# compounds

entry: C07261
name: --- - Simethicone
formula: C8H24O2Si3
kcf:
ATOM        13
            1   O2a O    -0.8241    0.0000
            2   Z   Si    0.0034    0.0000
            3   Z   Si   -1.6483    0.0000
            4   O2a O     0.8276    0.0000
            5   C1a C    -0.0034    0.8241
            6   C1a C    -0.0034   -0.8241
            7   C1a C    -2.4724    0.0034
            8   C1a C    -1.6517    0.8241
            9   C1a C    -1.6517   -0.8241
            10  Z   Si    1.6517    0.0000
            11  C1a C     1.6483    0.8241
            12  C1a C     2.4759    0.0000
            13  C1a C     1.6483   -0.8241
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1


entry: C07263
name: --- - Nevirapine
formula: C15H14N4O
kcf:
ATOM        20
            1   N1y N    24.5296  -17.7794
            2   C8y C    25.7418  -17.7737
            3   C8y C    23.7253  -16.7479
            4   C1y C    24.5239  -19.3995
            5   C8y C    26.6218  -16.8294
            6   N5x N    26.1265  -19.0091
            7   C8y C    23.7253  -15.4075
            8   N5x N    22.5715  -17.4240
            9   C1x C    23.7079  -20.8042
            10  C1x C    25.3340  -20.8042
            11  N1x N    26.6218  -15.4075
            12  C8y C    27.8808  -17.1150
            13  C8x C    27.3854  -19.3005
            14  C5x C    25.1357  -14.5215
            15  C8x C    22.5715  -14.7372
            16  C8x C    21.4001  -16.7479
            17  C8x C    28.2655  -18.3505
            18  C1a C    28.7899  -16.1302
            19  O5x O    25.1416  -13.3035
            20  C8x C    21.4001  -15.4075
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            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   12  17 2
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20    9  10 1
            21   11  14 1
            22   13  17 1
            23   16  20 2


entry: C07264
name: --- - Nicardipine
formula: C26H29N3O6
kcf:
ATOM        35
            1   C1y C    21.5145  -15.4877
            2   C8y C    21.5145  -16.8697
            3   C2y C    22.7040  -14.7996
            4   C2y C    20.3192  -14.7996
            5   C8x C    22.7157  -17.5578
            6   C8x C    20.3308  -17.5578
            7   C2y C    22.7040  -13.4177
            8   C7a C    23.9053  -15.4877
            9   C2y C    20.3192  -13.4177
            10  C7a C    19.1238  -15.4936
            11  C8y C    22.7216  -18.9340
            12  C8x C    20.3308  -18.9397
            13  N1x N    21.5145  -12.7297
            14  C1a C    23.9053  -12.7297
            15  O7a O    25.1007  -14.7996
            16  O7a O    23.9053  -16.8697
            17  C1a C    19.1238  -12.7297
            18  O7a O    17.9225  -14.7996
            19  O7a O    19.1238  -16.8697
            20  C8x C    21.5262  -19.6278
            21  N2b N    23.9227  -19.6278 #+
            22  C1b C    26.2960  -15.4877
            23  C1a C    16.7271  -15.4936
            24  O3a O    25.4213  -18.6656
            25  O0  O    23.9518  -21.3188 #-
            26  C1b C    27.4972  -14.7939
            27  N1c N    28.6866  -15.4877
            28  C1b C    29.8820  -14.7939
            29  C1a C    28.6925  -16.8697
            30  C8y C    31.0774  -15.4819
            31  C8x C    31.0774  -16.8638
            32  C8x C    32.2786  -14.7939
            33  C8x C    32.2786  -17.5519
            34  C8x C    33.4740  -15.4819
            35  C8x C    33.4740  -16.8638
BOND        37
            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    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35    9  13 1
            36   12  20 2
            37   34  35 1


entry: C07266
name: --- - Nifedipine
formula: C17H18N2O6
kcf:
ATOM        25
            1   C1y C    25.0718  -15.8137
            2   C8y C    25.0602  -18.1895
            3   C2y C    23.9336  -15.1657
            4   C2y C    26.2101  -15.1657
            5   C8y C    23.9161  -18.8492
            6   C8x C    26.1927  -18.8492
            7   C2y C    23.9336  -13.8522
            8   C7a C    22.8010  -15.8137
            9   C2y C    26.2101  -13.8522
            10  C7a C    27.3427  -15.8137
            11  C8x C    23.9161  -20.1509
            12  N2b N    22.7953  -18.1895 #+
            13  C8x C    26.1927  -20.1509
            14  N1x N    25.0718  -13.1984
            15  C1a C    22.8010  -13.1984
            16  O7a O    21.6687  -15.1657
            17  O7a O    22.8070  -17.0279
            18  C1a C    27.3427  -13.1984
            19  O7a O    28.4693  -15.1657
            20  O7a O    27.3427  -17.1271
            21  C8x C    25.0602  -20.8163
            22  O3a O    24.2896  -17.2029
            23  O0  O    20.9448  -19.4212 #-
            24  C1a C    20.5362  -15.8137
            25  C1a C    29.6018  -15.8137
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 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    9  14 1
            26   13  21 2


entry: C07267
name: --- - Nimodipine
formula: C21H26N2O7
kcf:
ATOM        30
            1   C1y C    26.2694  -15.6084
            2   C8y C    26.2694  -17.0125
            3   C2y C    25.0525  -14.9064
            4   C2y C    27.4745  -14.9064
            5   C8x C    25.0525  -17.7086
            6   C8x C    27.4804  -17.7086
            7   C2y C    25.0525  -13.5141
            8   C7a C    23.8415  -15.6084
            9   C2y C    27.4745  -13.5141
            10  C7a C    28.6913  -15.6084
            11  C8y C    25.0525  -19.1127
            12  C8x C    27.4804  -19.1127
            13  N1x N    26.2694  -12.8120
            14  C1a C    23.8415  -12.8120
            15  O7a O    22.6305  -14.9064
            16  O7a O    23.8415  -17.0125
            17  C1a C    28.6913  -12.8120
            18  O7a O    29.9022  -14.9064
            19  O7a O    28.6913  -17.0066
            20  C8x C    26.2694  -19.8087
            21  N2b N    23.8475  -19.8147 #+
            22  C1b C    21.4195  -15.6084
            23  C1c C    31.1132  -15.6084
            24  O3a O    22.6305  -19.1127
            25  O0  O    23.8475  -21.2070 #-
            26  C1b C    20.2028  -14.9122
            27  C1a C    32.3242  -14.9064
            28  C1a C    31.0492  -17.0066
            29  O2a O    18.9918  -15.6142
            30  C1a C    17.7750  -14.9122
BOND        31
            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    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   26  29 1
            29   29  30 1
            30    9  13 1
            31   12  20 2


entry: C07269
name: --- - Nitroprusside
formula: C5FeN6O
kcf:
ATOM        13
            1   Z   Fe    0.0000    0.0379
            2   C3b C     0.6897    0.4655
            3   C3b C    -0.7276    0.5069
            4   C3b C     0.7241   -0.4345
            5   C3b C     0.0034    0.7586
            6   C3b C    -0.6897   -0.4000
            7   N2b N     0.0000   -0.8000
            8   N3a N     1.3793    0.8966
            9   N3a N    -1.4517    0.9793
            10  N3a N     1.4483   -0.9069
            11  N3a N     0.0069    1.4724
            12  N3a N    -1.3828   -0.8345
            13  O3a O     0.0034   -1.7448
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: C07270
name: --- - Nizatidine
formula: C12H21N5O2S2
kcf:
ATOM        21
            1   C8y C    20.5374  -16.3329
            2   N5x N    20.9692  -17.6694
            3   S2x S    21.6753  -15.5101
            4   C1b C    19.3994  -15.6152
            5   C8y C    22.3756  -17.6694
            6   C8x C    22.8075  -16.3329
            7   N1c N    18.1505  -16.2630
            8   C1b C    23.5078  -18.4514
            9   C1a C    16.9658  -15.5101
            10  C1a C    18.1622  -17.6635
            11  S2a S    24.7273  -17.7452
            12  C1b C    25.9412  -18.4514
            13  C1b C    27.1492  -17.7452
            14  N1b N    28.3689  -18.4514
            15  C2c C    29.5826  -17.7452
            16  C2b C    30.8023  -18.4514
            17  N1b N    29.5826  -16.3446
            18  N2b N    32.0161  -17.7452 #+
            19  C1a C    28.3689  -15.6443
            20  O3a O    33.2300  -18.4514
            21  O0  O    32.0161  -16.3446 #-
BOND        21
            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     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21    5   6 2


entry: C07271
name: --- - Limonene-1,2-epoxide - Limonene oxide - (4R)-Limonene-1,2-epoxide
formula: C10H16O
kcf:
ATOM        11
            1   C1z C    12.0962   -9.3013
            2   C1y C    12.8108   -9.7116
            3   O2x O    12.8039   -8.8833
            4   C1x C    11.3748   -9.7116
            5   C1a C    12.0962   -8.4695
            6   C1x C    12.8108  -10.5433
            7   C1x C    11.3748  -10.5433
            8   C1y C    12.0962  -10.9579
            9   C2c C    12.0962  -11.7862
            10  C2a C    11.3782  -12.2000
            11  C1a C    12.8142  -12.2000
BOND        12
            1     1   2 1
            2     1   3 1 #Either
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 2
            10    9  11 1
            11    2   3 1 #Either
            12    7   8 1


entry: C07272
name: --- - Maleimide - 2,5-Pyrroledione
formula: C4H3NO2
kcf:
ATOM        7
            1   C5x C     0.6690   -0.0828
            2   N1x N     0.0000   -0.5655
            3   C2x C     0.4138    0.7034
            4   O5x O     1.4552   -0.3379
            5   C5x C    -0.6690   -0.0828
            6   C2x C    -0.4138    0.7034
            7   O5x O    -1.4552   -0.3379
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   6 1


entry: C07273
name: --- - Succinimide - 2,5-Pyrrolidinedione - Butanimide - 2,5-Diketopyrrolidine
formula: C4H5NO2
kcf:
ATOM        7
            1   C5x C     0.6690   -0.0828
            2   N1x N     0.0000   -0.5655
            3   C1x C     0.4138    0.7034
            4   O5x O     1.4552   -0.3379
            5   C5x C    -0.6690   -0.0828
            6   C1x C    -0.4138    0.7034
            7   O5x O    -1.4552   -0.3379
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   6 1


entry: C07274
name: --- - Nortriptyline
formula: C19H21N
kcf:
ATOM        20
            1   C2y C    25.6198  -17.6048
            2   C8y C    24.8795  -16.6081
            3   C8y C    26.8381  -17.5931
            4   C2b C    25.6198  -19.0388
            5   C8y C    24.8795  -15.2732
            6   C8x C    23.7253  -17.3076
            7   C8y C    27.7999  -16.6138
            8   C8x C    27.1995  -18.9164
            9   C1b C    24.3781  -19.7557
            10  C1x C    26.3659  -14.3346
            11  C8x C    23.7020  -14.6146
            12  C8x C    22.5479  -16.6488
            13  C1x C    27.7649  -15.2382
            14  C8x C    29.1290  -16.9636
            15  C8x C    28.5285  -19.2661
            16  C1b C    23.1424  -19.0447
            17  C8x C    22.5362  -15.2907
            18  C8x C    29.4961  -18.2869
            19  N1b N    21.9008  -19.7557
            20  C1a C    20.6651  -19.0447
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   10  13 1
            21   12  17 1
            22   15  18 1


entry: C07275
name: --- - Glutarimide - Piperidine-2,6-dione - 2,6-Diketopiperidine
formula: C5H7NO2
kcf:
ATOM        8
            1   N1x N     0.0000   -0.6172
            2   C5x C    -0.7138   -0.2069
            3   C5x C     0.7138   -0.2069
            4   C1x C    -0.7138    0.6172
            5   O5x O    -1.4276   -0.6207
            6   C1x C     0.7138    0.6172
            7   O5x O     1.4276   -0.6172
            8   C1x C     0.0000    1.0310
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1


entry: C07276
name: --- - Limonene-1,2-diol - (1S,2S,4R)-Limonene-1,2-diol
formula: C10H18O2
kcf:
ATOM        12
            1   C1z C     9.9411   -8.6972
            2   C1y C    10.6514   -9.1110
            3   C1x C     9.2197   -9.1110
            4   C1a C     9.3503   -8.1160
            5   O1a O    10.5168   -8.1111
            6   C1x C    10.6514   -9.9392
            7   C1x C     9.2197   -9.9392
            8   C1y C     9.9411  -10.3572
            9   C2c C     9.9411  -11.1856
            10  C2a C     9.2232  -11.5994
            11  C1a C    10.6549  -11.5994
            12  O1a O    11.3709   -8.6999
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 2
            10    9  11 1
            11    7   8 1
            12    2  12 1 #Up


entry: C07277
name: --- - dTDP-D-fucose
formula: C16H26N2O15P2
kcf:
ATOM        35
            1   C1y C     3.5069   -0.0655
            2   N4y N     3.7241    0.9483
            3   O2x O     2.8345    0.4207
            4   C1x C     3.2483   -0.8517
            5   C8y C     3.0069    1.3621
            6   C8x C     4.4345    1.3621
            7   C1y C     2.1655   -0.0655
            8   C1y C     2.4241   -0.8517
            9   N4x N     3.0069    2.1862
            10  O5x O     2.2931    0.9483
            11  C8y C     4.4345    2.1862
            12  C1b C     1.3828    0.1862
            13  O1a O     1.9379   -1.5207
            14  C8y C     3.7241    2.6000
            15  C1a C     5.1483    2.5966
            16  O2b O     0.6621   -0.2172
            17  O5x O     3.7241    3.4241
            18  P1b P    -0.1655   -0.2172
            19  O2c O    -0.9897   -0.2172
            20  O1c O    -0.1690    0.6069
            21  O3b O    -0.1690   -1.0414
            22  P1b P    -1.8138   -0.2172
            23  O2b O    -2.6379   -0.2172
            24  O1c O    -1.8172    0.6069
            25  O3b O    -1.8172   -1.0414
            26  C1y C    -3.3517   -0.6310
            27  C1y C    -3.3517   -1.4552
            28  O2x O    -4.0655   -0.2172
            29  C1y C    -4.0655   -1.8690
            30  O1a O    -2.6379   -1.8690
            31  C1y C    -4.7793   -0.6310
            32  C1y C    -4.7793   -1.4552
            33  O1a O    -4.0621   -2.6931
            34  C1a C    -5.4931   -0.2172
            35  O1a O    -5.4931   -1.8690
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C07278
name: --- - beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine
formula: C14H25NO11
kcf:
ATOM        26
            1   C1y C     0.5517    0.3793
            2   C1y C     1.2690    0.7966
            3   O2a O     0.5517   -0.4483
            4   C1y C    -0.1655    0.7966
            5   C1y C     1.2690    1.6241
            6   N1b N     1.9862    0.3793
            7   C1y C    -0.1655   -0.8586
            8   C1y C    -0.1655    1.6241
            9   O1a O    -0.8828    0.3793
            10  O2x O     0.5517    2.0414
            11  O1a O     1.9862    2.0414
            12  C5a C     2.7000    0.7931
            13  O2x O    -0.8828   -0.4448
            14  C1y C    -0.1655   -1.6862
            15  C1b C    -0.8828    2.0414
            16  C1a C     3.4172    0.3793
            17  O5a O     2.7034    1.6172
            18  C1y C    -1.5966   -0.8586
            19  C1y C    -0.8828   -2.1034
            20  O1a O     0.5517   -2.1034
            21  O1a O    -1.6035    1.6276
            22  C1y C    -1.5966   -1.6862
            23  C1b C    -2.3172   -0.4448
            24  O1a O    -0.8793   -2.9310
            25  O1a O    -2.3172   -2.1034
            26  O1a O    -3.0345   -0.8552
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    8  10 1
            27   19  22 1


entry: C07279
name: --- - 2-Aminoethylarsonate
formula: C2H8AsNO3
kcf:
ATOM        7
            1   C1b C     0.2862   -0.0621
            2   Z   As   -0.5448   -0.0621
            3   C1b C     1.0000    0.3552
            4   O1a O    -1.3724   -0.0621
            5   O1a O    -0.5448    0.7759
            6   O0  O    -0.5448   -0.8897
            7   N1a N     1.7207   -0.0621
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C07280
name: --- - Rhodanine - 2-Thioxo-4-thiazolidinone
formula: C3H3NOS2
kcf:
ATOM        7
            1   C5x C    -0.6690    0.0828
            2   N1x N     0.0000    0.5690
            3   C1x C    -0.4138   -0.7034
            4   O5x O    -1.4552    0.3345
            5   C2y C     0.6690    0.0828
            6   S2x S     0.4138   -0.7034
            7   S0  S     1.4552    0.3345
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   6 1


entry: C07281
name: --- - "[eIF5A-precursor]-lysine" - "[enzyme]-lysine"
formula: C7H13N3O2R2
kcf:
ATOM        14
            1   C1c C    13.4383  -11.2880
            2   C5a C    12.7245  -11.7018
            3   N1b N    13.4383  -10.4639
            4   C1b C    14.1520  -11.7018
            5   N1b N    12.0072  -11.2880
            6   O5a O    12.7245  -12.5260
            7   C5a C    12.7245  -10.0501
            8   C1b C    14.8658  -11.2880
            9   R   R    11.2934  -11.7018
            10  O5a O    12.0072  -10.4639
            11  R   R    12.7245   -9.2260
            12  C1b C    15.5796  -11.7018
            13  C1b C    16.2969  -11.2880
            14  N1a N    17.0107  -11.7018
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1


entry: C07282
name: --- - "[eIF5A-precursor]-deoxyhypusine" - Protein N6-(4-Aminobutyl)-L-lysine
formula: C11H22N4O2R2
kcf:
ATOM        19
            1   C1c C     7.0642   -9.1240
            2   C1b C     7.7788   -9.5385
            3   C5a C     6.3462   -9.5385
            4   N1b N     7.0642   -8.2922
            5   C1b C     8.4967   -9.1240
            6   N1b N     5.6283   -9.1240
            7   O5a O     6.3462  -10.3668
            8   C5a C     6.3428   -7.8819
            9   C1b C     9.2112   -9.5385
            10  R   R     4.9180   -9.5385
            11  O5a O     5.6249   -8.2922
            12  R   R     6.3428   -7.0501
            13  C1b C     9.9292   -9.1240
            14  N1b N    10.6471   -9.5385
            15  C1b C    11.3574   -9.1240
            16  C1b C    12.0754   -9.5385
            17  C1b C    12.7934   -9.1240
            18  C1b C    13.5079   -9.5385
            19  N1a N    14.2259   -9.1240
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 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C07283
name: --- - (1->3)-beta-D-Galactopyranans - (1->3)-beta-D-Galactans
formula: C12H22O10(C6H10O6)n
kcf:
ATOM        34
            1   C1y C     0.2655   -0.8276
            2   C1y C     0.9828   -0.4138
            3   O2a O     0.2586   -1.9172
            4   C1y C    -0.4517   -0.4138
            5   C1y C     0.9828    0.4172
            6   O1a O     1.7000   -0.8276
            7   C1y C    -0.7345   -2.5414
            8   C1y C    -0.4517    0.4172
            9   O1a O    -1.1690   -0.8310
            10  O2a O     1.6379    1.2862
            11  O2x O     0.2655    0.8276
            12  O2x O    -1.4517   -2.1241
            13  C1y C    -0.7345   -3.3724
            14  C1b C    -1.1690    0.8310
            15  C1y C     1.6552    2.4069
            16  C1y C    -2.1690   -2.5414
            17  C1y C    -1.4517   -3.7862
            18  O1a O    -0.0207   -3.7828
            19  O1a O    -1.8897    0.4172
            20  C1y C     0.9414    2.8241
            21  C1y C     2.3724    2.8241
            22  C1y C    -2.1690   -3.3724
            23  C1b C    -2.8862   -2.1241
            24  O1a O    -1.4517   -4.6172
            25  C1y C     0.9414    3.6552
            26  O1a O     0.2207    2.4069
            27  C1y C     2.3724    3.6552
            28  O1a O     3.0897    2.4138
            29  O1a O    -2.8862   -3.7862
            30  O1a O    -3.6034   -2.5414
            31  O2x O     1.6552    4.0724
            32  C1b C     0.2207    4.0724
            33  O1a O     3.0931    4.0690
            34  O1a O    -0.4966    3.6552
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Up
            26   21  27 1
            27   21  28 1 #Down
            28   22  29 1 #Up
            29   23  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Up
            33   32  34 1
            34    8  11 1
            35   17  22 1
            36   27  31 1


entry: C07285
name: --- - Arabino-galactose
formula: C11H20O10
kcf:
ATOM        21
            1   C1y C    25.7117   -6.6123
            2   O2a O    25.7117   -8.0114
            3   C1y C    24.4942   -5.9099
            4   C1y C    26.9233   -5.9099
            5   C1y C    24.5000   -8.7021
            6   C1y C    24.4942   -4.5110
            7   O1a O    23.2826   -6.6123
            8   C1y C    26.9233   -4.5110
            9   O1a O    28.1350   -6.6066
            10  C1y C    24.5000  -10.1010
            11  O2x O    23.2943   -8.0055
            12  O2x O    25.7117   -3.8086
            13  C1b C    23.2826   -3.8086
            14  O1a O    28.1350   -3.8086
            15  C1y C    23.2943  -10.8035
            16  O1a O    25.7174  -10.8035
            17  C1x C    22.0767   -8.7021
            18  O1a O    22.0709   -4.5051
            19  C1y C    22.0767  -10.1010
            20  O1a O    23.2943  -12.2024
            21  O1a O    20.8650  -10.8035
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Either
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   19  21 1 #Up
            21    8  12 1
            22   17  19 1


entry: C07286
name: --- - "[Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans"
formula: (C29H48O23)n
kcf:
ATOM        54
            1   C1y C     2.1828   -0.4379
            2   C1y C     2.9000   -0.0207
            3   O2a O     2.1966   -1.4345
            4   C1y C     1.4655   -0.0207
            5   C1y C     2.9000    0.8069
            6   O1a O     3.6172   -0.4379
            7   C1y C     1.2069   -2.0586
            8   C1y C     1.4655    0.8069
            9   O1a O     0.7483   -0.4379
            10  O2a O     3.5552    1.6793
            11  O2x O     2.1828    1.2207
            12  O2x O     0.4897   -1.6414
            13  C1y C     1.2069   -2.8862
            14  C1b C     0.7483    1.2207
            15  C1y C     3.5759    2.8000
            16  C1y C    -0.2241   -2.0586
            17  C1x C     0.4897   -3.3034
            18  O1a O     1.9241   -3.3000
            19  O2a O    -0.8069    1.2345
            20  C1y C     2.8586    3.2172
            21  C1y C     4.2897    3.2172
            22  C1y C    -0.2241   -2.8862
            23  C1b C    -0.9448   -1.6414
            24  Z   *     0.4931   -4.4276
            25  C1y C    -2.1034    0.9862
            26  C1y C     2.8586    4.0448
            27  O1a O     2.1414    2.8000
            28  C1x C     4.2897    4.0448
            29  O1a O     5.0069    2.8069
            30  O1a O    -0.9448   -3.3034
            31  O1a O    -1.6621   -2.0586
            32  C1y C    -2.1034    0.1621
            33  O2x O    -2.8172    1.4000
            34  O2x O     3.5759    4.4621
            35  C1b C     2.1414    4.4621
            36  Z   *     5.3517    4.4621
            37  C1y C    -2.8172   -0.2483
            38  O1a O    -1.3897   -0.2483
            39  C1y C    -3.5345    0.9862
            40  O1a O     1.4207    4.0483
            41  O2a O    -2.8172   -1.0759
            42  C1y C    -3.5345    0.1621
            43  C1b C    -4.2483    1.4000
            44  C1y C    -3.5310   -1.4828
            45  O1a O    -4.2483   -0.2517
            46  O1a O    -4.9621    0.9897
            47  C1y C    -3.5310   -2.3069
            48  O2x O    -4.2414   -1.0690
            49  C1y C    -4.2414   -2.7207
            50  O1a O    -2.8138   -2.7207
            51  C1x C    -4.9586   -1.4828
            52  C1y C    -4.9586   -2.3069
            53  O1a O    -4.2414   -3.5448
            54  O1a O    -5.6724   -2.7207
BOND        58
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   15  10 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1
            24   25  19 1 #Either
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1
            28   21  29 1 #Down
            29   22  30 1 #Up
            30   23  31 1
            31   25  32 1
            32   25  33 1
            33   26  34 1
            34   26  35 1 #Up
            35   28  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1
            39   35  40 1
            40   37  41 1 #Up
            41   37  42 1
            42   39  43 1 #Up
            43   44  41 1 #Either
            44   42  45 1 #Up
            45   43  46 1
            46   44  47 1
            47   44  48 1
            48   47  49 1
            49   47  50 1 #Down
            50   48  51 1
            51   49  52 1
            52   49  53 1 #Up
            53   52  54 1 #Up
            54    8  11 1
            55   17  22 1
            56   28  34 1
            57   39  42 1
            58   51  52 1


entry: C07287
name: --- - Sulcatone - 6-Methylhept-5-en-2-one - 6-Methyl-5-hepten-2-one
formula: C8H14O
kcf:
ATOM        9
            1   C2c C    -1.4345    0.0000
            2   C2b C    -0.7172    0.4172
            3   C1a C    -2.1483    0.4172
            4   C1a C    -1.4345   -0.8310
            5   C1b C     0.0000    0.0000
            6   C1b C     0.7172    0.4172
            7   C5a C     1.4345    0.0000
            8   C1a C     1.4345   -0.8310
            9   O5a O     2.1483    0.4103
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C07288
name: --- - Sulcatol - 6-Methylhept-5-en-2-ol - 6-Methyl-5-hepten-2-ol
formula: C8H16O
kcf:
ATOM        9
            1   C2c C    -1.4345    0.0000
            2   C2b C    -0.7172    0.4172
            3   C1a C    -2.1483    0.4172
            4   C1a C    -1.4345   -0.8310
            5   C1b C     0.0000    0.0000
            6   C1b C     0.7172    0.4172
            7   C1c C     1.4345    0.0000
            8   C1a C     1.4345   -0.8310
            9   O1a O     2.1483    0.4103
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1


entry: C07289
name: --- - Crepenynate - (9Z)-Octadec-9-en-12-ynoate - (Z)-9-Octadecen-12-ynoic acid - Crepenynic acid
formula: C18H30O2
kcf:
ATOM        20
            1   C1b C    17.8232  -15.1264
            2   C2b C    17.1056  -14.7159
            3   C2b C    16.2770  -14.7194
            4   C1b C    15.5637  -15.1333
            5   C1b C    14.8461  -14.7263
            6   C1b C    14.1328  -15.1367
            7   C1b C    13.4152  -14.7297
            8   C1b C    12.7018  -15.1402
            9   C1b C    11.9844  -14.7332
            10  C1b C    11.2710  -15.1436
            11  C6a C    10.5534  -14.7366
            12  O6a O     9.8401  -15.1471
            13  O6a O    10.5500  -13.9081
            14  C3b C    18.5403  -14.7151
            15  C3b C    19.2500  -14.2958
            16  C1b C    19.9625  -13.8833
            17  C1b C    20.6746  -14.2893
            18  C1b C    21.3829  -13.8726
            19  C1b C    22.0992  -14.2828
            20  C1a C    22.8076  -13.8661
BOND        19
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11  12 1
            6    11  13 2
            7     1  14 1
            8     1   2 1
            9    14  15 3
            10    2   3 2
            11   15  16 1
            12    3   4 1
            13   16  17 1
            14    4   5 1
            15   17  18 1
            16    5   6 1
            17   18  19 1
            18    6   7 1
            19   19  20 1


entry: C07290
name: --- - 7-O-Methylluteone
formula: C21H20O6
kcf:
ATOM        27
            1   C8y C    -0.1000    0.1517
            2   C8y C    -0.0897    0.9724
            3   C8y C     0.6034   -0.2690
            4   C8y C    -0.8207   -0.2552
            5   C8x C    -0.7966    1.3931
            6   O2x O     0.6276    1.3690
            7   C8y C     1.3172    0.1310
            8   O5x O     0.5897   -1.0931
            9   C8y C    -1.5276    0.1690
            10  O1a O    -0.8310   -1.0793
            11  C8y C    -1.5172    0.9931
            12  C8x C     1.3310    0.9483
            13  C8y C     2.0241   -0.2897
            14  C1b C    -2.2483   -0.2345
            15  O2a O    -2.2241    1.4172
            16  C8y C     2.7414    0.1241
            17  C8x C     2.0241   -1.1138
            18  C2b C    -2.9586    0.1897
            19  C1a C    -2.9448    1.0172
            20  C8x C     3.4517   -0.2897
            21  O1a O     2.7414    0.9483
            22  C8x C     2.7414   -1.5276
            23  C2c C    -3.6793   -0.2103
            24  C8y C     3.4517   -1.1138
            25  C1a C    -4.3862    0.2138
            26  C1a C    -3.6897   -1.0379
            27  O1a O     4.1655   -1.5276
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     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   20  24 1
            24   23  25 1
            25   23  26 1
            26   24  27 1
            27    7  12 2
            28    9  11 1
            29   22  24 2


entry: C07294
name: --- - Methylarsonate - Methylarsonic acid
formula: CH5AsO3
kcf:
ATOM        5
            1   Z   As    0.0000    0.0000
            2   C1a C    -0.0034   -0.8241
            3   O1a O     0.8345    0.0000
            4   O1a O    -0.8241    0.0000
            5   O0  O    -0.0034    0.8241
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2


entry: C07295
name: --- - Methylarsonite
formula: CH5AsO2
kcf:
ATOM        4
            1   Z   As   -0.0828    0.0448
            2   C1a C    -0.7966    0.4586
            3   O1a O     0.9621    0.5000
            4   O1a O    -0.0828   -1.0000
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C07296
name: --- - 4,8,12-Trimethyltridecanoyl-CoA
formula: C37H66N7O17P3S
kcf:
ATOM        65
            1   N4y N    -0.8103    2.3310
            2   C1y C    -0.9931    1.1552
            3   C8y C    -1.6828    2.3310
            4   C8x C    -0.8034    2.8379
            5   O2x O    -1.4069    1.4552
            6   C1y C    -1.1448    0.6793
            7   C8y C    -1.6828    2.8379
            8   N5x N    -2.1241    2.0724
            9   N5x N    -1.2448    3.0931
            10  C1y C    -1.8207    1.1621
            11  C1y C    -1.6586    0.6793
            12  O1a O    -0.8483    0.2724
            13  C8y C    -2.1241    3.0862
            14  C8x C    -2.5621    2.3310
            15  C1b C    -2.2897    1.3103
            16  O2b O    -1.9172    0.3207
            17  N5x N    -2.5621    2.8379
            18  N1a N    -2.1241    3.5897
            19  O2b O    -2.9793    0.9862
            20  P1b P    -2.4517    0.3241
            21  P1b P    -3.7828    0.9759
            22  O1c O    -2.4138    0.8000
            23  O1c O    -2.9414    0.3138
            24  O3b O    -2.4448   -0.1069
            25  O2c O    -3.7828   -0.0897
            26  O1c O    -3.7897    1.4655
            27  O3b O    -4.2828    0.9862
            28  P1b P    -3.7759   -1.1138
            29  O2b O    -3.2138   -1.1138
            30  O1c O    -3.7862   -1.7103
            31  O3b O    -4.2414   -1.1172
            32  C1b C    -2.8207   -0.8552
            33  C1d C    -2.3828   -1.1069
            34  C1c C    -1.9483   -0.8552
            35  C1a C    -2.3931   -1.5000
            36  C1a C    -2.3897   -0.5138
            37  C5a C    -1.5138   -1.1069
            38  O1a O    -1.9483   -0.3517
            39  N1b N    -1.0793   -0.8552
            40  O5a O    -1.5138   -1.6069
            41  C1b C    -0.6414   -1.1069
            42  C1b C    -0.2034   -0.8552
            43  C5a C     0.2310   -1.1069
            44  N1b N     0.6655   -0.8552
            45  O5a O     0.2310   -1.6069
            46  C1b C     1.1000   -1.1069
            47  C1b C     1.5379   -0.8552
            48  S2a S     1.9724   -1.1069
            49  C5a C     2.4069   -0.8552
            50  C1b C     2.8414   -1.1035
            51  O5a O     2.4069   -0.3483
            52  C1b C     3.3103   -0.8310
            53  C1c C     3.7793   -1.1000
            54  C1b C     4.2448   -0.8310
            55  C1a C     3.7793   -1.6448
            56  C1b C     4.7138   -1.1000
            57  C1b C     5.1828   -0.8276
            58  C1c C     5.6517   -1.0966
            59  C1b C     6.1207   -0.8241
            60  C1a C     5.6517   -1.6379
            61  C1b C     6.5862   -1.0931
            62  C1b C     7.0552   -0.8207
            63  C1c C     7.5241   -1.0897
            64  C1a C     7.9931   -0.8207
            65  C1a C     7.5241   -1.6310
BOND        67
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65    7   9 1
            66   10  11 1
            67   14  17 1


entry: C07297
name: --- - 3-Oxopristanoyl-CoA
formula: C40H70N7O18P3S
kcf:
ATOM        69
            1   N4y N    -1.1069    2.2172
            2   C1y C    -1.2759    1.1241
            3   C8y C    -1.9172    2.2172
            4   C8x C    -1.1000    2.6862
            5   C1y C    -1.4172    0.6828
            6   O2x O    -1.6621    1.4034
            7   C8y C    -1.9172    2.6862
            8   N5x N    -2.3276    1.9759
            9   N5x N    -1.5103    2.9241
            10  C1y C    -1.8931    0.6828
            11  O1a O    -1.1414    0.3069
            12  C1y C    -2.0448    1.1310
            13  C8y C    -2.3276    2.9207
            14  C8x C    -2.7310    2.2172
            15  O2b O    -2.1345    0.3517
            16  C1b C    -2.4828    1.2655
            17  N5x N    -2.7310    2.6862
            18  N1a N    -2.3276    3.3862
            19  P1b P    -2.6310    0.3517
            20  O2b O    -3.1207    0.9655
            21  O1c O    -2.6586    0.8379
            22  O1c O    -3.0862    0.3414
            23  O3b O    -2.6241   -0.0483
            24  P1b P    -3.8655    0.9586
            25  O2c O    -3.8655   -0.0310
            26  O1c O    -3.8724    1.4138
            27  O3b O    -4.3345    0.9655
            28  P1b P    -3.8621   -0.9862
            29  O2b O    -3.3414   -0.9862
            30  O1c O    -3.8724   -1.5345
            31  O3b O    -4.2966   -0.9862
            32  C1b C    -2.9724   -0.7414
            33  C1d C    -2.5690   -0.9759
            34  C1c C    -2.1655   -0.7414
            35  C1a C    -2.5759   -1.3414
            36  C1a C    -2.5724   -0.4241
            37  C5a C    -1.7586   -0.9759
            38  O1a O    -2.1655   -0.2759
            39  N1b N    -1.3552   -0.7414
            40  O5a O    -1.7586   -1.4414
            41  C1b C    -0.9483   -0.9759
            42  C1b C    -0.5448   -0.7414
            43  C5a C    -0.1414   -0.9759
            44  N1b N     0.2621   -0.7414
            45  O5a O    -0.1414   -1.4414
            46  C1b C     0.6690   -0.9759
            47  C1b C     1.0759   -0.7414
            48  S2a S     1.4793   -0.9759
            49  C5a C     1.8828   -0.7414
            50  C1c C     2.2862   -0.9759
            51  O5a O     1.8828   -0.2724
            52  C5a C     2.7207   -0.7241
            53  C1a C     2.2862   -1.4793
            54  C1b C     3.1552   -0.9724
            55  O5a O     2.7207   -0.2172
            56  C1b C     3.5897   -0.7207
            57  C1c C     4.0241   -0.9690
            58  C1b C     4.4621   -0.7172
            59  C1a C     4.0276   -1.4724
            60  C1b C     4.8966   -0.9655
            61  C1b C     5.3310   -0.7138
            62  C1c C     5.7655   -0.9655
            63  C1b C     6.2000   -0.7138
            64  C1a C     5.7655   -1.4690
            65  C1b C     6.6345   -0.9621
            66  C1b C     7.0690   -0.7103
            67  C1c C     7.5069   -0.9621
            68  C1a C     7.9414   -0.7103
            69  C1a C     7.5069   -1.4655
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   62  64 1
            64   63  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   67  69 1
            69    7   9 1
            70   10  12 1
            71   14  17 1


entry: C07301
name: --- - (R)-Mandelamide
formula: C8H9NO2
kcf:
ATOM        11
            1   C8y C    -0.1931   -0.1103
            2   C1c C    -0.1931    0.7172
            3   C8x C    -0.9138   -0.5276
            4   C8x C     0.5172   -0.5276
            5   C5a C     0.5207    1.1276
            6   O1a O    -0.9103    1.1310
            7   C8x C    -0.9138   -1.3586
            8   C8x C     0.5172   -1.3586
            9   N1a N     1.2414    0.7172
            10  O5a O     0.5241    1.9586
            11  C8x C    -0.1931   -1.7690
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  11 2


