# drugs

entry: D02014
name: --- - Angiotensin II (human type) (JAN) - Delivert (TN)
formula: C50H71N13O12
remark: Therapeutic category: 2190
kcf:
ATOM        75
            1   C1c C    18.0235  -18.2883
            2   N1b N    16.8440  -17.6073
            3   C5a C    15.6645  -18.2883
            4   C1c C    14.4829  -17.6061
            5   O5a O    15.6645  -19.6534
            6   C1b C    13.2992  -18.2896
            7   N1a N    14.4829  -16.2475
            8   C6a C    12.1200  -17.6088
            9   O6a O    10.9386  -18.2909
            10  O6a O    12.1201  -16.2475
            11  C1b C    18.0236  -19.6534
            12  C1b C    19.2022  -20.3338
            13  C1b C    19.2020  -21.6980
            14  N1b N    20.3810  -22.3806
            15  C2c C    20.3794  -23.7430
            16  N1a N    21.5584  -24.4256
            17  N2a N    19.2030  -24.4203
            18  C1y C    35.7889  -18.2749
            19  N1y N    34.4454  -18.2749
            20  C1x C    34.0304  -19.5526
            21  C1x C    35.1172  -20.3423
            22  C1x C    36.2042  -19.5526
            23  C5a C    33.2820  -17.6032
            24  C1c C    32.1186  -18.2749
            25  N1b N    30.9552  -17.6032
            26  C5a C    29.7917  -18.2749
            27  C1c C    28.6282  -17.6032
            28  N1b N    27.4649  -18.2749
            29  C5a C    26.3013  -17.6032
            30  O5a O    33.2820  -16.2598
            31  C1b C    32.1186  -21.6779
            32  C8y C    33.2856  -22.3516
            33  C8x C    33.4263  -23.6901
            34  N5x N    34.7426  -23.9700
            35  C8x C    35.4156  -22.8045
            36  N4x N    34.5150  -21.8044
            37  O5a O    29.7917  -19.6218
            38  C1c C    28.6282  -15.5790
            39  C1b C    29.7933  -14.9063
            40  C1a C    27.4657  -14.9078
            41  C1a C    29.7933  -13.5631
            42  C1c C    25.1055  -18.2938
            43  O5a O    26.3012  -16.2454
            44  N1b N    23.9204  -17.6098
            45  C5a C    22.7415  -18.2883
            46  C1c C    21.5620  -17.6073
            47  N1b N    20.3826  -18.2883
            48  C5a C    19.2031  -17.6073
            49  O5a O    22.7406  -19.6502
            50  C1c C    21.5620  -15.6986
            51  C1a C    20.3813  -15.0168
            52  C1a C    22.7402  -15.0184
            53  O5a O    19.2031  -16.2453
            54  C1b C    25.1056  -19.9960
            55  C8y C    26.2870  -20.6779
            56  C8x C    26.2871  -22.0396
            57  C8x C    27.4670  -22.7207
            58  C8y C    28.6469  -22.0394
            59  C8x C    28.6467  -20.6777
            60  C8x C    27.4667  -19.9966
            61  O1a O    29.8441  -22.7307
            62  C5a C    36.9524  -17.6032
            63  N1b N    38.1159  -18.2749
            64  C1c C    39.2793  -17.6032
            65  C1b C    40.4428  -18.2749
            66  O5a O    36.9524  -16.2598
            67  C8y C    41.6088  -17.6017
            68  C8x C    42.7742  -18.2746
            69  C8x C    43.9377  -17.6029
            70  C8x C    43.9377  -16.2594
            71  C8x C    42.7723  -15.5865
            72  C8x C    41.6088  -16.2583
            73  C6a C    39.2793  -16.2598
            74  O6a O    40.4448  -15.5869
            75  O6a O    38.1178  -15.5892
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   23  30 2
            30   24  31 1 #Down
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   32  36 1
            37   26  37 2
            38   27  38 1
            39   38  39 1
            40   38  40 1 #Up
            41   39  41 1
            42   29  42 1
            43   29  43 2
            44   42  44 1 #Down
            45   44  45 1
            46   45  46 1
            47   46  47 1 #Down
            48   47  48 1
            49   45  49 2
            50   46  50 1
            51   50  51 1
            52   50  52 1
            53   48  53 2
            54   42  54 1
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   55  60 1
            62   58  61 1
            63    1  48 1 #Down
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   65  67 1
            69   67  68 2
            70   68  69 1
            71   69  70 2
            72   70  71 1
            73   71  72 2
            74   67  72 1
            75   73  74 1
            76   73  75 2
            77   64  73 1 #Down
            78   18  62 1 #Down


