4496  -15.8001
            17  C1x C    23.6769  -15.0915
            18  C1x C    23.6769  -13.6742
            19  N1y N    22.4496  -12.9656
            20  C1x C    21.2221  -13.6742
            21  C1x C    21.2221  -15.0915
            22  C1a C    22.4496  -11.5516
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1


entry: C07777
name: --- - Buclizine
formula: C28H33ClN2
kcf:
ATOM        31
            1   C1c C    23.7725  -18.6331
            2   N1y N    23.7725  -17.2298
            3   C8y C    22.5556  -19.3435
            4   C8y C    24.9838  -19.3493
            5   C1x C    22.5556  -16.5367
            6   C1x C    24.9955  -16.5484
            7   C8x C    22.5614  -20.7469
            8   C8x C    21.3502  -18.6390
            9   C8x C    24.9779  -20.7469
            10  C8x C    26.2009  -18.6505
            11  C1x C    22.5730  -15.1450
            12  C1x C    24.9955  -15.1450
            13  C8x C    21.3502  -21.4457
            14  C8x C    20.1331  -19.3435
            15  C8x C    26.1892  -21.4516
            16  C8x C    27.4120  -19.3609
            17  N1y N    23.7901  -14.4462
            18  C8y C    20.1331  -20.7469
            19  C8x C    27.4063  -20.7585
            20  C1b C    23.7842  -13.0486
            21  X   Cl   18.9218  -21.4457
            22  C8y C    24.9955  -12.3558
            23  C8x C    26.2009  -13.0486
            24  C8x C    24.9955  -10.9582
            25  C8x C    27.4180  -12.3558
            26  C8x C    26.2066  -10.2535
            27  C8y C    27.4180  -10.9582
            28  C1d C    28.6234  -10.2418
            29  C1a C    28.6175   -8.8442
            30  C1a C    29.3105  -11.4531
            31  C1a C    29.9744   -9.8750
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31   12  17 1
            32   14  18 2
            33   16  19 1
            34   26  27 1


entry: C07778
name: --- - Cetirizine
formula: C21H25ClN2O3
kcf:
ATOM        27
            1   C8x C    22.3426  -18.4562
            2   C8y C    22.3426  -19.8593
            3   C8x C    23.5576  -20.5608
            4   C8x C    24.7728  -19.8593
            5   C8y C    24.7728  -18.4562
            6   C8x C    23.5576  -17.7547
            7   C8x C    27.2029  -19.8593
            8   C8y C    27.2029  -18.4562
            9   C1c C    25.9878  -17.7547
            10  C8x C    28.4180  -20.5608
            11  C8x C    29.6330  -19.8593
            12  C8x C    29.6330  -18.4562
            13  C8x C    28.4180  -17.7547
            14  N1y N    25.9878  -16.3516
            15  C1x C    27.2050  -15.6489
            16  C1x C    27.2050  -14.2458
            17  N1y N    25.9898  -13.5443
            18  C1x C    24.7728  -14.2470
            19  C1x C    24.7728  -15.6501
            20  X   Cl   21.1276  -20.5608
            21  C1b C    25.9898  -12.1424
            22  C1b C    27.2055  -11.4407
            23  O2a O    28.4038  -12.1326
            24  C1b C    29.5935  -11.4459
            25  C6a C    30.7875  -12.1353
            26  O6a O    31.9795  -11.4472
            27  O6a O    30.7875  -13.5452
BOND        29
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2


entry: C07785
name: --- - Emedastine
formula: C17H26N4O
kcf:
ATOM        22
            1   C1x C    23.7177  -19.3260
            2   C1x C    22.8758  -18.2166
            3   C1x C    23.2109  -16.8601
            4   N1y N    24.4717  -16.2821
            5   N1y N    25.1232  -19.3512
            6   C1x C    25.7250  -16.9042
            7   C1x C    26.0114  -18.2727
            8   C1a C    25.8012  -20.5757
            9   C8y C    24.4934  -14.9075
            10  N4y N    25.6391  -14.1023
            11  C8y C    25.2275  -12.7639
            12  C8y C    23.8273  -12.7418
            13  N5x N    23.3737  -14.0665
            14  C8x C    25.9464  -11.5628
            15  C8x C    25.2658  -10.2698
            16  C8x C    23.8656  -10.3177
            17  C8x C    23.1467  -11.5186
            18  C1b C    27.0388  -14.1023
            19  C1b C    27.7476  -12.8758
            20  O2a O    29.1132  -12.8764
            21  C1b C    29.8130  -11.6656
            22  C1a C    31.2126  -11.6662
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1


entry: C07789
name: --- - Olopatadine
formula: C21H23NO3
kcf:
ATOM        25
            1   C8y C    25.6601  -15.9788
            2   C2y C    26.5222  -17.0852
            3   C8y C    25.7127  -14.6101
            4   C8x C    24.4488  -16.6368
            5   C8y C    27.8441  -17.0794
            6   C2b C    26.5222  -18.3956
            7   O2x O    27.2967  -13.6550
            8   C8x C    24.5362  -13.8762
            9   C8y C    23.2782  -15.9205
            10  C8y C    28.7585  -16.1184
            11  C8x C    28.2401  -18.3549
            12  C1b C    25.3690  -19.0595
            13  C1x C    28.7644  -14.5810
            14  C8x C    23.3132  -14.5401
            15  C1b C    22.0727  -16.5728
            16  C8x C    30.0573  -16.4155
            17  C8x C    29.5330  -18.6577
            18  C1b C    24.1751  -18.3607
            19  C6a C    20.8962  -15.8506
            20  C8x C    30.4358  -17.6967
            21  N1c N    22.9638  -19.0538
            22  O6a O    19.6849  -16.5028
            23  O6a O    20.9371  -14.4761
            24  C1a C    21.7640  -18.3549
            25  C1a C    22.9579  -20.4399
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25    9  14 1
            26   10  13 1
            27   17  20 1


entry: C07790
name: --- - Phenindamine
formula: C19H19N
kcf:
ATOM        20
            1   C1y C    23.9746  -18.7610
            2   C2y C    25.0567  -17.8777
            3   C8y C    22.8046  -17.9888
            4   C8y C    23.9687  -20.1649
            5   C2y C    24.5653  -16.6432
            6   C1x C    26.4312  -18.1058
            7   C8y C    23.1731  -16.6434
            8   C8x C    21.4476  -18.3398
            9   C8x C    22.7461  -20.8609
            10  C8x C    25.1736  -20.8726
            11  C1x C    25.4545  -15.4911
            12  N1y N    27.3205  -17.0238
            13  C8x C    22.1904  -15.6433
            14  C8x C    20.4649  -17.3454
            15  C8x C    22.7344  -22.2648
            16  C8x C    25.1678  -22.2824
            17  C1x C    26.8290  -15.7193
            18  C1a C    28.7067  -17.2634
            19  C8x C    20.8393  -16.0000
            20  C8x C    23.9512  -22.9784
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 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20    5   7 1
            21   12  17 1
            22   14  19 1
            23   16  20 1


entry: C07792
name: --- - Naratriptan
formula: C17H25N3O2S
kcf:
ATOM        23
            1   C8y C    27.4910  -18.9211
            2   C8y C    28.8257  -18.4819
            3   C8y C    27.4969  -20.3202
            4   C8x C    26.2792  -18.2244
            5   C1y C    29.2532  -17.1532
            6   C8x C    29.6571  -19.6119
            7   N4x N    28.8316  -20.7534
            8   C8x C    26.2792  -21.0227
            9   C8y C    25.0733  -18.9211
            10  C1x C    28.3164  -16.1111
            11  C1x C    30.6230  -16.8545
            12  C8x C    25.0733  -20.3202
            13  C1b C    23.8675  -18.2244
            14  C1x C    28.7439  -14.7822
            15  C1x C    31.0503  -15.5258
            16  C1b C    22.6615  -18.9211
            17  N1y N    30.1137  -14.4837
            18  S4a S    21.4497  -18.2244
            19  C1a C    30.4825  -13.1197
            20  N1b N    20.2379  -18.9211
            21  O3c O    22.6674  -17.5219
            22  O3c O    20.2379  -17.5161
            23  C1a C    19.0320  -18.2244
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   18  22 2
            22   20  23 1
            23    6   7 1
            24    9  12 1
            25   15  17 1


entry: C07798
name: --- - Dihydroergotamine
formula: C33H37N5O5
kcf:
ATOM        43
            1   C1z C    31.5118  -18.7593
            2   N1y N    31.5524  -20.0798
            3   C1y C    32.6569  -18.0990
            4   O2x O    30.3547  -18.0990
            5   O1a O    31.5001  -17.4386
            6   C1y C    32.6919  -20.7460
            7   C5x C    29.2152  -20.0857
            8   N1y N    33.7966  -18.7652
            9   C1x C    32.6569  -16.7785
            10  C1z C    29.2152  -18.7593
            11  C5x C    33.8373  -20.0915
            12  C1b C    32.6861  -22.0665
            13  O5x O    28.2687  -21.0207
            14  C1x C    34.9417  -18.1107
            15  C1x C    34.9477  -16.7843
            16  N1b N    27.5266  -18.0230
            17  C1a C    29.2095  -17.3451
            18  O5x O    34.9884  -20.7577
            19  C8y C    33.8199  -22.7327
            20  C5a C    26.0306  -18.7418
            21  C8x C    33.8082  -24.0535
            22  C8x C    34.9650  -22.0782
            23  C1y C    26.0306  -20.0740
            24  O5a O    24.8794  -18.0814
            25  C8x C    34.9475  -24.7196
            26  C8x C    36.0987  -22.7444
            27  C1x C    24.8736  -20.7285
            28  C1x C    27.1701  -20.7285
            29  C8x C    36.0928  -24.0649
            30  C1y C    24.8736  -22.0548
            31  N1y N    27.1701  -22.0548
            32  C8y C    23.7284  -22.7095
            33  C1y C    26.0306  -22.7210
            34  C1a C    28.3212  -22.7210
            35  C8y C    23.7284  -24.0418
            36  C8x C    22.5830  -22.0492
            37  C1x C    26.0189  -24.0535
            38  C8y C    24.8678  -24.7019
            39  C8y C    22.5772  -24.7019
            40  C8x C    21.4378  -22.7095
            41  C8x C    24.8678  -26.0226
            42  N4x N    22.5772  -26.0226
            43  C8x C    21.4378  -24.0418
BOND        50
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1