entry: C07302
name: --- - 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA
formula: C31H46N7O20P3S
kcf:
ATOM        62
            1   N4y N    -0.3724    3.0552
            2   C1y C    -0.6172    1.5035
            3   C8y C    -1.5276    3.0552
            4   C8x C    -0.3655    3.7207
            5   O2x O    -1.1621    1.8966
            6   C1y C    -0.8172    0.8793
            7   C8y C    -1.5276    3.7207
            8   N5x N    -2.1103    2.7138
            9   N5x N    -0.9483    4.0586
            10  C1y C    -1.7069    1.5103
            11  C1y C    -1.4931    0.8793
            12  O1a O    -0.4276    0.3448
            13  C8y C    -2.1103    4.0517
            14  C8x C    -2.6828    3.0552
            15  C1b C    -2.3241    1.7069
            16  O2b O    -1.8345    0.4034
            17  N5x N    -2.6828    3.7207
            18  N1a N    -2.1103    4.7138
            19  O2b O    -3.2345    1.2793
            20  P1b P    -2.5379    0.4069
            21  P1b P    -4.2931    1.2655
            22  O1c O    -2.4897    1.0379
            23  O1c O    -3.1897    0.3931
            24  O3b O    -2.5310   -0.1621
            25  O2c O    -4.2931   -0.1379
            26  O1c O    -4.3000    1.9138
            27  O3b O    -4.9552    1.2793
            28  P1b P    -4.2862   -1.4897
            29  O2b O    -3.5483   -1.4897
            30  O1c O    -4.2966   -2.2724
            31  O3b O    -4.9000   -1.4931
            32  C1b C    -3.0241   -1.1448
            33  C1d C    -2.4517   -1.4759
            34  C1c C    -1.8759   -1.1448
            35  C1a C    -2.4621   -1.9966
            36  C1a C    -2.4586   -0.6966
            37  C5a C    -1.3000   -1.4759
            38  O1a O    -1.8759   -0.4828
            39  N1b N    -0.7276   -1.1448
            40  O5a O    -1.3000   -2.1379
            41  C1b C    -0.1552   -1.4759
            42  C1b C     0.4207   -1.1448
            43  C5a C     0.9931   -1.4759
            44  N1b N     1.5690   -1.1448
            45  O5a O     0.9931   -2.1379
            46  C1b C     2.1448   -1.4759
            47  C1b C     2.7172   -1.1448
            48  S2a S     3.2931   -1.4759
            49  C5a C     3.8655   -1.1448
            50  C1b C     4.4379   -1.4759
            51  O5a O     3.8655   -0.4793
            52  C1c C     5.0172   -1.1448
            53  C8y C     5.5931   -1.4759
            54  O1a O     5.0172   -0.4793
            55  C8x C     6.1690   -1.1448
            56  C8x C     5.5897   -2.1414
            57  C8y C     6.7448   -1.4759
            58  C8x C     6.1655   -2.4759
            59  C8y C     6.7448   -2.1414
            60  O1a O     7.3207   -1.1448
            61  O2a O     7.3207   -2.4759
            62  C1a C     7.3172   -3.1414
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 2
            56   55  57 2
            57   56  58 1
            58   57  59 1
            59   57  60 1
            60   59  61 1
            61   61  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
            65   58  59 2


entry: C07303
formula: C31H46N7O20P3S
name:
--- 
- 4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA
- 3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA

kcf:
ATOM        62
            1   N4y N    -0.3655    2.8931
            2   C1y C    -0.5966    1.4103
            3   C8y C    -1.4655    2.8931
            4   C8x C    -0.3552    3.5310
            5   O2x O    -1.1207    1.7897
            6   C1y C    -0.7862    0.8172
            7   C8y C    -1.4655    3.5310
            8   N5x N    -2.0207    2.5655
            9   N5x N    -0.9138    3.8517
            10  C1y C    -1.6379    1.4172
            11  C1y C    -1.4345    0.8172
            12  O1a O    -0.4138    0.3034
            13  C8y C    -2.0207    3.8448
            14  C8x C    -2.5690    2.8931
            15  C1b C    -2.2276    1.6035
            16  O2b O    -1.7586    0.3621
            17  N5x N    -2.5690    3.5310
            18  N1a N    -2.0207    4.4759
            19  O2b O    -3.0966    1.1966
            20  P1b P    -2.4310    0.3655
            21  P1b P    -4.1069    1.1862
            22  O1c O    -2.4690    0.9241
            23  O1c O    -3.0517    0.3483
            24  O3b O    -2.4241   -0.1793
            25  O2c O    -4.1069   -0.1586
            26  O1c O    -4.1172    1.8035
            27  O3b O    -4.7414    1.1966
            28  P1b P    -4.1000   -1.4483
            29  O2b O    -3.3966   -1.4483
            30  O1c O    -4.1138   -2.1966
            31  O3b O    -4.6897   -1.4483
            32  C1b C    -2.8966   -1.1172
            33  C1d C    -2.3483   -1.4345
            34  C1c C    -1.8000   -1.1172
            35  C1a C    -2.3586   -1.9310
            36  C1a C    -2.3552   -0.6897
            37  C5a C    -1.2517   -1.4345
            38  O1a O    -1.8000   -0.4862
            39  N1b N    -0.7034   -1.1172
            40  O5a O    -1.2517   -2.0655
            41  C1b C    -0.1552   -1.4345
            42  C1b C     0.3966   -1.1172
            43  C5a C     0.9414   -1.4345
            44  N1b N     1.4897   -1.1172
            45  O5a O     0.9414   -2.0655
            46  C1b C     2.0414   -1.4345
            47  C1b C     2.5862   -1.1172
            48  S2a S     3.1379   -1.4345
            49  C5a C     3.6862   -1.1172
            50  C1b C     4.2345   -1.4345
            51  O5a O     3.6862   -0.4828
            52  C1c C     4.7828   -1.1172
            53  C8y C     5.3345   -1.4345
            54  O1a O     4.7828   -0.4828
            55  C8x C     5.8828   -1.1172
            56  C8x C     5.3345   -2.0724
            57  C8y C     6.4345   -1.4379
            58  C8x C     5.8828   -2.3897
            59  C8y C     6.4345   -2.0724
            60  O2a O     6.9828   -1.1172
            61  O1a O     6.9828   -2.3897
            62  C1a C     7.5345   -1.4379
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 2
            56   55  57 2
            57   56  58 1
            58   57  59 1
            59   57  60 1
            60   59  61 1
            61   60  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
            65   58  59 2


entry: C07304
name: --- - Deacetylisoipecoside
formula: C25H33NO11
kcf:
ATOM        37
            1   C1y C     7.5958   -2.9667
            2   C8y C     6.8904   -2.5501
            3   N1x N     8.3082   -2.5570
            4   C8y C     6.8939   -1.7309
            5   C8x C     6.1884   -2.9632
            6   C1x C     8.3117   -1.7378
            7   C1x C     7.6027   -1.3246
            8   C8x C     6.1884   -1.3212
            9   C8y C     5.4719   -2.5501
            10  C8y C     5.4719   -1.7309
            11  O1a O     4.7595   -2.9598
            12  O1a O     4.7595   -1.3212
            13  C1y C     8.3036   -5.5828
            14  C1y C     8.3036   -4.7807
            15  C1y C     8.9960   -5.9889
            16  C2b C     7.6154   -5.9786
            17  C2y C     8.9960   -4.3815
            18  C1b C     7.5987   -4.3732
            19  O2a O     9.5669   -6.9074
            20  O2x O     9.6911   -5.5828
            21  C2a C     6.9306   -5.5759
            22  C2x C     9.6911   -4.7807
            23  C7a C     8.9926   -3.5857
            24  C1y C     8.5518   -7.3999
            25  O7a O     9.6807   -3.1863
            26  O7a O     8.2967   -3.1898
            27  O2x O     7.8595   -7.0005
            28  C1y C     8.5518   -8.1915
            29  C1a C    10.3655   -3.5857
            30  C1y C     7.1712   -7.3999
            31  C1y C     7.8595   -8.5943
            32  O1a O     9.2435   -8.5943
            33  C1y C     7.1712   -8.1915
            34  C1b C     6.4900   -7.0005
            35  O1a O     7.8595   -9.3859
            36  O1a O     6.4900   -8.5943
            37  O1a O     5.8768   -7.5137
BOND        40
            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     4   8 1
            8     5   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12    6   7 1
            13    9  10 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17   14  17 1
            18   14  18 1
            19   15  19 1 #Up
            20   15  20 1
            21   16  21 2
            22   17  22 2
            23   17  23 1
            24   24  19 1 #Up
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 1
            29   25  29 1
            30   27  30 1
            31   28  31 1
            32   28  32 1 #Down
            33   30  33 1
            34   30  34 1 #Up
            35   31  35 1 #Up
            36   33  36 1 #Down
            37   34  37 1
            38   20  22 1
            39   31  33 1
            40   18   1 1


entry: C07306
formula: C49H66N10O10S2
name:
--- 
- Octreotide
- D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide

kcf:
ATOM        71
            1   C8y C    28.5471  -22.7591
            2   C8x C    27.8410  -23.9662
            3   C8x C    28.5335  -25.1812
            4   C8x C    29.9318  -25.1890
            5   C8x C    30.6378  -23.9818
            6   C8y C    29.9454  -22.7669
            7   N4x N    30.3847  -21.4319
            8   C8x C    29.2508  -20.6073
            9   C8y C    28.1170  -21.4319
            10  N1b N    20.8593  -14.4148
            11  C1y C    22.0736  -15.1137
            12  C1x C    23.2877  -14.4148
            13  S3x S    24.5020  -15.1137
            14  S3x S    25.7163  -14.4148
            15  C1x C    26.9234  -15.1137
            16  C1y C    28.1375  -14.4148
            17  N1x N    29.3518  -15.1137
            18  C5x C    22.0736  -16.5257
            19  O5x O    20.8559  -17.2246
            20  C5x C    30.5701  -14.4163
            21  C1y C    31.7869  -15.1166
            22  O5x O    30.5718  -13.0114
            23  N1x N    31.7852  -16.5286
            24  C1c C    33.0052  -14.4192
            25  O1a O    34.2219  -15.1196
            26  C1a C    33.0069  -13.0143
            27  C5x C    30.5669  -17.2259
            28  C1y C    30.5652  -18.6237
            29  O5x O    29.3501  -16.5257
            30  N1x N    29.3467  -19.3353
            31  C5x C    28.1301  -18.6279
            32  C1y C    26.9117  -19.3324
            33  O5x O    28.1318  -17.2230
            34  N1x N    25.7020  -18.6251
            35  C5x C    24.4837  -19.3295
            36  C1y C    23.2669  -18.6222
            37  C1b C    22.0485  -19.3267
            38  N1x N    23.2686  -17.2173
            39  O5x O    24.4820  -20.7273
            40  C8y C    22.0468  -20.7244
            41  C5a C    28.1375  -13.0170
            42  O5a O    29.3481  -12.3181
            43  N1b N    26.9272  -12.3181
            44  C1c C    26.9272  -10.9204
            45  C1c C    25.7166  -10.2215
            46  C1b C    28.1375  -10.2215
            47  O1a O    29.3378  -10.9134
            48  C1a C    24.5061  -10.9204
            49  O1a O    25.7166   -8.8237
            50  C5a C    19.6498  -15.1154
            51  C1c C    18.4384  -14.4180
            52  O5a O    19.6516  -16.5132
            53  N1a N    18.4365  -13.0202
            54  C1b C    17.2287  -15.1186
            55  C8x C    20.8398  -21.4174
            56  C8x C    20.8381  -22.8151
            57  C8x C    22.0478  -23.5156
            58  C8x C    23.2591  -22.8180
            59  C8x C    23.2608  -21.4203
            60  C1b C    26.9082  -20.7302
            61  C1b C    31.7769  -19.3204
            62  C1b C    32.9861  -18.6191
            63  C1b C    34.1980  -19.3158
            64  C1b C    35.4071  -18.6146
            65  N1a N    36.6191  -19.3112
            66  C8y C    16.0173  -14.4212
            67  C8x C    16.0085  -13.0306
            68  C8x C    14.7970  -12.3334
            69  C8x C    13.5875  -13.0338
            70  C8x C    13.5894  -14.4316
            71  C8x C    14.8008  -15.1289
BOND        75
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1


entry: C07307
name: --- - Deacetylipecoside
formula: C25H33NO11
kcf:
ATOM        37
            1   C1y C    12.7250   -7.8208
            2   C8y C    12.0154   -7.4043
            3   N1x N    13.4374   -7.4112
            4   C8y C    12.0189   -6.5850
            5   C8x C    11.3134   -7.8173
            6   C1x C    13.4409   -6.5919
            7   C1x C    12.7319   -6.1788
            8   C8x C    11.3134   -6.1754
            9   C8y C    10.6010   -7.4043
            10  C8y C    10.6010   -6.5850
            11  O1a O     9.8845   -7.8139
            12  O1a O     9.8845   -6.1754
            13  C1y C    13.4328  -10.4370
            14  C1y C    13.4328   -9.6307
            15  C1y C    14.1210  -10.8431
            16  C2b C    12.7445  -10.8328
            17  C2y C    14.1210   -9.2315
            18  C1b C    12.7279   -9.2232
            19  O2a O    14.6961  -11.7616
            20  O2x O    14.8203  -10.4370
            21  C2a C    12.0556  -10.4301
            22  C2x C    14.8203   -9.6307
            23  C7a C    14.1176   -8.4398
            24  C1y C    13.6768  -12.2540
            25  O7a O    14.8099   -8.0405
            26  O7a O    13.4259   -8.0440
            27  O2x O    12.9887  -11.8547
            28  C1y C    13.6768  -13.0457
            29  C1a C    15.4947   -8.4398
            30  C1y C    12.3004  -12.2540
            31  C1y C    12.9887  -13.4484
            32  O1a O    14.3727  -13.4484
            33  C1y C    12.3004  -13.0457
            34  C1b C    11.6150  -11.8547
            35  O1a O    12.9887  -14.2401
            36  O1a O    11.6150  -13.4484
            37  O1a O    11.0060  -12.3678
BOND        40
            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     4   8 1
            8     5   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12    6   7 1
            13    9  10 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17   14  17 1
            18   14  18 1
            19   15  19 1 #Up
            20   15  20 1
            21   16  21 2
            22   17  22 2
            23   17  23 1
            24   24  19 1 #Up
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 1
            29   25  29 1
            30   27  30 1
            31   28  31 1
            32   28  32 1 #Down
            33   30  33 1
            34   30  34 1 #Up
            35   31  35 1 #Up
            36   33  36 1 #Down
            37   34  37 1
            38   20  22 1
            39   31  33 1
            40   18   1 1


entry: C07309
name: --- - Sotalol
formula: C12H20N2O3S
kcf:
ATOM        18
            1   C8y C    22.1900  -16.2400
            2   C1c C    23.3800  -16.9400
            3   C8x C    22.1900  -14.7700
            4   C8x C    20.9300  -16.9400
            5   C1b C    24.5700  -16.2400
            6   O1a O    23.3800  -18.3400
            7   C8x C    20.9300  -14.0700
            8   C8x C    19.7400  -16.2400
            9   N1b N    25.8300  -16.9400
            10  C8y C    19.7400  -14.7700
            11  C1c C    27.0200  -16.2400
            12  N1b N    18.5500  -14.0700
            13  C1a C    28.2100  -16.9400
            14  C1a C    27.0200  -14.8400
            15  S4a S    17.2900  -14.7700
            16  C1a C    16.1000  -14.0700
            17  O3c O    18.5500  -15.5400
            18  O3c O    16.2400  -15.5400
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     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    8  10 2


entry: C07310
name: --- - Spironolactone
formula: C24H32O4S
kcf:
ATOM        29
            1   C1z C    28.2976  -16.1582
            2   C1z C    27.0958  -16.8292
            3   C1x C    29.4642  -16.8582
            4   O7x O    29.4059  -15.3591
            5   C1x C    27.1950  -15.3533
            6   C1y C    27.0784  -18.2059
            7   C1x C    25.9176  -16.1408
            8   C1a C    26.4017  -15.4290
            9   C1x C    29.4468  -18.2292
            10  C7x C    28.9917  -14.0524
            11  C1x C    27.6209  -14.0466
            12  C1y C    25.8942  -18.8825
            13  C1x C    24.7217  -16.8175
            14  O7x O    29.8026  -12.9499
            15  C1y C    24.7100  -18.1883
            16  C1y C    25.8942  -20.2533
            17  C1z C    23.5199  -18.8709
            18  C1x C    24.6983  -20.9417
            19  S2a S    27.0784  -20.9476
            20  C2y C    23.5142  -20.2417
            21  C1x C    22.3300  -18.1825
            22  C1a C    23.5082  -17.4942
            23  C5a C    28.2683  -20.2593
            24  C2x C    22.3300  -20.9359
            25  C1x C    21.1398  -18.8709
            26  C1a C    29.4525  -20.9476
            27  O5a O    28.2743  -18.8825
            28  C5x C    21.1398  -20.2417
            29  O5x O    19.9499  -20.9359
BOND        33
            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     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   28  29 2
            29    6   9 1
            30   10  11 1
            31   13  15 1
            32   18  20 1
            33   25  28 1


entry: C07311
name: --- - Stanozolol - Androstanazole
formula: C21H32N2O
kcf:
ATOM        24
            1   C1y C    25.4449  -17.0275
            2   C1y C    26.6319  -17.6474
            3   C1z C    24.2462  -17.7057
            4   C1x C    25.4449  -15.6768
            5   C1y C    27.8189  -17.0275
            6   C1x C    26.6319  -19.0565
            7   C1y C    24.2462  -19.0565
            8   C1x C    23.0709  -17.0275
            9   C1a C    24.2462  -16.3375
            10  C1x C    26.6319  -14.9926
            11  C1z C    27.8189  -15.6768
            12  C1x C    30.1520  -17.0217
            13  C1x C    25.4449  -19.7290
            14  C1x C    23.0709  -19.7290
            15  C8y C    21.8782  -17.7057
            16  C1z C    28.9767  -14.9869
            17  C1a C    27.8189  -14.3612
            18  C1x C    30.1520  -15.6709
            19  C8y C    21.8782  -19.0565
            20  C8x C    20.6912  -17.1738
            21  C1a C    30.1754  -14.2852
            22  O1a O    28.9650  -13.3795
            23  N4x N    20.4631  -19.5244
            24  N5x N    19.6211  -18.1736
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1 #Down
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 2
            24    7  13 1
            25   10  11 1
            26   15  19 2
            27   16  18 1
            28   23  24 1


entry: C07312
name: --- - Stavudine - d4T - 2',3'-Didehydro-3'-deoxythimidine - Sanilvudine
formula: C10H12N2O4
kcf:
ATOM        16
            1   C1y C    24.5502  -17.8454
            2   N4y N    25.8724  -17.4242
            3   O2x O    23.4093  -17.0264
            4   C2x C    24.1055  -19.1852
            5   C8y C    26.9196  -18.3486
            6   C8x C    26.1709  -16.0552
            7   C1y C    22.2742  -17.8454
            8   C2x C    22.7072  -19.1852
            9   N4x N    28.2536  -17.9273
            10  O5x O    26.6214  -19.7117
            11  C8y C    27.5048  -15.6162
            12  C1b C    20.9403  -17.4242
            13  C8y C    28.5463  -16.5582
            14  C1a C    27.7914  -14.2414
            15  O1a O    19.8988  -18.3544
            16  O5x O    29.8685  -16.1312
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16    7   8 1
            17   11  13 1


entry: C07313
name: --- - Streptozocin - Zanosar
formula: C8H15N3O7
kcf:
ATOM        18
            1   C1y C    25.6377  -16.7590
            2   C1y C    24.4256  -17.4583
            3   C1y C    25.6377  -15.3603
            4   N1b N    26.8441  -17.4583
            5   C1y C    23.2075  -16.7590
            6   O1a O    24.4256  -18.8570
            7   O2x O    24.4256  -14.6550
            8   O1a O    26.8441  -14.6550
            9   C5a C    28.0505  -16.7531
            10  C1y C    23.2075  -15.3603
            11  O1a O    21.9954  -17.4583
            12  N1c N    29.2627  -17.4408
            13  O5a O    28.0447  -15.3544
            14  C1b C    21.9954  -14.6550
            15  N2b N    30.4749  -16.7473
            16  C1a C    29.2568  -18.8454
            17  O1a O    20.7715  -15.3427
            18  O3a O    31.6929  -17.4408
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18    7  10 1


entry: C07314
name: --- - Sucralfate
formula: C12H14O11R8
kcf:
ATOM        31
            1   C1z C    27.4292  -14.4480
            2   C1y C    27.8554  -15.7497
            3   O2a O    26.3904  -15.3761
            4   O2x O    28.5966  -13.6076
            5   C1b C    26.4486  -13.4500
            6   C1y C    29.2736  -15.7497
            7   O2a O    27.0324  -16.8878
            8   C1y C    25.1821  -16.0765
            9   C1y C    29.7230  -14.4246
            10  O2a O    25.1705  -14.0336
            11  O2a O    30.0849  -16.8936
            12  R   R    27.6043  -18.1602
            13  C1y C    25.1821  -17.4774
            14  O2x O    23.9563  -15.3761
            15  C1b C    31.0597  -14.0045
            16  R   R    24.0321  -13.2223
            17  R   R    29.5013  -18.1661
            18  C1y C    23.9563  -18.1778
            19  O2a O    26.3844  -18.1778
            20  C1y C    22.7540  -16.0823
            21  O2a O    31.9001  -15.1310
            22  C1y C    22.7540  -17.4774
            23  O2a O    23.9506  -19.5727
            24  R   R    26.3787  -19.5727
            25  C1b C    21.5399  -15.3761
            26  R   R    33.2893  -14.9675
            27  O2a O    21.5399  -18.1778
            28  R   R    22.7364  -20.2674
            29  O2a O    20.4718  -16.2866
            30  R   R    21.5399  -19.5727
            31  R   R    19.1585  -15.8197
BOND        32
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   29  31 1
            31    6   9 1
            32   20  22 1


entry: C07315
name: --- - Sulfamethoxazole
formula: C9H10N4O3S
kcf:
ATOM        17
            1   C8y C    24.4392  -16.7846
            2   S4a S    25.6534  -16.0725
            3   C8x C    24.4449  -18.1858
            4   C8x C    23.2248  -16.0840
            5   N1b N    26.8618  -16.7730
            6   O3c O    24.6493  -15.0800
            7   O3c O    26.6400  -15.0800
            8   C8x C    23.2307  -18.8863
            9   C8x C    22.0807  -16.7905
            10  C8y C    28.0703  -16.0667
            11  C8y C    22.0163  -18.1917
            12  O2x O    29.2787  -16.7673
            13  N5x N    28.3679  -14.7063
            14  N1a N    20.7904  -18.8804
            15  C8y C    30.3178  -15.8330
            16  N5x N    29.7457  -14.5604
            17  C1a C    31.7190  -15.8272
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2


entry: C07316
name: --- - Sulfasalazine - Salicylazosulfapyridine - Salazosulfapyridine
formula: C18H14N4O5S
kcf:
ATOM        28
            1   C8y C    28.3837  -14.8490
            2   S4a S    29.5179  -14.1825
            3   C8x C    28.3837  -16.1643
            4   C8x C    27.2437  -14.1825
            5   N1b N    30.6638  -14.8490
            6   O3c O    28.3779  -13.2470
            7   O3c O    30.6989  -13.2470
            8   C8x C    27.2437  -16.8190
            9   C8x C    26.1096  -14.8490
            10  C8y C    31.8038  -14.1825
            11  C8y C    26.1096  -16.1643
            12  C8x C    31.7921  -12.8670
            13  N5x N    32.9438  -14.8373
            14  N2b N    24.9637  -16.8190
            15  C8x C    32.9321  -12.2063
            16  C8x C    34.0838  -14.1766
            17  N2b N    23.6424  -16.1234
            18  C8x C    34.0780  -12.8613
            19  C8y C    22.3504  -16.8718
            20  C8x C    22.3504  -18.3683
            21  C8x C    21.0585  -16.1234
            22  C8y C    21.0585  -19.1166
            23  C8x C    19.7604  -16.8718
            24  C8y C    19.7664  -18.3683
            25  C6a C    21.0585  -20.6134
            26  O1a O    18.4685  -19.1226
            27  O6a O    22.3563  -21.3615
            28  O6a O    19.7664  -21.3615
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28    9  11 2
            29   16  18 2
            30   23  24 2


entry: C07317
name: --- - Sulfinpyrazone - Sulfoxyphenylpyrazolidine
formula: C23H20N2O3S
kcf:
ATOM        29
            1   N1y N    24.8632  -16.7598
            2   N1y N    23.7273  -17.5812
            3   C8y C    24.8458  -15.3559
            4   C5x C    25.9991  -17.5812
            5   C8y C    22.3934  -17.1501
            6   C5x C    24.1584  -18.9152
            7   C8x C    26.0573  -14.6453
            8   C8x C    23.6283  -14.6686
            9   C1y C    25.5565  -18.9152
            10  O5x O    27.3331  -17.1501
            11  C8x C    22.1079  -15.7870
            12  C8x C    21.3565  -18.0996
            13  O5x O    23.3428  -20.0511
            14  C8x C    26.0399  -13.2413
            15  C8x C    23.6807  -13.2647
            16  C1b C    26.7623  -19.6083
            17  C8x C    20.7739  -15.3618
            18  C8x C    20.0341  -17.6685
            19  C8x C    24.8225  -12.5599
            20  C1b C    27.9739  -18.9036
            21  C8x C    19.7370  -16.2997
            22  S4a S    29.1856  -19.6024
            23  C8y C    30.3972  -18.8976
            24  O3c O    29.1856  -21.0064
            25  C8x C    31.6087  -19.6024
            26  C8x C    30.3912  -17.4996
            27  C8x C    32.8205  -18.8976
            28  C8x C    31.6030  -16.8065
            29  C8x C    32.8146  -17.4996
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 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   12  18 2
            18   14  19 2
            19   16  20 1
            20   17  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29    6   9 1
            30   15  19 1
            31   18  21 1
            32   28  29 1


entry: C07318
name: --- - Sulfisoxazole
formula: C11H13N3O3S
kcf:
ATOM        18
            1   C8y C    24.9727  -17.2487
            2   S4a S    26.1606  -16.5498
            3   C8x C    24.9727  -18.7161
            4   C8x C    23.7148  -16.5498
            5   N1b N    27.4184  -17.2487
            6   O3c O    25.1822  -15.5715
            7   O3c O    27.1389  -15.5715
            8   C8x C    23.7847  -19.4149
            9   C8x C    22.5269  -17.3185
            10  C8y C    28.6064  -16.5498
            11  C8y C    22.5269  -18.7161
            12  N1a N    21.3389  -19.3450
            13  O2x O    29.7475  -17.3566
            14  N5x N    30.8676  -16.5206
            15  C8y C    30.4185  -15.1972
            16  C8y C    29.0211  -15.2152
            17  C1a C    31.2152  -14.0706
            18  C1a C    28.1901  -14.1018
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   15  17 1
            19   16  18 1


entry: C07319
name: --- - Sumatriptan
formula: C14H21N3O2S
kcf:
ATOM        20
            1   C8y C    27.5550  -17.9600
            2   C8y C    27.5609  -19.3636
            3   C8y C    28.8886  -17.5290
            4   C8x C    26.3496  -17.2496
            5   N4x N    28.8944  -19.7886
            6   C8x C    26.3438  -20.0565
            7   C8x C    29.7097  -18.6531
            8   C1b C    29.2031  -16.1606
            9   C8y C    25.1325  -17.9543
            10  C8x C    25.1384  -19.3576
            11  C1b C    30.5365  -15.7472
            12  C1b C    23.9154  -17.2612
            13  N1c N    30.8452  -14.3846
            14  S4a S    22.7101  -17.9659
            15  C1a C    32.1787  -13.9710
            16  C1a C    29.8203  -13.4353
            17  N1b N    21.5047  -17.2671
            18  O3c O    23.7001  -18.9675
            19  O3c O    21.7142  -18.9675
            20  C1a C    20.2933  -17.9717
BOND        21
            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     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   17  20 1
            20    5   7 1
            21    9  10 2


entry: C07320
name: --- - Suprofen
formula: C14H12O3S
kcf:
ATOM        18
            1   C8y C    26.9387  -16.0470
            2   C5a C    28.1531  -15.3522
            3   C8x C    26.9387  -17.4480
            4   C8x C    25.7478  -15.3465
            5   C8y C    29.3673  -16.0586
            6   O5a O    28.1588  -13.9454
            7   C8x C    25.7362  -18.1369
            8   C8x C    24.5335  -16.0354
            9   C8x C    29.8168  -17.3955
            10  S2x S    30.5116  -15.2354
            11  C8y C    24.5277  -17.4422
            12  C8x C    31.2239  -17.4598
            13  C8x C    31.6500  -16.0586
            14  C1c C    23.3135  -18.1311
            15  C6a C    22.0991  -17.4306
            16  C1a C    23.3135  -19.5323
            17  O6a O    22.1050  -16.0294
            18  O6a O    20.8906  -18.1252
BOND        19
            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 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18    8  11 1
            19   12  13 2


entry: C07321
name: --- - Ofloxacin
formula: C18H20FN3O4
kcf:
ATOM        26
            1   C8y C    26.3139  -17.3790
            2   C8y C    25.1010  -18.0788
            3   C8y C    26.3139  -15.9796
            4   N4y N    27.5267  -18.0788
            5   C8y C    23.8881  -17.3790
            6   O2x O    25.1010  -19.4782
            7   C8y C    27.5267  -15.2798
            8   C8x C    25.1010  -15.2798
            9   C8x C    28.7396  -17.3790
            10  C1y C    27.5267  -19.4782
            11  N1y N    22.6753  -18.0788
            12  C8y C    23.8881  -15.9796
            13  C1x C    26.3139  -20.1779
            14  C8y C    28.7396  -15.9796
            15  O5x O    27.5267  -13.8804
            16  C1a C    28.7396  -20.1779
            17  C1x C    21.4624  -17.3790
            18  C1x C    22.6753  -19.4782
            19  X   F    22.6753  -15.2798
            20  C6a C    29.9525  -15.2798
            21  C1x C    20.2495  -18.0788
            22  C1x C    21.4624  -20.1779
            23  O6a O    29.9525  -13.8804
            24  O6a O    31.1653  -15.9796
            25  N1y N    20.2495  -19.4782
            26  C1a C    19.0367  -20.1779
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
            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 2
            23   20  24 1
            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: C07322
name: --- - Olanzapine
formula: C17H20N4S
kcf:
ATOM        22
            1   C8y C    21.0395  -15.0650
            2   N4x N    22.3075  -14.4863
            3   C8y C    23.5586  -15.1112
            4   C8y C    23.8463  -16.4692
            5   C8y C    20.7065  -16.4319
            6   N5x N    22.9638  -17.5566
            7   C8y C    21.5646  -17.5360
            8   C8x C    25.1756  -16.9020
            9   C8x C    26.2151  -15.9674
            10  C8x C    25.9274  -14.6094
            11  C8x C    24.5981  -14.1765
            12  S2x S    19.8424  -14.3259
            13  C8y C    18.7696  -15.2360
            14  C8x C    19.3036  -16.5376
            15  C1a C    17.3942  -14.9012
            16  N1y N    20.9254  -18.8179
            17  C1x C    19.5254  -18.8179
            18  C1x C    18.8254  -20.0303
            19  N1y N    19.5254  -21.2428
            20  C1x C    20.9254  -21.2428
            21  C1x C    21.6254  -20.0303
            22  C1a C    18.8405  -22.4284
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 2
            16    5  14 1
            17   13  15 1
            18    7  16 1
            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: C07323
name: --- - Olsalazine
formula: C14H10N2O6
kcf:
ATOM        22
            1   C8y C    26.8943  -17.3420
            2   C8x C    26.8593  -18.7453
            3   N2b N    25.6831  -16.6432
            4   C8x C    28.1229  -16.6780
            5   C8y C    28.0589  -19.4731
            6   N2b N    24.4777  -17.3420
            7   C8x C    29.3224  -17.4001
            8   C8y C    29.3576  -18.7976
            9   C6a C    28.0940  -20.8766
            10  C8y C    23.2607  -16.6490
            11  O1a O    30.4871  -19.5314
            12  O6a O    29.2235  -21.5985
            13  O6a O    26.7953  -21.5404
            14  C8x C    23.2607  -15.2457
            15  C8x C    22.0553  -17.3420
            16  C8y C    22.0553  -14.5410
            17  C8x C    20.8383  -16.6490
            18  C8y C    20.8383  -15.2457
            19  C6a C    22.0553  -13.1434
            20  O1a O    19.6212  -14.5410
            21  O6a O    20.8440  -12.4448
            22  O6a O    23.2664  -12.4505
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22    7   8 2
            23   17  18 2


entry: C07324
name: --- - Omeprazole
formula: C17H19N3O3S
kcf:
ATOM        24
            1   C8y C    28.0145  -18.0994
            2   C8y C    28.7224  -16.8882
            3   N5x N    26.5054  -17.8069
            4   C8x C    28.7107  -19.3163
            5   N4x N    27.7746  -15.8467
            6   C8x C    30.1209  -16.8999
            7   C8y C    26.4991  -16.4084
            8   C8y C    30.1092  -19.3223
            9   C8x C    30.8113  -18.1111
            10  S4a S    25.2880  -15.7122
            11  O2a O    30.8054  -20.5334
            12  C1b C    24.0768  -16.4143
            13  O3c O    25.2880  -14.3137
            14  C1a C    32.2039  -20.5392
            15  C8y C    22.8656  -15.7122
            16  C8y C    21.6545  -16.4143
            17  N5x N    22.8656  -14.3137
            18  C8y C    20.4375  -15.7122
            19  C1a C    21.6545  -17.8126
            20  C8x C    21.6545  -13.6116
            21  C8y C    20.4375  -14.3137
            22  O2a O    19.2264  -16.4143
            23  C1a C    19.2264  -13.6116
            24  C1a C    18.0152  -15.7122
BOND        26
            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    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24    5   7 1
            25    8   9 2
            26   20  21 1


entry: C07325
name: --- - Ondansetron
formula: C18H19N3O
kcf:
ATOM        22
            1   C8y C    26.5160  -17.5926
            2   C8y C    27.8491  -18.0408
            3   C8y C    26.5218  -16.1896
            4   C5x C    25.3110  -18.2969
            5   C8y C    28.6699  -16.8997
            6   C8x C    28.4255  -19.3158
            7   N4y N    27.8608  -15.7645
            8   C1x C    25.3110  -15.4968
            9   C1y C    24.0942  -17.5926
            10  O5x O    25.3167  -19.6942
            11  C8x C    30.0614  -17.0395
            12  C8x C    29.8168  -19.4497
            13  C1a C    28.2973  -14.4372
            14  C1x C    24.0942  -16.1896
            15  C1b C    22.8832  -18.2969
            16  C8x C    30.6319  -18.3145
            17  N4y N    21.6781  -17.5926
            18  C8y C    21.5326  -16.1954
            19  C8x C    20.4033  -18.1631
            20  N5x N    20.1587  -15.9043
            21  C1a C    22.5748  -15.2640
            22  C8x C    19.4660  -17.1211
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 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22    5   7 1
            23    9  14 1
            24   12  16 2
            25   20  22 1


entry: C07326
name: --- - 1,5-Anhydro-D-glucitol - 1,5-Anhydro-D-sorbitol - 1,5-Anhydroglucitol
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    -0.3897    0.6000
            2   C1y C    -0.3897   -0.2241
            3   O2x O     0.3276    1.0138
            4   C1b C    -1.1035    1.0138
            5   C1y C     0.3276   -0.6379
            6   O1a O    -1.1035   -0.6379
            7   C1x C     1.0379    0.6000
            8   O1a O    -1.8207    0.6000
            9   C1y C     1.0379   -0.2241
            10  O1a O     0.3276   -1.4621
            11  O1a O     1.7517   -0.6379
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1


entry: C07327
name: --- - Pyridine-3-aldehyde - 3-Pyridinecarboxaldehyde - Nicotinaldehyde
formula: C6H5NO
kcf:
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8034   -0.0517
            3   C8x C     0.6241   -0.0517
            4   C4a C    -0.0862    1.1862
            5   C8x C    -0.8034   -0.8759
            6   N5x N     0.6241   -0.8759
            7   O4a O     0.6276    1.5966
            8   C8x C    -0.0897   -1.2897
BOND        8
            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   8 2


entry: C07328
name: --- - 3-Methylbutanol - Isoamyl alcohol - Isopentyl alcohol
formula: C5H12O
kcf:
ATOM        6
            1   C1b C     0.1172   -0.3448
            2   C1c C    -0.5931    0.0690
            3   C1b C     0.8310    0.0690
            4   C1a C    -1.3069   -0.3448
            5   C1a C    -0.5931    0.8931
            6   O1a O     1.5448   -0.3448
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1


entry: C07329
name: --- - 3-Methylbutanal - Isovaleraldehyde
formula: C5H10O
kcf:
ATOM        6
            1   C1b C     0.1207   -0.3414
            2   C1c C    -0.5931    0.0655
            3   C4a C     0.8310    0.0690
            4   C1a C    -1.3069   -0.3448
            5   C1a C    -0.5966    0.8897
            6   O4a O     1.5448   -0.3379
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2


entry: C07330
name: --- - 3-Methylbut-2-enal - 3,3-Dimethyl-acrylaldehyde
formula: C5H8O
kcf:
ATOM        6
            1   C2b C     0.1172   -0.3448
            2   C2c C    -0.5931    0.0690
            3   C4a C     0.8310    0.0690
            4   C1a C    -1.3069   -0.3448
            5   C1a C    -0.5931    0.8931
            6   O4a O     1.5448   -0.3448
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2