entry: D02015
name: --- - Diatrizoate meglumine (USP) - Urovist (TN)
formula: C11H9I3N2O4. C7H17NO5
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7211
kcf:
ATOM        33
            1   C8y C    18.9112  -20.7618
            2   C8y C    20.1267  -20.1073
            3   C8y C    20.1267  -18.7048
            4   C8y C    18.9579  -18.0035
            5   C8y C    17.7424  -18.7048
            6   C8y C    17.7424  -20.0606
            7   N1b N    16.4801  -20.7618
            8   X   I    16.5269  -17.9568
            9   C6a C    18.9579  -16.6010
            10  O6a O    20.1735  -15.8997
            11  O6a O    17.7424  -15.8997
            12  X   I    21.3423  -18.0035
            13  N1b N    21.3423  -20.8086
            14  X   I    18.9112  -22.1644
            15  C5a C    15.2646  -20.0138
            16  C1a C    14.0491  -20.7151
            17  O5a O    15.2646  -18.6113
            18  C5a C    22.5578  -20.1073
            19  C1a C    23.7733  -20.8086
            20  O5a O    22.5578  -18.7048
            21  C1a C    27.6939  -20.8135
            22  N1b N    28.9079  -20.1131
            23  C1b C    30.1219  -20.8135
            24  C1c C    31.3359  -20.1131
            25  C1c C    32.5499  -20.8135
            26  C1c C    33.7639  -20.1131
            27  C1c C    34.9779  -20.7668
            28  C1b C    36.1453  -20.0664
            29  O1a O    37.3592  -20.7668
            30  O1a O    31.3359  -18.7123
            31  O1a O    32.5499  -22.2142
            32  O1a O    33.7172  -18.7123
            33  O1a O    34.9779  -22.2142
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12    3  12 1
            13    2  13 1
            14    1  14 1
            15    7  15 1
            16   15  16 1
            17   15  17 2
            18   13  18 1
            19   18  19 1
            20   18  20 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   24  30 1 #Down
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Up


entry: D02016
name: --- - Ramosetron hydrochloride (JAN) - Nasea (TN) - YM 060
formula: C17H17N3O. HCl
remark: Therapeutic category: 2391
kcf:
ATOM        22
            1   X   Cl   21.3413   -6.1250
            2   C1x C    12.9500   -3.9900
            3   C1y C    12.9500   -5.3900
            4   C5a C    14.1624   -6.0900
            5   C8y C    15.3749   -5.3900
            6   C8x C    15.3749   -3.9900
            7   C1x C    11.7376   -3.2900
            8   C8y C    10.5251   -3.9900
            9   C8y C    10.5251   -5.3900
            10  C1x C    11.7376   -6.0900
            11  C8y C    16.7064   -5.8226
            12  C8y C    17.5293   -4.6900
            13  N4y N    16.7064   -3.5574
            14  C8x C    17.2758   -7.1016
            15  C8x C    18.6681   -7.2479
            16  C8x C    19.4911   -6.1153
            17  C8x C    18.9216   -4.8363
            18  O5a O    14.1624   -7.4900
            19  N5x N     9.1936   -3.5574
            20  C8x C     8.3707   -4.6900
            21  N4x N     9.1936   -5.8226
            22  C1a C    17.4064   -2.3449
BOND        24
            1     2   3 1
            2     3   4 1 #Up
            3     4   5 1
            4     5   6 2
            5     2   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9     3  10 1
            10    5  11 1
            11   11  12 2
            12   12  13 1
            13    6  13 1
            14   11  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    4  18 2
            20    8  19 1
            21   19  20 2
            22   20  21 1
            23    9  21 1
            24   13  22 1