entry: C07805
name: --- - Formoterol
formula: C19H24N2O4
kcf:
ATOM        25
            1   C8y C    28.2800  -15.6100
            2   C8x C    27.0900  -14.9100
            3   C8x C    28.2800  -17.0100
            4   C1c C    29.4700  -14.9100
            5   C8y C    25.8300  -15.6100
            6   C8x C    27.0900  -17.7100
            7   C1b C    30.7300  -15.6100
            8   O1a O    29.4700  -13.5100
            9   C8y C    25.8300  -17.0100
            10  N1b N    24.6400  -14.9100
            11  N1b N    31.9200  -14.9100
            12  O1a O    24.6400  -17.7100
            13  C4a C    23.4500  -15.6100
            14  C1c C    33.1100  -15.6100
            15  O4a O    22.1900  -14.9100
            16  C1b C    34.3000  -14.9100
            17  C1a C    33.1100  -17.0100
            18  C8y C    35.5600  -15.6100
            19  C8x C    35.5600  -17.0100
            20  C8x C    36.7500  -14.9100
            21  C8x C    36.7500  -17.7100
            22  C8x C    37.9400  -15.6100
            23  C8y C    37.9400  -17.0100
            24  O2a O    39.2000  -17.7800
            25  C1a C    40.3900  -17.0800
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   9 1
            26   22  23 1


entry: C07807
name: --- - Pirbuterol
formula: C12H20N2O3
kcf:
ATOM        17
            1   C8y C    25.2100  -19.1685
            2   N5x N    26.4199  -18.4705
            3   C1c C    24.0059  -18.4648
            4   C8x C    25.2100  -20.5704
            5   C8y C    27.6297  -19.1685
            6   C1b C    22.7903  -19.1685
            7   O1a O    24.0059  -17.0688
            8   C8x C    26.4199  -21.2684
            9   C8y C    27.6297  -20.5704
            10  C1b C    28.8453  -18.4705
            11  N1b N    21.5805  -18.4648
            12  O1a O    28.8453  -21.2684
            13  O1a O    30.0551  -19.1685
            14  C1d C    20.3648  -19.1685
            15  C1a C    19.1502  -19.8671
            16  C1a C    19.6714  -17.9668
            17  C1a C    21.0648  -20.3810
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8   9 2
            15   14  15 1
            16   14  16 1
            17   14  17 1


entry: C07809
name: --- - Flavoxate
formula: C24H25NO4
kcf:
ATOM        29
            1   C8y C    32.4902  -15.2477
            2   C8y C    32.4844  -16.6512
            3   C8y C    31.2788  -14.5428
            4   O2x O    33.7075  -14.5487
            5   C8y C    33.6958  -17.3502
            6   C8x C    31.2788  -17.3443
            7   C7a C    31.2846  -13.1450
            8   C8x C    30.0615  -15.2477
            9   C8y C    34.9190  -15.2593
            10  C8y C    34.9131  -16.6570
            11  O5x O    33.6901  -18.7480
            12  C8x C    30.0615  -16.6512
            13  O7a O    30.0673  -12.4461
            14  O7a O    32.4961  -12.4461
            15  C8y C    36.1304  -14.5604
            16  C1a C    36.1187  -17.3618
            17  C1b C    28.8559  -13.1392
            18  C8x C    37.3360  -15.2710
            19  C8x C    36.1304  -13.1625
            20  C1b C    27.6445  -12.4403
            21  C8x C    38.5534  -14.5720
            22  C8x C    37.3477  -12.4694
            23  N1y N    26.4330  -13.1392
            24  C8x C    38.5591  -13.1742
            25  C1x C    25.2216  -12.4403
            26  C1x C    26.4330  -14.5371
            27  C1x C    24.0101  -13.1333
            28  C1x C    25.2216  -15.2417
            29  C1x C    24.0043  -14.5312
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    8  12 2
            30    9  10 2
            31   22  24 1
            32   28  29 1


entry: C07811
name: --- - Hexocyclium
formula: C20H33N2O
kcf:
ATOM        23
            1   C1d C    31.4510  -18.9762
            2   C8y C    30.2599  -19.6594
            3   C1y C    31.4510  -17.6099
            4   C1b C    32.6305  -19.6594
            5   O1a O    31.4218  -20.5644
            6   C8x C    30.2599  -21.0257
            7   C8x C    29.0804  -18.9762
            8   C1x C    32.6362  -16.9269
            9   C1x C    30.2657  -16.9269
            10  N1y N    33.8215  -18.9762
            11  C8x C    29.0804  -21.7147
            12  C8x C    27.8952  -19.6594
            13  C1x C    32.6362  -15.5606
            14  C1x C    30.2657  -15.5547
            15  C1x C    35.0068  -19.6652
            16  C1x C    33.8215  -17.6099
            17  C8x C    27.8952  -21.0257
            18  C1x C    31.4569  -14.8716
            19  C1x C    36.1864  -18.9821
            20  C1x C    35.0068  -16.9269
            21  N2y N    36.1864  -17.6099 #+
            22  C1a C    37.5176  -16.5472
            23  C1a C    37.5934  -18.4157
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23   12  17 2
            24   14  18 1
            25   20  21 1


entry: C07813
name: --- - Beclomethasone dipropionate - Beclometasone dipropionate
formula: C28H37ClO7
kcf:
ATOM        36
            1   C1z C    23.0609  -16.7586
            2   C1z C    21.8700  -17.4241
            3   C1y C    24.2402  -17.4591
            4   C5a C    23.0842  -15.0191
            5   O7a O    24.2576  -16.0521
            6   C1y C    21.8467  -18.7959
            7   C1x C    20.6790  -16.7352
            8   C1a C    21.8583  -16.0289
            9   C1x C    24.2226  -18.8309
            10  C1a C    25.4368  -18.1537
            11  C1b C    21.8932  -14.3069
            12  O5a O    24.2984  -14.3419
            13  C7a C    25.6411  -16.0521
            14  C1y C    20.6557  -19.4673
            15  C1y C    19.4939  -17.4007
            16  O7a O    20.6849  -14.9958
            17  C1b C    26.3242  -14.8553
            18  O7a O    26.3359  -17.2548
            19  C1z C    19.4823  -18.7784
            20  C1x C    20.6557  -20.8334
            21  O1a O    18.3031  -16.7235
            22  C7a C    19.4823  -14.3011
            23  C1a C    27.7077  -14.8553
            24  C1z C    18.2914  -19.4556
            25  X   Cl   19.4706  -20.1386
            26  C1x C    19.4706  -21.5163
            27  C1b C    18.2855  -14.9958
            28  O7a O    19.4765  -12.9117
            29  C2y C    18.2855  -20.8275
            30  C2x C    17.1063  -18.7725
            31  C1a C    18.2797  -18.0836
            32  C1a C    17.0887  -14.3011
            33  C2x C    17.1063  -21.5106
            34  C2x C    15.9270  -19.4556
            35  C5x C    15.9270  -20.8275
            36  O5x O    14.7362  -21.5046
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   27  32 1
            32   29  33 2
            33   30  34 2
            34   33  35 1
            35   35  36 2
            36    6   9 1
            37   15  19 1
            38   26  29 1
            39   34  35 1


entry: C07814
name: --- - Homatropine
formula: C16H21NO3
kcf:
ATOM        20
            1   C1x C    26.0400  -16.4500
            2   C1x C    26.3900  -15.2600
            3   C1y C    27.2300  -16.1700
            4   C1y C    27.5800  -14.9800
            5   N1y N    26.3200  -13.6500
            6   C1x C    29.1200  -16.1700
            7   C1x C    28.8400  -14.9800
            8   C1y C    30.1700  -16.7300
            9   O7a O    31.2200  -17.5700
            10  C7a C    32.4100  -17.5700
            11  C1c C    33.0400  -16.5200
            12  O7a O    33.0400  -18.7600
            13  C8y C    34.3000  -16.5200
            14  O1a O    32.4100  -15.4700
            15  C8x C    35.0000  -17.7800
            16  C8x C    36.4000  -17.7800
            17  C8x C    37.1000  -16.5200
            18  C8x C    36.4000  -15.3300
            19  C8x C    35.0000  -15.3300
            20  C1a C    25.5500  -12.4600
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14    4   5 1
            15    7   8 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22    5  20 1