entry: C07331
name: --- - Carbonyl sulfide
formula: COS
kcf:
ATOM        3
            1   C0  C     0.0000    0.2759
            2   O0  O    -0.7138   -0.1379
            3   S0  S     0.7138   -0.1379
BOND        2
            1     1   2 2
            2     1   3 2


entry: C07332
name: --- - Dibenzylsuccinate
formula: C18H18O4
kcf:
ATOM        22
            1   C8y C    -3.2069   -0.2069
            2   C1b C    -2.4931    0.2069
            3   C8x C    -3.9207    0.2034
            4   C8x C    -3.2069   -1.0310
            5   O7a O    -1.7828   -0.2069
            6   C8x C    -4.6310   -0.2069
            7   C8x C    -3.9172   -1.4414
            8   C7a C    -1.0690    0.2069
            9   C8x C    -4.6310   -1.0310
            10  C1b C    -0.3552   -0.2069
            11  O7a O    -1.0690    1.0310
            12  C1b C     0.3552    0.2069
            13  C7a C     1.0690   -0.2069
            14  O7a O     1.7828    0.2069
            15  O7a O     1.0690   -1.0310
            16  C1b C     2.4931   -0.2069
            17  C8y C     3.2069    0.2069
            18  C8x C     3.9207   -0.2034
            19  C8x C     3.2069    1.0310
            20  C8x C     4.6310    0.2069
            21  C8x C     3.9172    1.4414
            22  C8x C     4.6310    1.0310
BOND        23
            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    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22    7   9 1
            23   21  22 1


entry: C07334
name: --- - Oxacillin
formula: C19H19N3O5S
kcf:
ATOM        28
            1   C1y C    26.9493  -14.8967
            2   C5x C    26.9493  -16.2867
            3   N1y N    28.3393  -16.2867
            4   C1y C    28.3393  -14.8967
            5   C1y C    29.6598  -16.7036
            6   C1z C    30.4938  -15.5916
            7   S2x S    29.6598  -14.4797
            8   C1a C    31.4668  -16.5647
            9   C1a C    31.4668  -14.6187
            10  C6a C    30.1463  -18.0937
            11  O6a O    31.5362  -18.0937
            12  O6a O    29.3123  -19.2057
            13  N1b N    25.7679  -14.2017
            14  C5a C    24.5863  -14.8967
            15  O5x O    25.7679  -16.9817
            16  O5a O    24.5863  -16.2867
            17  C8y C    23.3354  -14.2017
            18  C8y C    23.3354  -12.8118
            19  O2x O    22.0134  -12.3822
            20  N5x N    21.1964  -13.5067
            21  C8y C    22.0134  -14.6313
            22  C1a C    24.4599  -11.9947
            23  C8y C    22.0134  -16.0577
            24  C8x C    20.7618  -16.7806
            25  C8x C    20.7620  -18.2070
            26  C8x C    21.9975  -18.9201
            27  C8x C    23.2489  -18.1972
            28  C8x C    23.2487  -16.7708
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1


entry: C07335
formula: C4H8NO7P
name:
--- 
- 2-Amino-3-oxo-4-phosphonooxybutyrate
- L-2-Amino-3-oxo-4-phosphonooxybutyrate
- (2S)-2-Amino-3-oxo-4-phosphonooxybutanoate

kcf:
ATOM        13
            1   P1b P     1.8276    0.0655
            2   O2b O     1.0000    0.0655
            3   O1c O     2.6517    0.0655
            4   O1c O     1.8207   -0.7586
            5   O3b O     1.8207    0.8931
            6   C1b C     0.2862   -0.3483
            7   C5a C    -0.4276    0.0621
            8   C1c C    -1.1414   -0.3483
            9   O5a O    -0.4310    0.8862
            10  C6a C    -1.8517    0.0586
            11  N1a N    -1.1379   -1.1759
            12  O6a O    -2.5655   -0.3552
            13  O6a O    -1.8552    0.8828
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 2


entry: C07336
name: --- - Quazepam
formula: C17H11ClF4N2S
kcf:
ATOM        25
            1   C8y C    24.7674  -17.9038
            2   C8y C    24.7909  -19.1898
            3   N1y N    26.3174  -17.0232
            4   C8x C    23.7399  -17.2227
            5   C2y C    25.4602  -20.1587
            6   C8x C    23.6634  -19.8064
            7   C2y C    27.7444  -17.8686
            8   C1b C    26.3174  -15.2968
            9   C8x C    22.5302  -17.8336
            10  C8y C    25.4543  -21.4623
            11  N2x N    27.0926  -20.1587
            12  C8y C    22.5655  -19.1311
            13  C1x C    27.7444  -19.1781
            14  S0  S    28.9540  -17.1817
            15  C1d C    27.8032  -14.4395
            16  C8y C    26.5700  -22.1081
            17  C8x C    24.3387  -22.1081
            18  X   Cl   21.4262  -19.7360
            19  X   F    27.8032  -12.7190
            20  X   F    29.2945  -15.2968
            21  C8x C    26.5700  -23.4000
            22  X   F    27.6974  -21.4623
            23  C8x C    24.3387  -23.4000
            24  C8x C    25.4543  -24.0459
            25  X   F    26.5829  -13.7349
BOND        27
            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 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   10  16 2
            16   10  17 1
            17   12  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 2
            23   21  24 2
            24    9  12 1
            25   11  13 1
            26   23  24 1
            27   15  25 1


entry: C07338
formula: C18H32O4
name:
--- 
- (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid
- (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate

kcf:
ATOM        22
            1   C1c C     1.5207   -0.1379
            2   C2b C     0.8517    0.2517
            3   C2b C     2.1897    0.2517
            4   O2a O     1.5207   -0.9103
            5   C2b C     0.0793    0.2517
            6   C2b C     2.9621    0.2517
            7   O1a O     0.8517   -1.2966
            8   C1b C    -0.5931   -0.1379
            9   C1b C     3.6310   -0.1379
            10  C1b C    -1.2655    0.2448
            11  C1b C     4.3000    0.2517
            12  C1b C    -1.9379   -0.1414
            13  C1b C     4.9690   -0.1379
            14  C1b C    -2.6069    0.2414
            15  C1b C     5.6379    0.2517
            16  C1b C    -3.2793   -0.1448
            17  C1a C     6.3069   -0.1345
            18  C1b C    -3.9517    0.2379
            19  C1b C    -4.6241   -0.1483
            20  C6a C    -5.2966    0.2345
            21  O6a O    -5.9690   -0.1517
            22  O6a O    -5.2966    1.0138
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   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   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2


entry: C07339
name: --- - Quinacrine
formula: C23H30ClN3O
kcf:
ATOM        28
            1   C8y C    -0.8172   -0.6172
            2   C8y C    -0.1069   -1.0310
            3   C8y C    -1.5310   -1.0310
            4   N1b N    -0.8207    0.2069
            5   C8y C    -0.1069   -1.8552
            6   C8x C     0.6069   -0.6172
            7   C8y C    -1.5310   -1.8552
            8   C8x C    -2.2552   -0.6172
            9   C1c C    -0.1069    0.6207
            10  N5x N    -0.8172   -2.2759
            11  C8x C     0.6069   -2.2759
            12  C8y C     1.3241   -1.0310
            13  C8x C    -2.2552   -2.2759
            14  C8x C    -2.9655   -1.0310
            15  C1b C    -0.1069    1.4414
            16  C1a C     0.6069    0.2069
            17  C8x C     1.3241   -1.8552
            18  O2a O     2.0345   -0.6172
            19  C8y C    -2.9655   -1.8552
            20  C1b C     0.6034    1.8517
            21  C1a C     2.8931   -0.9759
            22  X   Cl   -3.6793   -2.2759
            23  C1b C     0.6034    2.6724
            24  N1c N     1.3172    3.0862
            25  C1b C     1.3172    3.9069
            26  C1b C     2.0310    2.6759
            27  C1a C     2.0310    4.3207
            28  C1a C     2.7448    3.0862
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28    7  10 1
            29   12  17 1
            30   14  19 1


entry: C07340
name: --- - Quinapril hydrochloride
formula: C25H30N2O5. HCl
kcf:
ATOM        33
            1   C1x C    28.2490  -19.8211
            2   C8y C    29.4582  -19.1183
            3   N1y N    27.0337  -19.1187
            4   C8y C    29.4645  -17.7270
            5   C8x C    30.6604  -19.8200
            6   C1y C    27.0378  -17.7192
            7   C1x C    28.2493  -17.0245
            8   C8x C    30.6680  -17.0343
            9   C8x C    31.8720  -19.1253
            10  C8x C    31.8732  -17.7311
            11  N1b N    23.4099  -19.8234
            12  C1c C    22.1992  -19.1275
            13  C7a C    22.1933  -17.7238
            14  C1b C    20.9826  -19.8351
            15  O7a O    23.4099  -17.0219
            16  O7a O    20.9709  -17.0277
            17  C1b C    19.7661  -19.1450
            18  C1b C    23.4040  -15.6182
            19  C8y C    18.5554  -19.8351
            20  C1a C    22.1875  -14.9223
            21  C8x C    18.5554  -21.2506
            22  C8x C    17.3506  -19.1450
            23  C8x C    17.3506  -21.9582
            24  C8x C    16.1282  -19.8351
            25  C8x C    16.1282  -21.2506
            26  C1c C    24.6167  -19.1187
            27  C5a C    25.8252  -19.8183
            28  O5a O    25.8252  -21.2177
            29  C1a C    24.6140  -17.7194
            30  C6a C    27.0266  -16.3129
            31  O6a O    28.2329  -15.6036
            32  O6a O    25.8093  -15.6229
            33  X   Cl   29.6328  -21.1116
BOND        34
            1     8  10 2
            2     6   7 1
            3     9  10 1
            4    11  12 1
            5    12  13 1 #Up
            6    12  14 1
            7    13  15 1
            8    13  16 2
            9    14  17 1
            10   15  18 1
            11   17  19 1
            12   18  20 1
            13   19  21 1
            14   19  22 2
            15   21  23 2
            16   22  24 1
            17   23  25 1
            18   24  25 2
            19    1   2 1
            20   11  26 1
            21    1   3 1
            22   26  27 1
            23   27   3 1
            24    2   4 2
            25   27  28 2
            26    2   5 1
            27   26  29 1 #Up
            28    3   6 1
            29    6  30 1 #Down
            30    4   7 1
            31   30  31 1
            32    4   8 1
            33   30  32 2
            34    5   9 2


entry: C07341
name: --- - Oxamniquine
formula: C14H21N3O3
kcf:
ATOM        20
            1   C8y C    23.8585  -17.0043
            2   C8y C    23.8469  -18.4035
            3   C8x C    22.6459  -16.2989
            4   N1x N    25.0770  -16.3163
            5   C8x C    22.6283  -19.0972
            6   C1x C    25.0537  -19.1089
            7   C8y C    21.4274  -16.9868
            8   C1y C    26.2839  -17.0218
            9   C8y C    21.4215  -18.3919
            10  C1x C    26.2722  -18.4209
            11  N2b N    20.2263  -16.2872 #+
            12  C1b C    27.5024  -16.3339
            13  C1b C    20.2089  -19.0915
            14  O3a O    19.0078  -16.9752
            15  O0  O    20.2322  -14.8820 #-
            16  N1b N    28.7093  -17.0393
            17  O1a O    18.9961  -18.3802
            18  C1c C    29.9219  -16.3513
            19  C1a C    31.1346  -17.0567
            20  C1a C    29.8694  -14.9463
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    7  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 2
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7   9 1
            21    8  10 1


entry: C07342
name: --- - Quinethazone
formula: C10H12ClN3O3S
kcf:
ATOM        18
            1   C8y C    25.3928  -19.8397
            2   C8y C    25.3928  -18.4507
            3   N1x N    26.6008  -20.5341
            4   C8x C    24.1788  -20.5341
            5   C8x C    24.1788  -17.7504
            6   C5x C    26.6008  -17.7504
            7   C1y C    27.8088  -19.8397
            8   C8y C    22.9650  -19.8397
            9   C8y C    22.9650  -18.4507
            10  N1x N    27.8088  -18.4507
            11  O5x O    26.6008  -16.3322
            12  C1b C    29.0343  -20.5341
            13  X   Cl   21.7453  -20.5341
            14  S4a S    21.7453  -17.7504
            15  C1a C    30.2423  -19.8221
            16  N1a N    20.5315  -17.0442
            17  O3c O    21.0450  -18.9642
            18  O3c O    22.4515  -16.5307
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     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    7  10 1
            19    8   9 1


entry: C07343
name: --- - 2-Hydroxyphytanoyl-CoA
formula: C41H74N7O18P3S
kcf:
ATOM        70
            1   N4y N    -1.1586    1.9655
            2   C1y C    -1.3517    1.1552
            3   C8y C    -1.9759    1.9655
            4   C8x C    -1.1586    2.4379
            5   C1y C    -1.4931    0.7138
            6   O2x O    -1.7414    1.4379
            7   C8y C    -1.9759    2.4379
            8   N5x N    -2.3897    1.7276
            9   N5x N    -1.5690    2.6759
            10  C1y C    -1.9724    0.7138
            11  O1a O    -1.2241    0.3345
            12  C1y C    -2.1207    1.1621
            13  C8y C    -2.3897    2.6759
            14  C8x C    -2.7931    1.9655
            15  O2b O    -2.2103    0.3793
            16  C1b C    -2.5586    1.2966
            17  N5x N    -2.7931    2.4379
            18  N1a N    -2.3897    3.1414
            19  P1b P    -2.7103    0.3828
            20  O2b O    -3.1966    0.9966
            21  O1c O    -2.6724    0.8276
            22  O1c O    -3.1655    0.3690
            23  O3b O    -2.7138   -0.0897
            24  P1b P    -3.9483    0.9862
            25  O2c O    -3.9483   -0.0034
            26  O1c O    -3.9414    1.4621
            27  O3b O    -4.4138    0.9966
            28  P1b P    -3.9414   -0.9552
            29  O2b O    -3.4552   -0.9483
            30  O1c O    -3.9517   -1.5103
            31  O3b O    -4.4103   -0.9483
            32  C1b C    -3.0517   -0.7138
            33  C1d C    -2.6483   -0.9483
            34  C1c C    -2.2414   -0.7138
            35  C1a C    -2.6414   -1.3828
            36  C1a C    -2.6552   -0.4655
            37  C5a C    -1.8379   -0.9483
            38  O1a O    -2.2414   -0.2414
            39  N1b N    -1.4310   -0.7138
            40  O5a O    -1.8379   -1.4138
            41  C1b C    -1.0310   -0.9483
            42  C1b C    -0.6207   -0.7138
            43  C5a C    -0.2172   -0.9483
            44  N1b N     0.1897   -0.7138
            45  O5a O    -0.2172   -1.4138
            46  C1b C     0.5931   -0.9483
            47  C1b C     1.0000   -0.7138
            48  S2a S     1.3828   -0.9724
            49  C5a C     1.7966   -0.7586
            50  C1c C     2.1897   -1.0103
            51  O5a O     1.7897   -0.2552
            52  C1c C     2.5966   -0.7793
            53  O1a O     2.1759   -1.4759
            54  C1b C     3.0000   -1.0138
            55  C1a C     2.5966   -0.3138
            56  C1b C     3.4103   -0.7793
            57  C1b C     3.8103   -1.0138
            58  C1c C     4.2172   -0.7793
            59  C1b C     4.6207   -1.0138
            60  C1a C     4.2172   -0.3138
            61  C1b C     5.0276   -0.7793
            62  C1b C     5.4310   -1.0138
            63  C1c C     5.8345   -0.7793
            64  C1b C     6.2448   -1.0138
            65  C1a C     5.8345   -0.3138
            66  C1b C     6.6483   -0.7793
            67  C1b C     7.0517   -1.0138
            68  C1c C     7.4552   -0.7793
            69  C1a C     7.8621   -1.0138
            70  C1a C     7.4552   -0.3138
BOND        72
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1 #Up
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 1 #Down
            60   59  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1 #Down
            65   64  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   68  70 1
            70    7   9 1
            71   10  12 1
            72   14  17 1


entry: C07344
name: --- - 3-Hydroxyquinine
formula: C20H24N2O3
kcf:
ATOM        25
            1   C8y C    -0.7621   -1.2897
            2   C8y C    -0.0448   -0.8793
            3   C8y C    -0.7655   -2.1138
            4   C8x C    -1.4724   -0.8759
            5   C1c C    -0.0414   -0.0552
            6   C8x C     0.6690   -1.2931
            7   C8x C    -1.4724   -2.5276
            8   N5x N    -0.0517   -2.5276
            9   C8y C    -2.1897   -1.2897
            10  C1y C     0.6759    0.3552
            11  O1a O    -0.7552    0.3621
            12  C8x C     0.6655   -2.1207
            13  C8x C    -2.1897   -2.1138
            14  O2a O    -2.9035   -0.8759
            15  N1y N     1.5207    0.8690
            16  C1x C     0.2448    0.9655
            17  C1a C    -2.9035   -0.0517
            18  C1x C     1.5207    1.5966
            19  C1x C     2.4035    0.3966
            20  C1y C     1.0759    1.4586
            21  C1z C     1.0793    2.0414
            22  C1x C     1.9931    1.0483
            23  C2b C     0.7690    2.8069
            24  O1a O     1.6586    2.6310
            25  C2a C     1.2759    3.4586
BOND        28
            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    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   21  24 1
            24   23  25 2
            25    8  12 2
            26    9  13 2
            27   20  21 1
            28   20  22 1


entry: C07345
name: --- - Betaine aldehyde hydrate
formula: C5H12NO. H2O
kcf:
ATOM        8
            1   C1a C     2.4375   -5.6000
            2   N1d N     3.1500   -5.1875 #+
            3   C1b C     3.8667   -5.6000
            4   C4a C     4.5833   -5.1875
            5   O4a O     5.3000   -5.6000
            6   C1a C     3.1458   -4.3583
            7   C1a C     3.3667   -5.9875
            8   O0  O     6.9083   -5.2250
BOND        6
            1     3   4 1
            2     1   2 1
            3     4   5 2
            4     2   6 1
            5     2   3 1
            6     2   7 1


entry: C07346
name: --- - Oxandrolone
formula: C19H30O3
kcf:
ATOM        22
            1   C1y C    26.1861  -17.6636
            2   C1y C    25.0132  -16.9750
            3   C1y C    27.3706  -16.9984
            4   C1x C    26.1861  -19.0231
            5   C1z C    23.8228  -17.6519
            6   C1x C    25.0249  -15.6153
            7   C1z C    27.3706  -15.6387
            8   C1x C    29.7280  -16.9984
            9   C1x C    25.0016  -19.7000
            10  C1y C    23.8170  -19.0114
            11  C1x C    22.6558  -16.9691
            12  C1a C    23.8111  -16.4149
            13  C1x C    26.2035  -14.9501
            14  C1z C    28.5493  -14.9618
            15  C1a C    27.3997  -14.2734
            16  C1x C    29.7280  -15.6387
            17  C1x C    22.6558  -19.6942
            18  O7x O    21.4713  -17.6519
            19  C1a C    29.7922  -14.4017
            20  O1a O    28.5493  -13.5323
            21  C7x C    21.4713  -19.0114
            22  O7x O    20.2925  -19.6942
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1


entry: C07347
name: --- - Thiophene-2-carbonyl-CoA
formula: C26H38N7O17P3S2
kcf:
ATOM        55
            1   N4y N     0.6103    2.8586
            2   C1y C     0.2966    1.5483
            3   C8y C    -0.7103    2.8586
            4   C8x C     0.6103    3.6241
            5   C1y C     0.0690    0.8310
            6   O2x O    -0.3345    2.0035
            7   C8y C    -0.7103    3.6241
            8   N5x N    -1.3793    2.4759
            9   N5x N    -0.0552    4.0069
            10  C1y C    -0.7069    0.8310
            11  O1a O     0.5069    0.2207
            12  C1y C    -0.9483    1.5552
            13  C8y C    -1.3793    3.9966
            14  C8x C    -2.0379    2.8586
            15  O2b O    -1.0897    0.2931
            16  C1b C    -1.6517    1.7759
            17  N5x N    -2.0379    3.6241
            18  N1a N    -1.3828    4.7552
            19  P1b P    -1.9000    0.2966
            20  O2b O    -2.6862    1.2897
            21  O1c O    -1.8414    1.0207
            22  O1c O    -2.6379    0.2759
            23  O3b O    -1.9035   -0.4621
            24  P1b P    -3.9000    1.2724
            25  O2c O    -3.9000   -0.3276
            26  O1c O    -3.8931    2.0448
            27  O3b O    -4.6517    1.2897
            28  P1b P    -3.8931   -1.8655
            29  O2b O    -3.1034   -1.8517
            30  O1c O    -3.9069   -2.7621
            31  O3b O    -4.6483   -1.8517
            32  C1b C    -2.4517   -1.4759
            33  C1d C    -1.7966   -1.8517
            34  C1c C    -1.1414   -1.4759
            35  C1a C    -1.7897   -2.5552
            36  C1a C    -1.8103   -1.0724
            37  C5a C    -0.4897   -1.8517
            38  O1a O    -1.1414   -0.7138
            39  N1b N     0.1724   -1.4759
            40  O5a O    -0.4897   -2.6069
            41  C1b C     0.8207   -1.8517
            42  C1b C     1.4793   -1.4759
            43  C5a C     2.1310   -1.8517
            44  N1b N     2.7897   -1.4759
            45  O5a O     2.1310   -2.6069
            46  C1b C     3.4414   -1.8517
            47  C1b C     4.1034   -1.4759
            48  S2a S     4.7552   -1.8586
            49  C5a C     5.4172   -1.4828
            50  C8y C     6.0724   -1.8655
            51  O5a O     5.4207   -0.7207
            52  C8x C     6.3241   -2.6345
            53  S2x S     6.7310   -1.3897
            54  C8x C     7.1345   -2.6345
            55  C8x C     7.3862   -1.8655
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
            58   54  55 2


entry: C07348
name: --- - 5-Hydroxythiophene-2-carbonyl-CoA
formula: C26H38N7O18P3S2
kcf:
ATOM        56
            1   N4y N     0.4448    2.7655
            2   C1y C     0.1448    1.5103
            3   C8y C    -0.8207    2.7655
            4   C8x C     0.4448    3.4966
            5   C1y C    -0.0759    0.8241
            6   O2x O    -0.4586    1.9448
            7   C8y C    -0.8207    3.4966
            8   N5x N    -1.4621    2.3966
            9   N5x N    -0.1897    3.8621
            10  C1y C    -0.8172    0.8241
            11  O1a O     0.3448    0.2379
            12  C1y C    -1.0483    1.5172
            13  C8y C    -1.4621    3.8621
            14  C8x C    -2.0897    2.7655
            15  O2b O    -1.1828    0.3103
            16  C1b C    -1.7207    1.7310
            17  N5x N    -2.0897    3.4966
            18  N1a N    -1.4621    4.5793
            19  P1b P    -1.9586    0.3138
            20  O2b O    -2.7103    1.2621
            21  O1c O    -1.9035    1.0069
            22  O1c O    -2.6655    0.2931
            23  O3b O    -1.9621   -0.4138
            24  P1b P    -3.8724    1.2448
            25  O2c O    -3.8724   -0.2862
            26  O1c O    -3.8655    1.9862
            27  O3b O    -4.5931    1.2621
            28  P1b P    -3.8655   -1.7586
            29  O2b O    -3.1103   -1.7448
            30  O1c O    -3.8793   -2.6172
            31  O3b O    -4.5897   -1.7448
            32  C1b C    -2.4897   -1.3828
            33  C1d C    -1.8586   -1.7448
            34  C1c C    -1.2345   -1.3828
            35  C1a C    -1.8517   -2.4172
            36  C1a C    -1.8724   -0.9966
            37  C5a C    -0.6069   -1.7448
            38  O1a O    -1.2345   -0.6552
            39  N1b N     0.0241   -1.3828
            40  O5a O    -0.6069   -2.4690
            41  C1b C     0.6448   -1.7448
            42  C1b C     1.2759   -1.3828
            43  C5a C     1.9000   -1.7448
            44  N1b N     2.5276   -1.3828
            45  O5a O     1.9000   -2.4690
            46  C1b C     3.1552   -1.7448
            47  C1b C     3.7862   -1.3828
            48  S2a S     4.4138   -1.7483
            49  C5a C     5.0586   -1.4379
            50  C8y C     5.6724   -1.7552
            51  O5a O     5.0483   -0.6621
            52  S2x S     6.3035   -1.3035
            53  C8x C     5.9138   -2.4966
            54  C8y C     6.9310   -1.7552
            55  C8x C     6.6897   -2.4966
            56  O1a O     7.6828   -1.5138
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   54  55 2


entry: C07349
name: --- - 3'-Demethylstaurosporine
formula: C27H24N4O3
kcf:
ATOM        34
            1   C8y C     0.3931    0.2931
            2   C8y C    -0.4310    0.2931
            3   C8y C     0.7690    1.0241
            4   N4y N     0.8000   -0.4172
            5   C8y C    -0.8793    1.0241
            6   N4y N    -0.8448   -0.4138
            7   C8y C     0.3552    1.7414
            8   C8y C     1.5724    0.8931
            9   C8y C     1.7000    0.0897
            10  C1z C     0.7966   -1.3655
            11  C8y C    -0.4690    1.7414
            12  C8y C    -1.7172    0.8207
            13  C8y C    -1.7759   -0.0379
            14  C1y C    -0.6345   -1.3655
            15  C1x C     0.6069    2.5207
            16  C8x C     2.2103    1.4103
            17  C8x C     2.4655   -0.2069
            18  O2x O     0.0828   -0.9517
            19  C1y C     0.7966   -2.1897
            20  C1a C     1.4517   -1.8621
            21  C5x C    -0.7276    2.5207
            22  C8x C    -2.4241    1.2966
            23  C8x C    -2.5483   -0.4138
            24  C1x C    -0.6345   -2.1897
            25  N1x N    -0.0586    3.0103
            26  C8x C     2.9724    1.1172
            27  C8x C     3.1000    0.3103
            28  C1y C     0.0828   -2.6000
            29  O1a O     1.5103   -2.6000
            30  O5x O    -1.5103    2.7828
            31  C8x C    -3.2000    0.9241
            32  C8x C    -3.2586    0.0655
            33  N1b N     0.0828   -3.4276
            34  C1a C    -0.6310   -3.8414
BOND        41
            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    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   10  20 1 #Down
            20   11  21 1
            21   12  22 1
            22   13  23 1
            23   14  24 1
            24   15  25 1
            25   16  26 2
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Up
            29   21  30 2
            30   22  31 2
            31   23  32 2
            32   28  33 1 #Up
            33   33  34 1
            34    7  11 2
            35    8   9 2
            36   12  13 2
            37   14  18 1
            38   21  25 1
            39   24  28 1
            40   26  27 1
            41   31  32 1


entry: C07350
name: --- - 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
formula: C11H14O4
kcf:
ATOM        15
            1   C8y C    -0.2379   -0.0276
            2   C5a C     0.4759   -0.4379
            3   C8y C    -0.2379    0.7966
            4   C8y C    -0.9517   -0.4414
            5   C1b C     1.1897   -0.0276
            6   O5a O     0.4793   -1.2621
            7   C8x C    -0.9517    1.2103
            8   O1a O     0.4759    1.2103
            9   C8x C    -1.6655   -0.0310
            10  O1a O    -0.9483   -1.2655
            11  C1c C     1.9035   -0.4379
            12  C8y C    -1.6655    0.7966
            13  C1a C     2.6138   -0.0276
            14  C1a C     1.9035   -1.2621
            15  O1a O    -2.3828    1.2069
BOND        15
            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     4  10 1
            10    5  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    9  12 1


entry: C07354
formula: C18H32O4
name:
--- 
- (7S,8S)-DiHODE
- (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid
- (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate

kcf:
ATOM        22
            1   C1c C    -1.0759    0.1379
            2   C1c C    -0.4069   -0.2448
            3   C1b C    -1.7483   -0.2483
            4   O1a O    -1.0793    0.9138
            5   C2b C     0.2621    0.1414
            6   O1a O    -0.4069   -1.0207
            7   C1b C    -2.4172    0.1345
            8   C2b C     1.0379    0.1414
            9   C1b C    -3.0862   -0.2517
            10  C1b C     1.7103   -0.2414
            11  C1b C    -3.7586    0.1310
            12  C2b C     2.3793    0.1448
            13  C1b C    -4.4276   -0.2586
            14  C2b C     3.1552    0.1448
            15  C6a C    -5.0966    0.1276
            16  C1b C     3.8241   -0.2379
            17  O6a O    -5.7690   -0.2621
            18  O6a O    -5.1000    0.9034
            19  C1b C     4.4931    0.1517
            20  C1b C     5.1655   -0.2345
            21  C1b C     5.8345    0.1552
            22  C1a C     6.5069   -0.2310
BOND        21
            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     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1


entry: C07355
formula: C18H34O4
name:
--- 
- (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid
- (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid
- (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate

kcf:
ATOM        22
            1   C1c C    -1.0586    0.1414
            2   C1c C    -0.3828   -0.2448
            3   C1b C    -1.7345   -0.2483
            4   O1a O    -1.0586    0.9241
            5   C2b C     0.2931    0.1483
            6   O1a O    -0.3793   -1.0276
            7   C1b C    -2.4103    0.1379
            8   C2b C     1.0759    0.1483
            9   C1b C    -3.0862   -0.2517
            10  C1b C     1.7517   -0.2448
            11  C1b C    -3.7621    0.1345
            12  C1b C     2.4310    0.1483
            13  C1b C    -4.4379   -0.2552
            14  C1b C     3.1069   -0.2448
            15  C6a C    -5.1138    0.1310
            16  C1b C     3.7828    0.1483
            17  O6a O    -5.7897   -0.2621
            18  O6a O    -5.1172    0.9138
            19  C1b C     4.4586   -0.2448
            20  C1b C     5.1345    0.1483
            21  C1b C     5.8103   -0.2448
            22  C1a C     6.4862    0.1483
BOND        21
            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     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1


entry: C07356
name: --- - Oxaprozin
formula: C18H15NO3
kcf:
ATOM        22
            1   C8y C    25.9105  -17.0180
            2   C1b C    27.3066  -17.0180
            3   N5x N    25.0727  -15.9011
            4   C8y C    23.7231  -16.3199
            5   C8y C    23.7231  -17.7161
            6   O2x O    25.0727  -18.1350
            7   C8x C    20.0931  -14.2257
            8   C8x C    20.0931  -15.6218
            9   C8x C    21.3031  -16.3199
            10  C8y C    22.5130  -15.6218
            11  C8x C    22.5130  -14.2257
            12  C8x C    21.3031  -13.4810
            13  C8x C    20.0931  -18.4142
            14  C8x C    20.0931  -19.8104
            15  C8x C    21.3031  -20.5085
            16  C8x C    22.5130  -19.8104
            17  C8y C    22.5130  -18.4142
            18  C8x C    21.3031  -17.7161
            19  C1b C    28.0047  -15.8079
            20  C6a C    29.4009  -15.8079
            21  O6a O    30.0990  -14.5979
            22  O6a O    30.0990  -17.0180
BOND        24
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            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   10   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   17   5 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2


entry: C07357
formula: C18H30O4
name:
--- 
- (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid
- (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate

kcf:
ATOM        22
            1   C1c C    -1.0828    0.1207
            2   C1c C    -0.4172   -0.2586
            3   C1b C    -1.7483   -0.2655
            4   O1a O    -1.0828    0.8897
            5   C2b C     0.2448    0.1241
            6   O1a O    -0.4172   -1.0276
            7   C1b C    -2.4103    0.1172
            8   C2b C     1.0138    0.1241
            9   C1b C    -3.0759   -0.2690
            10  C1b C     1.6793   -0.2552
            11  C1b C    -3.7379    0.1138
            12  C2b C     2.3448    0.1276
            13  C1b C    -4.4034   -0.2724
            14  C2b C     3.1138    0.1276
            15  C6a C    -5.0690    0.1103
            16  C1b C     3.7759   -0.2517
            17  O6a O    -5.7310   -0.2759
            18  O6a O    -5.0690    0.8793
            19  C2b C     4.4414    0.1310
            20  C2b C     5.2103    0.1310
            21  C1b C     5.8793   -0.2517
            22  C1a C     6.5448    0.1345
BOND        21
            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     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1


entry: C07359
name: --- - Oxazepam
formula: C15H11ClN2O2
kcf:
ATOM        20
            1   C8y C    24.7274  -15.7150
            2   C2y C    25.4100  -16.6366
            3   C8y C    24.7391  -14.3208
            4   C8x C    23.5258  -16.4267
            5   C8y C    25.4100  -17.9783
            6   N2x N    26.9676  -16.6366
            7   N1x N    26.2209  -13.3933
            8   C8x C    23.5258  -13.6208
            9   C8y C    22.3124  -15.7209
            10  C8x C    24.2549  -18.6375
            11  C8x C    26.5709  -18.6375
            12  C1y C    27.7317  -15.7326
            13  C5x C    27.7317  -14.3149
            14  C8x C    22.3124  -14.3208
            15  X   Cl   21.0933  -16.4267
            16  C8x C    24.2492  -19.9792
            17  C8x C    26.5709  -19.9792
            18  O1a O    29.0443  -16.2108
            19  O5x O    28.9509  -13.6325
            20  C8x C    25.4100  -20.6559
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   16  20 2
            20    9  14 2
            21   12  13 1
            22   17  20 1


entry: C07360
name: --- - Oxybutynin
formula: C22H31NO3
kcf:
ATOM        26
            1   C1d C    22.2631  -17.3083
            2   C8y C    20.9006  -17.2850
            3   C1y C    22.2631  -15.9049
            4   C7a C    22.2572  -18.7814
            5   O1a O    23.7538  -17.2791
            6   C8x C    20.2542  -16.0971
            7   C8x C    20.2078  -18.4494
            8   C1x C    21.0345  -15.2005
            9   C1x C    23.4741  -15.2005
            10  O7a O    23.4800  -19.4859
            11  O7a O    21.0404  -19.4859
            12  C8x C    18.8976  -16.0681
            13  C8x C    18.8453  -18.4961
            14  C1x C    21.0345  -13.7914
            15  C1x C    23.4741  -13.7914
            16  C1b C    24.6911  -18.7871
            17  C8x C    18.1932  -17.2267
            18  C1x C    22.2631  -13.0869
            19  C3b C    25.9139  -19.4918
            20  C3b C    27.1309  -20.1962
            21  C1b C    28.3535  -20.9009
            22  N1c N    29.5646  -20.2021
            23  C1b C    30.7874  -20.9066
            24  C1b C    29.5705  -18.7930
            25  C1a C    32.0044  -20.2079
            26  C1a C    30.7874  -18.0943
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 3
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   13  17 1
            27   15  18 1


entry: C07361
name: --- - Piperacillin sodium - Pipracil
formula: C23H26N5O7S. Na
kcf:
ATOM        37
            1   C1y C    30.0747  -16.2524
            2   C5x C    30.0747  -17.6518
            3   N1y N    31.4741  -17.6518
            4   C1y C    31.4741  -16.2524
            5   C1y C    32.8037  -18.0716
            6   C1z C    33.6432  -16.9522
            7   S2x S    32.8037  -15.8327
            8   C1a C    34.6228  -17.9317
            9   C1a C    34.6228  -15.9725
            10  C6a C    33.2934  -19.4709
            11  O0  O    34.6927  -19.4709 #-
            12  O6a O    32.4538  -20.5904
            13  N1b N    28.8853  -15.5528
            14  C5a C    27.6959  -16.2524
            15  O5x O    28.8853  -18.3515
            16  O5a O    27.6959  -17.6518
            17  C1c C    26.4365  -15.5528
            18  C8y C    26.4365  -14.1533
            19  C8x C    27.6959  -13.4537
            20  C8x C    27.6959  -12.0543
            21  C8x C    26.4365  -11.3545
            22  C8x C    25.2469  -12.0543
            23  C8x C    25.2469  -13.4537
            24  N1b N    25.2469  -16.2524
            25  C5a C    24.0575  -15.5528
            26  O5a O    24.0575  -14.1533
            27  N1y N    22.8124  -16.2645
            28  C5x C    21.5974  -15.5630
            29  C5x C    20.3823  -16.2645
            30  N1y N    20.3823  -17.6675
            31  C1x C    21.5974  -18.3690
            32  C1x C    22.8124  -17.6675
            33  C1b C    19.1652  -18.3701
            34  C1a C    17.9849  -17.6886
            35  O5x O    19.1841  -15.5728
            36  O5x O    21.5972  -14.1819
            37  Z   Na   36.2464  -19.4433 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1 #Up
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2


entry: C07362
name: --- - Pipobroman
formula: C10H16Br2N2O2
kcf:
ATOM        16
            1   N1y N    23.3598  -18.4843
            2   C5a C    22.1438  -17.7885
            3   C1x C    23.3598  -19.8757
            4   C1x C    24.5817  -17.7885
            5   C1b C    20.9159  -18.4843
            6   O5a O    22.1438  -16.3736
            7   C1x C    24.5817  -20.5715
            8   C1x C    25.7743  -18.4843
            9   C1b C    19.7056  -17.7885
            10  N1y N    25.7743  -19.8757
            11  X   Br   18.5013  -18.4843
            12  C5a C    26.9962  -20.5715
            13  C1b C    28.2124  -19.8757
            14  O5a O    26.9962  -21.9864
            15  C1b C    29.4227  -20.5715
            16  X   Br   30.6504  -19.8757
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     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16    8  10 1