entry: D02017
name: --- - Choline theophylline (JAN) - Oxtriphylline (USP) - Theocolin (TN)
formula: C7H7N4O2. C5H14NO
activity: Bronchodilator
remark: Therapeutic category: 2115
kcf:
ATOM        20
            1   C8y C    22.1287  -15.2901
            2   C8y C    22.1287  -16.6727
            3   N4y N    23.3260  -17.3639
            4   C8y C    24.5232  -16.6727
            5   N4y N    24.5232  -15.2901
            6   C8y C    23.3260  -14.5989
            7   N5x N    20.8139  -14.8630 #-
            8   C8x C    20.0012  -15.9814
            9   N5x N    20.8139  -17.0999
            10  O5x O    23.3260  -13.2164
            11  O5x O    25.7219  -17.3647
            12  C1a C    25.7219  -14.5982
            13  C1a C    23.3260  -18.7465
            14  C1a C    28.7702  -16.6604
            15  N1d N    29.9826  -15.9603 #+
            16  C1b C    31.1951  -16.6604
            17  C1b C    32.4076  -15.9603
            18  O1a O    33.6200  -16.6604
            19  C1a C    29.9826  -14.5605
            20  C1a C    29.9826  -17.3604
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    6  10 2
            12    4  11 2
            13    5  12 1
            14    3  13 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   15  19 1
            20   15  20 1


entry: D02018
name: --- - Hexestrol diacetate (JAN)
formula: C22H26O4
kcf:
ATOM        26
            1   C8y C    27.6448  -12.7832
            2   C8x C    27.6448  -14.1825
            3   C8x C    28.8566  -14.8822
            4   C8y C    30.0685  -14.1825
            5   C8x C    30.0685  -12.7832
            6   C8x C    28.8566  -12.0835
            7   C1c C    31.2818  -14.8829
            8   C1c C    31.2810  -16.2823
            9   C8y C    32.4925  -16.9827
            10  C8x C    32.4917  -18.3824
            11  C8x C    33.7033  -19.0829
            12  C8y C    34.9157  -18.3838
            13  C8x C    34.9165  -16.9841
            14  C8x C    33.7049  -16.2836
            15  C1b C    32.4964  -14.1821
            16  C1b C    30.0715  -16.9797
            17  C1a C    33.7105  -14.8834
            18  C1a C    28.8620  -16.2804
            19  O7a O    26.4346  -12.0845
            20  O7a O    36.1331  -19.0876
            21  C7a C    25.2219  -12.7847
            22  C1a C    24.0088  -12.0843
            23  O7a O    25.2219  -14.1838
            24  C7a C    37.3509  -18.3854
            25  C1a C    38.5606  -19.0848
            26  O7a O    37.3518  -16.9829
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    7  15 1 #Down
            17    8  16 1 #Up
            18   15  17 1
            19   16  18 1
            20    1  19 1
            21   12  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   24  25 1
            27   24  26 2


entry: D02019
name: --- - Magnesium sulfate - glucose mixt - Magnesol (TN)
formula: C6H12O6. SO4. Mg
remark: Therapeutic category: 1244 2590
comment: Mixture of Magnesium sulfate [DR:D01108] and Glucose [DR:D00009 D00053]
kcf:
ATOM        18
            1   Z   Mg   21.3733   -9.3800 #2+
            2   S4a S    17.6867   -9.4733
            3   O3c O    17.6867   -8.0733
            4   O3c O    17.6867  -10.8733
            5   O0  O    19.0867   -9.4733 #-
            6   O0  O    16.2867   -9.4733 #-
            7   C1c C     8.3536   -9.5668
            8   C1c C     9.5665   -8.8670
            9   C1c C     7.1407   -8.8670
            10  O1a O     8.3536  -10.9663
            11  C1c C    10.7794   -9.5668
            12  O1a O     9.5665   -7.4675
            13  C4a C     5.9278   -9.5668
            14  O1a O     7.1407   -7.4675
            15  C1b C    11.9923   -8.8670
            16  O1a O    10.7794  -10.9663
            17  O4a O     4.7149   -8.8670
            18  O1a O    13.2052   -9.5668
BOND        15
            1     2   3 2
            2     2   4 2
            3     2   5 1
            4     2   6 1
            5     7   8 1
            6     7   9 1
            7     7  10 1 #Down
            8     8  11 1
            9     8  12 1 #Down
            10    9  13 1
            11    9  14 1 #Down
            12   11  15 1
            13   11  16 1 #Up
            14   13  17 2
            15   15  18 1