entry: C07815
name: --- - Fluticasone
formula: C22H28F2O4S
kcf:
ATOM        29
            1   C2x C    19.4932  -16.5903
            2   C5x C    19.4932  -17.9726
            3   C2x C    20.6681  -18.5946
            4   C2y C    21.8431  -17.9726
            5   C1z C    21.8431  -16.5903
            6   C2x C    20.6681  -15.8991
            7   C1y C    23.0180  -18.5946
            8   C1x C    24.2621  -17.9726
            9   C1y C    24.2621  -16.5903
            10  C1y C    23.0180  -15.8991
            11  C1y C    25.4371  -15.8991
            12  C1z C    25.4371  -14.5168
            13  C1x C    24.2621  -13.8257
            14  C1y C    23.0180  -14.5168
            15  C1x C    26.6811  -16.3138
            16  C1y C    27.5105  -15.2080
            17  C1z C    26.6811  -14.1021
            18  O5x O    18.3182  -18.5946
            19  C1a C    21.8431  -15.2080
            20  O1a O    21.8431  -13.8257
            21  C1a C    25.4371  -13.1345
            22  C5a C    26.6811  -12.3078
            23  X   F    23.0180  -19.9769
            24  O5a O    27.9252  -11.6166
            25  S2a S    25.5753  -11.6858
            26  C1b C    24.4003  -12.3078
            27  X   F    23.1563  -11.6166
            28  C1a C    28.8928  -15.2080
            29  O1a O    28.0334  -13.7398
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   22  24 2
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   17  29 1 #Down


entry: C07816
name: --- - Mometasone
formula: C22H28Cl2O4
kcf:
ATOM        28
            1   C1z C    24.4935  -17.7103
            2   C1y C    25.6842  -18.3934
            3   C1z C    23.3142  -18.3934
            4   C1y C    24.4992  -16.3444
            5   X   Cl   24.4876  -19.0705
            6   C1y C    26.8635  -17.7103
            7   C1x C    25.6902  -19.7594
            8   C2y C    23.3142  -19.7651
            9   C2x C    22.1292  -17.7103
            10  C1a C    23.3026  -17.0274
            11  C1x C    25.6902  -15.6615
            12  O1a O    23.3085  -15.6498
            13  C1z C    26.8692  -16.3503
            14  C1x C    29.2159  -17.7163
            15  C1x C    24.4992  -20.4482
            16  C2x C    22.1292  -20.4482
            17  C2x C    20.9442  -18.3934
            18  C1z C    28.0426  -15.6672
            19  C1a C    26.8576  -14.9610
            20  C1y C    29.2218  -16.3560
            21  C5x C    20.9442  -19.7651
            22  C5a C    28.0368  -14.0855
            23  O1a O    29.2276  -14.9843
            24  C1a C    30.5351  -15.8715
            25  O5x O    19.7535  -20.4423
            26  C1b C    29.2335  -13.3907
            27  O5a O    26.8284  -13.4024
            28  X   Cl   30.4359  -14.0738
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 2
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   16  21 1
            21   18  22 1 #Up
            22   18  23 1 #Down
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   22  27 2
            27   26  28 1
            28    8  15 1
            29   11  13 1
            30   17  21 1
            31   18  20 1


entry: C07817
name: --- - Mometasone furoate
formula: C27H30Cl2O6
kcf:
ATOM        35
            1   C1z C    26.7893  -16.6935
            2   C1z C    25.6087  -17.3775
            3   C1y C    27.9702  -17.3832
            4   O7a O    28.6059  -15.5837
            5   C5a C    26.7776  -15.3199
            6   C1y C    25.6087  -18.7393
            7   C1x C    24.4278  -16.6877
            8   C1a C    25.6027  -15.9862
            9   C1x C    27.9642  -18.7453
            10  C1a C    29.3087  -17.7456
            11  C7a C    29.9971  -15.5837
            12  C1b C    27.9819  -14.6242
            13  O5a O    25.5736  -14.6359
            14  C1y C    24.4221  -19.4233
            15  C1y C    23.2412  -17.3715
            16  C8y C    30.6869  -14.3796
            17  O7a O    30.6869  -16.7879
            18  X   Cl   27.9702  -13.2330
            19  C1z C    23.2355  -18.7393
            20  C1x C    24.4278  -20.7911
            21  O1a O    22.0489  -16.6760
            22  C8x C    32.0722  -14.2393
            23  O2x O    30.1258  -13.1229
            24  C1z C    22.0546  -19.4233
            25  X   Cl   23.2295  -20.1014
            26  C1x C    23.2412  -21.4809
            27  C8x C    32.3586  -12.8774
            28  C8x C    31.1546  -12.1817
            29  C2y C    22.0546  -20.7969
            30  C2x C    20.8680  -18.7393
            31  C1a C    22.0429  -18.0555
            32  C2x C    20.8680  -21.4809
            33  C2x C    19.6814  -19.4233
            34  C5x C    19.6814  -20.7969
            35  O5x O    18.4890  -21.4750
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 2
            22   16  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   29  32 2
            32   30  33 2
            33   32  34 1
            34   34  35 2
            35    6   9 1
            36   15  19 1
            37   26  29 1
            38   27  28 2
            39   33  34 1


entry: C07818
name: --- - Mepenzolate
formula: C21H25NO3
kcf:
ATOM        25
            1   C1d C    26.0847  -20.8190
            2   C8y C    24.8825  -21.5134
            3   C8y C    27.2868  -21.5192
            4   C7a C    26.0847  -19.4360
            5   O0  O    26.1430  -22.2078 #-
            6   C8x C    24.8825  -22.9023
            7   C8x C    23.6745  -20.8190
            8   C8x C    27.2810  -22.9023
            9   C8x C    28.4890  -20.8190
            10  O7a O    27.2810  -18.7532
            11  O7a O    24.8825  -18.7415
            12  C8x C    23.6745  -23.5967
            13  C8x C    22.4726  -21.5134
            14  C8x C    28.4890  -23.5967
            15  C8x C    29.6910  -21.5192
            16  C1y C    27.2750  -17.3702
            17  C8x C    22.4726  -22.9023
            18  C8x C    29.6910  -22.9081
            19  C1x C    26.0436  -16.6466
            20  C1x C    28.5878  -16.6642
            21  N2y N    26.0553  -15.2286 #+
            22  C1x C    28.5353  -15.2344
            23  C1x C    27.2983  -14.5167
            24  C1a C    24.8492  -14.5228
            25  C1a C    24.8454  -15.9271
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   21  24 1
            27   21  25 1


entry: C07819
name: --- - Dyphylline - Diprophylline
formula: C10H14N4O4
kcf:
ATOM        18
            1   C8y C    28.8427  -14.7000
            2   C8y C    28.8427  -16.0934
            3   N4y N    30.1664  -14.2820
            4   C8y C    27.6584  -14.0034
            5   N4y N    27.6584  -16.7900
            6   N5x N    30.1664  -16.5810
            7   C1b C    31.3507  -13.5854
            8   C8x C    31.0024  -15.4664
            9   N4y N    26.4044  -14.7000
            10  O5x O    27.6584  -12.6100
            11  C8y C    26.4044  -16.0934
            12  C1a C    27.6584  -18.2530
            13  C1c C    32.5351  -14.2820
            14  C1a C    25.2201  -14.0034
            15  O5x O    25.2201  -16.7900
            16  C1b C    33.7891  -13.5854
            17  O1a O    32.5351  -15.6754
            18  O1a O    34.9734  -14.2820
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18    6   8 2
            19    9  11 1


entry: C07825
name: --- - Flumazenil
formula: C15H14FN3O3
kcf:
ATOM        22
            1   C5x C    29.9600  -17.3600
            2   C8y C    29.1200  -16.2400
            3   C8y C    29.4000  -14.9100
            4   N4y N    30.6600  -14.2800
            5   N1y N    31.3600  -17.3600
            6   C8y C    31.9200  -14.9100
            7   C1x C    32.2000  -16.3100
            8   C8x C    28.4200  -13.9300
            9   C8x C    27.0900  -14.2800
            10  C8y C    26.7400  -15.6800
            11  C8x C    27.7900  -16.6600
            12  X   F    25.4100  -16.0300
            13  O5x O    29.3300  -18.6200
            14  C1a C    31.9200  -18.6200
            15  C8y C    32.9000  -13.9300
            16  N5x N    32.2700  -12.6700
            17  C8x C    30.8700  -12.9500
            18  C7a C    34.3000  -13.9300
            19  O7a O    35.0000  -15.1200
            20  O7a O    35.0700  -12.6700
            21  C1b C    36.4700  -15.1200
            22  C1a C    37.1700  -16.3800
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 2
            15    5  14 1
            16    6  15 2
            17   15  16 1
            18   16  17 2
            19    4  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1


entry: C07826
name: --- - Aprobarbital
formula: C10H14N2O3
kcf:
ATOM        15
            1   C1z C    21.9683  -18.0308
            2   C5x C    21.9683  -19.4312
            3   C5x C    20.7547  -17.3306
            4   C1b C    21.9626  -16.6363
            5   C1c C    23.3570  -18.0308
            6   N1x N    20.7547  -20.1373
            7   O5x O    23.1821  -20.1373
            8   N1x N    19.5352  -18.0308
            9   O5x O    20.7547  -15.9304
            10  C2b C    23.1761  -15.9361
            11  C1a C    24.0455  -16.8230
            12  C1a C    24.0572  -19.2445
            13  C5x C    19.5352  -19.4312
            14  C2a C    23.1761  -14.5417
            15  O5x O    18.3217  -20.1373
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 2
            14   13  15 2
            15    8  13 1


entry: C07827
name: --- - Butabarbital
formula: C10H16N2O3
kcf:
ATOM        15
            1   C1z C    24.5389  -15.1482
            2   C5x C    23.3435  -14.4658
            3   C5x C    24.5389  -16.5652
            4   C1c C    25.9267  -15.1423
            5   C1b C    24.5972  -13.7427
            6   N1x N    22.1189  -15.1482
            7   O5x O    23.3435  -13.0722
            8   N1x N    23.3435  -17.2649
            9   O5x O    25.7518  -17.2649
            10  C1b C    26.6208  -13.9294
            11  C1a C    26.6324  -16.3553
            12  C1a C    25.8042  -13.0256
            13  C5x C    22.1189  -16.5652
            14  C1a C    28.0144  -13.9294
            15  O5x O    20.9002  -17.2649
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15    8  13 1