entry: C07363
name: --- - Oxymetazoline - Afrin
formula: C16H24N2O
kcf:
ATOM        19
            1   C8y C    25.1363  -17.5884
            2   C8y C    23.9100  -18.2892
            3   C8y C    25.1422  -16.1810
            4   C1b C    26.3568  -18.3009
            5   C8y C    22.7011  -17.5826
            6   C1a C    23.9100  -19.7025
            7   C8x C    23.9216  -15.4685
            8   C1a C    26.3685  -15.4802
            9   C2y C    27.5832  -17.5943
            10  C8y C    22.7011  -16.1693
            11  O1a O    21.4748  -18.2892
            12  N1x N    28.8738  -18.1840
            13  N2x N    27.7410  -16.1984
            14  C1d C    21.4805  -15.4626
            15  C1x C    29.8258  -17.1330
            16  C1x C    29.1250  -15.9065
            17  C1a C    20.3358  -14.7503
            18  C1a C    20.7680  -16.5956
            19  C1a C    22.1288  -14.3238
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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19    7  10 2
            20   15  16 1


entry: C07364
name: --- - Plicamycin
formula: C52H76O24
kcf:
ATOM        76
            1   C1y C    21.1380  -28.7929
            2   O2x O    19.9285  -28.1468
            3   C1y C    18.7614  -28.8731
            4   C1y C    18.7368  -30.2470
            5   C1z C    20.0163  -30.8930
            6   C1x C    21.1146  -30.1667
            7   C1y C    23.3977  -24.5868
            8   O2x O    22.2006  -23.9472
            9   C1y C    21.0334  -24.6733
            10  C1y C    21.0086  -26.0471
            11  C1y C    22.2756  -26.6868
            12  C1x C    23.3741  -25.9607
            13  O2a O    22.3208  -28.0570
            14  C1y C    25.6633  -20.3904
            15  O2x O    24.4487  -19.7227
            16  C1y C    23.2731  -20.4349
            17  C1y C    23.2332  -21.8092
            18  C1y C    24.5165  -22.4768
            19  C1x C    25.6922  -21.7646
            20  C1y C    14.8598  -19.1318
            21  O2x O    13.6777  -18.4493
            22  C1y C    12.4872  -19.1366
            23  C1y C    12.4873  -20.5112
            24  C1y C    13.6694  -21.1937
            25  C1x C    14.8598  -20.5064
            26  C1y C    14.8763  -14.9984
            27  C1y C    14.8763  -16.3731
            28  C1y C    16.0667  -17.0603
            29  C1x C    17.2572  -16.3731
            30  C1y C    17.2572  -14.9984
            31  O2x O    16.0667  -14.3112
            32  C8y C    19.6380  -16.3731
            33  C8y C    19.6380  -14.9984
            34  O2a O    18.4477  -14.3112
            35  C8y C    20.8286  -17.0603
            36  C8y C    22.0190  -16.3731
            37  C8y C    22.0190  -14.9984
            38  C8x C    20.8286  -14.3112
            39  C8y C    23.2094  -17.0603
            40  C8y C    24.3999  -16.3731
            41  C8y C    24.3999  -14.9984
            42  C8x C    23.2094  -14.3112
            43  C5x C    25.5903  -17.0603
            44  C1y C    26.7808  -16.3731
            45  C1y C    26.7808  -14.9984
            46  C1x C    25.5903  -14.3112
            47  C1a C    13.6859  -14.3112
            48  O2a O    16.0667  -18.4348
            49  O1a O    13.6859  -17.0603
            50  O5a O    29.1616  -16.3731
            51  C5a C    29.1616  -14.9984
            52  C1c C    27.9712  -14.3112
            53  O1a O    31.5426  -16.3731
            54  C1c C    31.5426  -14.9984
            55  C1c C    30.3521  -14.3112
            56  O2a O    26.8496  -19.6721
            57  O2a O    27.9712  -12.9369
            58  O5x O    25.5903  -18.4350
            59  O1a O    23.2094  -18.4349
            60  O1a O    20.8286  -18.4347
            61  O1a O    30.3521  -12.9365
            62  C1a C    32.7076  -14.3254
            63  C1a C    26.8053  -12.2635
            64  C1a C    22.0737  -19.7361
            65  O2a O    24.5617  -23.8632
            66  O1a O    13.6692  -22.5585
            67  C1a C    11.2782  -18.4387
            68  O1a O    11.2908  -21.2021
            69  O1a O    22.0718  -22.4916
            70  C1a C    19.8500  -24.0410
            71  C1a C    17.5780  -28.2408
            72  C1a C    19.0443  -32.0712
            73  O1a O    20.9884  -32.0712
            74  O1a O    17.6260  -30.9816
            75  O1a O    19.8918  -26.7852
            76  C1a C    18.4332  -17.0688
BOND        83
            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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   11  13 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   32  33 2
            33   33  34 1
            34   32  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 2
            38   33  38 1
            39   36  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1
            44   40  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   41  46 1
            49   30  34 1 #Up
            50   26  47 1 #Up
            51   28  48 1 #Up
            52   27  49 1 #Down
            53   50  51 2
            54   51  52 1
            55   45  52 1
            56   54  55 1
            57   51  55 1
            58   44  56 1 #Down
            59   52  57 1 #Down
            60   43  58 2
            61   39  59 1
            62   35  60 1
            63   54  53 1 #Up
            64   55  61 1 #Up
            65   54  62 1
            66   57  63 1
            67   20  48 1 #Up
            68   14  56 1 #Up
            69   16  64 1 #Up
            70   18  65 1 #Up
            71   24  66 1 #Up
            72   22  67 1 #Up
            73   23  68 1 #Down
            74   17  69 1 #Down
            75    7  65 1 #Up
            76    1  13 1 #Up
            77    9  70 1 #Up
            78    3  71 1 #Up
            79    5  72 1 #Up
            80    5  73 1 #Down
            81    4  74 1 #Down
            82   10  75 1 #Down
            83   32  76 1


entry: C07366
name: --- - Prazepam
formula: C19H17ClN2O
kcf:
ATOM        23
            1   C8y C    22.4153  -17.7133
            2   C8y C    22.3685  -18.9881
            3   N1y N    23.8830  -16.8420
            4   C8x C    21.3335  -17.0408
            5   C2y C    23.0351  -19.9471
            6   C8x C    21.2575  -19.5962
            7   C1b C    23.8830  -15.1345
            8   C5x C    25.2924  -17.6782
            9   C8x C    20.1290  -17.6431
            10  C8y C    23.0293  -21.2453
            11  N2x N    24.6550  -19.9471
            12  C8y C    20.1698  -18.9296
            13  C1y C    25.3567  -14.2865
            14  C1x C    25.2924  -18.9822
            15  O5x O    26.4970  -16.9999
            16  C8x C    24.1345  -21.8768
            17  C8x C    21.9299  -21.8768
            18  X   Cl   19.0412  -19.5319
            19  C1x C    27.0583  -14.2865
            20  C1x C    26.2046  -12.8071
            21  C8x C    24.1345  -23.1634
            22  C8x C    21.9299  -23.1634
            23  C8x C    23.0293  -23.8007
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 2
            15   10  16 2
            16   10  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 1
            20   16  21 1
            21   17  22 2
            22   21  23 2
            23    9  12 1
            24   11  14 1
            25   19  20 1
            26   22  23 1


entry: C07367
name: --- - Praziquantel
formula: C19H24N2O2
kcf:
ATOM        23
            1   C1y C    22.4269  -20.0464
            2   C8y C    21.1928  -20.8361
            3   N1y N    23.6434  -20.7833
            4   C1x C    22.4094  -18.6546
            5   C8y C    21.2162  -22.1110
            6   C8x C    19.9120  -20.0640
            7   C5x C    24.8539  -20.0172
            8   C1x C    23.6550  -22.0993
            9   N1y N    23.6317  -17.8650
            10  C1x C    22.4269  -22.8362
            11  C8x C    20.0875  -22.9297
            12  C8x C    18.8009  -20.7776
            13  C1x C    24.8364  -18.6253
            14  O5x O    25.9828  -20.6899
            15  C5a C    23.6258  -16.4673
            16  C8x C    18.8184  -22.1578
            17  C1y C    24.8307  -15.7654
            18  O5a O    22.4094  -15.7712
            19  C1x C    26.0411  -16.4613
            20  C1x C    24.8830  -14.3618
            21  C1x C    27.2460  -15.7537
            22  C1x C    26.0296  -13.6600
            23  C1x C    27.2460  -14.3618
BOND        26
            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    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23    8  10 1
            24    9  13 1
            25   12  16 1
            26   22  23 1


entry: C07368
name: --- - Prazosin
formula: C19H21N5O4
kcf:
ATOM        28
            1   C8y C    26.0190  -20.0449
            2   C8y C    26.0190  -18.6377
            3   C8x C    27.2449  -20.7512
            4   C8y C    24.8104  -20.7512
            5   N5x N    24.8104  -17.9547
            6   C8x C    27.2449  -17.9547
            7   C8y C    28.4477  -20.0449
            8   N5x N    23.6019  -20.0449
            9   N1a N    24.8104  -22.1525
            10  C8y C    23.6019  -18.6377
            11  C8y C    28.4477  -18.6377
            12  O2a O    29.6796  -20.7512
            13  N1y N    22.3934  -17.9547
            14  O2a O    29.6796  -17.9547
            15  C1a C    30.8822  -20.0390
            16  C1x C    22.3934  -16.5595
            17  C1x C    21.1731  -18.6377
            18  C1a C    30.8822  -18.6494
            19  C1x C    21.1731  -15.8529
            20  C1x C    19.9646  -17.9547
            21  N1y N    19.9646  -16.5595
            22  C5a C    18.7386  -15.8529
            23  C8y C    17.5243  -16.5595
            24  O5a O    18.7386  -14.4460
            25  C8x C    17.1507  -17.8906
            26  O2x O    16.3683  -15.7771
            27  C8x C    15.7202  -17.9314
            28  C8x C    15.2590  -16.6353
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 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 2


entry: C07369
name: --- - Prednisolone
formula: C21H28O5
kcf:
ATOM        26
            1   C2x C    18.8829  -19.7684
            2   C5x C    18.8829  -21.1314
            3   C2x C    20.0633  -21.8129
            4   C2y C    21.2437  -21.1314
            5   C1z C    21.2437  -19.7684
            6   C2x C    20.0633  -19.0868
            7   C1x C    22.4241  -21.8129
            8   C1x C    23.6045  -21.1314
            9   C1y C    23.6045  -19.7684
            10  C1y C    22.4241  -19.0868
            11  C1y C    24.7850  -19.0868
            12  C1z C    24.7850  -17.7238
            13  C1x C    23.6045  -17.0423
            14  C1y C    22.4241  -17.7238
            15  C1x C    27.1457  -19.0868
            16  C1x C    27.1457  -17.7238
            17  C1z C    25.9654  -17.0423
            18  O5x O    17.7025  -21.8129
            19  C1a C    21.2437  -18.4053
            20  O1a O    21.2457  -17.0435
            21  C1a C    24.7850  -16.3608
            22  C5a C    25.9654  -15.4748
            23  O1a O    27.1457  -16.3608
            24  C1b C    27.1497  -14.7911
            25  O5a O    24.7889  -14.7955
            26  O1a O    28.3156  -15.4643
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 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   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1


entry: C07370
name: --- - Prednisone
formula: C21H26O5
kcf:
ATOM        26
            1   C2x C    17.8329  -19.7684
            2   C5x C    17.8329  -21.1314
            3   C2x C    19.0133  -21.8129
            4   C2y C    20.1937  -21.1314
            5   C1z C    20.1937  -19.7684
            6   C2x C    19.0133  -19.0868
            7   C1x C    21.3741  -21.8129
            8   C1x C    22.5545  -21.1314
            9   C1y C    22.5545  -19.7684
            10  C1y C    21.3741  -19.0868
            11  C1y C    23.7350  -19.0868
            12  C1z C    23.7350  -17.7238
            13  C1x C    22.5545  -17.0423
            14  C5x C    21.3741  -17.7238
            15  C1x C    26.0957  -19.0868
            16  C1x C    26.0957  -17.7238
            17  C1z C    24.9154  -17.0423
            18  O5x O    16.6525  -21.8129
            19  C1a C    20.1937  -18.4053
            20  O5x O    20.1957  -17.0435
            21  C1a C    23.7350  -16.3608
            22  C5a C    24.9154  -15.4748
            23  O1a O    26.0957  -16.3608
            24  C1b C    26.0997  -14.7911
            25  O5a O    23.7389  -14.7955
            26  O1a O    27.2656  -15.4643
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 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 2
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1


entry: C07371
name: --- - Primidone - 5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione
formula: C12H14N2O2
kcf:
ATOM        16
            1   C1z C    22.4914  -18.6613
            2   C8y C    23.6964  -17.9536
            3   C5x C    21.2571  -17.9768
            4   C5x C    22.4914  -20.0653
            5   C1b C    23.6964  -19.3574
            6   C8x C    24.9073  -18.6379
            7   C8x C    23.7489  -16.5496
            8   N1x N    20.0522  -18.6613
            9   O5x O    21.2571  -16.5554
            10  N1x N    21.2571  -20.7673
            11  O5x O    23.6847  -20.7673
            12  C1a C    25.0946  -19.3574
            13  C8x C    26.1124  -17.9302
            14  C8x C    24.8839  -15.8417
            15  C1x C    20.0522  -20.0653
            16  C8x C    26.1007  -16.5320
BOND        17
            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   13  16 2
            16   10  15 1
            17   14  16 1


entry: C07372
name: --- - Probenecid
formula: C13H19NO4S
kcf:
ATOM        19
            1   C8y C    23.5954  -17.3956
            2   S4a S    22.3946  -16.6962
            3   C8x C    23.5954  -18.7944
            4   C8x C    24.8135  -16.6962
            5   N1c N    21.1824  -17.3897
            6   O3c O    21.3922  -15.6995
            7   O3c O    23.3797  -15.6995
            8   C8x C    24.8135  -19.4996
            9   C8x C    26.0257  -17.3956
            10  C1b C    19.9702  -16.6904
            11  C1b C    21.1824  -18.7827
            12  C8y C    26.0257  -18.7944
            13  C1b C    18.7578  -17.3782
            14  C1b C    19.9702  -19.4762
            15  C6a C    27.2439  -19.4996
            16  C1a C    17.5456  -16.6845
            17  C1a C    19.9702  -20.8750
            18  O6a O    27.2439  -20.8984
            19  O6a O    28.4561  -18.7944
BOND        19
            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    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19    9  12 1


entry: C07373
name: --- - Probucol
formula: C31H48O2S2
kcf:
ATOM        35
            1   C1d C    29.1424  -20.4730
            2   C8y C    27.9303  -19.7622
            3   C1a C    30.3426  -21.1839
            4   C1a C    28.4373  -21.6849
            5   C1a C    29.8357  -19.2669
            6   C8y C    27.9420  -18.3578
            7   C8x C    26.7301  -20.4555
            8   C8y C    26.7359  -17.6587
            9   O1a O    29.1541  -17.6645
            10  C8y C    25.5240  -19.7505
            11  C1d C    26.7418  -16.2603
            12  C8x C    25.5240  -18.3520
            13  S2a S    24.3178  -20.4497
            14  C1a C    26.7359  -14.8619
            15  C1a C    28.1343  -16.2660
            16  C1a C    25.3317  -16.2660
            17  C1d C    23.1057  -19.7446
            18  S2a S    21.8939  -20.4381
            19  C1a C    24.0965  -18.7483
            20  C1a C    22.1095  -18.7483
            21  C8y C    20.6877  -19.7388
            22  C8x C    20.6936  -18.3230
            23  C8x C    19.4641  -20.4321
            24  C8y C    19.4699  -17.6238
            25  C8y C    18.2637  -19.7329
            26  C1d C    19.4699  -16.2253
            27  C8y C    18.2637  -18.3230
            28  C1d C    17.0519  -20.4321
            29  C1a C    19.4582  -14.8269
            30  C1a C    20.8683  -16.2311
            31  C1a C    18.0657  -16.2370
            32  O1a O    17.0459  -17.6238
            33  C1a C    15.8340  -21.1314
            34  C1a C    17.7452  -21.6442
            35  C1a C    16.3410  -19.2202
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 2
            7     6   8 2
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   10  12 2
            36   25  27 2


entry: C07375
name: --- - Procaine
formula: C13H20N2O2
kcf:
ATOM        17
            1   C8y C    20.6098  -17.9086
            2   C7a C    21.8228  -18.6025
            3   C8x C    20.6098  -16.5030
            4   C8x C    19.3969  -18.6084
            5   O7a O    23.0359  -17.9086
            6   O7a O    21.8228  -20.0079
            7   C8x C    19.3969  -15.7974
            8   C8x C    18.1897  -17.9143
            9   C1b C    24.2488  -18.5967
            10  C8y C    18.1838  -16.5030
            11  C1b C    25.4620  -17.9026
            12  N1a N    16.9649  -15.8031
            13  N1c N    26.6749  -18.5908
            14  C1b C    27.8764  -17.8910
            15  C1b C    26.6749  -19.9905
            16  C1a C    29.0893  -18.5850
            17  C1a C    27.8880  -20.6960
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     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 2


entry: C07378
name: --- - Procyclidine
formula: C19H29NO
kcf:
ATOM        21
            1   C1d C    21.9509  -18.9700
            2   C8y C    20.7436  -19.6640
            3   C1y C    21.9451  -17.5585
            4   C1b C    23.1582  -19.6582
            5   O1a O    22.0092  -20.3698
            6   C8x C    20.7436  -21.0697
            7   C8x C    19.5305  -18.9700
            8   C1x C    23.1582  -16.8586
            9   C1x C    20.7261  -16.8703
            10  C1b C    24.3714  -18.9526
            11  C8x C    19.5305  -21.7753
            12  C8x C    18.3173  -19.6640
            13  C1x C    23.1525  -15.4588
            14  C1x C    20.7261  -15.4648
            15  N1y N    25.5845  -19.6523
            16  C8x C    18.3173  -21.0697
            17  C1x C    21.9392  -14.7589
            18  C1x C    25.7362  -21.0464
            19  C1x C    26.8619  -19.0925
            20  C1x C    27.1068  -21.3322
            21  C1x C    27.7950  -20.1190
BOND        23
            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   20  21 1


entry: C07379
name: --- - Promazine
formula: C17H20N2S
kcf:
ATOM        20
            1   N1y N    25.3564  -19.7692
            2   C8y C    26.5664  -20.4706
            3   C8y C    24.1463  -20.4706
            4   C1b C    25.3506  -18.3722
            5   C8y C    26.5664  -21.8678
            6   C8x C    27.7822  -19.7692
            7   C8y C    24.1463  -21.8678
            8   C8x C    22.9306  -19.7692
            9   C1b C    26.5606  -17.6766
            10  S2x S    25.3564  -22.5810
            11  C8x C    27.7822  -22.5810
            12  C8x C    28.9922  -20.4706
            13  C8x C    22.9306  -22.5810
            14  C8x C    21.7205  -20.4706
            15  C1b C    26.5606  -16.2854
            16  C8x C    28.9922  -21.8678
            17  C8x C    21.7205  -21.8678
            18  N1c N    27.7706  -15.5839
            19  C1a C    27.7706  -14.1927
            20  C1a C    28.9805  -16.2854
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21   12  16 1
            22   14  17 1


entry: C07381
name: --- - Propafenone
formula: C21H27NO3
kcf:
ATOM        25
            1   C8y C    28.3327  -18.7715
            2   C8y C    28.3386  -20.1803
            3   O2a O    27.1158  -18.0785
            4   C8x C    29.5555  -18.0728
            5   C5a C    27.1274  -20.8849
            6   C8x C    29.5555  -20.8790
            7   C1b C    27.0574  -16.6811
            8   C8x C    30.7664  -18.7715
            9   C1b C    25.9222  -20.1862
            10  O5a O    27.1333  -22.2823
            11  C8x C    30.7605  -20.1746
            12  C1c C    25.9222  -15.9767
            13  C1b C    24.7170  -20.8907
            14  C1b C    24.7170  -16.6870
            15  O1a O    25.9164  -14.5793
            16  C8y C    23.5001  -20.1979
            17  N1b N    23.5060  -15.9883
            18  C8x C    23.5001  -18.7946
            19  C8x C    22.3007  -20.9023
            20  C1b C    22.3007  -16.6928
            21  C8x C    22.2834  -18.1077
            22  C8x C    21.0781  -20.2153
            23  C1b C    21.0839  -15.9941
            24  C8x C    21.0665  -18.8062
            25  C1a C    19.8729  -16.6987
BOND        26
            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     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  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 2
            18   16  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    8  11 2
            26   22  24 1


entry: C07383
name: --- - Proparacaine
formula: C16H26N2O3
kcf:
ATOM        21
            1   C8y C    24.7324  -18.0951
            2   C8x C    23.5001  -18.7842
            3   C8x C    24.7383  -16.6876
            4   C7a C    25.9414  -18.7959
            5   C8y C    22.3029  -18.0774
            6   C8x C    23.5235  -15.9751
            7   O7a O    27.1503  -18.1067
            8   O7a O    25.9997  -20.2033
            9   C8y C    22.3088  -16.6817
            10  N1a N    21.0823  -18.7666
            11  C1b C    28.3651  -18.8076
            12  O2a O    21.0999  -15.9692
            13  C1b C    29.5798  -18.1125
            14  C1b C    19.8852  -16.6643
            15  N1c N    30.7945  -18.8133
            16  C1b C    18.6763  -15.9692
            17  C1b C    32.0034  -18.1184
            18  C1b C    30.7888  -20.2150
            19  C1a C    17.4731  -16.6643
            20  C1a C    33.2124  -18.8193
            21  C1a C    31.9918  -20.9275
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 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   9 2


entry: C07384
name: --- - Propiomazine hydrochloride - Largon
formula: C20H24N2OS. HCl
kcf:
ATOM        25
            1   C8y C    24.0150  -19.8174
            2   N1y N    22.7982  -19.1095
            3   C8y C    24.0150  -21.2213
            4   C8x C    25.2199  -19.1212
            5   C8y C    21.5874  -19.8174
            6   C1b C    22.7982  -17.7116
            7   S2x S    22.7982  -21.9232
            8   C8x C    25.2199  -21.9173
            9   C8y C    26.4307  -19.8174
            10  C8y C    21.5874  -21.2213
            11  C8x C    20.3765  -19.1212
            12  C1c C    24.0090  -17.0097
            13  C8x C    26.4365  -21.2213
            14  C5a C    27.6415  -19.1095
            15  C8x C    20.3765  -21.9232
            16  C8x C    19.1657  -19.8232
            17  N1c N    24.0033  -15.6117
            18  C1a C    25.2199  -17.7116
            19  C1b C    28.8523  -19.8057
            20  O5a O    27.6356  -17.7116
            21  C8x C    19.1657  -21.2271
            22  C1a C    22.7865  -14.9156
            23  C1a C    25.2139  -14.9039
            24  C1a C    30.0632  -19.1038
            25  X   Cl   29.9682  -21.5689
BOND        26
            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    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1


entry: C07391
name: --- - Pyrimethamine
formula: C12H13ClN4
kcf:
ATOM        17
            1   C8y C    26.0400  -18.0659
            2   C8y C    24.8327  -18.7949
            3   C8y C    27.2938  -18.7892
            4   C8y C    26.0691  -16.6428
            5   C8x C    24.8794  -20.2063
            6   C8x C    23.5787  -18.0776
            7   N5x N    28.5420  -18.0717
            8   C1b C    27.2938  -20.2356
            9   N5x N    27.2938  -15.8846
            10  N1a N    25.0776  -16.0713
            11  C8x C    23.5728  -20.9762
            12  C8x C    22.3539  -18.7892
            13  C8y C    28.5537  -16.6021
            14  C8y C    22.3248  -20.2530
            15  N1a N    29.4868  -15.9780
            16  X   Cl   21.1933  -20.9470
            17  C1a C    28.5090  -20.9360
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 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   11  14 2
            14   13  15 1
            15   14  16 1
            16    9  13 1
            17   12  14 1
            18    8  17 1


entry: C07393
name: --- - Oxymetholone
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C    25.6360  -17.1678
            2   C1y C    26.7988  -17.8504
            3   C1z C    24.4616  -17.8389
            4   C1x C    25.6476  -15.8198
            5   C1y C    28.0316  -17.1794
            6   C1x C    26.7988  -19.1983
            7   C1y C    24.4559  -19.1867
            8   C1x C    23.2988  -17.1619
            9   C1x C    26.8220  -15.1546
            10  C1z C    27.9791  -15.8372
            11  C1x C    30.2867  -17.1382
            12  C1x C    25.6244  -19.8637
            13  C1x C    23.2988  -19.8578
            14  C2y C    22.1244  -17.8389
            15  C1z C    29.1476  -15.1778
            16  C1x C    30.3047  -15.8661
            17  C5x C    22.1244  -19.1867
            18  C2b C    20.9617  -17.1619
            19  C1a C    30.2584  -14.4316
            20  O1a O    29.1650  -13.4769
            21  O5x O    20.9617  -19.8578
            22  O1a O    19.7873  -17.8389
            23  C1a C    27.9791  -14.4491
            24  C1a C    24.4616  -16.4508
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1 #Down
            19   15  20 1 #Up
            20   17  21 2
            21   18  22 1
            22    7  12 1
            23    9  10 1
            24   14  17 1
            25   15  16 1
            26   10  23 1 #Up
            27    3  24 1 #Up


entry: C07394
name: --- - Paclitaxel
formula: C47H51NO14
kcf:
ATOM        62
            1   C1y C    30.3876  -15.7917
            2   C1z C    31.5170  -16.4378
            3   C1y C    29.5725  -16.6765
            4   C1z C    30.3876  -14.4817
            5   C1y C    32.6463  -15.7917
            6   C1x C    32.6929  -17.1887
            7   O7a O    31.5054  -17.8525
            8   C1z C    27.0460  -16.6591
            9   O7a O    29.5901  -18.9763
            10  C5x C    28.6703  -13.3932
            11  C1y C    31.5170  -13.8355
            12  C1a C    30.4749  -12.6177
            13  O2x O    33.7467  -16.5367
            14  C1x C    32.6463  -14.4817
            15  C7a C    32.7221  -18.5626
            16  C1z C    27.0460  -15.3492
            17  C1x C    25.9166  -17.3168
            18  O1a O    27.0285  -17.9339
            19  C7a C    28.4490  -19.6109
            20  C1y C    25.9225  -13.3989
            21  O5x O    28.6936  -11.9610
            22  O1a O    31.5228  -12.8057
            23  C1a C    33.9503  -17.8756
            24  O7a O    32.7105  -19.9774
            25  C2y C    25.9166  -14.7029
            26  C1a C    28.0005  -14.3479
            27  C1a C    27.9945  -15.9255
            28  C1y C    24.7873  -16.6591
            29  C8y C    28.4316  -20.9206
            30  O7a O    27.3313  -18.9413
            31  O7a O    24.7930  -12.7411
            32  C2y C    24.7873  -15.3492
            33  O7a O    23.2910  -17.4041
            34  C8x C    27.3021  -21.5552
            35  C8x C    29.5668  -21.5843
            36  C7a C    24.7930  -11.4371
            37  C1a C    23.6579  -14.7029
            38  C7a C    21.9809  -16.7288
            39  C8x C    27.2788  -22.8535
            40  C8x C    29.5435  -22.8885
            41  C1a C    25.9225  -10.7850
            42  O7a O    23.6695  -10.7850
            43  C1c C    20.7991  -17.4100
            44  O7a O    21.9809  -15.3725
            45  C8x C    28.4083  -23.5346
            46  C1c C    19.6232  -16.7288
            47  O1a O    20.7991  -18.7664
            48  C8y C    18.4472  -17.4100
            49  N1b N    19.6232  -15.3725
            50  C8x C    17.2654  -16.7288
            51  C8x C    18.4472  -18.7664
            52  C5a C    18.4414  -14.6972
            53  C8x C    16.0895  -17.4100
            54  C8x C    17.2654  -19.4533
            55  C8y C    18.4414  -13.3406
            56  O5a O    17.2654  -15.3725
            57  C8x C    16.0895  -18.7664
            58  C8x C    17.2597  -12.6596
            59  C8x C    19.6173  -12.6596
            60  C8x C    17.2597  -11.2973
            61  C8x C    19.6173  -11.2973
            62  C8x C    18.4414  -10.6161
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   29  34 2
            34   29  35 1
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   35  40 2
            40   36  41 1
            41   36  42 2
            42   38  43 1
            43   38  44 2
            44   39  45 2
            45   43  46 1
            46   43  47 1 #Down
            47   46  48 1
            48   46  49 1 #Down
            49   48  50 2
            50   48  51 1
            51   49  52 1
            52   50  53 1
            53   51  54 2
            54   52  55 1
            55   52  56 2
            56   53  57 2
            57   55  58 1
            58   55  59 2
            59   58  60 2
            60   59  61 1
            61   60  62 1
            62    6  13 1
            63   11  14 1
            64   20  25 1
            65   28  32 1
            66   40  45 1
            67   54  57 1
            68   61  62 2


entry: C07395
name: --- - Pamidronate - Pamidronic acid
formula: C3H11NO7P2
kcf:
ATOM        13
            1   C1d C    25.0013  -20.9366
            2   P1b P    23.4754  -20.9366
            3   P1b P    26.7084  -20.9366
            4   C1b C    25.0013  -19.8433
            5   O1a O    25.0071  -22.3046
            6   O1c O    22.0546  -20.9366
            7   O1c O    23.4754  -22.3105
            8   O3b O    23.4754  -19.4634
            9   O1c O    26.7084  -22.3690
            10  O3b O    26.7551  -19.3990
            11  O1c O    28.0648  -20.9366
            12  C1b C    25.9424  -19.2938
            13  N1a N    25.9367  -17.8731
BOND        12
            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 2
            10    3  11 1
            11    4  12 1
            12   12  13 1


entry: C07397
name: --- - Quetiapine - 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1- piperazinyl)ethoxy]ethanol
formula: C21H25N3O2S
kcf:
ATOM        27
            1   C2y C    22.5362  -17.9085
            2   C8y C    22.5360  -19.0904
            3   N1y N    23.8466  -17.2473
            4   N2x N    21.0029  -16.9607
            5   C8y C    21.5705  -20.0559
            6   C8x C    23.8466  -19.4591
            7   C1x C    25.0344  -18.0022
            8   C1x C    23.8875  -15.8430
            9   C8y C    19.4349  -17.9260
            10  S2x S    20.1721  -20.0676
            11  C8x C    21.9275  -21.3782
            12  C8x C    24.2094  -20.7697
            13  C1x C    26.2747  -17.3410
            14  C1x C    25.1338  -15.1877
            15  C8y C    19.4932  -19.2777
            16  C8x C    18.2471  -17.2298
            17  C8x C    23.2439  -21.7293
            18  N1y N    26.3275  -15.9309
            19  C8x C    18.2296  -19.9564
            20  C8x C    17.0535  -17.9026
            21  C1b C    27.5387  -15.2288
            22  C8x C    17.0535  -19.2777
            23  C1b C    28.7499  -15.9192
            24  O2a O    29.9611  -15.2228
            25  C1b C    31.1780  -15.9133
            26  C1b C    32.3950  -15.2170
            27  O1a O    33.6121  -15.9075
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   10  15 1
            28   12  17 1
            29   14  18 1
            30   20  22 1


entry: C07398
name: --- - Quinapril
formula: C25H30N2O5
kcf:
ATOM        32
            1   C1x C    29.6160  -19.7869
            2   C8y C    30.8254  -19.0842
            3   N1y N    28.4007  -19.0843
            4   C8y C    30.8317  -17.6928
            5   C8x C    32.0276  -19.7859
            6   C1y C    28.4048  -17.6850
            7   C1x C    29.6164  -16.9903
            8   C8x C    32.0351  -17.0001
            9   C8x C    33.2390  -19.0911
            10  C8x C    33.2402  -17.6969
            11  N1b N    24.7769  -19.7891
            12  C1c C    23.5662  -19.0932
            13  C7a C    23.5603  -17.6894
            14  C1b C    22.3496  -19.8008
            15  O7a O    24.7769  -16.9876
            16  O7a O    22.3379  -16.9933
            17  C1b C    21.1331  -19.1106
            18  C1b C    24.7710  -15.5838
            19  C8y C    19.9224  -19.8008
            20  C1a C    23.5545  -14.8879
            21  C8x C    19.9224  -21.2162
            22  C8x C    18.7176  -19.1106
            23  C8x C    18.7176  -21.9238
            24  C8x C    17.4952  -19.8008
            25  C8x C    17.4952  -21.2162
            26  C1c C    25.9837  -19.0843
            27  C5a C    27.1922  -19.7840
            28  O5a O    27.1922  -21.1833
            29  C1a C    25.9810  -17.6850
            30  C6a C    28.3936  -16.2787
            31  O6a O    29.5999  -15.5694
            32  O6a O    27.1763  -15.5887
BOND        34
            1     6   7 1
            2     9  10 1
            3     1   2 1
            4     1   3 1
            5    11  12 1
            6    12  13 1 #Up
            7    12  14 1
            8    13  15 1
            9    13  16 2
            10   14  17 1
            11   15  18 1
            12   17  19 1
            13   18  20 1
            14   19  21 1
            15   19  22 2
            16   21  23 2
            17   22  24 1
            18   23  25 1
            19   24  25 2
            20    2   4 2
            21   11  26 1
            22    2   5 1
            23   26  27 1
            24   27   3 1
            25    3   6 1
            26   27  28 2
            27    4   7 1
            28   26  29 1 #Up
            29    4   8 1
            30    6  30 1 #Down
            31    5   9 2
            32   30  31 1
            33    8  10 2
            34   30  32 2


entry: C07400
name: --- - Pralidoxime
formula: C7H9N2O
kcf:
ATOM        10
            1   C8y C    22.4527  -18.2698
            2   N5y N    21.2374  -17.5629 #+
            3   C8x C    22.4527  -19.6665
            4   C2b C    23.6682  -17.5629
            5   C8x C    20.0278  -18.2698
            6   C1a C    21.2374  -16.1780
            7   C8x C    21.2374  -20.3734
            8   N2b N    24.8660  -18.2698
            9   C8x C    20.0278  -19.6665
            10  O1b O    26.0871  -17.5629
BOND        10
            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     8  10 1
            10    7   9 1


entry: C07401
name: --- - Procainamide
formula: C13H21N3O
kcf:
ATOM        17
            1   C8y C    20.6136  -17.9199
            2   C5a C    21.8218  -18.6204
            3   C8x C    20.5496  -16.5132
            4   C8x C    19.3822  -18.6087
            5   N1b N    23.0360  -17.9316
            6   O5a O    21.8161  -20.0269
            7   C8x C    19.4056  -15.8011
            8   C8x C    18.1857  -17.9023
            9   C1b C    24.2442  -18.6261
            10  C8y C    18.1974  -16.5074
            11  C1b C    25.4582  -17.9374
            12  N1a N    16.9833  -15.7953
            13  N1c N    26.6723  -18.6378
            14  C1b C    27.8805  -17.9433
            15  C1b C    26.6664  -20.0386
            16  C1a C    29.0945  -18.6435
            17  C1a C    27.8688  -20.7507
BOND        17
            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   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 1


entry: C07402
name: --- - Procarbazine
formula: C12H19N3O
kcf:
ATOM        16
            1   C8y C    24.2735  -18.2646
            2   C5a C    25.5061  -19.0006
            3   C8x C    24.2735  -16.8744
            4   C8x C    23.0819  -18.9656
            5   N1b N    26.7036  -18.3113
            6   O5a O    25.5061  -20.4086
            7   C8x C    23.0819  -16.1734
            8   C8x C    21.8610  -18.2531
            9   C1c C    27.9188  -19.0299
            10  C8y C    21.8610  -16.8744
            11  C1a C    27.9188  -20.4086
            12  C1a C    29.1221  -18.3347
            13  C1b C    20.6284  -16.1324
            14  N1b N    19.4075  -16.8101
            15  N1b N    18.2159  -16.0916
            16  C1a C    16.9891  -16.7926
BOND        16
            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    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    8  10 1


entry: C07403
name: --- - Prochlorperazine
formula: C20H24ClN3S
kcf:
ATOM        25
            1   N1y N    20.9300  -17.9200
            2   C8y C    19.7400  -18.6900
            3   C8y C    22.1200  -18.6900
            4   C1b C    20.9300  -16.5200
            5   C8y C    19.7400  -20.0900
            6   C8x C    18.4800  -17.9900
            7   C8y C    22.1200  -20.0900
            8   C8x C    23.3100  -17.9200
            9   C1b C    22.1200  -15.8200
            10  S2x S    20.9300  -20.7200
            11  C8x C    18.4800  -20.7200
            12  C8x C    17.2900  -18.6900
            13  C8x C    23.3100  -20.7900
            14  C8y C    24.5700  -18.6900
            15  C1b C    22.1200  -14.4200
            16  C8x C    17.2900  -20.0900
            17  C8x C    24.5700  -20.0900
            18  N1y N    23.3100  -13.7200
            19  C1x C    24.5000  -14.4200
            20  C1x C    23.3100  -12.3200
            21  C1x C    25.8300  -13.7200
            22  C1x C    24.5000  -11.6200
            23  N1y N    25.8300  -12.3200
            24  C1a C    26.9500  -11.6200
            25  X   Cl   25.7600  -17.9900
BOND        28
            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     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25   12  16 1
            26   14  17 1
            27   22  23 1
            28   14  25 1