entry: D02021
name: --- - Secretin (JAN/USAN) - Secrepan (TN)
formula: C128H216N44O38(R1)(R2)
remark: Same as: C13523 Therapeutic category: 2329
activity:
Stimulated pancreatic and gastric secretions to aid in the diagnosis paancreatic exocrine dysfunction and the diagnosis of gastrinoma

comment:
Secretin (human) (CAS 108153-74-8) (R1 = -CH2OH, R2 = -H) Secretin (procine) (CAS 17034-35-4) (R1 = -H, R2 = -CH2COOH)

kcf:
ATOM        212
            1   C1c C     8.6256  -14.7349
            2   C5a C     9.8270  -15.4304
            3   N1b N    11.0345  -14.7345
            4   N5x N    11.0341  -13.3432
            5   C8y C     9.8256  -12.6479
            6   C1b C     8.6251  -13.3437
            7   C8x C    12.0656  -12.4122
            8   C8x C    11.5013  -11.1862
            9   N4x N    10.1163  -11.2905
            10  N1a N     7.4179  -15.4310
            11  O5a O     9.8273  -16.8317
            12  C1c C    12.2389  -15.4334
            13  C1b C    12.2379  -16.8317
            14  O1a O    13.4454  -17.5282
            15  N1b N    14.6545  -15.4422
            16  C5a C    13.4472  -14.7385
            17  O5a O    13.4484  -13.3463
            18  C1c C    15.8597  -14.7380
            19  C5a C    17.0733  -15.4451
            20  N1b N    18.2823  -14.7502
            21  O6a O    18.2833  -13.3510
            22  C6a C    17.0696  -12.6511
            23  C1b C    15.8607  -13.3459
            24  O6a O    17.0704  -11.2767
            25  O5a O    17.0723  -16.8477
            26  C1b C    19.5010  -15.4531
            27  C5a C    20.7022  -14.7580
            28  N1b N    21.9121  -15.4560
            29  C1c C    23.1158  -14.7595
            30  O5a O    20.7032  -13.3658
            31  C5a C    24.3241  -15.4566
            32  N1b N    25.5338  -14.7611
            33  C1a C    24.3263  -12.3229
            34  C1c C    23.1167  -13.0182
            35  O5a O    24.3232  -16.8514
            36  O1a O    21.9189  -12.3234
            37  C1c C    26.7416  -15.4619
            38  C1b C    26.7406  -16.8516
            39  C8y C    27.9496  -17.5487
            40  C8x C    29.1593  -16.8531
            41  N1b N    29.1602  -15.4634
            42  C5a C    27.9514  -14.7660
            43  C8x C    27.9487  -18.9419
            44  C8x C    29.1575  -19.6392
            45  C8x C    30.3600  -18.9434
            46  C8x C    30.3680  -17.5502
            47  O5a O    27.9523  -13.3690
            48  C1c C    30.3754  -14.7643
            49  C5a C    31.5761  -15.4609
            50  N1b N    32.7857  -14.7651
            51  C1a C    31.5792  -12.2575
            52  C1c C    30.3764  -12.9531
            53  O1a O    29.1684  -12.2566
            54  O5a O    31.5751  -16.8536
            55  C1c C    33.9989  -15.4649
            56  C1b C    33.9978  -16.8536
            57  O1a O    35.1998  -17.5509
            58  N1b N    36.4107  -15.4663
            59  C5a C    35.2017  -14.7690
            60  O5a O    35.2025  -13.3704
            61  C1c C    37.6265  -14.7671
            62  C5a C    38.8259  -15.4631
            63  N1b N    40.0357  -14.7673
            64  C1b C    38.8303  -12.6782
            65  C1b C    37.6274  -13.3739
            66  O5a O    38.8251  -16.8549
            67  C6a C    38.8316  -11.2814
            68  O6a O    40.0418  -10.5859
            69  O6a O    37.6299  -10.5835
            70  C1c C    41.2484  -15.4667
            71  C1b C    41.2475  -16.8548
            72  C1c C    42.4495  -17.5521
            73  C1a C    43.6596  -16.8565