entry: C07829
name: --- - Mephobarbital
formula: C13H14N2O3
kcf:
ATOM        18
            1   C1z C    25.7125  -18.6779
            2   C8y C    26.9172  -17.9703
            3   C5x C    25.7125  -20.0815
            4   C5x C    24.4727  -17.9937
            5   C1b C    26.9114  -19.3739
            6   C8x C    28.1278  -18.6546
            7   C8x C    26.9697  -16.5666
            8   N1y N    24.4727  -20.7833
            9   O5x O    26.9055  -20.7833
            10  N1x N    23.2678  -18.6779
            11  O5x O    24.4727  -16.5783
            12  C1a C    28.3151  -19.3739
            13  C8x C    29.3327  -17.9469
            14  C8x C    28.1044  -15.8591
            15  C5x C    23.2678  -20.0815
            16  C1a C    24.5310  -22.1870
            17  C8x C    29.3210  -16.5492
            18  O5x O    22.0572  -20.7776
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1
            16   13  17 2
            17   15  18 2
            18   10  15 1
            19   14  17 1


entry: C07832
name: --- - Ethinamate
formula: C9H13NO2
kcf:
ATOM        12
            1   C1z C    29.4818  -16.1230
            2   O7a O    30.6945  -16.8285
            3   C1x C    28.2808  -16.8285
            4   C1x C    29.4877  -14.7237
            5   C7a C    31.9071  -16.1230
            6   C1x C    27.0681  -16.1230
            7   C1x C    28.2808  -14.0241
            8   N1a N    33.1197  -16.8285
            9   O7a O    31.9014  -14.7237
            10  C1x C    27.0681  -14.7237
            11  C3b C    29.4818  -17.5230
            12  C3a C    29.4818  -18.9230
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  10 1
            11    1  11 1
            12   11  12 3


entry: C07833
name: --- - Ethchlorvynol
formula: C7H9ClO
kcf:
ATOM        9
            1   C1d C    22.3890  -16.2982
            2   C2b C    21.1737  -15.6087
            3   C1b C    23.5984  -15.5971
            4   C3b C    22.3773  -17.7004
            5   O1a O    22.3773  -14.8959
            6   C2b C    19.9643  -16.3041
            7   C1a C    24.8136  -16.2924
            8   C3a C    22.3714  -19.1084
            9   X   Cl   18.7491  -15.6147
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 3
            8     6   9 1


entry: C07834
name: --- - Paraldehyde
formula: C6H12O3
kcf:
ATOM        9
            1   C1y C    25.0658  -20.7879
            2   O2x O    23.8492  -20.0919
            3   O2x O    26.2708  -20.0919
            4   C1a C    25.0542  -22.1860
            5   C1y C    23.8492  -18.6940
            6   C1y C    26.2708  -18.6940
            7   O2x O    25.0658  -17.9862
            8   C1a C    22.6326  -17.9862
            9   C1a C    27.4757  -17.9804
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 1


entry: C07836
name: --- - D-glycero-D-manno-Heptose 7-phosphate
formula: C7H15O10P
kcf:
ATOM        18
            1   C1y C    -0.6069   -0.1931
            2   C1y C    -0.5897   -1.0172
            3   O2x O     0.1000    0.2379
            4   C1c C    -1.3345    0.2103
            5   C1y C     0.1310   -1.4207
            6   O1a O    -1.3000   -1.4448
            7   C1y C     0.8276   -0.1621
            8   C1b C    -1.1483    1.0138
            9   O1a O    -2.0414   -0.2276
            10  C1y C     0.8379   -0.9897
            11  O1a O     0.1448   -2.2448
            12  O1a O     1.5414    0.2655
            13  O2b O    -0.3241    1.0379
            14  O1a O     1.5655   -1.3931
            15  P1b P     0.3759    1.4724
            16  O1c O     1.0793    1.9069
            17  O1c O     0.8069    0.7690
            18  O3b O    -0.0621    2.1724
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1
            12    8  13 1
            13   10  14 1 #Up
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    7  10 1


entry: C07837
name: --- - Fomepizole - 4-Methylpyrazole
formula: C4H6N2
kcf:
ATOM        6
            1   C8y C    21.8459  -16.2459
            2   C8x C    23.2400  -16.2459
            3   C8x C    21.4084  -14.9216
            4   C1a C    20.8425  -17.2317
            5   N5x N    23.6775  -14.9216
            6   N4x N    22.5459  -14.0931
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   6 1


entry: C07838
name: --- - D-glycero-D-manno-Heptose 1-phosphate
formula: C7H15O10P
kcf:
ATOM        18
            1   C1y C    -1.0207   -0.0414
            2   O2x O    -0.3241    0.4034
            3   C1y C    -0.9862   -0.8655
            4   C1c C    -1.7552    0.3448
            5   C1y C     0.4138    0.0207
            6   C1y C    -0.2586   -1.2517
            7   O1a O    -1.6862   -1.3069
            8   C1b C    -1.5862    1.1552
            9   O1a O    -2.4517   -0.1000
            10  C1y C     0.4414   -0.8069
            11  O2b O     1.1172    0.4655
            12  O1a O    -0.2241   -2.0759
            13  O1a O    -0.7621    1.1552
            14  O1a O     1.1759   -1.1931
            15  P1b P     1.8035    0.9138
            16  O1c O     2.4966    1.3621
            17  O1c O     2.2517    0.2207
            18  O3b O     1.3517    1.6035
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1 #Up
            12    8  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    6  10 1


entry: C07839
name: --- - Ethotoin
formula: C11H12N2O2
kcf:
ATOM        15
            1   C1y C    31.4885  -15.7732
            2   C8y C    32.6877  -15.0595
            3   C5x C    31.0965  -17.1186
            4   N1x N    30.3362  -14.9835
            5   C8x C    32.6934  -13.6616
            6   C8x C    33.9043  -15.7615
            7   N1y N    29.6928  -17.1596
            8   O5x O    31.9506  -18.2300
            9   C5x C    29.2247  -15.8317
            10  C8x C    33.9043  -12.9654
            11  C8x C    35.1094  -15.0595
            12  C1b C    28.8912  -18.3060
            13  O5x O    27.8794  -15.4339
            14  C8x C    35.1151  -13.6616
            15  C1a C    27.4875  -18.3585
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15    7   9 1
            16   11  14 2


entry: C07840
name: --- - Fosphenytoin
formula: C16H15N2O6P
kcf:
ATOM        25
            1   O2b O    29.3300  -17.9900
            2   P1b P    27.9300  -17.9900
            3   O1c O    27.9300  -16.5900
            4   O3b O    26.5300  -17.9900
            5   O1c O    27.9300  -19.3900
            6   C1z C    33.1800  -15.4000
            7   C5x C    32.8300  -16.8000
            8   N1x N    32.0600  -14.6300
            9   N1y N    31.4300  -16.8000
            10  C5x C    30.9400  -15.4700
            11  O5x O    29.6100  -15.1200
            12  C8y C    34.4400  -16.1000
            13  C8y C    33.8800  -14.2100
            14  C8x C    35.2800  -14.2100
            15  C8x C    35.9800  -12.9500
            16  C8x C    35.2800  -11.7600
            17  C8x C    33.8800  -11.7600
            18  C8x C    33.1800  -12.9500
            19  C8x C    34.4400  -17.5000
            20  C8x C    35.6300  -18.2000
            21  C8x C    36.8200  -17.5000
            22  C8x C    36.8200  -16.1000
            23  C8x C    35.6300  -15.4000
            24  C1b C    30.7300  -17.9900
            25  O5x O    33.5300  -17.9900
BOND        27
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 1
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9    10  11 2
            10    9  10 1
            11    6  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   12  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   12  23 2
            25    9  24 1
            26    7  25 2
            27    1  24 1


entry: C07841
name: --- - Levetiracetam
formula: C8H14N2O2
kcf:
ATOM        12
            1   N1y N    25.0227  -19.4670
            2   C1c C    26.2285  -18.7588
            3   C5x C    23.8869  -18.6416
            4   C1x C    24.5836  -20.7959
            5   C5a C    27.4345  -19.4553
            6   C1b C    26.9193  -17.5470
            7   C1x C    22.7514  -19.4670
            8   O5x O    23.8694  -17.2426
            9   C1x C    23.1844  -20.7959
            10  N1a N    28.6463  -18.7530
            11  O5a O    27.4286  -20.8545
            12  C1a C    28.3185  -17.5353
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7   9 1


entry: C07844
name: --- - Methohexital
formula: C14H18N2O3
kcf:
ATOM        19
            1   C1z C    24.7099  -19.0109
            2   C5x C    24.7099  -20.4167
            3   C5x C    23.4965  -18.3108
            4   C1c C    26.0983  -19.0109
            5   C1b C    24.7041  -17.6167
            6   N1y N    23.4965  -21.1168
            7   O5x O    25.9175  -21.1168
            8   N1x N    22.2773  -19.0109
            9   O5x O    23.5549  -16.9049
            10  C3b C    26.7984  -17.8033
            11  C1a C    27.0960  -20.0026
            12  C2b C    25.9175  -16.9107
            13  C5x C    22.2773  -20.4167
            14  C1a C    23.5549  -22.5169
            15  C3b C    28.1928  -17.8033
            16  C2a C    25.9175  -15.5165
            17  O5x O    21.0580  -21.1051
            18  C1b C    28.8811  -16.5899
            19  C1a C    30.2813  -16.5899
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14   10  15 3
            15   12  16 2
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19    8  13 1