entry: C07404
name: --- - Promethazine - 10-(2-Dimethylaminopropyl)phenothiazine
formula: C17H20N2S
kcf:
ATOM        20
            1   N1y N    25.3291  -19.1045
            2   C8y C    26.5689  -19.8030
            3   C8y C    24.1359  -19.8030
            4   C1b C    25.3291  -17.6902
            5   C8y C    26.5689  -21.2116
            6   C8x C    27.7621  -19.1045
            7   C8y C    24.1359  -21.2116
            8   C8x C    22.9369  -19.1045
            9   C1c C    26.5340  -17.0033
            10  S2x S    25.3291  -21.9041
            11  C8x C    27.7621  -21.9041
            12  C8x C    28.9670  -19.8030
            13  C8x C    22.9369  -21.9041
            14  C8x C    21.6971  -19.8030
            15  N1c N    26.5340  -15.6820
            16  C1a C    27.7272  -17.6902
            17  C8x C    28.9670  -21.2116
            18  C8x C    21.6971  -21.2116
            19  C1a C    25.1953  -14.9079
            20  C1a C    27.6690  -14.9428
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1


entry: C07405
name: --- - Propiomazine
formula: C20H24N2OS
kcf:
ATOM        24
            1   C8y C    21.5191  -17.5543
            2   N1y N    20.3022  -16.8464
            3   C8y C    21.5132  -18.9583
            4   C8x C    22.7241  -16.8581
            5   C8y C    19.0912  -17.5543
            6   C1b C    20.3022  -15.4483
            7   S2x S    20.2964  -19.6603
            8   C8x C    22.7241  -19.6544
            9   C8y C    23.9293  -17.5543
            10  C8y C    19.0855  -18.9583
            11  C8x C    17.8745  -16.8581
            12  C1c C    21.5132  -14.7462
            13  C8x C    23.9351  -18.9583
            14  C5a C    25.1401  -16.8464
            15  C8x C    17.8803  -19.6661
            16  C8x C    16.6693  -17.5601
            17  N1c N    21.5074  -13.3482
            18  C1a C    22.7184  -15.4483
            19  C1b C    26.3570  -17.5426
            20  O5a O    25.1344  -15.4483
            21  C8x C    16.6635  -18.9641
            22  C1a C    20.2905  -12.6519
            23  C1a C    22.7124  -12.6402
            24  C1a C    27.5680  -16.8406
BOND        26
            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    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1


entry: C07406
name: --- - Propoxyphene
formula: C22H29NO2
kcf:
ATOM        25
            1   C1d C    23.9517  -18.4041
            2   C8y C    23.9459  -16.9983
            3   C1b C    22.7324  -19.1101
            4   C1c C    23.9517  -19.7925
            5   O7a O    25.1592  -19.0867
            6   C8x C    22.7324  -16.2982
            7   C8x C    25.1592  -16.2982
            8   C8y C    21.5191  -18.4041
            9   C1b C    25.1592  -20.4985
            10  C1a C    22.7324  -20.4868
            11  C7a C    26.3725  -18.3924
            12  C8x C    22.7324  -14.8924
            13  C8x C    25.1592  -14.8924
            14  C8x C    21.5191  -17.0099
            15  C8x C    20.3056  -19.1158
            16  N1c N    25.1592  -21.8926
            17  C1b C    27.5860  -19.0808
            18  O7a O    26.3725  -16.9866
            19  C8x C    23.9459  -14.1981
            20  C8x C    20.2999  -16.3099
            21  C8x C    19.0980  -18.4158
            22  C1a C    26.3725  -22.5927
            23  C1a C    23.9459  -22.5927
            24  C1a C    28.7936  -18.3809
            25  C8x C    19.0923  -17.0099
BOND        26
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   15  21 2
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 2
            25   13  19 2
            26   21  25 1


entry: C07407
name: --- - Propranolol
formula: C16H21NO2
kcf:
ATOM        19
            1   C8y C    22.2736  -19.4535
            2   C8y C    23.4918  -18.7541
            3   C8y C    22.2678  -20.8583
            4   C8x C    21.0671  -18.7483
            5   O2a O    23.4975  -17.3552
            6   C8x C    24.7041  -19.4652
            7   C8x C    23.4801  -21.5576
            8   C8x C    21.0671  -21.5518
            9   C8x C    19.8489  -19.4535
            10  C1b C    24.7157  -16.6616
            11  C8x C    24.6983  -20.8700
            12  C8x C    19.8489  -20.8583
            13  C1c C    25.9223  -17.3668
            14  C1b C    27.1288  -16.6733
            15  O1a O    25.9165  -18.7657
            16  N1b N    28.3412  -17.3728
            17  C1c C    29.5535  -16.6791
            18  C1a C    30.7658  -17.3785
            19  C1a C    29.5535  -15.2803
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 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19    7  11 2
            20    9  12 1


entry: C07408
name: --- - Protriptyline
formula: C19H21N
kcf:
ATOM        20
            1   C1y C    25.7408  -18.9082
            2   C8y C    27.1435  -18.8965
            3   C8y C    24.9229  -18.1193
            4   C1b C    25.7291  -20.3166
            5   C8y C    28.1135  -17.9322
            6   C8x C    27.5058  -20.2290
            7   C8y C    24.9344  -16.7635
            8   C8x C    23.7890  -18.7972
            9   C1b C    24.5079  -21.0122
            10  C2x C    28.1136  -16.7518
            11  C8x C    29.4285  -18.3063
            12  C8x C    28.8208  -20.5796
            13  C2x C    26.5766  -15.7934
            14  C8x C    23.8066  -16.0622
            15  C8x C    22.6085  -18.1193
            16  C1b C    23.3039  -20.2992
            17  C8x C    29.7909  -19.6212
            18  C8x C    22.6085  -16.7401
            19  N1b N    22.0884  -21.0005
            20  C1a C    20.8727  -20.2933
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   10  13 2
            21   12  17 1
            22   15  18 1


entry: C07409
name: --- - Pyrantel
formula: C11H14N2S
kcf:
ATOM        14
            1   C2y C    23.6364  -18.5324
            2   C2b C    24.8441  -17.8440
            3   N1y N    23.6364  -19.9386
            4   N2x N    22.4287  -17.8323
            5   C2b C    26.0577  -18.5384
            6   C1x C    22.4287  -20.6387
            7   C1a C    24.8557  -20.6387
            8   C1x C    21.2096  -18.5324
            9   C8y C    27.2653  -17.8499
            10  C1x C    21.2096  -19.9386
            11  C8x C    27.4228  -16.4614
            12  S2x S    28.5488  -18.4216
            13  C8x C    28.7880  -16.1697
            14  C8x C    29.4881  -17.3831
BOND        15
            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     6  10 1
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  10 1
            15   13  14 2


entry: C07410
name: --- - Pyridostigmine
formula: C9H13N2O2
kcf:
ATOM        13
            1   C8y C    24.1101  -19.1270
            2   O7a O    25.3162  -19.8204
            3   C8x C    24.1101  -17.7286
            4   C8x C    22.8980  -19.8262
            5   C7a C    26.5223  -19.1212
            6   N5y N    22.8980  -17.0236 #+
            7   C8x C    21.6803  -19.1270
            8   N1c N    27.7342  -19.8088
            9   O7a O    26.5223  -17.7111
            10  C8x C    21.6803  -17.7286
            11  C1a C    22.8980  -15.6252
            12  C1a C    28.9460  -19.1096
            13  C1a C    27.7399  -21.2129
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    7  10 2


entry: C07411
name: --- - Paramethadione
formula: C7H11NO3
kcf:
ATOM        11
            1   C1z C    24.5242  -19.9618
            2   C5x C    25.6546  -19.1462
            3   O7x O    24.9611  -21.2844
            4   C1b C    23.3240  -20.6552
            5   C1a C    23.4640  -18.9012
            6   N1y N    26.7790  -19.9618
            7   O5x O    25.6546  -17.7595
            8   C7x C    26.3478  -21.2844
            9   C1a C    22.1296  -19.9501
            10  C1a C    28.1017  -19.5365
            11  O7x O    27.1636  -22.4031
BOND        11
            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     4   9 1
            9     6  10 1
            10    8  11 2
            11    6   8 1


entry: C07412
name: --- - Pyrvinium
formula: C26H28N3
kcf:
ATOM        29
            1   N4y N    24.2984  -17.2868
            2   C8y C    25.6879  -17.3112
            3   C8y C    23.4627  -18.3952
            4   C8y C    23.5031  -16.1382
            5   C8x C    26.3629  -18.5324
            6   C8x C    26.4110  -16.1143
            7   C8y C    22.1375  -17.9454
            8   C1a C    23.8646  -19.7289
            9   C8x C    22.0996  -16.5477
            10  C1a C    23.9608  -14.8207
            11  C8x C    27.7606  -18.5649
            12  C8x C    27.8088  -16.0686
            13  C2b C    20.9323  -18.6363
            14  C8x C    28.4755  -17.3676
            15  C2b C    19.7275  -17.9454
            16  C8y C    18.5226  -18.6443
            17  N5y N    17.3097  -17.9535 #+
            18  C8x C    18.5226  -20.0502
            19  C8y C    16.1045  -18.6524
            20  C1a C    17.2932  -16.5558
            21  C8x C    17.3097  -20.7491
            22  C8y C    16.1045  -20.0502
            23  C8x C    14.8915  -17.9535
            24  C8x C    14.8915  -20.7491
            25  C8x C    13.6866  -18.6524
            26  C8y C    13.6866  -20.0502
            27  N1c N    12.4737  -20.7409
            28  C1a C    12.4657  -22.1386
            29  C1a C    11.2605  -20.0310
BOND        32
            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 2
            12    7  13 1
            13   11  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 2
            22   19  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 2
            26   26  27 1
            27   27  28 1
            28    7   9 1
            29   12  14 1
            30   21  22 1
            31   25  26 1
            32   27  29 1


entry: C07413
name: --- - Paramethasone
formula: C22H29FO5
kcf:
ATOM        28
            1   C1y C     0.0621   -0.6621
            2   C1y C     0.7586   -0.2621
            3   C1y C    -0.6345   -0.2517
            4   C1x C     0.0621   -1.4690
            5   C1z C     0.7690    0.5414
            6   C1x C     2.1517   -0.2793
            7   C1z C    -1.3345   -0.6552
            8   C1y C    -0.6276    0.5517
            9   C1y C    -0.6414   -1.8690
            10  C1z C     1.4690    0.9345
            11  C1x C     0.0759    0.9517
            12  C1a C     0.8241    1.3448
            13  C1y C     2.1621    0.5241
            14  C2y C    -1.3379   -1.4621
            15  C2x C    -2.0345   -0.2483
            16  C1a C    -1.3793    0.1207
            17  O1a O    -1.3241    0.9621
            18  X   F    -0.6448   -2.6828
            19  C5a C     1.4793    1.7448
            20  O1a O     2.2172    1.2621
            21  C1a C     3.0310    0.7310
            22  C2x C    -2.0345   -1.8655
            23  C2x C    -2.7379   -0.6552
            24  C1b C     2.1862    2.1379
            25  O5a O     0.7828    2.1552
            26  C5x C    -2.7379   -1.4621
            27  O1a O     2.8793    1.7276
            28  O5x O    -3.4345   -1.8655
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1 #Up
            17    9  18 1 #Down
            18   10  19 1 #Up
            19   10  20 1 #Down
            20   13  21 1 #Down
            21   14  22 2
            22   15  23 2
            23   19  24 1
            24   19  25 2
            25   22  26 1
            26   24  27 1
            27   26  28 2
            28    8  11 1
            29    9  14 1
            30   10  13 1
            31   23  26 1


entry: C07414
name: --- - Pargyline
formula: C11H13N
kcf:
ATOM        12
            1   C8y C    22.7582  -18.4868
            2   C1b C    23.9748  -17.7940
            3   C8x C    22.7582  -19.8955
            4   C8x C    21.5533  -17.7882
            5   N1c N    25.1798  -18.4868
            6   C8x C    21.5533  -20.5881
            7   C8x C    20.3367  -18.4868
            8   C1b C    26.3905  -17.7940
            9   C1a C    25.1798  -19.8955
            10  C8x C    20.3367  -19.8955
            11  C3b C    27.6071  -18.4925
            12  C3a C    28.8178  -19.1969
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 3
            12    7  10 2


entry: C07415
name: --- - Paroxetine
formula: C19H20FNO3
kcf:
ATOM        24
            1   C1y C    28.1070  -20.5833
            2   C1y C    26.8960  -21.2794
            3   C8y C    28.1128  -19.1792
            4   C1x C    29.3179  -21.2794
            5   C1b C    25.6850  -20.5833
            6   C1x C    26.8960  -22.6835
            7   C8x C    29.3238  -18.4830
            8   C8x C    26.9018  -18.4830
            9   C1x C    29.3179  -22.6835
            10  O2a O    24.4681  -21.2794
            11  N1x N    28.1070  -23.3796
            12  C8x C    29.3238  -17.0848
            13  C8x C    26.9018  -17.0790
            14  C8y C    23.2571  -20.5774
            15  C8y C    28.1128  -16.3828
            16  C8x C    23.2630  -19.1850
            17  C8x C    22.0520  -21.2853
            18  X   F    28.1187  -14.9846
            19  C8y C    22.0578  -18.4830
            20  C8x C    20.8410  -20.5833
            21  C8y C    20.8410  -19.1850
            22  O2x O    21.7712  -17.1082
            23  O2x O    19.7996  -18.2432
            24  C1x C    20.3729  -16.9560
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  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   19  22 1
            22   21  23 1
            23   22  24 1
            24    9  11 1
            25   13  15 1
            26   20  21 1
            27   23  24 1


entry: C07416
name: --- - Penbutolol
formula: C18H29NO2
kcf:
ATOM        21
            1   C8y C    21.5778  -18.6360
            2   C8y C    21.5778  -20.0623
            3   C1y C    22.8112  -17.9286
            4   C8x C    20.3561  -17.9286
            5   O2a O    22.8112  -20.7695
            6   C8x C    20.3561  -20.7695
            7   C1x C    24.1088  -18.5133
            8   C1x C    22.9573  -16.5257
            9   C8x C    19.1227  -18.6360
            10  C1b C    24.0445  -20.0623
            11  C8x C    19.1227  -20.0623
            12  C1x C    25.0616  -17.4611
            13  C1x C    24.3485  -16.2277
            14  C1c C    25.2662  -20.7636
            15  C1b C    26.4996  -20.0564
            16  O1a O    25.2662  -22.1841
            17  N1b N    27.7328  -20.7636
            18  C1d C    28.9545  -20.0564
            19  C1a C    30.1119  -19.4953
            20  C1a C    28.4636  -18.9984
            21  C1a C    29.5449  -21.3014
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 1
            21    9  11 2
            22   12  13 1


entry: C07417
name: --- - Penciclovir
formula: C10H15N5O3
kcf:
ATOM        18
            1   C8y C    26.4408  -19.3315
            2   C8y C    26.4408  -17.9278
            3   N4y N    25.1132  -19.7643
            4   N4x N    27.6574  -20.0276
            5   N5x N    25.1073  -17.5009
            6   C8y C    27.6574  -17.2319
            7   C8x C    24.2886  -18.6356
            8   C1b C    23.8966  -20.4837
            9   C8y C    28.8681  -19.3315
            10  N5x N    28.8681  -17.9278
            11  O5x O    27.6632  -15.8339
            12  C1b C    22.6859  -19.7818
            13  N1a N    30.0788  -20.0276
            14  C1c C    21.4752  -20.4837
            15  C1b C    20.2647  -19.7818
            16  C1b C    21.4752  -21.8816
            17  O1a O    19.0540  -20.4837
            18  O1a O    20.2647  -22.5835
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     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    5   7 2
            19    9  10 2


entry: C07418
name: --- - Penicillamine
formula: C5H11NO2S
kcf:
ATOM        9
            1   C1c C    24.5756  -19.5252
            2   C1d C    25.7677  -18.8414
            3   C6a C    23.3893  -18.8414
            4   N1a N    24.5756  -20.9101
            5   C1a C    27.0067  -18.0818
            6   C1a C    26.4455  -20.0160
            7   S1a S    25.0489  -17.5207
            8   O6a O    22.1913  -19.5252
            9   O6a O    23.3893  -17.4622
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2


entry: C07420
name: --- - Pentamidine
formula: C19H24N4O2
kcf:
ATOM        25
            1   C8y C    -4.3069    0.3621
            2   C8x C    -4.3069   -0.4690
            3   C8x C    -3.5862    0.7793
            4   C2c C    -5.0241    0.7793
            5   C8x C    -3.5862   -0.8793
            6   C8x C    -2.8690    0.3621
            7   N1a N    -5.7414    0.3621
            8   N2a N    -5.0241    1.6069
            9   C8y C    -2.8690   -0.4690
            10  O2a O    -2.1552   -0.8793
            11  C1b C    -1.4345   -0.4655
            12  C1b C    -0.7172   -0.8793
            13  C1b C     0.0000   -0.4655
            14  C1b C     0.7207   -0.8793
            15  C1b C     1.4379   -0.4655
            16  O2a O     2.1586   -0.8759
            17  C8y C     2.8724   -0.4621
            18  C8x C     3.5862   -0.8759
            19  C8x C     2.8655    0.3655
            20  C8x C     4.3035   -0.4621
            21  C8x C     3.5828    0.7828
            22  C8y C     4.3035    0.3655
            23  C2c C     5.0207    0.7828
            24  N1a N     5.7414    0.3690
            25  N2a N     5.0207    1.6138
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 2
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25    6   9 1
            26   21  22 1


entry: C07421
name: --- - Pentazocine
formula: C19H27NO
kcf:
ATOM        21
            1   C1z C    21.7406  -20.1638
            2   C8y C    21.7697  -18.8258
            3   C1y C    22.8563  -20.8357
            4   C1x C    22.6520  -19.2116
            5   C1a C    20.5310  -20.8297
            6   C8y C    22.8680  -18.1597
            7   C8x C    20.5474  -18.1480
            8   C1y C    24.0190  -20.1755
            9   C1a C    22.8563  -22.1734
            10  C1x C    25.2284  -19.2057
            11  C1x C    24.0248  -18.8375
            12  C8x C    22.8797  -16.8278
            13  C8y C    20.5591  -16.8102
            14  N1y N    25.1760  -20.8531
            15  C8x C    21.7289  -16.1500
            16  O1a O    19.4023  -16.1435
            17  C1b C    26.3207  -20.1885
            18  C2b C    27.4714  -20.8522
            19  C2c C    28.6223  -20.1885
            20  C1a C    29.7771  -20.8507
            21  C1a C    28.6275  -18.8542
BOND        23
            1     7  13 2
            2     8  14 1 #Up
            3    12  15 2
            4     8  11 1
            5    10  14 1
            6    13  15 1
            7    13  16 1
            8     1   2 1
            9     1   3 1
            10    1   4 1 #Up
            11    1   5 1
            12    2   6 2
            13    2   7 1
            14    3   8 1
            15   14  17 1
            16    3   9 1 #Down
            17   17  18 1
            18    4  10 1
            19   18  19 2
            20    6  11 1
            21   19  20 1
            22    6  12 1
            23   19  21 1


entry: C07422
name: --- - Pentobarbital - 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
formula: C11H18N2O3
kcf:
ATOM        16
            1   C1z C    24.3484  -19.3667
            2   C5x C    23.1527  -18.6842
            3   C5x C    24.3484  -20.7840
            4   C1c C    25.7366  -19.3608
            5   C1b C    24.3367  -17.9610
            6   N1x N    21.9277  -19.3667
            7   O5x O    23.1527  -17.2902
            8   N1x N    23.1527  -21.4840
            9   O5x O    25.5616  -21.4840
            10  C1b C    26.4307  -18.1476
            11  C1a C    26.4424  -20.5741
            12  C1a C    25.5442  -17.2435
            13  C5x C    21.9277  -20.7840
            14  C1b C    27.8247  -18.1476
            15  O5x O    20.7086  -21.4840
            16  C1a C    28.5246  -16.9402
BOND        16
            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   14  16 1
            16    8  13 1


entry: C07423
name: --- - Pentobarbital sodium
formula: C11H17N2O3. Na
kcf:
ATOM        17
            1   C1z C    25.3223  -19.3084
            2   C5x C    25.3223  -20.7244
            3   C5x C    24.1279  -18.6267
            4   C1c C    26.7150  -19.3026
            5   C1b C    25.3107  -17.8983
            6   N1x N    24.1279  -21.4234
            7   O5x O    26.5401  -21.4234
            8   N2x N    22.9043  -19.3084
            9   O5x O    24.1279  -17.2283
            10  C1b C    27.4026  -18.0906
            11  C1a C    27.4141  -20.5145
            12  C1a C    26.5227  -17.1874
            13  C2y C    22.9043  -20.7244
            14  C1b C    28.7951  -18.0906
            15  O0  O    21.6865  -21.4234 #-
            16  C1a C    29.4943  -16.8787
            17  Z   Na   19.6762  -21.4876 #+
BOND        16
            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 1
            15   14  16 1
            16    8  13 2


entry: C07424
name: --- - Pentoxifylline
formula: C13H18N4O3
kcf:
ATOM        20
            1   C8y C    20.8239  -18.4795
            2   C8y C    20.8239  -19.9063
            3   C8y C    22.0285  -17.7718
            4   N4y N    19.5197  -18.0467
            5   N4y N    22.0285  -20.5907
            6   N5x N    19.5197  -20.3391
            7   N4y N    23.2508  -18.5087
            8   O5x O    22.0285  -16.3916
            9   C8x C    18.7009  -19.2046
            10  C1a C    19.0811  -16.7191
            11  C8y C    23.2508  -19.8538
            12  C1a C    22.0285  -22.0234
            13  C1b C    24.4671  -17.8186
            14  O5x O    24.5023  -20.5556
            15  C1b C    25.6720  -18.5146
            16  C1b C    26.8825  -17.8129
            17  C1b C    28.0872  -18.5146
            18  C5a C    29.2977  -17.8129
            19  C1a C    30.5083  -18.5146
            20  O5a O    29.2977  -16.4150
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     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20    6   9 2
            21    7  11 1


entry: C07425
name: --- - Pergolide
formula: C19H26N2S
kcf:
ATOM        22
            1   C8y C    18.8582  -21.8811
            2   C8y C    18.8640  -20.5217
            3   C8y C    20.0310  -22.5639
            4   C8y C    17.6679  -22.5579
            5   C1y C    20.0368  -19.8390
            6   C8x C    17.6855  -19.8156
            7   C1x C    21.2097  -21.8870
            8   C8x C    20.0310  -23.9233
            9   N4x N    17.6679  -23.9233
            10  C8x C    16.4893  -21.8637
            11  C1y C    21.2097  -20.5217
            12  C1x C    20.0484  -18.4796
            13  C8x C    16.4951  -20.4924
            14  N1y N    22.3941  -19.8566
            15  C1y C    21.2329  -17.8144
            16  C1x C    22.4057  -18.4970
            17  C1b C    23.5610  -20.5391
            18  C1b C    21.2388  -16.4432
            19  C1b C    24.7513  -19.8682
            20  S2a S    22.4233  -15.7663
            21  C1a C    25.9241  -20.5625
            22  C1a C    22.4349  -14.4011
BOND        25
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  11 1
            23    8   9 1
            24   10  13 2
            25   15  16 1


entry: C07427
name: --- - Perphenazine - 4-(3-(2-Chlorophenothiazin-10-YL)propyl)-1-piperazineethanol
formula: C21H26ClN3OS
kcf:
ATOM        27
            1   N1y N    19.6700  -17.9900
            2   C8y C    18.4800  -18.6900
            3   C8y C    20.9300  -18.6900
            4   C8y C    18.4800  -20.0900
            5   C8x C    17.2900  -17.9900
            6   C8y C    20.9300  -20.0900
            7   C8x C    22.1200  -17.9900
            8   S2x S    19.6700  -20.7900
            9   C8x C    17.2900  -20.7900
            10  C8x C    16.1000  -18.6900
            11  C8x C    22.1200  -20.7900
            12  C8y C    23.3100  -18.6900
            13  C8x C    16.1000  -20.0900
            14  C8x C    23.3100  -20.0900
            15  C1b C    19.6700  -16.5900
            16  C1b C    20.8600  -15.8900
            17  C1b C    20.8600  -14.4900
            18  N1y N    22.0500  -13.7900
            19  C1x C    23.3100  -14.4900
            20  C1x C    24.5000  -13.7200
            21  N1y N    24.5000  -12.3200
            22  C1x C    23.2400  -11.6900
            23  C1x C    22.0500  -12.3900
            24  C1b C    25.6900  -11.6200
            25  C1b C    26.9500  -12.3200
            26  O1a O    28.1400  -11.5500
            27  X   Cl   24.5000  -17.9900
BOND        30
            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    9  13 2
            13   11  14 2
            14    6   8 1
            15   10  13 1
            16   12  14 1
            17    1  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   12  27 1


entry: C07428
name: --- - Phenacemide
formula: C9H10N2O2
kcf:
ATOM        13
            1   C8y C    22.8273  -18.5270
            2   C1b C    24.0336  -17.8220
            3   C8x C    22.8273  -19.9314
            4   C8x C    21.6210  -17.8220
            5   C5a C    25.2397  -18.5213
            6   C8x C    21.6210  -20.6250
            7   C8x C    20.4030  -18.5270
            8   N1b N    26.4520  -17.8160
            9   O5a O    25.2397  -19.9257
            10  C8x C    20.4030  -19.9314
            11  C5a C    27.6583  -18.5154
            12  N1a N    28.8704  -17.8103
            13  O5a O    27.6640  -19.9140
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2


entry: C07429
name: --- - Phenazopyridine - 3-(Phenylazo)-2,6-pyridinediamine
formula: C11H11N5
kcf:
ATOM        16
            1   C8y C     0.7586   -0.1793
            2   C8y C     1.4759    0.2310
            3   N2b N     0.0414    0.2310
            4   C8x C     0.7586   -1.0035
            5   N5x N     2.1931   -0.1793
            6   N1a N     1.4759    1.0552
            7   N2b N    -0.6690   -0.1793
            8   C8x C     1.4759   -1.4207
            9   C8y C     2.1931   -1.0035
            10  C8y C    -1.3828    0.2310
            11  N1a N     2.9103   -1.4207
            12  C8x C    -2.1034   -0.1793
            13  C8x C    -1.3828    1.0552
            14  C8x C    -2.8172    0.2310
            15  C8x C    -2.1034    1.4724
            16  C8x C    -2.8172    1.0552
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 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    8   9 2
            17   15  16 2


entry: C07430
name: --- - Phenelzine
formula: C8H12N2
kcf:
ATOM        10
            1   C8y C    25.7530  -19.8793
            2   C8x C    25.7530  -18.4707
            3   C8x C    26.9696  -20.5778
            4   C1b C    24.5423  -20.5837
            5   C8x C    26.9639  -17.7721
            6   C8x C    28.2446  -19.8735
            7   C1b C    23.3315  -19.8852
            8   C8x C    28.1803  -18.4707
            9   N1b N    22.1265  -20.5895
            10  N1a N    20.9158  -19.8968
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     9  10 1
            10    6   8 2


entry: C07432
name: --- - Phenmetrazine
formula: C11H15NO
kcf:
ATOM        13
            1   C8y C    24.0105  -18.8539
            2   C1y C    25.2170  -19.5474
            3   C8x C    24.0105  -17.4550
            4   C8x C    22.8040  -19.5533
            5   C1y C    25.2170  -20.9519
            6   O2x O    26.4352  -18.8539
            7   C8x C    22.8040  -16.7497
            8   C8x C    21.5859  -18.8539
            9   N1x N    26.4352  -21.6514
            10  C1a C    24.0105  -21.6573
            11  C1x C    27.6474  -19.5474
            12  C8x C    21.5859  -17.4550
            13  C1x C    27.6474  -20.9462
BOND        14
            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     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    8  12 2
            14   11  13 1


entry: C07433
name: --- - Phenmetrazine hydrochloride - Preludin
formula: C11H15NO. HCl
kcf:
ATOM        14
            1   C8y C    22.6119  -18.8311
            2   C1y C    23.8171  -19.5239
            3   C8x C    22.6119  -17.4279
            4   C8x C    21.4008  -19.5239
            5   C1y C    23.8171  -20.9212
            6   O2x O    25.0280  -18.8252
            7   C8x C    21.4008  -16.7235
            8   C8x C    20.1842  -18.8311
            9   N1x N    25.0339  -21.6256
            10  C1a C    22.6119  -21.6256
            11  C1x C    26.2448  -19.5181
            12  C8x C    20.1842  -17.4279
            13  C1x C    26.2448  -20.9212
            14  X   Cl   29.0684  -19.7334
BOND        14
            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     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    8  12 2
            14   11  13 1


entry: C07434
name: --- - Phenobarbital
formula: C12H12N2O3
kcf:
ATOM        17
            1   C1z C    24.5688  -19.5768
            2   C8y C    25.7739  -18.8690
            3   C5x C    23.3288  -18.8924
            4   C5x C    24.5688  -20.9807
            5   C1b C    25.7679  -20.2728
            6   C8x C    26.9847  -19.5534
            7   C8x C    25.7562  -17.4653
            8   N1x N    22.1238  -19.5768
            9   O5x O    23.3288  -17.4770
            10  N1x N    23.3288  -21.6826
            11  O5x O    25.7621  -21.6826
            12  C1a C    27.1718  -20.2728
            13  C8x C    28.1895  -18.8457
            14  C8x C    26.9612  -16.7574
            15  C5x C    22.1238  -20.9807
            16  C8x C    28.1778  -17.4476
            17  O5x O    20.9130  -21.6766
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    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1


entry: C07435
name: --- - Phenoxybenzamine
formula: C18H22ClNO
kcf:
ATOM        21
            1   C8y C    20.8637  -19.7686
            2   C1b C    22.0758  -20.4679
            3   C8x C    19.6632  -20.4679
            4   C8x C    20.8637  -18.3876
            5   N1c N    23.2821  -19.7686
            6   C8x C    18.4628  -19.7686
            7   C8x C    19.6632  -17.6824
            8   C1c C    24.4767  -20.4679
            9   C1b C    23.2821  -18.3876
            10  C8x C    18.4628  -18.3876
            11  C1b C    25.6830  -19.7686
            12  C1a C    24.4767  -21.8549
            13  C1b C    24.5757  -17.9154
            14  O2a O    26.8892  -20.4679
            15  X   Cl   24.5757  -16.5228
            16  C8y C    28.3053  -19.6929
            17  C8x C    28.2702  -18.3060
            18  C8x C    29.4999  -20.4156
            19  C8x C    29.5698  -17.6417
            20  C8x C    30.7354  -19.7453
            21  C8x C    30.7585  -18.3700
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21    7  10 2
            22   20  21 2


entry: C07437
name: --- - Phensuximide
formula: C11H11NO2
kcf:
ATOM        14
            1   C1y C    24.6164  -19.2617
            2   C8y C    23.4042  -19.9611
            3   C5x C    24.7621  -17.8745
            4   C1x C    25.8928  -19.8445
            5   C8x C    23.4042  -21.3599
            6   C8x C    22.1977  -19.2617
            7   N1y N    26.1318  -17.5831
            8   O5x O    23.7305  -16.9361
            9   C5x C    26.8313  -18.7896
            10  C8x C    22.1977  -22.0593
            11  C8x C    20.9795  -19.9611
            12  C1a C    26.7146  -16.3066
            13  O5x O    28.2242  -18.9469
            14  C8x C    20.9795  -21.3599
BOND        15
            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    7   9 1
            15   11  14 2


entry: C07438
name: --- - Phentermine - alpha,alpha-Dimethylphenethylamine
formula: C10H15N
kcf:
ATOM        11
            1   C8y C    25.2171  -18.8593
            2   C1b C    24.0106  -18.1542
            3   C8x C    25.2171  -20.2582
            4   C8x C    26.4352  -18.1542
            5   C1d C    22.7984  -18.8536
            6   C8x C    26.4352  -20.9576
            7   C8x C    27.6417  -18.8593
            8   C1a C    22.7925  -17.4488
            9   C1a C    22.7925  -20.2524
            10  N1a N    21.5919  -18.1483
            11  C8x C    27.6417  -20.2582
BOND        11
            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    7  11 1


entry: C07440
name: --- - Phenylbutazone - Phenbutazone
formula: C19H20N2O2
kcf:
ATOM        23
            1   C1y C    18.0575  -13.2587
            2   C1b C    19.4603  -13.2587
            3   C5x C    17.2158  -12.1364
            4   N1y N    15.9065  -12.5572
            5   N1y N    15.9065  -13.9601
            6   C5x C    17.2158  -14.3809
            7   O5x O    17.6834  -15.6903
            8   O5x O    17.6834  -10.8270
            9   C8x C    12.2591  -10.4530
            10  C8x C    12.2591  -11.8558
            11  C8x C    13.4749  -12.5572
            12  C8y C    14.6907  -11.8558
            13  C8x C    14.6907  -10.4530
            14  C8x C    13.4749   -9.7516
            15  C8x C    12.2591  -14.6615
            16  C8x C    12.2591  -16.0643
            17  C8x C    13.4749  -16.7657
            18  C8x C    14.6907  -16.0643
            19  C8y C    14.6907  -14.6615
            20  C8x C    13.4749  -13.9601
            21  C1b C    20.1617  -12.0429
            22  C1b C    21.5646  -12.0429
            23  C1a C    22.2660  -10.8270
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1


entry: C07441
name: --- - Phenylephrine
formula: C9H13NO2
kcf:
ATOM        12
            1   C8y C    25.8175  -19.8793
            2   C1c C    24.6008  -20.5836
            3   C8x C    25.8175  -18.4821
            4   C8x C    27.0284  -20.5779
            5   C1b C    23.3841  -19.8793
            6   O1a O    24.6008  -21.9809
            7   C8y C    27.0284  -17.7835
            8   C8x C    28.2394  -19.8793
            9   N1b N    22.1733  -20.5836
            10  C8x C    28.2394  -18.4821
            11  O1a O    27.0284  -16.3805
            12  C1a C    20.9623  -19.8793
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    8  10 1


entry: C07443
name: --- - Phenytoin
formula: C15H12N2O2
kcf:
ATOM        19
            1   C1z C    24.5572  -19.7138
            2   C8y C    25.8073  -20.3565
            3   C8y C    25.1999  -18.4754
            4   N1x N    23.3945  -18.9426
            5   C5x C    24.1831  -21.0576
            6   C8x C    25.8248  -21.7528
            7   C8x C    26.9816  -19.5853
            8   C8x C    26.6077  -18.4635
            9   C8x C    24.4519  -17.2893
            10  C2y C    22.2960  -19.8073
            11  N2x N    22.7868  -21.0693
            12  O5x O    25.0478  -22.1559
            13  C8x C    27.0751  -22.3954
            14  C8x C    28.3018  -20.2281
            15  C8x C    27.2679  -17.2192
            16  C8x C    25.1062  -16.0449
            17  O1a O    20.9408  -19.4333
            18  C8x C    28.2551  -21.6359
            19  C8x C    26.5141  -16.0392
BOND        21
            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 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   13  18 2
            18   15  19 2
            19   10  11 2
            20   14  18 1
            21   16  19 1


entry: C07445
name: --- - Pindolol
formula: C14H20N2O2
kcf:
ATOM        18
            1   C8y C    18.9000  -17.2200
            2   C8y C    18.9000  -18.6200
            3   C8y C    20.1600  -16.5200
            4   C8x C    17.5700  -16.8000
            5   N4x N    17.5700  -19.1100
            6   C8x C    20.1600  -19.3200
            7   C8x C    21.3500  -17.2200
            8   O2a O    20.1600  -15.1200
            9   C8x C    16.8000  -17.9200
            10  C8x C    21.3500  -18.6200
            11  C1b C    21.3500  -14.4200
            12  C1c C    22.5400  -15.1200
            13  C1b C    23.8000  -14.4200
            14  O1a O    22.5400  -16.5200
            15  N1b N    24.9900  -15.1200
            16  C1c C    26.1800  -14.4200
            17  C1a C    27.4400  -15.1200
            18  C1a C    26.1800  -13.0200
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     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18    5   9 1
            19    7  10 1


entry: C07446
name: --- - Isonicotinic acid
formula: C6H5NO2
kcf:
ATOM        9
            1   C8y C     0.0000    0.1828
            2   C8x C    -0.7207   -0.2310
            3   C8x C     0.7172   -0.2310
            4   C6a C     0.0000    1.0138
            5   C8x C    -0.7207   -1.0586
            6   C8x C     0.7172   -1.0586
            7   O6a O     0.7207    1.4276
            8   O6a O    -0.7172    1.4310
            9   N5x N     0.0000   -1.4759
BOND        9
            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     6   9 2


entry: C07447
name: --- - Acetylhydrazine
formula: C2H6N2O
kcf:
ATOM        5
            1   C5a C    -0.1448   -0.2483
            2   N1b N    -0.1448    0.5828
            3   C1a C    -0.8621   -0.6655
            4   O5a O     0.5759   -0.6655
            5   N1a N     0.5759    0.9931
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C07448
name: --- - Burimamide
formula: C9H16N4S
kcf:
ATOM        14
            1   C8y C    -1.9276   -0.0690
            2   C8x C    -2.6793   -0.4000
            3   N5x N    -2.0138    0.7586
            4   C1b C    -1.2103   -0.4793
            5   N4x N    -3.2310    0.2138
            6   C8x C    -2.8207    0.9276
            7   C1b C    -0.4966   -0.0690
            8   C1b C     0.2172   -0.4793
            9   C1b C     0.9310   -0.0690
            10  N1b N     1.6448   -0.4793
            11  C2c C     2.3621   -0.0690
            12  N1b N     3.0759   -0.4793
            13  S0  S     2.3621    0.7586
            14  C1a C     3.7897   -0.0690
BOND        14
            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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1