entry: C07846
name: --- - Thiamylal - 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid
formula: C12H18N2O2S
kcf:
ATOM        17
            1   C1z C    24.6725  -18.5834
            2   C5x C    24.6725  -19.9889
            3   C5x C    23.4653  -17.8894
            4   C1c C    26.0662  -18.5834
            5   C1b C    24.6666  -17.1896
            6   N1x N    23.4653  -20.6944
            7   O5x O    25.8737  -20.6944
            8   N1x N    22.2465  -18.5834
            9   O5x O    23.4477  -16.4840
            10  C1b C    26.7544  -17.3763
            11  C2b C    25.8737  -16.4957
            12  C2y C    22.2465  -19.9889
            13  C1b C    28.1483  -17.3763
            14  C2a C    25.8737  -15.0960
            15  S0  S    21.0276  -20.6887
            16  C1a C    28.8423  -16.1631
            17  C1a C    26.7805  -19.8128
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   13  16 1
            16    8  12 1
            17    4  17 1


entry: C07849
name: --- - Methantheline
formula: C21H26NO3
kcf:
ATOM        25
            1   C1y C    25.6601  -21.4912
            2   C8y C    24.4396  -22.1919
            3   C8y C    26.8630  -22.1979
            4   C7a C    25.6659  -20.0956
            5   C8y C    24.4396  -23.5818
            6   C8x C    23.2308  -21.4912
            7   C8y C    26.8513  -23.5877
            8   C8x C    28.0777  -21.5088
            9   O7a O    26.8747  -19.4008
            10  O7a O    24.4571  -19.3948
            11  O2x O    25.6484  -24.2884
            12  C8x C    23.2308  -24.2825
            13  C8x C    22.0161  -22.1919
            14  C8x C    28.0543  -24.3001
            15  C8x C    29.2806  -22.2212
            16  C1b C    26.8806  -18.0050
            17  C8x C    22.0221  -23.5877
            18  C8x C    29.2689  -23.6111
            19  C1b C    28.0951  -17.3102
            20  N1d N    28.1009  -15.9144 #+
            21  C1b C    29.3156  -15.2196
            22  C1b C    26.8923  -15.2137
            23  C1a C    29.3857  -16.6853
            24  C1a C    29.3214  -13.8240
            25  C1a C    25.6835  -15.9028
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   12  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26   13  17 1
            27   15  18 1


entry: C07851
name: --- - Oxyphencyclimine
formula: C20H28N2O3
kcf:
ATOM        25
            1   C1d C    23.2552  -17.7220
            2   C8y C    22.0457  -18.4231
            3   C1y C    23.2552  -16.3256
            4   C7a C    24.4704  -18.4231
            5   O1a O    23.2492  -19.1827
            6   C8x C    20.8419  -17.7220
            7   C8x C    22.0514  -19.8197
            8   C1x C    22.0397  -15.6244
            9   C1x C    24.4646  -15.6244
            10  O7a O    25.6799  -17.7220
            11  O7a O    24.4704  -19.8197
            12  C8x C    19.6324  -18.4231
            13  C8x C    20.8419  -20.5208
            14  C1x C    22.0397  -14.2280
            15  C1x C    24.4646  -14.2280
            16  C1b C    26.8894  -18.4174
            17  C8x C    19.6324  -19.8197
            18  C1x C    23.2552  -13.5326
            19  C2y C    28.0989  -17.7162
            20  N1y N    29.3084  -18.4174
            21  N2x N    28.0989  -16.3197
            22  C1x C    30.5179  -17.7162
            23  C1a C    29.3141  -19.8138
            24  C1x C    29.3084  -15.6187
            25  C1x C    30.5179  -16.3139
BOND        27
            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    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 2
            17   14  18 1
            18   16  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   13  17 1
            26   15  18 1
            27   24  25 1


entry: C07852
name: --- - Propiverine
formula: C23H29NO3
kcf:
ATOM        27
            1   C1d C     0.6483    0.2897
            2   C8y C     1.4552   -0.7310
            3   C8y C    -0.0379   -0.6966
            4   C7a C    -0.1379    0.7345
            5   O2a O     1.3414    0.6897
            6   C8x C     1.4517   -1.5069
            7   C8x C     2.1345   -0.3379
            8   C8x C    -0.0414   -1.4759
            9   C8x C    -0.7103   -0.3103
            10  O7a O    -0.8172    0.3172
            11  O7a O    -0.1552    1.4414
            12  C1b C     2.0724    0.2414
            13  C8x C     2.1345   -1.9035
            14  C8x C     2.8103   -0.7276
            15  C8x C    -0.7103   -1.8655
            16  C8x C    -1.3862   -0.6966
            17  C1y C    -1.6897    0.7310
            18  C1b C     2.8103    0.6897
            19  C8x C     2.8103   -1.5069
            20  C8x C    -1.3862   -1.4759
            21  C1x C    -1.6897    1.5000
            22  C1x C    -2.3517    0.3414
            23  C1a C     3.5414    0.2414
            24  C1x C    -2.3517    1.8931
            25  C1x C    -3.0276    0.7310
            26  N1y N    -3.0276    1.5000
            27  C1a C    -3.6897    1.8931
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   14  19 1
            28   16  20 2
            29   25  26 1


entry: C07853
name: --- - Clidinium
formula: C22H26NO3
kcf:
ATOM        26
            1   C1d C    24.0404  -16.2325
            2   C8y C    22.8143  -16.9415
            3   C8y C    25.2607  -16.9415
            4   C7a C    24.0345  -14.8263
            5   C8x C    22.8143  -18.3534
            6   C8x C    21.5942  -16.2325
            7   C8x C    25.2549  -18.3534
            8   C8x C    26.4810  -16.2325
            9   O7a O    25.2607  -14.1348
            10  O7a O    22.8143  -14.1233
            11  C8x C    21.5942  -19.0566
            12  C8x C    20.3738  -16.9415
            13  C8x C    26.4810  -19.0566
            14  C8x C    27.7012  -16.9415
            15  C1y C    25.2490  -12.7286
            16  C8x C    20.3738  -18.3534
            17  C8x C    27.7012  -18.3534
            18  C1y C    26.5158  -12.0081
            19  C1x C    23.9998  -11.9907
            20  C1x C    26.5275  -10.5553
            21  C1x C    25.1676  -11.7000
            22  N2y N    24.0113  -10.5437 #+
            23  C1x C    25.2781   -9.8290
            24  C1x C    25.4291  -10.8750
            25  C1a C    22.7040  -10.0265
            26  O1a O    22.8324  -15.5351
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   12  16 2
            26   14  17 1
            27   22  23 1
            28   22  24 1
            29    1  26 1


entry: C07857
name: --- - Hyoscyamine sulfate dihydrate
formula: (C17H23NO3. H2O)2. H2SO4
kcf:
ATOM        49
            1   S4a S    38.1113  -14.3892
            2   O1d O    36.7485  -14.4535
            3   O1d O    39.4795  -14.3892
            4   O3c O    38.1054  -13.0267
            5   O3c O    38.1054  -15.7520
            6   O0  O    32.3463  -11.7777
            7   C1x C    23.7857  -15.5248
            8   C1x C    24.1059  -14.3813
            9   C1y C    24.9293  -15.2504
            10  C1y C    25.2495  -14.1069
            11  N1y N    24.0145  -12.8260
            12  C1x C    26.7589  -15.2504
            13  C1x C    26.4845  -14.1069
            14  C1y C    27.7653  -15.7993
            15  O7a O    28.8174  -16.6684
            16  C7a C    30.0067  -16.6684
            17  C1c C    30.6014  -15.6163
            18  O7a O    30.6014  -17.7662
            19  C8y C    31.7907  -15.6163
            20  C1b C    30.0067  -14.6100
            21  O1a O    30.6014  -13.5580
            22  C8x C    32.4800  -16.8106
            23  C8x C    33.8463  -16.8109
            24  C8x C    34.5297  -15.6277
            25  C8x C    33.8405  -14.4335
            26  C8x C    32.4742  -14.4332
            27  C1a C    23.2834  -11.6703
            28  O0  O    32.3463  -11.7777
            29  C1x C    23.7857  -15.5248
            30  C1x C    24.1059  -14.3813
            31  C1y C    25.2495  -14.1069
            32  C1x C    26.4845  -14.1069
            33  C1y C    27.7653  -15.7993
            34  C1x C    26.7589  -15.2504
            35  C1y C    24.9293  -15.2504
            36  N1y N    24.0145  -12.8260
            37  C1a C    23.2834  -11.6703
            38  O7a O    28.8174  -16.6684
            39  C7a C    30.0067  -16.6684
            40  C1c C    30.6014  -15.6163
            41  C8y C    31.7907  -15.6163
            42  C8x C    32.4800  -16.8106
            43  C8x C    33.8463  -16.8109
            44  C8x C    34.5297  -15.6277
            45  C8x C    33.8405  -14.4335
            46  C8x C    32.4742  -14.4332
            47  C1b C    30.0067  -14.6100
            48  O1a O    30.6014  -13.5580
            49  O7a O    30.6014  -17.7662
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     7   8 1
            6     7   9 1
            7     8  10 1
            8     9  11 1
            9     9  12 1
            10   10  13 1
            11   12  14 1
            12   14  15 1 #Down
            13   15  16 1
            14   16  17 1
            15   16  18 2
            16   17  19 1
            17   17  20 1 #Down
            18   20  21 1
            19   10  11 1
            20   13  14 1
            21   19  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   19  26 1
            27   11  27 1
            28   29  30 1
            29   29  35 1
            30   30  31 1
            31   35  36 1
            32   35  34 1
            33   31  32 1
            34   34  33 1
            35   33  38 1 #Down
            36   38  39 1
            37   39  40 1
            38   39  49 2
            39   40  41 1
            40   40  47 1 #Down
            41   47  48 1
            42   31  36 1
            43   32  33 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   36  37 1