entry: C07449
name: --- - Metiamide
formula: C9H16N4S2
kcf:
ATOM        15
            1   C8y C    19.1407  -16.7826
            2   C8y C    17.8555  -17.3433
            3   N5x N    18.9947  -15.3746
            4   C1b C    20.3557  -17.4777
            5   N4x N    16.9207  -16.3035
            6   C1a C    17.8730  -18.6986
            7   C8x C    17.6218  -15.0825
            8   S2a S    21.5767  -16.7826
            9   C1b C    22.7919  -17.4777
            10  C1b C    24.0127  -16.7826
            11  N1b N    25.2279  -17.4777
            12  C2c C    26.4488  -16.7826
            13  N1b N    27.6581  -17.4777
            14  S0  S    26.4488  -15.3746
            15  C1a C    28.8731  -16.7826
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     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15    5   7 1


entry: C07450
name: --- - Dexmedetomidine
formula: C13H16N2
kcf:
ATOM        15
            1   C8y C    27.7011  -15.0147
            2   C1c C    28.9120  -14.3069
            3   C8y C    26.4901  -14.3069
            4   C8x C    27.7011  -16.4069
            5   C8y C    30.1404  -15.0147
            6   C1a C    28.9120  -12.9087
            7   C8y C    25.2734  -15.0147
            8   C1a C    26.4844  -12.9087
            9   C8x C    26.4901  -17.1089
            10  C8x C    30.1578  -16.4176
            11  N5x N    31.4585  -14.5609
            12  C8x C    25.2792  -16.4186
            13  C1a C    24.0625  -14.3127
            14  N4x N    31.4956  -16.8255
            15  C8x C    32.2857  -15.6808
BOND        16
            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    7  12 2
            12    7  13 1
            13   10  14 1
            14   11  15 2
            15    9  12 1
            16   14  15 1


entry: C07451
name: --- - Moxonidine
formula: C9H12ClN5O
kcf:
ATOM        16
            1   C8y C    24.5822  -16.3282
            2   C8y C    24.5822  -17.7211
            3   C8y C    23.3640  -15.6228
            4   N1b N    25.7945  -15.6228
            5   N5x N    23.3640  -18.4206
            6   O2a O    25.7887  -18.4206
            7   N5x N    22.1458  -16.3282
            8   X   Cl   23.3581  -14.2181
            9   C2y C    27.0127  -16.3282
            10  C8y C    22.1515  -17.7328
            11  C1a C    25.7887  -19.8136
            12  N1x N    28.2892  -15.7627
            13  N2x N    27.1584  -17.7270
            14  C1a C    20.9509  -18.4380
            15  C1x C    29.2217  -16.8003
            16  C1x C    28.5280  -18.0125
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     5  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16    7  10 2
            17   15  16 1


entry: C07452
name: --- - Tizanidine
formula: C9H8ClN5S
kcf:
ATOM        16
            1   C8y C    23.8359  -18.5959
            2   C8y C    23.8359  -17.1979
            3   C8y C    22.6243  -19.2949
            4   N5x N    24.8728  -19.5280
            5   N1b N    25.0534  -16.4930
            6   C8y C    22.6243  -16.4930
            7   C8x C    21.4126  -18.6075
            8   N5x N    22.9156  -20.6580
            9   S2x S    24.3020  -20.8036
            10  C2y C    26.2709  -17.1979
            11  C8x C    21.4068  -17.1979
            12  X   Cl   22.6184  -15.0949
            13  N1x N    27.5467  -16.6329
            14  N2x N    26.4165  -18.6018
            15  C1x C    28.4787  -17.6698
            16  C1x C    27.7854  -18.8873
BOND        18
            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    6  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    8   9 1
            18   15  16 1


entry: C07453
name: --- - Epinine - Deoxyepinephrine
formula: C9H13NO2
kcf:
ATOM        12
            1   C8y C    -0.1207    0.2034
            2   C8x C     0.5966    0.6207
            3   C8x C    -0.1207   -0.6207
            4   C1b C    -0.8345    0.6207
            5   C8y C     1.3103    0.2034
            6   C8x C     0.5966   -1.0276
            7   C1b C    -1.5483    0.2034
            8   C8y C     1.3103   -0.6207
            9   O1a O     2.0207    0.6172
            10  N1b N    -2.2586    0.6207
            11  O1a O     2.0276   -1.0276
            12  C1a C    -2.9759    0.2034
BOND        12
            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     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12    6   8 2


entry: C07454
name: --- - N-Guanylhistamine
formula: C6H12N5
kcf:
ATOM        11
            1   C8y C    -0.9586   -0.1241
            2   C1b C    -0.2448   -0.5379
            3   C8x C    -1.7103   -0.4552
            4   N5x N    -1.0448    0.7000
            5   C1b C     0.4724   -0.1241
            6   N4x N    -2.2621    0.1586
            7   C8x C    -1.8517    0.8724
            8   N1b N     1.1862   -0.5379
            9   C2c C     1.9000   -0.1241
            10  N1a N     2.6138   -0.5379
            11  N2a N     1.9000    0.7000 #+
BOND        11
            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     8   9 1
            9     9  10 1
            10    9  11 2
            11    6   7 1


entry: C07455
name: --- - Nitroglycerin - Glyceryl trinitrate
formula: C3H5N3O9
kcf:
ATOM        15
            1   C1c C    25.0868  -17.7109
            2   C1b C    25.0926  -16.3122
            3   C1b C    25.0751  -19.1097
            4   O2a O    23.6822  -17.7109
            5   O2a O    26.4914  -16.3122
            6   O2a O    26.4797  -19.1097
            7   N2b N    22.2834  -17.7051 #+
            8   N2b N    27.8900  -16.3122 #+
            9   N2b N    27.8783  -19.1097 #+
            10  O3a O    22.2776  -16.3063
            11  O0  O    20.8848  -17.6992 #-
            12  O3a O    27.8841  -14.9134
            13  O0  O    29.2946  -16.3122 #-
            14  O3a O    27.8724  -17.7109
            15  O0  O    29.2770  -19.1097 #-
BOND        14
            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     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14    9  15 1


entry: C07456
name: --- - Isosorbide dinitrate
formula: C6H8N2O8
kcf:
ATOM        16
            1   C1y C    23.0942  -17.4314
            2   C1y C    23.1000  -16.0286
            3   C1y C    24.4326  -17.8697
            4   O2x O    21.7674  -17.8580
            5   C1y C    21.7674  -15.5903
            6   O2x O    24.4385  -15.5903
            7   C1x C    25.2566  -16.7300
            8   O2a O    24.8592  -19.1965
            9   C1x C    20.9434  -16.7242
            10  O2a O    21.3349  -14.2578
            11  N2b N    26.2268  -19.4944 #+
            12  N2b N    19.9673  -13.9713 #+
            13  O3a O    27.1678  -18.4600
            14  O0  O    26.6536  -20.8270 #-
            15  O3a O    19.0322  -15.0117
            16  O0  O    19.5349  -12.6447 #-
BOND        17
            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   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16    5   9 1
            17    6   7 1


entry: C07457
name: --- - Amyl nitrite - Isoamyl nitrite
formula: C5H11NO2
kcf:
ATOM        8
            1   C1b C    20.0224  -18.4495
            2   C1b C    21.2325  -17.7455
            3   C1c C    18.8120  -17.7455
            4   O2a O    22.4429  -18.4495
            5   C1a C    17.6018  -18.4495
            6   C1a C    18.8120  -16.3431
            7   N2b N    23.6531  -17.7455
            8   O3a O    24.8633  -18.4436
BOND        7
            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     7   8 2


entry: C07458
name: --- - Sulfanilamide - Sulfamine
formula: C6H8N2O2S
kcf:
ATOM        11
            1   S4a S    27.9814  -15.8790
            2   C8y C    26.8038  -16.5669
            3   N1a N    29.2230  -15.0338
            4   O3c O    29.1181  -16.8874
            5   O3c O    26.8914  -14.8472
            6   C8x C    25.6264  -15.8907
            7   C8x C    26.8097  -17.9309
            8   C8x C    24.4488  -16.5785
            9   C8x C    25.6381  -18.6128
            10  C8y C    24.4605  -17.9426
            11  N1a N    23.2948  -18.6304
BOND        11
            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     6   8 1
            8     7   9 2
            9     8  10 2
            10   10  11 1
            11    9  10 1


entry: C07459
name: --- - Dichlorphenamide - Diclofenamide
formula: C6H6Cl2N2O4S2
kcf:
ATOM        16
            1   C8y C    27.0029  -14.2500
            2   C8x C    27.0029  -15.6474
            3   C8y C    28.2130  -16.3460
            4   C8y C    29.4232  -15.6474
            5   C8y C    29.4232  -14.2500
            6   C8x C    28.2130  -13.5514
            7   S4a S    25.7929  -13.5514
            8   S4a S    30.6520  -13.5404
            9   N1a N    24.5827  -12.8527
            10  O3c O    26.5069  -12.3372
            11  O3c O    25.0903  -14.7460
            12  N1a N    31.8621  -12.8417
            13  O3c O    29.9540  -12.3318
            14  O3c O    31.3515  -14.7517
            15  X   Cl   28.2130  -17.7432
            16  X   Cl   30.6520  -16.3570
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     7   9 1
            10    7  10 2
            11    7  11 2
            12    8  12 1
            13    8  13 2
            14    8  14 2
            15    3  15 1
            16    4  16 1


entry: C07460
name: --- - Chloraminophenamide - 4-Amino-6-chloro-1,3-benzenedisulfonamide
formula: C6H8ClN3O4S2
kcf:
ATOM        16
            1   S4a S    -1.4379    0.4586
            2   C8y C    -0.7207    0.0517
            3   N1a N    -2.1586    0.8655
            4   O3c O    -1.0310    1.1759
            5   O3c O    -1.8483   -0.2621
            6   C8y C    -0.7138   -0.7862
            7   C8x C    -0.0034    0.4690
            8   C8x C     0.0069   -1.1862
            9   N1a N    -1.4241   -1.2000
            10  C8y C     0.7172    0.0552
            11  C8y C     0.7207   -0.7690
            12  S4a S     1.4310    0.4759
            13  X   Cl    1.4414   -1.1828
            14  N1a N     2.1483    0.8931
            15  O3c O     1.0172    1.1862
            16  O3c O     1.8483   -0.2414
BOND        16
            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     6   8 1
            8     6   9 1
            9     7  10 2
            10    8  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   12  16 2
            16   10  11 1


entry: C07461
name: --- - Chlorothiazide
formula: C7H6ClN3O4S2
kcf:
ATOM        17
            1   C8y C    19.8889  -15.0612
            2   C8y C    19.8946  -16.4185
            3   C8x C    21.0648  -14.3768
            4   S2x S    18.7070  -14.3943
            5   C8x C    21.0705  -17.0914
            6   N5x N    18.7304  -17.1088
            7   C8y C    22.2407  -15.0495
            8   N4x N    17.5371  -15.0846
            9   O3c O    17.3849  -13.5811
            10  O3c O    19.9298  -13.5577
            11  C8y C    22.2465  -16.4068
            12  C8x C    17.5488  -16.4419
            13  S4a S    23.4166  -14.3651
            14  X   Cl   23.4283  -17.0797
            15  N1a N    24.6568  -13.5168
            16  O3c O    24.5457  -15.3714
            17  O3c O    22.3284  -13.3295
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 2
            9     4  10 2
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1


entry: C07463
name: --- - Terfenadine
formula: C32H41NO2
kcf:
ATOM        35
            1   C1d C    21.7938  -20.3631
            2   C1y C    21.7938  -18.9774
            3   C8y C    20.5953  -21.0647
            4   C8y C    22.9866  -21.0647
            5   O1a O    21.7706  -21.8305
            6   C1x C    22.9923  -18.2934
            7   C1x C    20.5953  -18.2875
            8   C8x C    20.5953  -22.4444
            9   C8x C    19.3969  -20.3631
            10  C8x C    22.9806  -22.4444
            11  C8x C    24.1792  -20.3631
            12  C1x C    22.9923  -16.9079
            13  C1x C    20.6012  -16.9019
            14  C8x C    19.3969  -23.1401
            15  C8x C    18.1924  -21.0647
            16  C8x C    24.1792  -23.1401
            17  C8x C    25.3836  -21.0647
            18  N1y N    21.7938  -16.2120
            19  C8x C    18.1924  -22.4444
            20  C8x C    25.3836  -22.4502
            21  C1b C    21.7997  -14.8265
            22  C1b C    22.9923  -14.1366
            23  C1b C    24.1909  -14.8323
            24  C1c C    25.3953  -14.1366
            25  C8y C    26.5939  -14.8323
            26  O1a O    25.3953  -12.7568
            27  C8x C    26.5822  -16.2180
            28  C8x C    27.7865  -14.1424
            29  C8x C    27.7807  -16.9079
            30  C8x C    28.9850  -14.8323
            31  C8y C    28.9850  -16.2180
            32  C1d C    30.3882  -16.9253
            33  C1a C    31.7037  -16.2354
            34  C1a C    30.3882  -18.3109
            35  C1a C    30.3882  -15.3351
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    4  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   14  19 1
            19   16  20 2
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 1
            35   13  18 1
            36   15  19 2
            37   17  20 1
            38   30  31 1


entry: C07464
name: --- - Ketanserin
formula: C22H22FN3O3
kcf:
ATOM        29
            1   C8y C    30.3964  -12.6205
            2   C8y C    30.3964  -14.0201
            3   N4x N    29.1835  -11.9208
            4   C8x C    31.6094  -11.9208
            5   C8y C    29.1835  -14.7198
            6   C8x C    31.6094  -14.7198
            7   C8y C    27.9706  -12.6205
            8   C8x C    32.8223  -12.6205
            9   N4y N    27.9706  -14.0201
            10  O5x O    29.1835  -16.1194
            11  C8x C    32.8223  -14.0201
            12  O5x O    26.7576  -11.9208
            13  C1b C    26.7576  -14.7198
            14  C1b C    25.5447  -14.0201
            15  N1y N    24.3318  -14.7198
            16  C1x C    23.1188  -14.0201
            17  C1x C    24.3318  -16.1194
            18  C1x C    21.9059  -14.7198
            19  C1x C    23.1188  -16.8191
            20  C1y C    21.9059  -16.1194
            21  C5a C    20.6940  -16.8193
            22  O5a O    19.4810  -16.1193
            23  C8y C    20.6942  -18.2187
            24  C8x C    19.4813  -18.9191
            25  C8x C    19.4815  -20.3187
            26  C8y C    20.6937  -21.0182
            27  C8x C    21.9065  -20.3178
            28  C8x C    21.9063  -18.9182
            29  X   F    20.6939  -22.4173
BOND        32
            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     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1


entry: C07465
name: --- - Remikiren - Ro 42-5892
formula: C33H50N4O6S
kcf:
ATOM        44
            1   C1c C     1.7655   -0.1517
            2   N1b N     1.0483   -0.5586
            3   C1b C     1.7690    0.9793
            4   C1c C     2.4759   -0.5621
            5   C5a C     0.3310   -0.1483
            6   C1y C     2.3172    1.4793
            7   C1c C     3.1931   -0.1517
            8   O1a O     2.4655   -1.2621
            9   C1c C    -0.3862   -0.5586
            10  O5a O     0.3310    0.6828
            11  C1x C     3.0310    1.0621
            12  C1x C     2.3207    2.3000
            13  C1y C     3.9103   -0.5621
            14  O1a O     3.2138    0.5448
            15  C1b C    -0.3966   -1.3621
            16  N1b N    -1.1069   -0.1483
            17  C1x C     3.7483    1.4690
            18  C1x C     3.0345    2.7103
            19  C1x C     4.7379   -0.5655
            20  C1x C     4.3241   -1.2828
            21  C8y C     0.2310   -1.8414
            22  C5a C    -1.8241   -0.5586
            23  C1x C     3.7483    2.2966
            24  C8x C     0.3103   -2.6759
            25  N5x N     0.9966   -1.5172
            26  C1c C    -2.5448   -0.1483
            27  O5a O    -1.8241   -1.3897
            28  N4x N     1.1241   -2.8552
            29  C8x C     1.5448   -2.1379
            30  C1b C    -2.5345    0.6931
            31  C1b C    -3.2621   -0.5586
            32  C8y C    -1.8207    1.1069
            33  S4a S    -3.9793   -0.1552
            34  C8x C    -1.1000    0.6966
            35  C8x C    -1.8207    1.9310
            36  C1d C    -4.7000   -0.5724
            37  O3c O    -3.9862    0.6724
            38  O3c O    -3.9862   -0.9828
            39  C8x C    -0.3897    1.1069
            40  C8x C    -1.1035    2.3414
            41  C1a C    -5.4172   -0.1552
            42  C1a C    -4.7034   -1.4000
            43  C1a C    -4.7069    0.2621
            44  C8x C    -0.3862    1.9276
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Down
            14    9  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   24  28 1
            28   25  29 2
            29   26  30 1 #Down
            30   26  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   32  35 1
            35   33  36 1
            36   33  37 2
            37   33  38 2
            38   34  39 1
            39   35  40 2
            40   36  41 1
            41   36  42 1
            42   36  43 1
            43   39  44 2
            44   18  23 1
            45   19  20 1
            46   28  29 1
            47   40  44 1


entry: C07466
name: --- - Enalkiren - A 64662
formula: C35H56N6O6
kcf:
ATOM        47
            1   C1c C    30.0735  -16.1877
            2   C1b C    30.0735  -17.5133
            3   C5a C    31.3293  -15.4900
            4   N1b N    28.8874  -15.4900
            5   C8y C    31.1200  -18.3505
            6   N1b N    32.5154  -16.1877
            7   O5a O    31.3293  -14.0947
            8   C5a C    27.7013  -16.1877
            9   C8x C    31.1503  -19.7558
            10  N5x N    32.5028  -17.9670
            11  C1c C    33.7014  -15.4900
            12  C1c C    26.4456  -15.4900
            13  O5a O    27.7013  -17.5830
            14  N4x N    32.4208  -20.2774
            15  C8x C    33.2708  -19.1194
            16  C1b C    33.7014  -13.4669
            17  C1c C    34.9572  -16.1877
            18  C1b C    26.4456  -14.0947
            19  N1b N    25.2595  -16.1877
            20  C1y C    34.6782  -12.6296
            21  C1c C    36.1433  -15.4900
            22  O1a O    34.9571  -17.3738
            23  C8y C    27.7013  -13.3970
            24  C5a C    24.0037  -15.4900
            25  C1x C    35.8642  -13.3272
            26  C1x C    34.6782  -11.2342
            27  C1b C    37.3294  -16.1877
            28  C8x C    28.8874  -14.0947
            29  C8x C    27.7013  -12.0015
            30  C1b C    22.8176  -16.1877
            31  O5a O    24.0037  -14.0947
            32  C1x C    37.0503  -12.6296
            33  C1x C    35.8642  -10.5365
            34  C1c C    38.5852  -15.4900
            35  C8x C    30.0735  -13.3970
            36  C8x C    28.8874  -11.3039
            37  C1d C    21.6315  -15.4900
            38  C1x C    37.0503  -11.2342
            39  C1a C    39.7713  -16.1877
            40  C1a C    38.5852  -14.0947
            41  C8y C    30.0735  -12.0015
            42  O2a O    31.3293  -11.3039
            43  C1a C    32.5041  -11.9953
            44  O1a O    36.1436  -14.0805
            45  N1a N    20.4241  -14.7929
            46  C1a C    22.3350  -14.2831
            47  C1a C    20.9311  -16.6918
BOND        49
            1     1   2 1 #Down
            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    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   11  16 1 #Up
            16   11  17 1
            17   12  18 1 #Up
            18   12  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   21  27 1
            27   23  28 2
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 2
            36   30  37 1
            37   32  38 1
            38   34  39 1
            39   34  40 1
            40   35  41 2
            41   41  42 1
            42   14  15 1
            43   33  38 1
            44   36  41 1
            45   42  43 1
            46   21  44 1 #Up
            47   37  45 1
            48   37  46 1
            49   37  47 1


entry: C07467
name: --- - Eprosartan
formula: C23H24N2O4S
kcf:
ATOM        30
            1   N5x N    28.3561  -18.9107
            2   C8x C    29.7568  -18.9107
            3   C8y C    30.1897  -17.5784
            4   N4y N    29.0565  -16.7551
            5   C8y C    27.9232  -17.5784
            6   O6a O    31.4029  -19.6796
            7   C6a C    32.6159  -18.9792
            8   C2c C    32.6159  -17.5784
            9   C2b C    31.4029  -16.8780
            10  C1b C    26.7100  -16.8780
            11  C1b C    25.4970  -17.5784
            12  C1b C    29.0565  -15.3387
            13  C1b C    24.2752  -16.8729
            14  C1a C    23.0734  -17.5669
            15  C8y C    30.2695  -14.6383
            16  C1b C    33.8377  -16.8729
            17  O6a O    33.8390  -19.6854
            18  C8y C    35.0396  -17.5669
            19  C8x C    35.0396  -18.9677
            20  C8x C    36.3719  -19.4007
            21  C8x C    37.1952  -18.2673
            22  S2x S    36.3719  -17.1341
            23  C8x C    31.4657  -15.3291
            24  C8x C    32.6789  -14.6288
            25  C8y C    32.6791  -13.2280
            26  C8x C    31.4829  -12.5372
            27  C8x C    30.2697  -13.2375
            28  C6a C    33.9026  -12.5217
            29  O6a O    35.1121  -13.2201
            30  O6a O    33.9025  -11.1364
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     3   9 1
            10    5  10 1
            11   10  11 1
            12    4  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 1
            16    8  16 1
            17    7  17 2
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   18  22 1
            24   15  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   15  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 2


entry: C07468
name: --- - Candesartan
formula: C24H20N6O3
kcf:
ATOM        33
            1   C8x C     2.0300   -5.3900
            2   C8x C     2.0300   -3.9900
            3   C8x C     3.2200   -3.2900
            4   C8y C     4.4800   -3.9900
            5   C8y C     4.4800   -5.3900
            6   C8y C     3.2200   -6.0900
            7   N5x N     5.8100   -3.5700
            8   C8y C     6.5800   -4.6900
            9   N4y N     5.8100   -5.8100
            10  O2a O     7.9800   -4.6900
            11  C1b C     8.6800   -3.5000
            12  C6a C     3.2200   -7.4900
            13  O6a O     2.0300   -8.1900
            14  O6a O     4.4100   -8.1900
            15  C1b C     6.2300   -7.1400
            16  C8y C     7.6300   -7.1400
            17  C8x C     8.3300   -5.9500
            18  C8x C     9.7300   -5.9500
            19  C8y C    10.4300   -7.1400
            20  C8x C     9.7300   -8.3300
            21  C8x C     8.3300   -8.3300
            22  C8y C    11.8300   -7.1400
            23  C8y C    12.5300   -5.9500
            24  C8x C    13.9300   -5.9500
            25  C8x C    14.6300   -7.1400
            26  C8x C    13.9300   -8.3300
            27  C8x C    12.5300   -8.3300
            28  C1a C     7.9800   -2.3100
            29  C8y C    11.8300   -4.7600
            30  N5x N    10.4300   -4.7600
            31  N5x N    10.0100   -3.4300
            32  N5x N    11.1300   -2.5900
            33  N4x N    12.2500   -3.4300
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 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


entry: C07469
name: --- - Irbesartan
formula: C25H28N6O
kcf:
ATOM        32
            1   C1z C    27.2794  -18.4106
            2   C5x C    25.8844  -18.4106
            3   N2x N    27.7173  -17.0855
            4   C1x C    26.9177  -19.7532
            5   C1x C    28.6687  -18.4106
            6   N1y N    25.4407  -17.0855
            7   O5x O    25.0671  -19.5429
            8   C2y C    26.5791  -16.2508
            9   C1x C    28.0792  -20.5119
            10  C1x C    29.1591  -19.6421
            11  C1b C    24.2150  -16.3967
            12  C1b C    26.5791  -14.8499
            13  C8y C    23.0126  -17.1206
            14  C1b C    27.7932  -14.1494
            15  C8x C    21.7809  -16.4375
            16  C8x C    23.0417  -18.4982
            17  C1b C    27.7932  -12.7484
            18  C8x C    20.5783  -17.1614
            19  C8x C    21.8276  -19.2454
            20  C1a C    29.0015  -12.0539
            21  C8y C    20.6134  -18.5623
            22  C8y C    19.4051  -19.2802
            23  C8y C    18.1734  -18.6031
            24  C8x C    19.3584  -20.6812
            25  C8y C    18.1500  -17.1964
            26  C8x C    16.9768  -19.3212
            27  C8x C    18.2260  -21.4050
            28  N4x N    17.0177  -16.3908
            29  N5x N    19.2825  -16.3500
            30  C8x C    17.0061  -20.7279
            31  N5x N    17.4264  -15.0483
            32  N5x N    18.8272  -15.0249
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 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32    6   8 1
            33    9  10 1
            34   19  21 2
            35   27  30 2
            36   31  32 2


entry: C07470
name: --- - Dihydroxymandelic acid - 3,4-Dihydroxymandelic acid
formula: C8H8O5
kcf:
ATOM        13
            1   C8y C    -0.1655    0.1586
            2   C8x C     0.5552    0.5759
            3   C8x C    -0.1655   -0.6724
            4   C1c C    -0.8828    0.5759
            5   C8y C     1.2690    0.1586
            6   C8x C     0.5552   -1.0828
            7   C6a C    -1.6035    0.1586
            8   O1a O    -0.8828    1.4034
            9   C8y C     1.2690   -0.6724
            10  O1a O     1.9897    0.5759
            11  O6a O    -2.3207    0.5759
            12  O6a O    -1.6035   -0.6690
            13  O1a O     1.9897   -1.0828
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     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    6   9 2


entry: C07471
name: --- - Methacholine - Acetyl-beta-methylcholine
formula: C8H18NO2
kcf:
ATOM        11
            1   C1b C    -0.4862   -0.4448
            2   N1d N    -1.1862   -0.0379 #+
            3   C1c C     0.2138   -0.0379
            4   C1a C    -1.6207   -0.8276
            5   C1a C    -1.5897    0.7517
            6   C1a C    -1.9931   -0.0379
            7   O7a O     0.9138   -0.4448
            8   C1a C     0.2138    0.7862
            9   C7a C     1.6138   -0.0379
            10  C1a C     2.3138   -0.4448
            11  O7a O     1.6138    0.7690
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     7   9 1
            9     9  10 1
            10    9  11 2


entry: C07473
name: --- - Muscarine
formula: C9H20NO2
kcf:
ATOM        12
            1   N1d N     1.4552    0.1552 #+
            2   C1b C     0.7724    0.4517
            3   C1a C     2.1310   -0.0172
            4   C1a C     1.2000   -0.6103
            5   C1a C     1.8379    1.0035
            6   C1y C    -0.0310    0.1931
            7   C1x C    -0.2897   -0.6103
            8   O2x O    -0.7103    0.6862
            9   C1y C    -1.1345   -0.6103
            10  C1y C    -1.3966    0.1931
            11  O1a O    -1.6310   -1.2897
            12  C1a C    -2.2000    0.4517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1 #Up
            11   10  12 1 #Down
            12    9  10 1


entry: C07474
name: --- - Pilocarpine
formula: C11H16N2O2
kcf:
ATOM        15
            1   C1y C    24.1199  -19.7000
            2   C1y C    22.7112  -19.7000
            3   C1b C    25.3415  -20.3431
            4   C1x C    24.5641  -18.3555
            5   C7x C    22.2729  -18.3555
            6   C1b C    21.8810  -20.8399
            7   C8y C    26.4112  -19.7058
            8   O7x O    23.4185  -17.5255
            9   O7x O    20.9284  -17.9171
            10  C1a C    20.4782  -20.8338
            11  N4y N    27.8257  -19.7058
            12  C8x C    25.9670  -18.3614
            13  C8x C    28.2584  -18.3614
            14  C1a C    28.6499  -20.8456
            15  N5x N    27.1186  -17.5313
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2


entry: C07475
name: --- - Lobeline - (-)-Lobeline
formula: C22H27NO2
kcf:
ATOM        25
            1   C1y C    27.4736  -17.1086
            2   N1y N    28.6862  -17.8083
            3   C1b C    26.2608  -17.8083
            4   C1x C    27.4736  -15.7093
            5   C1y C    29.8989  -17.1144
            6   C1a C    28.6805  -19.2074
            7   C5a C    25.0481  -17.1144
            8   C1x C    28.6920  -15.0097
            9   C1b C    31.1117  -17.8083
            10  C1x C    29.8989  -15.7151
            11  C8y C    23.8529  -17.8140
            12  O5a O    25.0422  -15.7151
            13  C1c C    32.3186  -17.1086
            14  C8x C    23.8529  -19.2133
            15  C8x C    22.6401  -17.1144
            16  C8y C    33.5255  -17.8083
            17  O1a O    32.3126  -15.7093
            18  C8x C    22.6401  -19.9187
            19  C8x C    21.4216  -17.8140
            20  C8x C    33.5195  -19.2074
            21  C8x C    34.7440  -17.1144
            22  C8x C    21.4216  -19.2133
            23  C8x C    34.7323  -19.9187
            24  C8x C    35.9566  -17.8198
            25  C8x C    35.9509  -19.2191
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 2
            24   23  25 2
            25    8  10 1
            26   19  22 2
            27   24  25 1


entry: C07478
name: --- - 2-Hydroxy-5-methyl-cis,cis-muconate
formula: C7H8O5
kcf:
ATOM        12
            1   C2c C    -0.7241    0.8172
            2   C6a C    -1.4379    0.4000
            3   C2b C    -0.0034    0.4138
            4   C1a C    -0.7310    1.6448
            5   O6a O    -1.4310   -0.4241
            6   O6a O    -2.1586    0.8069
            7   C2b C     0.0069   -0.4138
            8   C2c C     0.7276   -0.8207
            9   C6a C     1.4379   -0.4000
            10  O1a O     0.7345   -1.6517
            11  O6a O     2.1586   -0.8069
            12  O6a O     1.4310    0.4276
BOND        11
            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     7   8 2
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2


entry: C07479
name: --- - 2-Oxo-5-methyl-cis-muconate
formula: C7H8O5
kcf:
ATOM        12
            1   C1c C    -0.0655    0.4483
            2   C6a C    -0.0759    1.2724
            3   C2b C    -0.7759    0.0276
            4   C1a C    -0.7862    0.8655
            5   O6a O     0.6345    1.6965
            6   O6a O    -0.7966    1.6759
            7   C2b C    -0.7655   -0.8000
            8   C5a C    -0.0448   -1.2069
            9   C6a C     0.6655   -0.7862
            10  O5a O    -0.0379   -2.0379
            11  O6a O     1.3862   -1.1931
            12  O6a O     0.6586    0.0379
BOND        11
            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     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2


entry: C07480
name: --- - Theobromine
formula: C7H8N4O2
kcf:
ATOM        13
            1   C8y C    -0.3103   -0.4724
            2   C8y C    -0.3103    0.3690
            3   N4y N     0.4000   -0.8759
            4   N5x N    -1.0793   -0.7276
            5   C8y C     0.4000    0.7862
            6   N4y N    -1.0793    0.6241
            7   C8y C     1.1207   -0.4414
            8   C1a C     0.4000   -1.7207
            9   C8x C    -1.5621   -0.0586
            10  N4x N     1.1207    0.3517
            11  O5x O     0.4000    1.6000
            12  C1a C    -1.3379    1.4103
            13  O5x O     1.8586   -0.8552
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    6   9 1
            14    7  10 1


entry: C07481
name: --- - Caffeine
formula: C8H10N4O2
kcf:
ATOM        14
            1   C8y C    26.6863  -18.2225
            2   C8y C    26.6863  -19.6480
            3   C8y C    27.8899  -17.5154
            4   N4y N    25.3833  -17.7901
            5   N4y N    27.8899  -20.3317
            6   N5x N    25.3833  -20.0805
            7   N4y N    29.1110  -18.2517
            8   O5x O    27.8899  -16.1365
            9   C8x C    24.5654  -18.9469
            10  C1a C    24.9509  -16.4637
            11  C8y C    29.1110  -19.5955
            12  C1a C    27.8899  -21.7632
            13  C1a C    30.3322  -17.5681
            14  O5x O    30.3613  -20.2967
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 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14    6   9 2
            15    7  11 1


entry: C07482
name: --- - Montelukast
formula: C35H36ClNO3S
kcf:
ATOM        41
            1   C1z C    29.9070  -14.6014
            2   C1x C    29.1954  -13.3824
            3   C1x C    28.5014  -14.6130
            4   C1b C    29.9070  -15.9952
            5   C1b C    31.1143  -13.9015
            6   S2a S    28.6939  -16.7011
            7   C6a C    31.1143  -12.5076
            8   C1c C    28.6997  -18.1009
            9   O6a O    29.9070  -11.8018
            10  O6a O    32.3274  -11.8018
            11  C8y C    27.4983  -18.8006
            12  C1b C    29.9127  -18.7948
            13  C8x C    26.2793  -18.1066
            14  C8x C    27.4983  -20.2063
            15  C1b C    31.1201  -18.0949
            16  C8y C    25.0720  -18.8123
            17  C8x C    26.2850  -20.9120
            18  C8y C    32.3333  -18.7832
            19  C2b C    23.8530  -18.1183
            20  C8x C    25.0660  -20.2063
            21  C8y C    32.3391  -20.1830
            22  C8x C    33.5406  -18.0892
            23  C2b C    22.6397  -18.8123
            24  C8x C    33.5464  -20.8769
            25  C1d C    31.1201  -20.8886
            26  C8x C    34.7537  -18.7774
            27  C8y C    21.4441  -18.1183
            28  C8x C    34.7537  -20.1713
            29  C1a C    31.1260  -22.2943
            30  C1a C    29.9070  -21.5768
            31  O1a O    29.9127  -20.1887
            32  N5x N    20.2253  -18.8123
            33  C8x C    21.4500  -16.7185
            34  C8y C    19.0120  -18.1066
            35  C8x C    20.2369  -16.0069
            36  C8y C    19.0180  -16.7068
            37  C8x C    17.8047  -18.8065
            38  C8x C    17.8047  -16.0012
            39  C8y C    16.5857  -18.1066
            40  C8x C    16.5857  -16.7068
            41  X   Cl   15.3727  -18.8065
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     8   6 1 #Down
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    8  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1
            30   25  31 1
            31   27  32 2
            32   27  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36   34  37 1
            37   36  38 1
            38   37  39 2
            39   38  40 2
            40   39  41 1
            41    2   3 1
            42   17  20 1
            43   26  28 1
            44   35  36 1
            45   39  40 1


entry: C07484
name: --- - Zaleplon
formula: C17H15N5O
kcf:
ATOM        23
            1   N4y N    21.5593  -17.9656
            2   C8y C    20.3721  -17.2521
            3   C8y C    21.5593  -19.3283
            4   N5x N    22.8927  -17.5036
            5   C8y C    20.3721  -15.8719
            6   C8x C    19.1615  -17.9656
            7   C8y C    22.8927  -19.7726
            8   N5x N    20.3721  -20.0476
            9   C8x C    23.6998  -18.6499
            10  C8x C    21.5593  -15.1643
            11  C8x C    19.1615  -15.1643
            12  C8x C    19.1615  -19.3283
            13  C3b C    23.3721  -21.1002
            14  C8y C    21.5593  -13.7314
            15  C8x C    19.1322  -13.7899
            16  N1c N    22.7816  -13.0238
            17  C8x C    20.3721  -13.0764
            18  C5a C    22.7465  -11.6554
            19  C1b C    23.9863  -13.6905
            20  C1a C    23.9337  -10.9302
            21  O5a O    21.5183  -10.9829
            22  C1a C    25.1734  -12.9653
            23  N3a N    23.8700  -22.4000
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   11  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22    7   9 1
            23    8  12 2
            24   15  17 2
            25   13  23 3


entry: C07485
name: --- - Oxotremorine
formula: C12H18N2O
kcf:
ATOM        15
            1   N1y N     1.7276   -0.2828
            2   C5x C     1.8035    0.5138
            3   C1x C     2.4690   -0.6034
            4   C1b C     1.0414   -0.6931
            5   C1x C     2.5897    0.6931
            6   O5x O     1.1966    1.0448
            7   C1x C     3.0000    0.0000
            8   C3b C     0.3345   -0.3034
            9   C3b C    -0.3690    0.0862
            10  C1b C    -1.0690    0.4793
            11  N1y N    -1.8448    0.0379
            12  C1x C    -2.1138   -0.7828
            13  C1x C    -2.5414    0.5483
            14  C1x C    -2.9759   -0.7828
            15  C1x C    -3.2448    0.0379
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     4   8 1
            8     8   9 3
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15    5   7 1
            16   14  15 1