entry: C07861
name: --- - Tridihexethyl
formula: C21H36NO
kcf:
ATOM        23
            1   C1d C    23.7533  -18.6608
            2   C8y C    22.5459  -19.3550
            3   C1y C    23.7476  -17.2492
            4   C1b C    24.9608  -19.3491
            5   O1a O    23.7417  -20.0607
            6   C8x C    22.5459  -20.7607
            7   C8x C    21.3327  -18.6608
            8   C1x C    24.9608  -16.5492
            9   C1x C    22.5285  -16.5609
            10  C1b C    26.1742  -18.6434
            11  C8x C    21.3327  -21.4665
            12  C8x C    20.1193  -19.3550
            13  C1x C    24.9550  -15.1494
            14  C1x C    22.5285  -15.1552
            15  N1d N    27.3874  -19.3434 #+
            16  C8x C    20.1193  -20.7607
            17  C1x C    23.7417  -14.4494
            18  C1b C    28.5948  -18.6434
            19  C1b C    27.3874  -20.7374
            20  C1a C    29.8080  -19.3374
            21  C1a C    26.1799  -21.4374
            22  C1b C    27.3874  -17.9434
            23  C1a C    28.5966  -17.2451
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   12  16 2
            22   14  17 1
            23   15  22 1
            24   22  23 1


entry: C07862
name: --- - Tridihexethyl iodide
formula: C21H36NO. I
kcf:
ATOM        24
            1   C1d C    -0.5793   -0.0931
            2   C8y C    -1.2931   -0.5034
            3   C1y C    -0.5828    0.7414
            4   C1b C     0.1345   -0.5000
            5   O1a O    -0.5862   -0.9207
            6   C8x C    -1.2931   -1.3345
            7   C8x C    -2.0103   -0.0931
            8   C1x C     0.1345    1.1552
            9   C1x C    -1.3035    1.1483
            10  C1b C     0.8517   -0.0828
            11  C8x C    -2.0103   -1.7517
            12  C8x C    -2.7276   -0.5034
            13  C1x C     0.1310    1.9828
            14  C1x C    -1.3035    1.9793
            15  N1d N     1.5690   -0.4966 #+
            16  C8x C    -2.7276   -1.3345
            17  C1x C    -0.5862    2.3966
            18  C1b C     2.2828   -0.0828
            19  C1b C     1.5690   -1.3207
            20  C1b C     1.3552    0.3000
            21  C1a C     3.0000   -0.4931
            22  C1a C     0.8552   -1.7345
            23  C1a C     1.9379    0.8862
            24  X   I     3.1793    0.6793 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   12  16 2
            24   14  17 1


entry: C07864
name: --- - Rabeprazole
formula: C18H21N3O3S
kcf:
ATOM        25
            1   C8y C    34.8185  -21.0948
            2   C8y C    34.1104  -22.3061
            3   N4x N    33.8707  -20.0535
            4   C8x C    36.2169  -21.0365
            5   N5x N    32.6012  -22.0135
            6   C8x C    34.8068  -23.5232
            7   C8y C    32.5949  -20.6151
            8   C8x C    36.9074  -22.3178
            9   C8x C    36.2052  -23.5290
            10  S4a S    31.3837  -19.9187
            11  C1b C    30.1727  -20.6209
            12  O3c O    31.3837  -18.5203
            13  C8y C    28.9614  -19.9187
            14  C8y C    27.7502  -20.6209
            15  N5x N    28.9614  -18.5203
            16  C8y C    26.5331  -19.9187
            17  C1a C    27.7502  -22.0195
            18  C8x C    27.7502  -17.8182
            19  C8x C    26.5331  -18.5203
            20  O2a O    25.3218  -20.6209
            21  C1b C    24.1106  -19.9187
            22  C1b C    22.8994  -20.6151
            23  C1b C    21.6883  -19.9130
            24  O2a O    20.4771  -20.6092
            25  C1a C    19.2659  -19.9070
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    5   7 2
            26    8   9 2
            27   18  19 1


entry: C07865
name: --- - Rabeprazole sodium
formula: C18H20N3O3S. Na
kcf:
ATOM        26
            1   C8y C    34.0858  -22.3178
            2   C8y C    34.7938  -21.1067
            3   N5x N    32.5768  -22.0253
            4   C8x C    34.7821  -23.5348
            5   N5x N    33.8459  -20.0653 #-
            6   C8x C    36.1920  -21.1184
            7   C8y C    32.5705  -20.6271
            8   C8x C    36.1803  -23.5405
            9   C8x C    36.8824  -22.3295
            10  S4a S    31.3595  -19.9308
            11  C1b C    30.1484  -20.6328
            12  O3c O    31.3595  -18.5326
            13  C8y C    28.9374  -19.9308
            14  C8y C    27.7263  -20.6328
            15  N5x N    28.9374  -18.5326
            16  C8y C    26.5095  -19.9308
            17  C1a C    27.7263  -22.0312
            18  C8x C    27.7263  -17.8305
            19  C8x C    26.5095  -18.5326
            20  O2a O    25.2984  -20.6328
            21  C1b C    24.0874  -19.9308
            22  C1b C    22.8705  -20.6271
            23  C1b C    21.6652  -19.9250
            24  O2a O    20.4484  -20.6211
            25  C1a C    19.2373  -19.9191
            26  Z   Na   35.4548  -18.4272 #+
BOND        27
            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     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    5   7 1
            26    8   9 2
            27   18  19 1


entry: C07866
name: --- - Dolasetron
formula: C19H20N2O3
kcf:
ATOM        24
            1   O7a O    18.1629  -16.4120
            2   C1y C    17.1388  -15.7976
            3   C7a C    19.5966  -16.4120
            4   C8y C    20.2793  -15.2514
            5   O7a O    20.2793  -17.6409
            6   C8y C    21.6448  -15.1831
            7   C8y C    21.9178  -13.8177
            8   N4x N    20.7572  -13.1350
            9   C8x C    19.7331  -14.0225
            10  C8x C    22.5323  -16.0707
            11  C8x C    23.8977  -15.6610
            12  C8x C    24.1708  -14.3639
            13  C8x C    23.1467  -13.4080
            14  C1y C    15.0224  -15.1831
            15  N1y N    15.5686  -12.5888
            16  C1x C    14.2031  -15.7976
            17  C1x C    16.2513  -15.1831
            18  C1y C    15.5686  -13.9542
            19  C1x C    14.3397  -11.9061
            20  C1y C    13.1790  -13.9542
            21  C1x C    14.3397  -14.6369
            22  C1x C    16.7292  -14.6369
            23  C5x C    13.1790  -12.5888
            24  O5x O    11.9501  -11.9061
BOND        28
            1     2   1 1
            2     1   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 2
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15   14  15 1
            16   14  16 1
            17   14  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   17   2 1
            22   18  21 1
            23   18  22 1
            24   19  23 1
            25   23  24 2
            26   20  21 1
            27   20  23 1
            28    2  22 1


entry: C07868
name: --- - Metoclopramide
formula: C14H22ClN3O2
kcf:
ATOM        20
            1   C8y C    23.6925  -14.6882
            2   C8y C    23.6925  -13.2842
            3   C8x C    22.4924  -15.3814
            4   C5a C    24.9101  -15.3814
            5   C8x C    22.4924  -12.5794
            6   O2a O    24.9101  -12.5794
            7   C8y C    21.2749  -14.6882
            8   N1b N    26.1217  -14.6823
            9   O5a O    24.9101  -16.7852
            10  C8y C    21.2749  -13.2842
            11  C1a C    26.1217  -13.2842
            12  X   Cl   20.0633  -15.3814
            13  C1b C    27.3392  -15.3814
            14  N1a N    20.0633  -12.5794
            15  C1b C    28.5508  -14.6823
            16  N1c N    29.7683  -15.3756
            17  C1b C    30.9801  -14.6823
            18  C1b C    29.7683  -16.7795
            19  C1a C    32.1860  -15.3756
            20  C1a C    30.9801  -17.4843
BOND        20
            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     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2


entry: C07870
name: --- - Bismuth subsalicylate
formula: C7H5BiO4
kcf:
ATOM        12
            1   C8y C    -0.4207   -0.0310
            2   C8y C     0.3069   -0.4448
            3   C8y C    -0.4241    0.7931
            4   C8x C    -1.1310   -0.4448
            5   O2x O     1.0138   -0.0345
            6   C8x C     0.3069   -1.2759
            7   O7x O     0.2966    1.2069
            8   O7x O    -1.1379    1.2034
            9   C8x C    -1.1310   -1.2759
            10  Z   Bi    1.0138    0.7931
            11  C8x C    -0.4207   -1.6965
            12  O1a O     1.7276    1.2069
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12    7  10 1
            13    9  11 2