entry: C07486
name: --- - Nordazepam - Desmethyldiazepam - 7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one
formula: C15H11ClN2O
kcf:
ATOM        19
            1   C2y C     0.1759   -0.0828
            2   C8y C    -0.3034    0.4655
            3   C8y C     0.1793   -0.8931
            4   N2x N     1.0759   -0.0828
            5   C8y C    -0.3000    1.2552
            6   C8x C    -0.9931    0.0517
            7   C8x C    -0.5138   -1.2931
            8   C8x C     0.8828   -1.2897
            9   C1x C     1.5586    0.3724
            10  N1x N     0.6241    1.7862
            11  C8x C    -0.9966    1.6552
            12  C8y C    -1.6862    0.4552
            13  C8x C    -0.5103   -2.1000
            14  C8x C     0.8862   -2.0966
            15  C5x C     1.5552    1.2966
            16  C8x C    -1.6897    1.2517
            17  X   Cl   -2.3759    0.0448
            18  C8x C     0.1828   -2.5035
            19  O5x O     2.2448    1.7069
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 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   15  19 2
            19   10  15 1
            20   12  16 1
            21   14  18 1


entry: C07488
name: --- - DMPP - Dimethylphenylpiperazinium iodide - 1,1-Dimethyl-4-phenylpiperazinium Iodide
formula: C12H19N2. I
kcf:
ATOM        15
            1   N1y N    -0.1621    0.0483
            2   C8y C    -0.1621   -0.7552
            3   C1x C     0.5310    0.4517
            4   C1x C    -0.8586    0.4552
            5   C8x C    -0.8621   -1.1552
            6   C8x C     0.5310   -1.1552
            7   C1x C     0.5345    1.2552
            8   C1x C    -0.8586    1.2586
            9   C8x C    -0.8621   -1.9586
            10  C8x C     0.5310   -1.9586
            11  N2y N    -0.1586    1.6621 #+
            12  C8x C    -0.1621   -2.3621
            13  C1a C    -0.9793    2.2621
            14  C1a C     0.5621    2.2586
            15  X   I     2.3759   -0.3103 #-
BOND        15
            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     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14    8  11 1
            15   10  12 2


entry: C07489
name: --- - Glutethimide - 2-Ethyl-2-phenylglutarimide
formula: C13H15NO2
kcf:
ATOM        16
            1   C1z C    20.2059  -20.5512
            2   C8y C    21.4101  -19.8440
            3   C5x C    18.9667  -19.8672
            4   C1x C    20.2059  -21.9541
            5   C1b C    21.4042  -21.2467
            6   C8x C    22.6200  -20.5278
            7   C8x C    21.3925  -18.4411
            8   N1x N    17.7624  -20.5512
            9   O5x O    18.9667  -18.4528
            10  C1x C    18.9667  -22.6556
            11  C1a C    22.8071  -21.2467
            12  C8x C    23.8242  -19.8206
            13  C8x C    22.5968  -17.7337
            14  C5x C    17.7624  -21.9541
            15  C8x C    23.8125  -18.4234
            16  O5x O    16.5524  -22.6497
BOND        17
            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   10  14 1
            17   13  15 1


entry: C07490
name: --- - Trichloroethanol - 2,2,2-Trichloroethanol
formula: C2H3Cl3O
kcf:
ATOM        6
            1   C1d C    -0.2379    0.1379
            2   C1b C     0.4793   -0.2759
            3   X   Cl   -0.9552   -0.2759
            4   X   Cl   -0.2379    0.9655
            5   X   Cl   -0.2414   -0.6931
            6   O1a O     1.1931    0.1379
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1


entry: C07491
name: --- - Carbaril - Carbaryl
formula: C12H11NO2
kcf:
ATOM        15
            1   C8y C     0.5724    0.2793
            2   C8y C    -0.1414   -0.1379
            3   C8y C     1.2862   -0.1345
            4   C8x C     0.5759    1.1035
            5   O7a O    -0.8552    0.2759
            6   C8x C    -0.1448   -0.9621
            7   C8x C     1.2897   -0.9621
            8   C8x C     2.0035    0.2724
            9   C8x C     1.2931    1.5172
            10  C7a C    -1.5759   -0.1379
            11  C8x C     0.5724   -1.3793
            12  C8x C     2.0069    1.0966
            13  N1b N    -2.2931    0.2759
            14  O7a O    -1.5759   -0.9655
            15  C1a C    -3.0138   -0.1379
BOND        16
            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    8  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15    7  11 2
            16    9  12 1


entry: C07492
name: --- - Oxcarbazepine
formula: C15H12N2O2
kcf:
ATOM        19
            1   C8y C    23.8126  -17.2376
            2   N1y N    24.7452  -18.1821
            3   C8y C    23.8183  -15.9202
            4   C8x C    22.6642  -17.8964
            5   C8y C    25.9286  -18.1821
            6   C5a C    24.8093  -19.7093
            7   C5x C    25.3340  -14.9293
            8   C8x C    22.6700  -15.2616
            9   C8x C    21.5333  -17.2319
            10  C8y C    26.9312  -17.2493
            11  C8x C    26.3307  -19.4529
            12  N1a N    26.0569  -20.4788
            13  O5a O    23.4102  -20.4672
            14  C1x C    26.9312  -15.8562
            15  O5x O    25.3631  -13.5361
            16  C8x C    21.5333  -15.9202
            17  C8x C    28.2020  -17.5991
            18  C8x C    27.5957  -19.7910
            19  C8x C    28.5343  -18.8757
BOND        21
            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    7  14 1
            14    7  15 2
            15    8  16 2
            16   10  17 1
            17   11  18 2
            18   17  19 2
            19    9  16 1
            20   10  14 1
            21   18  19 1


entry: C07493
name: --- - 10-Hydroxycarbazepine - GP 47779
formula: C15H14N2O2
kcf:
ATOM        19
            1   C8y C    -0.7379    0.1966
            2   N1y N    -0.1862   -0.3621
            3   C8y C    -0.7345    0.9759
            4   C8x C    -1.4172   -0.1931
            5   C8y C     0.5138   -0.3621
            6   C5a C    -0.1897   -1.2655
            7   C1y C     0.1621    1.5621
            8   C8x C    -1.4138    1.3655
            9   C8x C    -2.0862    0.2000
            10  C8y C     1.1069    0.1897
            11  C8x C     0.7517   -1.1138
            12  N1a N     0.5897   -1.7207
            13  O5a O    -0.9759   -1.7138
            14  C1x C     1.1069    1.0138
            15  O1a O     0.1793    2.3862
            16  C8x C    -2.0862    0.9759
            17  C8x C     1.8586   -0.0172
            18  C8x C     1.5000   -1.3138
            19  C8x C     2.0552   -0.7724
BOND        21
            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    7  14 1
            14    7  15 1
            15    8  16 2
            16   10  17 1
            17   11  18 2
            18   17  19 2
            19    9  16 1
            20   10  14 1
            21   18  19 1


entry: C07494
name: --- - Soman
formula: C7H16FO2P
kcf:
ATOM        11
            1   C1d C     1.0655   -0.3034
            2   C1c C     0.3828    0.0862
            3   C1a C     1.6483   -0.7552
            4   C1a C     1.5241    0.2862
            5   C1a C     0.5724   -0.9448
            6   O2b O    -0.3448   -0.3517
            7   C1a C     0.3828    0.8793
            8   P1a P    -1.1448    0.1655
            9   C1a C    -1.8276    0.5586
            10  O3b O    -0.6655    0.9655
            11  X   F    -1.5862   -0.5897
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     6   8 1
            8     8   9 1
            9     8  10 2
            10    8  11 1


entry: C07495
name: --- - Dihydroxycarbazepine - 10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide
formula: C15H14N2O3
kcf:
ATOM        20
            1   C8y C    -0.8276    0.1241
            2   N1y N    -0.2759   -0.4345
            3   C8y C    -0.8241    0.9034
            4   C8x C    -1.5069   -0.2655
            5   C8y C     0.4241   -0.4345
            6   C5a C    -0.2793   -1.3379
            7   C1y C     0.0724    1.4897
            8   C8x C    -1.5035    1.2931
            9   C8x C    -2.1759    0.1276
            10  C8y C     1.0172    0.1172
            11  C8x C     0.6621   -1.1862
            12  N1a N     0.5000   -1.7931
            13  O5a O    -1.0655   -1.7862
            14  C1y C     1.0172    0.9414
            15  O1a O     0.0897    2.3138
            16  C8x C    -2.1759    0.9034
            17  C8x C     1.7690   -0.0897
            18  C8x C     1.4103   -1.3862
            19  O1a O     1.7310    1.3517
            20  C8x C     1.9655   -0.8448
BOND        22
            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    7  14 1
            14    7  15 1
            15    8  16 2
            16   10  17 1
            17   11  18 2
            18   14  19 1
            19   17  20 2
            20    9  16 1
            21   10  14 1
            22   18  20 1


entry: C07496
name: --- - Carbamazepine-10,11-epoxide - Carbamazepine epoxide
formula: C15H12N2O2
kcf:
ATOM        19
            1   C1y C     0.1138    1.5759
            2   C1y C     1.0586    1.0276
            3   C8y C    -0.7828    0.9897
            4   O2x O     1.0379    2.1172
            5   C8y C     1.0586    0.2034
            6   C8y C    -0.7862    0.2103
            7   C8x C    -1.4621    1.3793
            8   C8y C     0.4655   -0.3483
            9   C8x C     1.8103   -0.0034
            10  N1y N    -0.2345   -0.3483
            11  C8x C    -1.4655   -0.1793
            12  C8x C    -2.1345    0.9897
            13  C8x C     0.7034   -1.1000
            14  C8x C     2.0069   -0.7586
            15  C5a C    -0.2379   -1.2517
            16  C8x C    -2.1345    0.2138
            17  C8x C     1.4517   -1.3000
            18  N1a N     0.5414   -1.7069
            19  O5a O    -1.0241   -1.7000
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19    2   4 1
            20    8  10 1
            21   12  16 1
            22   14  17 1


entry: C07497
name: --- - Malathion
formula: C10H19O6PS2
kcf:
ATOM        19
            1   C1c C    26.3079  -17.5308
            2   S2a S    26.3079  -18.8700
            3   C1b C    25.1492  -16.8612
            4   C7a C    27.4666  -16.8612
            5   P1a P    26.3489  -20.3081
            6   C7a C    23.9905  -17.5308
            7   O7a O    28.6255  -17.5308
            8   O7a O    27.4666  -15.5161
            9   O2b O    27.6997  -20.3081
            10  O2b O    26.3489  -21.8628
            11  S0  S    24.6545  -20.3081
            12  O7a O    22.8318  -16.8612
            13  O7a O    23.9905  -18.8700
            14  C1b C    29.7899  -16.8612
            15  C1a C    28.7129  -19.1553
            16  C1a C    27.6940  -22.6315
            17  C1b C    21.6673  -17.5308
            18  C1a C    30.9486  -17.5308
            19  C1a C    20.5086  -16.8612
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 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   17  19 1


entry: C07498
name: --- - Malaoxon
formula: C10H19O7PS
kcf:
ATOM        19
            1   C1c C     0.1241    0.5655
            2   S2a S     0.1241   -0.2310
            3   C1b C    -0.5655    0.9655
            4   C7a C     0.8138    0.9655
            5   P1b P     0.1034   -1.2517
            6   C7a C    -1.2552    0.5655
            7   O7a O     1.5035    0.5655
            8   O7a O     0.8138    1.7586
            9   O2b O     0.8759   -1.2517
            10  O2b O     0.1034   -2.0966
            11  O3b O    -0.8172   -1.2517
            12  O7a O    -1.9448    0.9655
            13  O7a O    -1.2552   -0.2310
            14  C1b C     2.1966    0.9655
            15  C1a C     1.3966   -0.5621
            16  C1a C     0.8345   -2.5172
            17  C1b C    -2.6345    0.5655
            18  C1a C     2.9103    0.5517
            19  C1a C    -3.3276    0.9655
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 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   17  19 1


entry: C07499
name: --- - Phenylethylmalonamide - 2-Phenyl-2-ethylmalondiamide
formula: C11H14N2O2
kcf:
ATOM        15
            1   C1d C    -0.5000   -0.2793
            2   C8y C     0.2138    0.1345
            3   C5a C    -0.9138    0.4379
            4   C5a C    -0.9103   -0.9966
            5   C1b C     0.2103   -0.6966
            6   C8x C     0.9310   -0.2690
            7   C8x C     0.2034    0.9690
            8   N1a N    -0.5034    1.1552
            9   O5a O    -1.7414    0.4345
            10  N1a N    -0.4966   -1.7138
            11  O5a O    -1.7379   -0.9966
            12  C1a C     1.0414   -0.6966
            13  C8x C     1.6448    0.1483
            14  C8x C     0.9172    1.3897
            15  C8x C     1.6379    0.9793
BOND        15
            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   13  15 2
            15   14  15 1


entry: C07500
name: --- - Vigabatrin
formula: C6H11NO2
kcf:
ATOM        9
            1   C1c C    23.6410  -19.0753
            2   C1b C    24.8557  -18.3746
            3   C2b C    22.4264  -18.3805
            4   N1a N    23.6469  -20.4768
            5   C1b C    26.0703  -19.0636
            6   C2a C    21.2119  -19.0812
            7   C6a C    27.2850  -18.3688
            8   O6a O    28.4938  -19.0579
            9   O6a O    27.2791  -16.9614
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2


entry: C07501
name: --- - Felbamate
formula: C11H14N2O4
kcf:
ATOM        17
            1   C1c C    22.8142  -18.8475
            2   C8y C    22.8258  -17.4532
            3   C1b C    21.6008  -19.5416
            4   C1b C    24.0275  -19.5476
            5   C8x C    21.6125  -16.7475
            6   C8x C    24.0392  -16.7532
            7   O7a O    20.3933  -18.8416
            8   O7a O    25.2408  -18.8533
            9   C8x C    21.6125  -15.3417
            10  C8x C    24.0450  -15.3474
            11  C7a C    19.1800  -19.5300
            12  C7a C    26.4543  -19.5533
            13  C8x C    22.8317  -14.6474
            14  N1a N    17.9724  -18.8359
            15  O7a O    19.1741  -20.9359
            16  N1a N    27.6618  -18.8592
            17  O7a O    26.4543  -20.9593
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   10  13 1


entry: C07502
name: --- - Topiramate
formula: C12H21NO8S
kcf:
ATOM        22
            1   C1z C    25.3309  -17.5267
            2   C1y C    24.1301  -18.2229
            3   O2x O    26.3691  -18.4490
            4   O2x O    25.3309  -16.1287
            5   C1y C    22.9236  -17.5267
            6   O2x O    24.4261  -19.5802
            7   C1z C    25.9517  -19.7949
            8   C1x C    24.1242  -15.4269
            9   C1y C    22.9178  -16.1287
            10  O2x O    21.5952  -17.9559
            11  O2x O    21.5894  -15.6996
            12  C1z C    20.7716  -16.8307
            13  C1a C    19.7739  -15.8271
            14  C1a C    19.7739  -17.8108
            15  C1b C    26.7114  -17.5267
            16  O2a O    27.4075  -16.3202
            17  S4a S    28.7937  -16.3202
            18  O3c O    28.7881  -17.7123
            19  C1a C    25.5910  -21.1411
            20  C1a C    27.3454  -19.7949
            21  O3c O    30.1874  -16.3202
            22  N1a N    28.7937  -14.9265
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    6   7 1
            15    8   9 1
            16   11  12 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20    1  15 1 #Down
            21    7  19 1
            22    7  20 1
            23   17  21 2
            24   17  22 1


entry: C07503
name: --- - Tiagabine
formula: C20H25NO2S2
kcf:
ATOM        25
            1   C2c C    22.4077  -18.5378
            2   C8y C    21.1955  -19.2372
            3   C8y C    22.4077  -17.1332
            4   C2b C    23.6201  -19.2372
            5   C8y C    21.0555  -20.6244
            6   S2x S    19.9190  -18.6718
            7   C8y C    23.5442  -16.3171
            8   S2x S    21.2771  -16.3171
            9   C1b C    24.8266  -18.5378
            10  C8x C    19.6859  -20.9215
            11  C1a C    22.0989  -21.5628
            12  C8x C    18.9865  -19.7093
            13  C8x C    23.1131  -14.9825
            14  C1a C    24.8733  -16.7485
            15  C8x C    21.7083  -14.9825
            16  C1b C    26.0389  -19.2372
            17  N1y N    27.2513  -18.5378
            18  C1x C    27.2513  -17.1332
            19  C1x C    28.4693  -19.2372
            20  C1y C    28.4693  -16.4395
            21  C1x C    29.6700  -18.5378
            22  C1x C    29.6700  -17.1332
            23  C6a C    29.6700  -15.7227
            24  O6a O    30.8882  -16.4221
            25  O6a O    29.6584  -14.3238
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   23  24 1
            24   23  25 2
            25   10  12 2
            26   13  15 2
            27   21  22 1


entry: C07504
name: --- - Zonisamide
formula: C8H8N2O3S
kcf:
ATOM        14
            1   C8y C    23.5634  -18.1733
            2   C8y C    24.8901  -17.7427
            3   C8y C    23.5634  -19.5753
            4   C8x C    22.3533  -17.4751
            5   N5x N    25.7161  -18.8772
            6   O2x O    24.8958  -20.0117
            7   C8x C    22.3533  -20.2736
            8   C8x C    21.1373  -18.1733
            9   C8x C    21.1373  -19.5753
            10  C1b C    24.8901  -16.3434
            11  S4a S    26.1027  -15.6432
            12  O3c O    27.3145  -14.9436
            13  N1a N    25.4142  -14.4514
            14  O3c O    26.8139  -16.8745
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     5   6 1
            10    8   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   11  14 2


entry: C07505
name: --- - Ethosuximide
formula: C7H11NO2
kcf:
ATOM        10
            1   C1z C    30.2572  -15.7833
            2   C5x C    31.0718  -14.6371
            3   C1x C    28.9189  -15.3703
            4   C1b C    31.5607  -16.2779
            5   C1a C    29.4311  -16.9121
            6   N1x N    30.2341  -13.5199
            7   O5x O    32.4683  -14.6255
            8   C5x C    28.9016  -13.9681
            9   C1a C    31.5774  -17.6569
            10  O5x O    27.7611  -13.1534
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 2
            7     3   8 1
            8     4   9 1
            9     8  10 2
            10    6   8 1


entry: C07506
name: --- - Propantheline
formula: C23H30NO3
kcf:
ATOM        27
            1   C1y C    24.7933  -20.8572
            2   C8y C    23.5879  -21.5560
            3   C8y C    26.0744  -21.5443
            4   C7a C    24.7933  -19.4596
            5   C8y C    23.5936  -22.9595
            6   C8x C    22.3765  -20.8631
            7   C8y C    26.0104  -22.9478
            8   C8x C    27.2099  -20.8398
            9   O7a O    25.9928  -18.7491
            10  O7a O    23.5762  -18.7550
            11  O2x O    24.8049  -23.6581
            12  C8x C    22.3824  -23.6640
            13  C8x C    21.1654  -21.5619
            14  C8x C    27.2332  -23.6465
            15  C8x C    28.4386  -21.5210
            16  C1b C    25.9928  -17.3574
            17  C8x C    21.1595  -22.9652
            18  C8x C    28.4502  -22.9362
            19  C1b C    27.2041  -16.6586
            20  N1d N    27.2041  -15.2669 #+
            21  C1c C    28.4210  -14.5681
            22  C1c C    25.9928  -14.5681
            23  C1a C    28.4210  -15.9657
            24  C1a C    28.4210  -13.1763
            25  C1a C    29.6324  -15.2669
            26  C1a C    25.9870  -13.1706
            27  C1a C    24.7874  -15.2727
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 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   21  25 1
            25   22  26 1
            26   22  27 1
            27    7  11 1
            28   13  17 1
            29   15  18 1


entry: C07508
name: --- - Pirenzepine
formula: C19H21N5O2
kcf:
ATOM        26
            1   N1y N    24.3086  -17.5602
            2   C8y C    25.6420  -17.5543
            3   C8y C    23.4469  -16.6460
            4   C5a C    24.2619  -19.0042
            5   C8y C    26.4863  -16.6403
            6   N5x N    26.0088  -18.7362
            7   C8y C    23.4819  -15.2603
            8   C8x C    22.2358  -17.3214
            9   C1b C    25.5954  -19.7029
            10  O5a O    23.0859  -19.7494
            11  N1x N    26.4863  -15.3011
            12  C8x C    27.6973  -16.9197
            13  C8x C    27.2140  -19.0159
            14  C5x C    24.8850  -14.4569
            15  C8x C    22.2883  -14.5382
            16  C8x C    21.0421  -16.6053
            17  N1y N    25.6245  -21.1527
            18  C8x C    28.0642  -18.1017
            19  O5x O    24.9490  -12.9313
            20  C8x C    21.0714  -15.2079
            21  C1x C    24.3785  -21.8921
            22  C1x C    26.9580  -21.8455
            23  C1x C    24.3377  -23.3361
            24  C1x C    26.9172  -23.2952
            25  N1y N    25.6770  -24.0406
            26  C1a C    25.7003  -25.4903
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 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    7  15 1
            15    8  16 2
            16    9  17 1
            17   12  18 2
            18   14  19 2
            19   15  20 2
            20   17  21 1
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   11  14 1
            27   13  18 1
            28   16  20 1
            29   24  25 1


entry: C07509
name: --- - Diacetylmonoxime - 2,3-Butanedione monoxime
formula: C4H7NO2
kcf:
ATOM        7
            1   C2c C     0.1034    0.1759
            2   C5a C    -0.6138   -0.2345
            3   N2b N     0.8172   -0.2345
            4   C1a C     0.1034    1.0035
            5   C1a C    -1.3276    0.1759
            6   O5a O    -0.6138   -1.0621
            7   O1b O     1.5310    0.1759
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C07510
name: --- - Hexamethonium
formula: C12H30N2
kcf:
ATOM        14
            1   C1a C    18.1490  -15.7317
            2   N1d N    19.3597  -16.4327 #+
            3   C1b C    20.5705  -15.7317
            4   C1b C    21.7813  -16.4327
            5   C1b C    22.9921  -15.7317
            6   C1b C    24.2029  -16.4327
            7   C1b C    25.4137  -15.7317
            8   C1b C    26.6245  -16.4327
            9   N1d N    27.8353  -15.7317 #+
            10  C1a C    29.2561  -16.4327
            11  C1a C    18.1420  -17.1265
            12  C1a C    20.5705  -17.1337
            13  C1a C    29.2561  -14.8836
            14  C1a C    26.6175  -15.0307
BOND        13
            1     2   3 1
            2     7   8 1
            3     8   9 1
            4     3   4 1
            5     9  10 1
            6     2  11 1
            7     4   5 1
            8     2  12 1
            9     1   2 1
            10    9  13 1
            11    5   6 1
            12    9  14 1
            13    6   7 1


entry: C07511
name: --- - Mecamylamine - Versamine
formula: C11H21N
kcf:
ATOM        12
            1   C1z C    26.2846  -19.0463
            2   C1y C    25.0608  -18.3412
            3   C1z C    26.2846  -20.4565
            4   C1x C    24.6064  -19.6930
            5   C1x C    23.8315  -19.0463
            6   C1y C    25.0493  -21.0625
            7   C1x C    23.8315  -20.4565
            8   C1a C    27.4732  -18.3589
            9   C1a C    27.4403  -21.1770
            10  C1a C    26.2846  -21.8565
            11  N1b N    26.2846  -17.6463
            12  C1a C    27.4735  -16.9594
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    3   9 1
            11    3  10 1
            12    1  11 1
            13   11  12 1


entry: C07512
name: --- - Tetraethylammonium
formula: C8H20N
kcf:
ATOM        9
            1   N1d N     0.0000   -0.0034 #+
            2   C1b C    -0.7172    0.4138
            3   C1b C     0.0000   -0.8310
            4   C1b C    -0.0069    0.7931
            5   C1b C     0.7345   -0.3897
            6   C1a C    -1.4379   -0.0034
            7   C1a C    -0.7172   -1.2448
            8   C1a C     0.7103    1.2103
            9   C1a C     1.4345    0.0517
BOND        8
            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


entry: C07513
name: --- - Methoxamine
formula: C11H17NO3
kcf:
ATOM        15
            1   C8y C    25.7126  -19.3600
            2   C8y C    26.9414  -20.0389
            3   C1c C    25.7126  -17.9673
            4   C8x C    24.5246  -20.0916
            5   C8x C    26.9765  -21.4376
            6   O2a O    28.1353  -19.3660
            7   C1c C    26.9297  -17.2710
            8   O1a O    24.5070  -17.2650
            9   C8y C    24.4838  -21.4959
            10  C8x C    25.7769  -22.1631
            11  C1a C    29.3524  -20.0682
            12  C1a C    28.1410  -17.9732
            13  N1a N    26.9297  -15.8665
            14  O2a O    23.2898  -22.1631
            15  C1a C    22.0725  -21.4668
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 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    9  14 1
            14   14  15 1
            15    9  10 2


entry: C07514
name: --- - Amphetamine
formula: C9H13N
kcf:
ATOM        10
            1   C8y C    27.5800  -14.2800
            2   C8x C    26.3900  -13.5800
            3   C8x C    27.5800  -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
            10    6   8 1


entry: C07515
name: --- - Halothane
formula: C2HBrClF3
kcf:
ATOM        7
            1   C1d C    23.0008  -15.7383
            2   C1c C    24.2141  -16.4383
            3   X   F    21.7934  -16.4383
            4   X   F    23.0008  -14.3384
            5   X   F    22.9951  -17.1442
            6   X   Cl   24.2083  -17.8382
            7   X   Br   25.4275  -15.7442
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1


entry: C07516
name: --- - Enflurane
formula: C3H2ClF5O
kcf:
ATOM        10
            1   C1d C    21.2160  -16.6601
            2   C1c C    20.0090  -17.3599
            3   O2a O    22.4231  -17.3599
            4   X   F    21.2160  -15.2606
            5   X   F    21.2101  -18.0654
            6   X   F    18.7903  -16.6601
            7   X   Cl   20.0090  -18.7594
            8   C1c C    23.6359  -16.6601
            9   X   F    24.8489  -17.3599
            10  X   F    23.6359  -15.2606
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     8  10 1


entry: C07517
name: --- - Methoxyflurane
formula: C3H4Cl2F2O
kcf:
ATOM        8
            1   C1d C    25.7016  -18.6729
            2   C1c C    24.4893  -19.3723
            3   O2a O    26.9138  -19.3723
            4   X   F    25.7016  -17.2742
            5   X   F    25.6957  -20.0774
            6   X   Cl   23.2771  -18.6729
            7   X   Cl   24.4952  -20.7711
            8   C1a C    28.1259  -18.6729
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1


entry: C07518
name: --- - Isoflurane
formula: C3H2ClF5O
kcf:
ATOM        10
            1   C1d C    21.3153  -17.0799
            2   C1c C    22.5284  -16.3800
            3   X   F    20.1020  -16.3859
            4   X   F    21.3210  -18.4797
            5   X   F    21.3794  -15.6743
            6   O2a O    23.7357  -17.0799
            7   X   Cl   22.5284  -14.9802
            8   C1c C    24.9488  -16.3800
            9   X   F    26.1620  -17.0799
            10  X   F    24.9430  -14.9802
BOND        9
            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     6   8 1
            8     8   9 1
            9     8  10 1


entry: C07519
name: --- - Desflurane
formula: C3H2F6O
kcf:
ATOM        10
            1   C1d C    26.4254  -15.3300
            2   C1c C    27.6385  -14.6300
            3   X   F    25.2121  -14.6359
            4   X   F    26.4311  -16.7298
            5   X   F    26.4895  -13.9243
            6   O2a O    28.8458  -15.3300
            7   X   F    27.6385  -13.2302
            8   C1c C    30.0589  -14.6300
            9   X   F    31.2721  -15.3300
            10  X   F    30.0531  -13.2302
BOND        9
            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     6   8 1
            8     8   9 1
            9     8  10 1


entry: C07520
name: --- - Sevoflurane
formula: C4H3F7O
kcf:
ATOM        12
            1   C1c C    23.0068  -17.6046
            2   C1d C    23.0068  -15.9970
            3   C1d C    21.7955  -18.3094
            4   O2a O    24.2123  -18.3094
            5   X   F    22.9951  -14.5993
            6   X   F    24.3988  -15.9970
            7   X   F    21.5973  -16.0611
            8   X   F    20.5723  -18.9908
            9   X   F    21.0790  -17.0865
            10  X   F    22.4768  -19.5150
            11  C1b C    25.4238  -17.6046
            12  X   F    26.6351  -18.3094
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11   11  12 1


entry: C07521
name: --- - Thiopental
formula: C11H18N2O2S
kcf:
ATOM        16
            1   C1z C    -0.1276   -0.0276
            2   C5x C    -0.1276   -0.8552
            3   C5x C    -0.8448    0.3862
            4   C1c C     0.6931   -0.0276
            5   C1b C    -0.1310    0.7966
            6   N1x N    -0.8448   -1.2724
            7   O5x O     0.5897   -1.2724
            8   N1x N    -1.5655   -0.0276
            9   O5x O    -0.8448    1.2138
            10  C1b C     1.1000    0.6862
            11  C1a C     1.1069   -0.7448
            12  C1a C     0.5862    1.2103
            13  C2y C    -1.5655   -0.8552
            14  C1b C     1.9276    0.6862
            15  S0  S    -2.2828   -1.2724
            16  C1a C     2.3379    1.4000
BOND        16
            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   14  16 1
            16    8  13 1


entry: C07522
name: --- - Etomidate - 1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester
formula: C14H16N2O2
kcf:
ATOM        18
            1   N4y N    31.2994  -15.8221
            2   C8y C    32.6415  -15.4161
            3   C1c C    30.0683  -15.1128
            4   C8x C    31.2771  -17.2326
            5   C8x C    33.4329  -16.5655
            6   C8y C    28.8547  -15.8221
            7   C1a C    30.0683  -13.7114
            8   N5x N    32.6034  -17.6859
            9   C8x C    27.6411  -15.1128
            10  C8x C    28.8547  -17.2175
            11  C8x C    26.4216  -15.8221
            12  C8x C    27.6411  -17.9209
            13  C8x C    26.3575  -17.2292
            14  C7a C    32.6415  -14.0132
            15  O7a O    33.8320  -13.3260
            16  O7a O    31.4183  -13.3067
            17  C1b C    35.0337  -14.0200
            18  C1a C    36.2218  -13.3341
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13    5   8 1
            14   12  13 1
            15    2  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1


entry: C07523
name: --- - Propofol - 2,6-Diisopropylphenol
formula: C12H18O
kcf:
ATOM        13
            1   C8y C    24.1226  -18.3979
            2   C8y C    25.3400  -17.6989
            3   C1c C    22.9112  -17.6989
            4   C8x C    24.1226  -19.7958
            5   C8y C    26.5514  -18.3979
            6   O1a O    25.3457  -16.3010
            7   C1a C    22.9112  -16.3010
            8   C1a C    21.6996  -18.3979
            9   C8x C    25.3400  -20.5005
            10  C1c C    27.7688  -17.6989
            11  C8x C    26.5514  -19.7958
            12  C1a C    28.9804  -18.3979
            13  C1a C    27.7688  -16.3010
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   10  13 1
            13    9  11 2


entry: C07524
name: --- - Midazolam
formula: C18H13ClFN3
kcf:
ATOM        23
            1   C8y C    24.6209  -15.8930
            2   C8y C    24.6149  -17.1613
            3   N4y N    26.1115  -15.0337
            4   C8x C    23.5044  -15.2440
            5   C2y C    25.3866  -18.0383
            6   C8x C    23.5102  -17.8220
            7   C8y C    27.5963  -15.8228
            8   C8y C    26.3980  -13.3735
            9   C8x C    22.3937  -15.8987
            10  C8y C    25.3925  -19.3417
            11  N2x N    26.8247  -18.0383
            12  C8y C    22.3994  -17.1790
            13  C1x C    27.6021  -17.3075
            14  C8x C    28.8121  -14.6536
            15  N5x N    28.0698  -13.1338
            16  C1a C    25.2230  -12.1692
            17  C8y C    26.5207  -19.9732
            18  C8x C    24.2701  -19.9790
            19  X   Cl   21.2947  -17.8277
            20  C8x C    26.5265  -21.2767
            21  X   F    27.6780  -19.2951
            22  C8x C    24.2759  -21.2826
            23  C8x C    25.3983  -21.9197
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 2
            15    8  16 1
            16   10  17 1
            17   10  18 2
            18   12  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23    9  12 1
            24   11  13 1
            25   14  15 1
            26   22  23 2


entry: C07525
name: --- - Ketamine
formula: C13H16ClNO
kcf:
ATOM        16
            1   C1z C    26.8789  -17.0046
            2   C8y C    25.6677  -17.7093
            3   C5x C    28.2766  -16.9929
            4   C1x C    26.1627  -15.7991
            5   N1b N    27.5720  -18.2160
            6   C8y C    24.4506  -17.0105
            7   C8x C    25.6677  -19.1070
            8   C1x C    28.9638  -15.7758
            9   O5x O    28.9871  -18.2043
            10  C1x C    26.8556  -14.5820
            11  C1a C    26.8789  -19.4272
            12  C8x C    23.2392  -17.7093
            13  X   Cl   24.4622  -15.6128
            14  C8x C    24.4563  -19.8116
            15  C1x C    28.2533  -14.5646
            16  C8x C    23.2392  -19.1070
BOND        17
            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    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1


entry: C07526
name: --- - Tetracaine
formula: C15H24N2O2
kcf:
ATOM        19
            1   C8y C    25.5212  -17.9670
            2   C7a C    26.7355  -18.6618
            3   C8x C    25.5212  -16.5600
            4   C8x C    24.3067  -18.6677
            5   O7a O    27.9499  -17.9670
            6   O7a O    26.7355  -20.0689
            7   C8x C    24.3067  -15.8535
            8   C8x C    23.0981  -17.9728
            9   C1b C    29.1642  -18.6560
            10  C8y C    23.0923  -16.5600
            11  C1b C    30.3785  -17.9611
            12  N1b N    21.8721  -15.8594
            13  N1c N    31.5930  -18.6501
            14  C1b C    20.6695  -16.5600
            15  C1a C    32.7956  -17.9494
            16  C1a C    31.5930  -20.0513
            17  C1b C    19.4610  -15.8594
            18  C1b C    18.2524  -16.5600
            19  C1a C    17.0497  -15.8594
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 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 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19    8  10 2


entry: C07527
name: --- - Benzocaine - Ethyl aminobenzoate
formula: C9H11NO2
kcf:
ATOM        12
            1   C8y C    20.6329  -17.3424
            2   C7a C    21.8450  -18.0357
            3   C8x C    20.6329  -15.9380
            4   C8x C    19.4209  -18.0416
            5   O7a O    23.0569  -17.3424
            6   O7a O    21.8450  -19.4401
            7   C8x C    19.4209  -15.2330
            8   C8x C    18.2148  -17.3481
            9   C1b C    24.2688  -18.0299
            10  C8y C    18.2089  -15.9380
            11  C1a C    25.4808  -17.3365
            12  N1a N    16.9911  -15.2388
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12    8  10 2


entry: C07528
name: --- - Mepivacaine
formula: C15H22N2O
kcf:
ATOM        18
            1   C8y C    23.8447  -18.7305
            2   N1b N    25.0770  -19.4430
            3   C8y C    22.6183  -19.4487
            4   C8y C    23.8447  -17.3112
            5   C5a C    26.3033  -18.7245
            6   C8x C    21.3918  -18.7305
            7   C1a C    22.6241  -20.8620
            8   C8x C    22.6183  -16.6046
            9   C1a C    25.0653  -16.6046
            10  C1y C    27.5298  -19.4430
            11  O5a O    26.2916  -17.6499
            12  C8x C    21.3918  -17.3112
            13  N1y N    27.5182  -20.8678
            14  C1x C    28.7621  -18.7421
            15  C1x C    28.7445  -21.5862
            16  C1a C    26.2976  -21.5512
            17  C1x C    29.9885  -19.4604
            18  C1x C    29.9768  -20.8795
BOND        19
            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     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18    8  12 1
            19   17  18 1


entry: C07529
name: --- - Bupivacaine - Marcaine
formula: C18H28N2O
kcf:
ATOM        21
            1   C1y C    27.5705  -18.7193
            2   N1y N    27.5588  -20.1460
            3   C5a C    26.3417  -17.9972
            4   C1x C    28.8050  -18.0088
            5   C1x C    28.7876  -20.8622
            6   C1b C    26.3360  -20.8215
            7   N1b N    25.1188  -18.7193
            8   O5a O    26.3301  -16.9197
            9   C1x C    30.0338  -18.7367
            10  C1x C    30.0280  -20.1577
            11  C1b C    25.1362  -20.1168
            12  C8y C    23.8843  -18.0029
            13  C1b C    23.9191  -20.8040
            14  C8y C    22.6556  -18.7250
            15  C8y C    23.8843  -16.5819
            16  C1a C    23.9075  -22.2016
            17  C8x C    21.4209  -18.0029
            18  C1a C    22.7136  -20.0937
            19  C8x C    22.6556  -15.8774
            20  C1a C    25.1072  -15.8774
            21  C8x C    21.4209  -16.5819
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 2
            21    9  10 1
            22   19  21 1


entry: C07530
name: --- - Etidocaine
formula: C17H28N2O
kcf:
ATOM        20
            1   C8y C    18.6827  -16.7185
            2   N1b N    19.9172  -17.4323
            3   C8y C    17.4542  -17.4381
            4   C8y C    18.6827  -15.2969
            5   C5a C    21.1458  -16.7126
            6   C8x C    16.2255  -16.7185
            7   C1a C    17.4600  -18.8539
            8   C8x C    17.4542  -14.5889
            9   C1a C    19.9055  -14.5889
            10  C1c C    22.3745  -17.4323
            11  O5a O    21.1342  -15.6362
            12  C8x C    16.2255  -15.2969
            13  N1c N    23.6090  -16.7126
            14  C1b C    22.3685  -18.8248
            15  C1b C    24.8435  -17.4323
            16  C1b C    23.6090  -15.2969
            17  C1a C    23.5739  -19.5209
            18  C1b C    26.0603  -16.7126
            19  C1a C    24.8435  -14.5831
            20  C1a C    27.2771  -17.3972
BOND        20
            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     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20    8  12 1