entry: C07871
name: --- - Difenoxin
formula: C28H28N2O2
kcf:
ATOM        32
            1   C1d C    35.7762  -22.3372
            2   C8y C    34.6173  -23.0126
            3   C8y C    36.9352  -23.0185
            4   C1b C    35.7822  -20.9975
            5   C3b C    34.2795  -21.5158
            6   C8x C    34.6173  -24.3522
            7   C8x C    33.4584  -22.3372
            8   C8x C    36.9294  -24.3522
            9   C8x C    38.1000  -22.3372
            10  C1b C    36.9411  -20.3279
            11  N3a N    32.7538  -20.6947
            12  C8x C    33.4584  -25.0219
            13  C8x C    32.2995  -23.0126
            14  C8x C    38.0941  -25.0219
            15  C8x C    39.2530  -23.0185
            16  N1y N    36.9411  -18.9884
            17  C8x C    32.2995  -24.3522
            18  C8x C    39.2530  -24.3579
            19  C1x C    38.1058  -18.3302
            20  C1x C    35.7822  -18.3302
            21  C1x C    38.1058  -16.9850
            22  C1x C    35.7822  -16.9850
            23  C1z C    36.9411  -16.3094
            24  C6a C    38.1535  -15.6094
            25  C8y C    35.7287  -15.6094
            26  C8x C    35.7286  -14.2103
            27  C8x C    34.5162  -13.5103
            28  C8x C    33.3038  -14.2103
            29  C8x C    33.3038  -15.6094
            30  C8x C    34.5162  -16.3094
            31  O6a O    39.3636  -16.3080
            32  O6a O    38.1535  -14.2100
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   24  31 1
            35   24  32 2


entry: C07872
name: --- - Diphenoxylate
formula: C30H32N2O2
kcf:
ATOM        34
            1   C8x C    25.9501  -19.4170
            2   C8x C    25.9501  -20.7876
            3   C8x C    27.1369  -21.4728
            4   C8x C    28.3239  -20.7876
            5   C8y C    28.3239  -19.4170
            6   C8x C    27.1369  -18.7318
            7   C8x C    30.6976  -20.7876
            8   C8y C    30.6976  -19.4170
            9   C1d C    29.5108  -18.7318
            10  C8x C    31.8846  -21.4728
            11  C8x C    33.0714  -20.7876
            12  C8x C    33.0714  -19.4170
            13  C8x C    31.8846  -18.7318
            14  C1b C    29.5108  -17.3613
            15  C1b C    30.6976  -16.6760
            16  C3b C    28.3239  -18.0465
            17  N3a N    27.1369  -17.3613
            18  N1y N    30.6976  -15.3055
            19  C1x C    31.8700  -14.6286
            20  C1x C    31.8699  -13.2581
            21  C1z C    30.6829  -12.5729
            22  C1x C    29.5106  -13.2498
            23  C1x C    29.5107  -14.6203
            24  C7a C    30.6828  -11.1940
            25  O7a O    29.4925  -10.5069
            26  O7a O    31.8663  -10.5106
            27  C8y C    28.4681  -11.3394
            28  C8x C    28.4681   -9.9689
            29  C8x C    27.2812   -9.2837
            30  C8x C    26.0944   -9.9689
            31  C8x C    26.0944  -11.3394
            32  C8x C    27.2812  -12.0247
            33  C1b C    33.0350  -11.1855
            34  C1a C    34.1981  -10.5139
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   15  14 1
            17    9  16 1
            18   16  17 3
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 2
            28   24  26 1
            29   21  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   26  33 1
            37   33  34 1


entry: C07874
name: --- - 1,4-Bis(2-ethylhexyl) sulfosuccinate - Docusate hydrogen
formula: C20H38O7S
kcf:
ATOM        28
            1   C1c C    30.6882  -15.4993
            2   C7a C    31.8936  -16.1921
            3   C1b C    29.4829  -16.1921
            4   S4a S    30.6882  -14.1075
            5   O7a O    33.0930  -15.4993
            6   O7a O    31.8936  -17.5837
            7   C7a C    28.2776  -15.4993
            8   O1d O    30.6883  -12.5528
            9   O3c O    29.2791  -14.1659
            10  O3c O    32.1614  -14.1602
            11  C1b C    34.2926  -16.1921
            12  O7a O    27.0722  -16.1921
            13  O7a O    28.2776  -14.1075
            14  C1c C    35.4979  -15.4993
            15  C1b C    25.8728  -15.4993
            16  C1b C    36.7033  -16.1921
            17  C1b C    35.4979  -14.1075
            18  C1c C    24.6675  -16.1921
            19  C1b C    37.9086  -15.4993
            20  C1a C    36.7033  -13.4088
            21  C1b C    23.4621  -15.4993
            22  C1b C    24.6675  -17.5837
            23  C1b C    39.1139  -16.1921
            24  C1b C    22.2626  -16.1921
            25  C1a C    23.4621  -18.2767
            26  C1a C    40.3191  -15.4993
            27  C1b C    21.0515  -15.4993
            28  C1a C    19.8461  -16.1921
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1


entry: C07875
name: --- - Butamben
formula: C11H15NO2
kcf:
ATOM        14
            1   C8y C    20.3704  -11.5675
            2   C7a C    19.1566  -12.2561
            3   C8x C    20.3704  -10.1614
            4   C8x C    21.5899  -12.2618
            5   O7a O    17.9547  -11.5618
            6   O7a O    19.1566  -13.6565
            7   C8x C    21.5899   -9.4612
            8   C8x C    22.8035  -11.5675
            9   C1b C    16.7409  -12.2561
            10  C8y C    22.8035  -10.1614
            11  C1b C    15.5273  -11.5618
            12  N1a N    24.0113   -9.4495
            13  C1b C    14.3137  -12.2561
            14  C1a C    13.0999  -11.5618
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 1


entry: C07876
name: --- - Magnesium hydroxide - Magnesia, [Milk of]
formula: MgH2O2
kcf:
ATOM        3
            1   Z   Mg   25.4973  -19.0400
            2   O1a O    24.0714  -19.0400
            3   O1a O    27.2914  -19.0400
BOND        2
            1     1   2 1
            2     1   3 1


entry: C07877
name: --- - Chloroprocaine
formula: C13H19ClN2O2
kcf:
ATOM        18
            1   C8y C    24.7249  -15.5982
            2   C8y C    24.7249  -14.1907
            3   C7a C    25.9339  -16.2990
            4   C8x C    23.5160  -16.2990
            5   C8x C    23.5160  -13.4899
            6   X   Cl   25.9339  -13.4899
            7   O7a O    27.1486  -15.6041
            8   O7a O    25.9280  -17.7007
            9   C8x C    22.3013  -15.5982
            10  C8y C    22.3013  -14.1907
            11  C1b C    28.3635  -16.3050
            12  N1a N    21.0806  -13.4956
            13  C1b C    29.5782  -15.6099
            14  N1c N    30.7929  -16.3107
            15  C1b C    31.9961  -15.6216
            16  C1b C    30.7929  -17.7067
            17  C1a C    33.2108  -16.3167
            18  C1a C    31.9961  -18.4190
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    9  10 2


entry: C07879
name: --- - Dibucaine
formula: C20H29N3O2
kcf:
ATOM        25
            1   C8x C    22.7901  -15.3180
            2   C8x C    22.7901  -16.7282
            3   C8x C    24.0113  -17.4333
            4   C8y C    25.2326  -16.7282
            5   C8y C    25.2326  -15.3180
            6   C8x C    24.0113  -14.6130
            7   N5x N    26.4538  -17.4333
            8   C8y C    27.6750  -16.7282
            9   C8x C    27.6750  -15.3180
            10  C8y C    26.4538  -14.6130
            11  O2a O    28.8813  -17.4247
            12  C5a C    26.4538  -13.2028
            13  N1b N    27.6772  -12.4965
            14  C1b C    28.8823  -13.1925
            15  C1b C    30.0778  -12.5023
            16  N1c N    31.2779  -13.1955
            17  O5a O    25.2347  -12.4989
            18  C1b C    32.4759  -12.5039
            19  C1b C    31.2779  -14.6127
            20  C1a C    32.4790  -15.3064
            21  C1a C    33.6748  -13.1962
            22  C1b C    30.0783  -16.7337
            23  C1b C    31.2777  -17.4263
            24  C1b C    32.4759  -16.7345
            25  C1a C    33.6747  -17.4267
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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  17 2
            19   16  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1


entry: C07880
name: --- - Ursodiol - Ursodeoxycholic acid
formula: C24H40O4
kcf:
ATOM        28
            1   C1x C    19.5368  -20.4392
            2   C1y C    19.5368  -21.8128
            3   C1x C    20.7264  -22.4996
            4   C1y C    21.9161  -21.8128
            5   C1z C    21.9161  -20.4392
            6   C1x C    20.7264  -19.7523
            7   C1x C    23.1056  -22.4996
            8   C1y C    24.2952  -21.8128
            9   C1y C    24.2952  -20.4392
            10  C1y C    23.1056  -19.7523
            11  C1y C    25.4848  -19.7523
            12  C1z C    25.4848  -18.3787
            13  C1x C    24.2952  -17.6919
            14  C1x C    23.1056  -18.3787
            15  C1x C    27.8640  -19.7523
            16  C1x C    27.8640  -18.3787
            17  C1y C    26.6744  -17.6919
            18  C1a C    21.9161  -19.0655
            19  O1a O    25.4702  -22.4913
            20  C1a C    25.4848  -17.0051
            21  C1c C    26.6744  -16.3183
            22  O1a O    18.3473  -22.4996
            23  C1a C    25.4888  -15.6337
            24  C1b C    27.8680  -15.6292
            25  C1b C    29.0429  -16.3077
            26  C6a C    30.2069  -15.6357
            27  O6a O    31.3763  -16.3110
            28  O6a O    30.2071  -14.2580
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 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    5  18 1 #Up
            22    8  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25    2  22 1 #Down
            26   21  23 1 #Down
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2


entry: C07881
name: --- - Dyclonine
formula: C18H27NO2
kcf:
ATOM        21
            1   C8y C    30.7419  -15.4354
            2   C8x C    30.7419  -16.8404
            3   C8x C    29.5293  -14.7300
            4   C5a C    31.9487  -14.7300
            5   C8x C    29.5293  -17.5342
            6   C8x C    28.3108  -15.4354
            7   C1b C    33.1496  -15.4295
            8   O5a O    31.9370  -13.3308
            9   C8y C    28.3108  -16.8404
            10  C1b C    34.3624  -14.7241
            11  O2a O    27.0980  -17.5342
            12  N1y N    35.5750  -15.4237
            13  C1b C    25.8912  -16.8404
            14  C1x C    35.5692  -16.8230
            15  C1x C    36.7935  -14.7241
            16  C1b C    24.6786  -17.5342
            17  C1x C    36.7818  -17.5283
            18  C1x C    38.0062  -15.4354
            19  C1b C    23.4717  -16.8404
            20  C1x C    38.0003  -16.8346
            21  C1a C    22.2591  -17.5342
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    6   9 2
            22   18  20 1


entry: C07884
name: --- - Dextroamphetamine
formula: C9H13N
kcf:
ATOM        10
            1   C8y C    27.6500  -14.2800
            2   C8x C    26.3900  -13.5800
            3   C8x C    27.6500  -15.6800
            4   C1b C    28.8400  -13.5800
            5   C8x C    25.2000  -14.2800
            6   C8x C    26.3900  -16.3800
            7   C1c C    30.0300  -14.2800
            8   C8x C    25.2000  -15.6800
            9   C1a C    31.2200  -13.5800
            10  N1a N    30.0300  -15.6800
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 1 #Down
            10    6   8 1


entry: C07886
name: --- - Brimonidine
formula: C11H10BrN5
kcf:
ATOM        17
            1   C8y C    -1.2069    0.2138
            2   C8y C    -1.2103   -0.6103
            3   C8y C    -0.4897    0.6241
            4   N5x N    -1.9172    0.6276
            5   C8x C    -0.4966   -1.0276
            6   N5x N    -1.9172   -1.0241
            7   C8y C     0.2241    0.2069
            8   X   Br   -0.4862    1.4483
            9   C8x C    -2.6345    0.2138
            10  C8x C     0.2207   -0.6172
            11  C8x C    -2.6345   -0.6103
            12  N1b N     0.9379    0.6172
            13  C2y C     1.6517    0.2034
            14  N1x N     2.3207    0.6897
            15  N2x N     1.9103   -0.5828
            16  C1x C     2.9897    0.2034
            17  C1x C     2.7345   -0.5828
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7  10 1
            18    9  11 1
            19   16  17 1


entry: C07887
name: --- - L-(-)-1-Butyl-2',6'-pipecoloxylidide - Levobupivacaine
formula: C18H28N2O
kcf:
ATOM        21
            1   C1y C    27.4898  -18.9000
            2   N1y N    27.5424  -20.2983
            3   C5a C    26.3480  -18.1892
            4   C1x C    28.7717  -18.2009
            5   C1x C    28.7541  -21.0031
            6   C1b C    26.3247  -20.9857
            7   N1b N    25.1361  -18.8826
            8   O5a O    26.2897  -16.7852
            9   C1x C    29.9775  -18.9117
            10  C1x C    29.9717  -20.3157
            11  C1b C    25.1245  -20.2866
            12  C8y C    23.9244  -18.1718
            13  C1b C    23.9127  -20.9798
            14  C8y C    22.7067  -18.8650
            15  C8y C    23.9360  -16.7676
            16  C1a C    23.9127  -22.3723
            17  C8x C    21.5008  -18.1542
            18  C1a C    22.7067  -20.2574
            19  C8x C    22.7241  -16.0628
            20  C1a C    24.9205  -15.7598
            21  C8x C    21.5008  -16.7560
BOND        22
            1     1   2 1
            2     1   3 1 #Down
            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    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   17  21 1
            21    9  10 1
            22   19  21 2


entry: C07888
name: --- - Cyclophosphamide anhydrous
formula: C7H15Cl2N2O2P
kcf:
ATOM        14
            1   P1a P    24.6342  -14.9218
            2   N1c N    24.6401  -13.4573
            3   N1x N    25.7662  -15.5810
            4   O2x O    23.4964  -15.5810
            5   O3b O    23.3680  -14.1866
            6   C1b C    23.3331  -12.7805
            7   C1b C    25.8712  -12.6638
            8   C1x C    25.7662  -16.8939
            9   C1x C    23.4964  -16.8939
            10  C1b C    22.1020  -13.5682
            11  C1b C    27.1781  -13.3406
            12  C1x C    24.6342  -17.5416
            13  X   Cl   20.7950  -12.9030
            14  X   Cl   28.4150  -12.5470
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14    9  12 1


entry: C07889
name: --- - Mephentermine
formula: C11H17N
kcf:
ATOM        12
            1   C8y C    26.9152  -18.7483
            2   C1b C    25.7132  -18.0599
            3   C8x C    26.9152  -20.1370
            4   C8x C    28.1171  -18.0599
            5   C1d C    24.5114  -18.7483
            6   C8x C    28.1171  -20.8372
            7   C8x C    29.3191  -18.7483
            8   N1b N    23.3094  -18.0599
            9   C1a C    24.5114  -20.1370
            10  C1a C    24.5347  -17.2079
            11  C8x C    29.3191  -20.1370
            12  C1a C    22.1075  -18.7483
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    7  11 1


entry: C07890
name: --- - Midodrine
formula: C12H18N2O4
kcf:
ATOM        18
            1   C8y C    23.8421  -17.3307
            2   C8y C    25.0540  -18.0358
            3   C8x C    22.6243  -18.0358
            4   C1c C    23.8479  -15.9322
            5   C8x C    25.0540  -19.4400
            6   O2a O    26.2661  -17.3366
            7   C8y C    22.6243  -19.4400
            8   C1b C    25.0600  -15.2389
            9   O1a O    22.6301  -15.2330
            10  C8x C    23.8421  -20.1333
            11  C1a C    27.4839  -18.0416
            12  O2a O    21.4124  -20.1333
            13  N1b N    26.2719  -15.9322
            14  C1a C    20.2062  -19.4400
            15  C5a C    27.4897  -15.2389
            16  C1b C    28.7018  -15.9381
            17  O5a O    27.4897  -13.8404
            18  N1a N    29.9137  -15.2446
BOND        18
            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     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18    7  10 1


entry: C07892
name: --- - Pramoxine - Pramocaine
formula: C17H27NO3
kcf:
ATOM        21
            1   C8y C    23.0762  -18.6665
            2   C8x C    23.0762  -20.0674
            3   C8x C    21.8619  -17.9662
            4   O2a O    24.2843  -17.9662
            5   C8x C    21.8619  -20.7739
            6   C8x C    20.6536  -18.6665
            7   C1b C    25.4986  -18.6550
            8   C8y C    20.6536  -20.0674
            9   C1b C    26.7127  -17.9602
            10  O2a O    19.4395  -20.7739
            11  C1b C    27.9210  -18.6490
            12  C1b C    18.2252  -20.0734
            13  N1y N    29.1353  -17.9485
            14  C1b C    17.0111  -20.7796
            15  C1x C    30.3436  -18.6490
            16  C1x C    29.1410  -16.5476
            17  C1b C    15.7970  -20.0791
            18  C1x C    31.5577  -17.9545
            19  C1x C    30.3436  -15.8471
            20  C1a C    14.5828  -20.7855
            21  O2x O    31.5577  -16.5535
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   8 2
            22   19  21 1


entry: C07895
name: --- - Propoxycaine
formula: C16H26N2O3
kcf:
ATOM        21
            1   C8y C    22.9751  -18.0951
            2   C8y C    22.9751  -16.6939
            3   C7a C    24.1838  -18.7841
            4   C8x C    21.7607  -18.7958
            5   C8x C    21.7607  -15.9872
            6   O2a O    24.1838  -15.9932
            7   O7a O    25.3984  -18.0893
            8   O7a O    24.1780  -20.1914
            9   C8x C    20.5520  -18.0951
            10  C8y C    20.5520  -16.6939
            11  C1b C    25.3984  -16.6996
            12  C1b C    26.6129  -18.7783
            13  N1a N    19.3316  -15.9932
            14  C1b C    26.6129  -15.9989
            15  C1b C    27.8275  -18.0836
            16  C1a C    27.8275  -16.7056
            17  N1c N    29.0362  -18.7724
            18  C1b C    30.2449  -18.0719
            19  C1b C    29.0362  -20.1680
            20  C1a C    31.4593  -18.7667
            21  C1a C    30.2449  -20.8745
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21    9  10 2


entry: C07898
name: --- - Naphazoline hydrochloride
formula: C14H14N2. HCl
comment: Componen of Naphcon-A
kcf:
ATOM        17
            1   X   Cl   29.5954  -17.6783
            2   C8y C    23.0191  -18.1915
            3   C8y C    24.2363  -17.4927
            4   C8y C    23.0133  -19.5950
            5   C8x C    21.8137  -17.4927
            6   C1b C    24.2422  -16.0950
            7   C8x C    25.4477  -18.2032
            8   C8x C    24.2246  -20.2938
            9   C8x C    21.8137  -20.2938
            10  C8x C    20.5966  -18.1915
            11  C2y C    25.4593  -15.4020
            12  C8x C    25.5118  -19.6066
            13  C8x C    20.5966  -19.5950
            14  N1x N    26.7405  -15.9784
            15  N2x N    25.6166  -14.0160
            16  C1x C    27.6839  -14.9477
            17  C1x C    26.9851  -13.7306
BOND        18
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    9  13 2
            12   11  14 1
            13   11  15 2
            14   14  16 1
            15   15  17 1
            16    8  12 2
            17   10  13 1
            18   16  17 1