entry: C07531
name: --- - Prilocaine
formula: C13H20N2O
kcf:
ATOM        16
            1   C8y C    19.9828  -18.3051
            2   N1b N    21.2173  -19.0214
            3   C8y C    18.7484  -19.0272
            4   C8x C    19.9828  -16.8786
            5   C5a C    22.4459  -18.2935
            6   C8x C    17.5198  -18.3051
            7   C1a C    18.7601  -20.4420
            8   C8x C    18.7484  -16.1683
            9   C1c C    23.6686  -19.0214
            10  O5a O    22.5042  -17.2164
            11  C8x C    17.5198  -16.8786
            12  N1b N    24.9029  -18.2935
            13  C1a C    23.6628  -20.4130
            14  C1b C    26.1432  -19.0214
            15  C1b C    27.3601  -18.2935
            16  C1a C    28.5770  -18.9806
BOND        16
            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 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    8  11 1


entry: C07532
name: --- - Ropivacaine
formula: C17H26N2O
kcf:
ATOM        20
            1   C1y C    27.6033  -19.4555
            2   N1y N    27.5683  -20.8366
            3   C5a C    26.3734  -18.7385
            4   C1x C    28.8386  -18.7560
            5   C1x C    28.8213  -21.6060
            6   C1b C    26.3675  -21.5651
            7   N1b N    25.1496  -19.4555
            8   O5a O    26.3618  -17.6603
            9   C1x C    30.0684  -19.4729
            10  C1x C    30.1327  -20.8950
            11  C8y C    23.9140  -18.6044
            12  C8y C    22.6843  -19.3212
            13  C8y C    23.9140  -17.1824
            14  C8x C    21.4488  -18.6044
            15  C1a C    22.6958  -20.6443
            16  C8x C    22.6843  -16.4713
            17  C1a C    25.1380  -16.4713
            18  C8x C    21.4488  -17.1824
            19  C1b C    26.3735  -22.9599
            20  C1a C    25.1764  -23.6580
BOND        21
            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    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 2
            18    9  10 1
            19   16  18 1
            20    6  19 1
            21   19  20 1


entry: C07533
name: --- - Prenalterol
formula: C12H19NO3
kcf:
ATOM        16
            1   C8y C    20.6350  -18.3110
            2   C8x C    20.6407  -19.7211
            3   C8x C    19.4172  -17.6118
            4   O2a O    21.8411  -17.6061
            5   C8x C    19.4230  -20.4203
            6   C8x C    18.2168  -18.3168
            7   C1b C    23.0530  -18.3053
            8   C8y C    18.2111  -19.7211
            9   C1c C    24.2591  -17.6002
            10  O1a O    16.9933  -20.4144
            11  C1b C    25.4769  -18.2936
            12  O1a O    24.2591  -16.2018
            13  N1b N    26.6887  -17.5885
            14  C1c C    27.8948  -18.2877
            15  C1a C    29.1010  -17.5828
            16  C1a C    27.8948  -19.6861
BOND        16
            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    9  12 1 #Up
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16    6   8 2


entry: C07534
name: --- - Ethynyl estradiol - 17alpha-Ethinyl estradiol - Ethinyl estradiol - Ethinylestradiol
formula: C20H24O2
kcf:
ATOM        22
            1   C8x C    25.6900  -16.3100
            2   C8y C    25.6900  -17.7100
            3   C8x C    26.9024  -18.4100
            4   C8y C    28.1149  -17.7100
            5   C8y C    28.1149  -16.3100
            6   C8x C    26.9024  -15.6100
            7   C1x C    29.3273  -18.4100
            8   C1x C    30.5397  -17.7100
            9   C1y C    30.5397  -16.3100
            10  C1y C    29.3273  -15.6100
            11  C1y C    31.7522  -15.6100
            12  C1z C    31.7522  -14.2100
            13  C1x C    30.5397  -13.5100
            14  C1x C    29.3273  -14.2100
            15  C1x C    33.0837  -16.0426
            16  C1x C    33.9066  -14.9100
            17  C1z C    33.0837  -13.7774
            18  O1a O    24.4776  -18.4100
            19  C1a C    31.7522  -12.8100
            20  O1a O    33.0837  -12.3774
            21  C3b C    34.4360  -13.4150
            22  C3a C    35.7883  -13.0527
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3


entry: C07535
name: --- - Benzpyrene - Benzo[a]pyrene
formula: C20H12
kcf:
ATOM        20
            1   C8y C    24.0100  -18.1300
            2   C8y C    25.2000  -17.4300
            3   C8y C    22.8200  -17.4300
            4   C8y C    24.0100  -19.5300
            5   C8y C    25.2000  -16.0300
            6   C8y C    26.4600  -18.1300
            7   C8y C    21.6300  -18.1300
            8   C8x C    22.8200  -16.0300
            9   C8x C    22.8200  -20.2300
            10  C8x C    25.2000  -20.2300
            11  C8x C    24.0100  -15.3300
            12  C8x C    26.4600  -15.3300
            13  C8x C    26.4600  -19.5300
            14  C8x C    27.6500  -17.4300
            15  C8y C    21.6300  -19.5300
            16  C8x C    20.3700  -17.4300
            17  C8x C    27.6500  -16.0300
            18  C8x C    20.4400  -20.2300
            19  C8x C    19.1800  -18.1300
            20  C8x C    19.1800  -19.5300
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 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1


entry: C07536
name: --- - Amobarbital
formula: C11H18N2O3
kcf:
ATOM        16
            1   C1z C    20.9187  -17.4474
            2   C5x C    20.9187  -18.8579
            3   C5x C    19.7006  -16.7423
            4   C1b C    22.4050  -17.4533
            5   C1b C    20.9071  -16.0952
            6   N1x N    19.7006  -19.5633
            7   O5x O    22.1311  -19.5633
            8   N2x N    18.4767  -17.4474
            9   O5x O    19.7006  -15.3377
            10  C1b C    23.1103  -16.4509
            11  C1a C    22.1195  -15.3841
            12  C2y C    18.4767  -18.8579
            13  C1c C    24.5440  -16.4566
            14  O1a O    17.2525  -19.5633
            15  C1a C    25.2493  -17.6748
            16  C1a C    25.2493  -15.2385
BOND        16
            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   12  14 1
            14   13  15 1
            15   13  16 1
            16    8  12 2


entry: C07537
name: --- - Ethylmorphine
formula: C19H23NO3
kcf:
ATOM        23
            1   C1z C    28.5970  -16.3075
            2   C8y C    28.5970  -14.9828
            3   C1y C    29.7821  -17.0045
            4   C1y C    27.4815  -16.9349
            5   C1x C    29.7821  -15.6801
            6   C8y C    27.4815  -14.3554
            7   C8y C    29.7821  -14.3554
            8   C1y C    30.8976  -16.3075
            9   C2x C    29.7821  -18.2594
            10  O2x O    26.1570  -15.6102
            11  C1y C    27.4815  -18.2594
            12  C1x C    32.0129  -15.6801
            13  C8y C    27.4815  -13.0309
            14  C1x C    30.8976  -15.0525
            15  C8x C    29.7821  -13.0309
            16  N1y N    32.0129  -17.0045
            17  C2x C    28.5970  -18.9565
            18  O1a O    26.3662  -18.9565
            19  C8x C    28.6667  -12.4035
            20  O2a O    26.3662  -12.4035
            21  C1b C    25.1810  -13.0309
            22  C1a C    33.4125  -17.0045
            23  C1a C    24.0106  -12.2963
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
            27   21  23 1


entry: C07538
name: --- - Benzphetamine
formula: C17H21N
kcf:
ATOM        18
            1   C8y C    -1.7862   -0.2103
            2   C1b C    -1.0690    0.2069
            3   C8x C    -1.7862   -1.0379
            4   C8x C    -2.5035    0.2069
            5   C1c C    -0.3552   -0.2069
            6   C8x C    -2.5035   -1.4517
            7   C8x C    -3.2241   -0.2103
            8   N1c N     0.3621    0.2069
            9   C1a C    -0.3517   -1.0310
            10  C8x C    -3.2241   -1.0379
            11  C1b C     1.0759   -0.2034
            12  C1a C     0.3586    1.0345
            13  C8y C     1.7897    0.2103
            14  C8x C     2.5035   -0.2034
            15  C8x C     1.7862    1.0345
            16  C8x C     3.2172    0.2103
            17  C8x C     2.5000    1.4483
            18  C8x C     3.2138    1.0345
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  10 2
            19   17  18 1


entry: C07539
name: --- - Aminopyrine - 4-Dimethylaminoantipyrine
formula: C13H17N3O
kcf:
ATOM        17
            1   C8x C    18.4499  -18.2596
            2   C8x C    18.4499  -19.6589
            3   C8x C    19.6617  -20.3586
            4   C8x C    20.8735  -19.6589
            5   C8y C    20.8735  -18.2596
            6   C8x C    19.6617  -17.5600
            7   N4y N    22.1040  -17.5490
            8   N4y N    23.4388  -17.9711
            9   C8y C    24.2518  -16.8323
            10  C8y C    23.4201  -15.7071
            11  C8y C    22.0929  -16.1504
            12  O5x O    20.9559  -15.3383
            13  C1a C    23.8824  -19.2995
            14  C1a C    25.6556  -16.8207
            15  N1c N    23.4201  -14.3078
            16  C1a C    24.6151  -13.6183
            17  C1a C    22.2022  -13.6043
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13   11  12 2
            14    8  13 1
            15    9  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 1


entry: C07540
name: --- - 6-Methylergoline
formula: C15H18N2
kcf:
ATOM        17
            1   C8y C    -0.5241   -0.5828
            2   C8y C    -0.5241    0.2138
            3   C8y C     0.1621   -0.9793
            4   C8y C    -1.2138   -0.9793
            5   C1y C     0.1655    0.6034
            6   C8x C    -1.2103    0.6069
            7   C1x C     0.8448   -0.5897
            8   C8x C     0.1621   -1.7759
            9   N4x N    -1.2138   -1.7759
            10  C8x C    -1.9035   -0.5828
            11  C1y C     0.8517    0.2103
            12  C1x C     0.1655    1.4000
            13  C8x C    -1.9035    0.2138
            14  N1y N     1.5345    0.6034
            15  C1x C     0.8517    1.7931
            16  C1x C     1.5345    1.4000
            17  C1a C     2.2276    0.2103
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17    7  11 1
            18    8   9 1
            19   10  13 2
            20   15  16 1


entry: C07541
name: --- - Lysergic acid
formula: C16H16N2O2
kcf:
ATOM        20
            1   C8y C    -0.6586   -1.0138
            2   C8y C    -0.6586   -0.2138
            3   C8y C     0.0310   -1.4138
            4   C8y C    -1.3517   -1.4138
            5   C2y C     0.0345    0.1759
            6   C8x C    -1.3483    0.1793
            7   C1x C     0.7207   -1.0207
            8   C8x C     0.0310   -2.2138
            9   N4x N    -1.3517   -2.2138
            10  C8x C    -2.0414   -1.0138
            11  C1y C     0.7276   -0.2172
            12  C2x C     0.0345    0.9759
            13  C8x C    -2.0414   -0.2138
            14  N1y N     1.4138    0.1759
            15  C1y C     0.7276    1.3724
            16  C1x C     1.4138    0.9759
            17  C1a C     2.1069   -0.2172
            18  C6a C     0.7310    2.1724
            19  O6a O     1.4207    2.5690
            20  O6a O     0.0414    2.5724
BOND        23
            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     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 2
            20    7  11 1
            21    8   9 1
            22   10  13 2
            23   15  16 1


entry: C07542
name: --- - Lysergic acid diethylamide - LSD - Lysergide
formula: C20H25N3O
kcf:
ATOM        24
            1   C8y C    23.9020  -22.1070
            2   C8y C    23.9020  -20.7396
            3   C8y C    25.0765  -22.7789
            4   C8y C    22.7158  -22.7789
            5   C2y C    25.0825  -20.0675
            6   C8x C    22.7217  -20.0618
            7   C1x C    26.2511  -22.1187
            8   C8x C    25.0765  -24.1462
            9   N4x N    22.7158  -24.1462
            10  C8x C    21.5413  -22.1070
            11  C1y C    26.2628  -20.7454
            12  C2x C    25.0825  -18.7061
            13  C8x C    21.5413  -20.7396
            14  N1y N    27.4315  -20.0675
            15  C1y C    26.2628  -18.0283
            16  C1x C    27.4315  -18.7061
            17  C1a C    28.6177  -20.7454
            18  C5a C    26.2687  -16.6726
            19  N1c N    27.4490  -15.9948
            20  O5a O    25.0882  -15.9888
            21  C1b C    27.4432  -14.6391
            22  C1b C    28.6118  -16.6609
            23  C1a C    28.6060  -13.9729
            24  C1a C    29.7863  -15.9888
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     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    7  11 1
            25    8   9 1
            26   10  13 2
            27   15  16 1


entry: C07543
name: --- - Ergonovine - Ergometrine
formula: C19H23N3O2
kcf:
ATOM        24
            1   C8x C     5.4305  -10.1233
            2   C8x C     5.4305  -11.4895
            3   C8x C     6.6165   -9.4403
            4   C8y C     7.7956  -10.1233
            5   C1x C    10.1559  -11.4996
            6   C2y C     8.9817   -9.4453
            7   C1y C    10.1561  -10.1362
            8   N1y N    11.3416   -9.4645
            9   C1y C    10.1785   -7.4112
            10  C2x C     8.9928   -8.0826
            11  C8y C     7.7898  -11.4895
            12  C8y C     6.6132  -12.1667
            13  N4x N     6.6116  -13.5243
            14  C8x C     8.9630  -13.5272
            15  C8y C     8.9646  -12.1697
            16  C5a C    10.1896   -6.0450
            17  N1b N    11.3783   -5.3717
            18  O5a O     9.0122   -5.3522
            19  C1c C    12.5557   -6.0644
            20  C1b C    13.7445   -5.3911
            21  C1a C    12.5191  -10.1574
            22  C1a C    12.5446   -7.4306
            23  C1x C    11.3559   -8.1039
            24  O1a O    14.9323   -6.0902
BOND        27
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10   19  22 1 #Down
            11    8  23 1
            12   23   9 1
            13    9  10 1
            14   10   6 2
            15    4  11 1
            16   15   5 1
            17    5   7 1
            18    6   4 1
            19   11  12 2
            20   12  13 1
            21   14  15 2
            22   15  11 1
            23   13  14 1
            24    1   2 2
            25    9  16 1 #Up
            26    2  12 1
            27   20  24 1


entry: C07544
name: --- - Ergotamine
formula: C33H35N5O5
kcf:
ATOM        43
            1   C8y C    25.0835  -16.7656
            2   C8y C    25.0835  -18.0923
            3   C8y C    26.2324  -18.7556
            4   C1x C    27.3814  -18.0923
            5   C1y C    27.3814  -16.7656
            6   C2y C    26.2324  -16.1022
            7   C8x C    23.9345  -16.1022
            8   C8x C    22.7855  -16.7656
            9   C8x C    22.7855  -18.0923
            10  C8y C    23.9345  -18.7556
            11  N4x N    23.9345  -20.0821
            12  C8x C    26.2324  -20.0821
            13  N1y N    28.5303  -16.1022
            14  C1x C    28.5303  -14.7755
            15  C1y C    27.3813  -14.1122
            16  C2x C    26.2324  -14.7755
            17  C1a C    29.6813  -16.7666
            18  C5a C    27.3813  -12.7856
            19  O5a O    26.2503  -12.1325
            20  N1b N    29.0125  -12.1119
            21  C1z C    30.6188  -12.7711
            22  O2x O    31.7394  -12.1239
            23  C1z C    32.8708  -12.7771
            24  N1y N    32.8708  -14.1038
            25  C5x C    30.6188  -14.0978
            26  C1y C    34.0197  -14.7672
            27  C5x C    35.1686  -14.1038
            28  N1y N    35.1686  -12.7771
            29  C1y C    34.0197  -12.1138
            30  O5x O    36.3195  -14.7683
            31  C1x C    36.3123  -12.1169
            32  C1x C    36.3123  -10.7902
            33  C1x C    34.0198  -10.7955
            34  O5x O    29.6576  -15.0567
            35  C1a C    30.6188  -11.4443
            36  C1b C    34.0196  -16.1021
            37  C8y C    35.1828  -16.7739
            38  C8x C    35.1825  -18.0922
            39  C8x C    36.3314  -18.7558
            40  C8x C    37.4805  -18.0927
            41  C8x C    37.4808  -16.7744
            42  C8x C    36.3319  -16.1108
            43  O1a O    32.8708  -11.4504
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12   10  11 1
            13    3  12 2
            14   11  12 1
            15    5  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19    6  16 2
            20   13  17 1
            21   18  19 2
            22   18  20 1
            23   21  20 1 #Down
            24   15  18 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 1
            29   25  24 1
            30   24  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   23  29 1
            35   27  30 2
            36   28  31 1
            37   31  32 1
            38   29  33 1
            39   33  32 1
            40   25  34 2
            41   21  35 1 #Up
            42   36  37 1
            43   37  38 2
            44   38  39 1
            45   39  40 2
            46   40  41 1
            47   41  42 2
            48   37  42 1
            49   26  36 1 #Down
            50   23  43 1 #Down


entry: C07545
name: --- - alpha-Ergocryptine
formula: C32H41N5O5
kcf:
ATOM        42
            1   C1z C     1.8310    1.1862
            2   N1y N     1.8276    0.4138
            3   C1y C     2.5035    1.5724
            4   O2x O     1.1586    1.5724
            5   O1a O     1.8276    1.9621
            6   C1y C     2.4966    0.0241
            7   C5x C     0.4862    0.4103
            8   N1y N     3.1793    1.1828
            9   C1x C     2.5035    2.3483
            10  C1z C     0.4862    1.1862
            11  C5x C     3.1759    0.4069
            12  C1b C     2.4931   -0.7517
            13  O5x O    -0.0690   -0.1414
            14  C1x C     3.8483    1.5655
            15  C1x C     3.8517    2.3448
            16  N1b N    -0.5000    1.6172
            17  C1c C     0.4828    2.0172
            18  O5x O     3.8483    0.0172
            19  C1c C     1.8172   -1.1379
            20  C5a C    -1.3862    1.1966
            21  C1a C     1.1966    2.4345
            22  C1a C    -0.2414    2.4276
            23  C1a C     1.8138   -1.9138
            24  C1a C     1.1517   -0.7448
            25  C1y C    -1.3862    0.4172
            26  O5a O    -2.0552    1.5828
            27  C2x C    -2.0586    0.0345
            28  C1x C    -0.7138    0.0345
            29  C2y C    -2.0586   -0.7448
            30  N1y N    -0.7138   -0.7448
            31  C8y C    -2.7345   -1.1310
            32  C1y C    -1.3862   -1.1345
            33  C1a C    -0.0379   -1.1345
            34  C8y C    -2.7345   -1.9138
            35  C8x C    -3.4069   -0.7414
            36  C1x C    -1.3931   -1.9207
            37  C8y C    -2.0621   -2.3000
            38  C8y C    -3.4103   -2.3000
            39  C8x C    -4.0828   -1.1310
            40  C8x C    -2.0621   -3.0793
            41  N4x N    -3.4103   -3.0793
            42  C8x C    -4.0828   -1.9138
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   25  20 1 #Up
            25   20  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   37  40 2
            40   38  41 1
            41   38  42 1
            42    7  10 1
            43    8  11 1
            44   14  15 1
            45   30  32 1
            46   36  37 1
            47   39  42 2
            48   40  41 1


entry: C07546
name: --- - Succinylcholine
formula: C14H30N2O4
kcf:
ATOM        20
            1   N1d N    32.7756  -17.0682 #+
            2   C1b C    31.5918  -16.3801
            3   C1b C    30.4079  -17.0682
            4   O7a O    29.2241  -16.3801
            5   C7a C    28.0403  -17.0682
            6   C1b C    26.8565  -16.3801
            7   O7a O    28.0403  -18.4329
            8   C1b C    25.6435  -17.0799
            9   C7a C    24.4597  -16.3918
            10  O7a O    23.2759  -17.0799
            11  O7a O    24.4597  -15.0271
            12  C1b C    22.0921  -16.3918
            13  C1b C    20.9082  -17.0799
            14  N1d N    19.7244  -16.3918 #+
            15  C1a C    18.5120  -15.6918
            16  C1a C    33.9880  -17.7682
            17  C1a C    20.4351  -15.1648
            18  C1a C    19.0317  -17.5876
            19  C1a C    32.0649  -18.2952
            20  C1a C    33.4683  -15.8724
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    1  16 1
            16   14  17 1
            17   14  18 1
            18    1  19 1
            19    1  20 1


entry: C07547
name: --- - Tubocurarine
formula: C37H41N2O6
kcf:
ATOM        45
            1   C8y C    26.3816  -17.1695
            2   C8y C    25.7032  -15.9824
            3   C1y C    25.6915  -18.3623
            4   C8y C    27.7498  -17.1752
            5   C8y C    26.3875  -14.8420
            6   O2x O    25.0075  -14.7720
            7   C1x C    24.9899  -19.5435
            8   N2y N    26.3698  -19.5492 #+
            9   C8x C    28.4458  -15.9941
            10  C1x C    28.4341  -18.3682
            11  C8y C    27.7558  -14.8711
            12  O1a O    25.7032  -13.6024
            13  C8y C    23.6274  -14.8011
            14  C8y C    23.6098  -19.5318
            15  C1x C    27.7441  -19.5552
            16  C1a C    25.6798  -20.7363
            17  C1a C    27.0482  -20.7305
            18  O2a O    28.4575  -13.6141
            19  C8x C    22.9491  -16.0525
            20  C8x C    22.9374  -13.6200
            21  C8x C    22.9140  -20.7188
            22  C8x C    22.9431  -18.3388
            23  C1a C    27.7675  -12.4096
            24  C8x C    21.5691  -16.0175
            25  C8x C    21.5574  -13.6258
            26  C8y C    21.5397  -20.7071
            27  C8x C    21.5632  -18.3271
            28  C8y C    20.8848  -14.8245
            29  O2x O    18.8208  -20.6893
            30  C8y C    20.8557  -19.5084
            31  C1x C    19.5048  -14.8305
            32  C8y C    18.1307  -19.6137
            33  O1a O    19.4816  -19.5608
            34  C1y C    18.8208  -16.0409
            35  C8x C    18.8208  -18.4208
            36  C8y C    16.7567  -19.6137
            37  C8y C    18.1307  -17.2279
            38  N1y N    18.1307  -14.8421
            39  C8x C    16.0607  -18.4208
            40  O2a O    16.0607  -20.8066
            41  C8y C    16.7567  -17.2279
            42  C1x C    16.7567  -14.8421
            43  C1a C    18.8208  -13.6492
            44  C1a C    16.7567  -22.0053
            45  C1x C    16.0607  -16.0409
BOND        51
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   21  26 2
            26   22  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34   32  35 2
            35   32  36 1
            36   34  37 1
            37   34  38 1
            38   36  39 2
            39   36  40 1
            40   37  41 2
            41   38  42 1
            42   38  43 1
            43   40  44 1
            44   41  45 1
            45    9  11 2
            46   10  15 1
            47   25  28 1
            48   27  30 2
            49   35  37 1
            50   39  41 1
            51   42  45 1


entry: C07548
name: --- - Atracurium
formula: C53H72N2O12
kcf:
ATOM        67
            1   C8y C    36.2357  -16.9147
            2   C1y C    35.0241  -17.6136
            3   C8y C    36.2357  -15.5087
            4   C8x C    37.4473  -17.6136
            5   N2y N    33.8123  -16.9147 #+
            6   C1b C    35.0241  -19.0108
            7   C8x C    37.4473  -14.8098
            8   C1x C    35.0241  -14.8098
            9   C8y C    38.6589  -16.9147
            10  C1x C    33.8123  -15.5087
            11  C1b C    32.6007  -16.2161
            12  C1a C    32.5920  -17.6046
            13  C8y C    33.8123  -19.7182
            14  C8y C    38.6589  -15.5087
            15  O2a O    39.8704  -17.6136
            16  C1b C    31.3892  -16.9237
            17  C8x C    32.6097  -19.0108
            18  C8x C    33.8213  -21.1157
            19  O2a O    39.8704  -14.8098
            20  C1a C    41.0820  -16.9147
            21  C7a C    30.1776  -16.2250
            22  C8y C    31.3892  -19.7182
            23  C8x C    32.6097  -21.8143
            24  C1a C    41.0820  -15.5087
            25  O7a O    28.9747  -16.9324
            26  O7a O    30.1776  -14.8188
            27  C8y C    31.3892  -21.1157
            28  O2a O    30.1776  -19.0108
            29  C1b C    27.7632  -16.2338
            30  O2a O    30.1776  -21.8143
            31  C1a C    28.9660  -19.7182
            32  C1b C    26.5516  -16.9324
            33  C1a C    28.9660  -21.1157
            34  C1b C    25.3400  -16.2338
            35  C1b C    24.1284  -16.9414
            36  C1b C    22.9168  -16.2427
            37  O7a O    21.7053  -16.9501
            38  C7a C    20.5024  -16.2515
            39  C1b C    19.2908  -16.9591
            40  O7a O    20.4934  -14.8542
            41  C1b C    18.0793  -16.2604
            42  N2y N    16.8764  -16.9678 #+
            43  C1y C    15.6559  -17.6664
            44  C1x C    16.8764  -15.5705
            45  C1a C    18.0793  -17.6577
            46  C8y C    14.4443  -16.9678
            47  C1b C    15.6559  -19.0639
            48  C1x C    15.6559  -14.8629
            49  C8y C    14.4443  -15.5705
            50  C8x C    13.2417  -17.6664
            51  C8y C    16.8677  -19.7713
            52  C8x C    13.2417  -14.8629
            53  C8y C    12.0211  -16.9678
            54  C8x C    18.0703  -19.0639
            55  C8x C    16.8587  -21.1688
            56  C8y C    12.0211  -15.5705
            57  O2a O    10.8183  -17.6664
            58  C8y C    19.2908  -19.7713
            59  C8x C    18.0703  -21.8674
            60  O2a O    10.8183  -14.8629
            61  C1a C     9.5980  -16.9678
            62  C8y C    19.2908  -21.1688
            63  O2a O    20.5024  -19.0639
            64  C1a C     9.5980  -15.5705
            65  O2a O    20.5024  -21.8674
            66  C1a C    21.7053  -19.7713
            67  C1a C    21.7053  -21.1688
BOND        72
            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    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   19  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 2
            27   22  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   46  49 2
            49   46  50 1
            50   47  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 2
            54   51  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 1
            61   58  62 2
            62   58  63 1
            63   60  64 1
            64   62  65 1
            65   63  66 1
            66   65  67 1
            67    8  10 1
            68    9  14 1
            69   23  27 1
            70   48  49 1
            71   53  56 1
            72   59  62 1


entry: C07549
name: --- - Doxacurium
formula: C56H78N2O16
kcf:
ATOM        74
            1   C8y C    19.9074  -13.3661
            2   C1y C    21.1007  -14.0685
            3   C8y C    19.9074  -11.9697
            4   C8y C    18.7058  -14.0685
            5   N2y N    22.3195  -13.3745 #+
            6   C1b C    21.1007  -15.4564
            7   C8x C    18.7058  -11.2756
            8   C1x C    21.1175  -11.2841
            9   C8y C    17.4956  -13.3661
            10  O2a O    18.6972  -15.4564
            11  C1x C    22.3195  -11.9781
            12  C1b C    23.5127  -12.6805
            13  C1a C    23.6565  -14.0863
            14  C8y C    22.3025  -16.1419
            15  C8y C    17.4956  -11.9697
            16  O2a O    16.2855  -14.0685
            17  C1a C    17.4956  -16.1419
            18  C1b C    24.7229  -13.3661
            19  C8x C    22.3108  -17.5298
            20  C8x C    23.5041  -15.4478
            21  O2a O    16.2855  -11.2756
            22  C1a C    15.0837  -13.3661
            23  C1b C    25.9245  -12.6721
            24  C8y C    23.5127  -18.2238
            25  C8y C    24.7142  -16.1333
            26  C1a C    15.0837  -11.9611
            27  O7a O    27.1348  -13.3576
            28  C8y C    24.7142  -17.5214
            29  O2a O    23.5127  -19.6117
            30  O2a O    25.9161  -15.4309
            31  C7a C    28.3451  -12.6635
            32  O2a O    25.9161  -18.2152
            33  C1a C    24.7142  -20.3055
            34  C1a C    27.1179  -16.1249
            35  C1b C    29.5466  -13.3492
            36  O7a O    28.3364  -11.2672
            37  C1a C    27.1179  -17.5214
            38  C1b C    30.7485  -12.6552
            39  C7a C    31.9500  -13.3407
            40  O7a O    33.1603  -12.6466
            41  O7a O    31.9500  -14.7371
            42  C1b C    34.3621  -13.3407
            43  C1b C    35.5722  -12.6466
            44  C1b C    36.7739  -13.3323
            45  N2y N    37.9841  -12.6383 #+
            46  C1y C    39.1942  -13.3323
            47  C1x C    37.9841  -11.2417
            48  C1a C    36.7739  -11.9358
            49  C8y C    40.3878  -12.6383
            50  C1b C    39.1942  -15.2767
            51  C1x C    39.1942  -10.5479
            52  C8y C    40.3961  -11.2503
            53  C8y C    41.5894  -13.3323
            54  C8y C    37.9841  -15.9705
            55  C8x C    41.5980  -10.5479
            56  C8y C    42.7996  -12.6383
            57  O2a O    41.5894  -14.7115
            58  C8x C    36.7739  -15.2681
            59  C8x C    37.9841  -17.3670
            60  C8y C    42.7996  -11.2503
            61  O2a O    44.0014  -13.3323
            62  C1a C    42.7912  -15.4056
            63  C8y C    35.5637  -15.9705
            64  C8y C    36.7739  -18.0694
            65  O2a O    44.0014  -10.5479
            66  C1a C    45.2115  -12.6383
            67  C8y C    35.5637  -17.3755
            68  O2a O    34.3534  -15.2681
            69  O2a O    36.7739  -19.4489
            70  C1a C    45.2115  -11.2417
            71  O2a O    34.3534  -18.0610
            72  C1a C    33.1433  -15.9705
            73  C1a C    35.5637  -20.1427
            74  C1a C    33.1433  -17.3670
BOND        79
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 1
            48   46  49 1
            49   46  50 1
            50   47  51 1
            51   49  52 2
            52   49  53 1
            53   50  54 1
            54   52  55 1
            55   53  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 2
            60   56  61 1
            61   57  62 1
            62   58  63 1
            63   59  64 2
            64   60  65 1
            65   61  66 1
            66   63  67 2
            67   63  68 1
            68   64  69 1
            69   65  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74    8  11 1
            75    9  15 1
            76   25  28 2
            77   51  52 1
            78   56  60 1
            79   64  67 1


entry: C07550
name: --- - Mivacurium
formula: C58H80N2O14
kcf:
ATOM        74
            1   C1y C    13.5579  -15.6405
            2   C8y C    12.3433  -14.9396
            3   N2y N    14.7722  -14.9396 #+
            4   C1b C    13.5478  -17.0326
            5   C8y C    12.3433  -13.5375
            6   C8x C    11.1387  -15.6405
            7   C1x C    14.7722  -13.5375
            8   C1b C    15.9667  -14.2286
            9   C1a C    15.9667  -15.6308
            10  C8y C    14.7621  -17.7435
            11  C8x C    11.1387  -12.8365
            12  C1x C    13.5579  -12.8365
            13  C8y C     9.9144  -14.9396
            14  C1b C    17.1813  -14.9295
            15  C8x C    15.9570  -17.0326
            16  C8x C    14.7524  -19.1454
            17  C8y C     9.9144  -13.5375
            18  O2a O     8.7001  -15.6405
            19  C1b C    18.3858  -14.2286
            20  C8y C    17.1713  -17.7435
            21  C8y C    15.9570  -19.8365
            22  O2a O     8.7001  -12.8365
            23  C1a C     7.4858  -14.9396
            24  O7a O    19.6001  -14.9295
            25  C8y C    17.1713  -19.1454
            26  O2a O    18.3858  -17.0326
            27  O2a O    15.9570  -21.2387
            28  C1a C     7.4858  -13.5375
            29  C7a C    20.8144  -14.2286
            30  O2a O    18.3858  -19.8365
            31  C1a C    19.6001  -17.7435
            32  C1a C    17.1713  -21.9396
            33  C1b C    22.0190  -14.9295
            34  O7a O    20.8144  -12.8265
            35  C1a C    19.6001  -19.1454
            36  C1b C    23.2336  -14.2286
            37  C2b C    24.4478  -14.9295
            38  C2b C    25.6424  -14.2286
            39  C1b C    26.8667  -14.9295
            40  C1b C    28.0713  -14.2286
            41  C7a C    29.2956  -14.9295
            42  O7a O    30.5001  -14.2286
            43  O7a O    29.2956  -16.3317
            44  C1b C    31.7244  -14.9295
            45  C1b C    32.9290  -14.2189
            46  C1b C    34.1533  -14.9198
            47  N2y N    35.3579  -14.2286 #+
            48  C1y C    36.5722  -14.9295
            49  C1x C    35.3579  -12.8265
            50  C1a C    34.1533  -13.5375
            51  C8y C    37.7864  -14.2286
            52  C1b C    36.5722  -16.6817
            53  C1x C    36.5722  -12.1256
            54  C8y C    37.7864  -12.8265
            55  C8x C    38.9910  -14.9295
            56  C8y C    35.3579  -17.3826
            57  C8x C    38.9910  -12.1256
            58  C8y C    40.2056  -14.2286
            59  C8x C    34.1630  -16.6817
            60  C8x C    35.3676  -18.7747
            61  C8y C    40.2056  -12.8265
            62  O2a O    41.4199  -14.9295
            63  C8y C    32.9487  -17.3729
            64  C8y C    34.1630  -19.4856
            65  O2a O    41.4199  -12.1256
            66  C1a C    42.6342  -14.2286
            67  C8y C    32.9487  -18.7747
            68  O2a O    31.7342  -16.6817
            69  O2a O    34.1630  -20.8875
            70  C1a C    42.6342  -12.8265
            71  O2a O    31.7342  -19.4856
            72  C1a C    30.5199  -17.3729
            73  C1a C    32.9487  -21.5786
            74  C1a C    30.5199  -18.7747
BOND        79
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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    5  12 1
            12    6  13 2
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 1
            50   48  51 1
            51   48  52 1 #Up
            52   49  53 1
            53   51  54 2
            54   51  55 1
            55   52  56 1
            56   54  57 1
            57   55  58 2
            58   56  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   59  63 1
            63   60  64 2
            64   61  65 1
            65   62  66 1
            66   63  67 2
            67   63  68 1
            68   64  69 1
            69   65  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74    7  12 1
            75   13  17 1
            76   21  25 1
            77   53  54 1
            78   58  61 1
            79   64  67 1


entry: C07551
name: --- - Pancuronium
formula: C35H60N2O4
kcf:
ATOM        41
            1   C1y C     1.2724   -0.3103
            2   C1y C     0.5828   -0.7069
            3   C1z C     1.2828    0.4897
            4   C1x C     2.6621   -0.3276
            5   C1y C    -0.1103   -0.3000
            6   C1x C     0.5828   -1.5103
            7   C1y C     1.9828    0.8828
            8   C1x C     0.5966    0.9000
            9   C1a C     1.3000    1.2552
            10  C1y C     2.6724    0.4724
            11  C1z C    -0.8103   -0.6966
            12  C1x C    -0.1034    0.5000
            13  C1x C    -0.1172   -1.9103
            14  O7a O     2.0310    1.7793
            15  N2y N     3.3724    0.8690 #+
            16  C1y C    -0.8138   -1.5069
            17  C1x C    -1.5069   -0.2966
            18  C1a C    -0.7759    0.0759
            19  C7a C     1.3379    2.1931
            20  C1x C     4.0621    0.4552
            21  C1x C     3.3793    1.6690
            22  C1a C     3.3759   -0.0862
            23  C1x C    -1.5069   -1.9069
            24  C1y C    -2.2000   -0.6966
            25  C1a C     0.6345    1.7966
            26  O7a O     1.3483    2.9966
            27  C1x C     4.7621    0.8483
            28  C1x C     4.0793    2.0655
            29  C1y C    -2.2000   -1.5069
            30  N2y N    -2.9828   -0.1759 #+
            31  C1x C     4.7724    1.6517
            32  O7a O    -2.9000   -1.9069
            33  C1x C    -2.9793    0.6241
            34  C1x C    -3.6759   -0.5793
            35  C1a C    -2.2414    0.4000
            36  C7a C    -2.9000   -2.7103
            37  C1x C    -3.6759    1.0276
            38  C1x C    -4.3724   -0.1793
            39  C1a C    -3.5966   -3.1138
            40  O7a O    -2.2000   -3.1138
            41  C1x C    -4.3690    0.6241
BOND        46
            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   15  22 1
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42    8  12 1
            43   13  16 1
            44   24  29 1
            45   28  31 1
            46   38  41 1