            74  N1b N    43.6605  -15.4684
            75  C5a C    42.4515  -14.7709
            76  C1a C    42.4487  -18.9447
            77  O5a O    42.4521  -13.3715
            78  C1c C    44.8782  -14.7682
            79  C5a C    46.0780  -15.4644
            80  O1a O    46.0821  -12.6790
            81  C1b C    44.8790  -13.3749
            82  C5a C    48.4965  -16.8583
            83  C1c C    48.4974  -15.4660
            84  N1b N    47.2881  -14.7683
            85  O5a O    46.0769  -16.8565
            86  O5a O    49.7045  -17.5592
            87  C1b C    49.7079  -14.7658
            88  C1b C    49.7088  -13.3729
            89  C1b C    50.9224  -12.6748
            90  N1b N    50.9232  -11.2841
            91  C2c C    49.7151  -10.5871
            92  N1a N    48.5115  -11.2834
            93  N2a N    49.7161   -9.1934
            94  N1b N    47.2883  -17.5536
            95  C1c C    47.3001  -18.9487
            96  C5a C    46.1043  -19.6575
            97  N1b N    46.1388  -21.0511
            98  C1a C    47.2855  -21.7360
            99  C1c C    48.4813  -21.0271
            100 C1b C    48.5169  -19.6335
            101 C1a C    49.6882  -21.7066
            102 O5a O    44.8842  -18.9463
            103 C1c C    44.8712  -21.7126
            104 C1b C    43.6731  -20.9956
            105 C1b C    42.4633  -21.6924
            106 C1b C    41.2605  -20.9956
            107 N1b N    40.0507  -21.6924
            108 C2c C    38.8413  -20.9956
            109 N1a N    37.6385  -21.6924
            110 C5a C    44.8883  -23.0853
            111 O5a O    46.1450  -23.7649
            112 N1b N    43.7322  -23.7994
            113 C1c C    43.7668  -25.2080
            114 N2a N    38.8413  -19.5871
            115 C5a C    42.5015  -25.9163
            116 N1b N    42.5152  -27.3162
            117 Z   R#   44.9270  -27.2853
            118 C1b C    44.9129  -25.8924
            119 O5a O    41.2806  -25.2358
            120 C1c C    41.2899  -27.9982
            121 C5a C    40.0948  -27.2891
            122 N1b N    38.8783  -27.9733
            123 Z   R#   41.2755  -29.3982
            124 O5a O    40.1092  -25.9101
            125 C1c C    37.6693  -27.2609
            126 C5a C    36.4665  -27.9575
            127 O5a O    36.4650  -29.3507
            128 C1a C    37.6763  -25.8677
            129 N1b N    35.2544  -27.2599
            130 C1c C    34.0451  -27.9565
            131 C5a C    32.8425  -27.2599
            132 N1b N    31.6315  -27.9575
            133 C1c C    30.4209  -27.2602
            134 O5a O    32.8425  -25.8672
            135 C1b C    34.0451  -29.3506
            136 C1b C    32.8413  -30.0475
            137 C1b C    32.8406  -31.4407
            138 N1b N    31.6315  -32.1364
            139 C2c C    30.4224  -31.4394
            140 N1a N    29.2179  -32.1365
            141 N2a N    30.4229  -30.0475
            142 C1b C    30.4209  -25.8677
            143 C1c C    29.2186  -25.1714
            144 C1a C    28.0091  -25.8677
            145 N1b N    28.0091  -27.2602
            146 C5a C    29.2186  -27.9570
            147 O5a O    29.2186  -29.3507
            148 C1a C    29.2186  -23.7777
            149 C1c C    26.7969  -27.9577
            150 C5a C    25.5947  -27.2604
            151 N1b N    24.3851  -27.9565
            152 C1b C    25.5935  -30.0470
            153 C1b C    26.7964  -29.3507
            154 O5a O    25.5953  -25.8682
            155 C5a C    25.5938  -31.4412
            156 O5a O    26.7967  -32.1374
            157 N1a N    24.3847  -32.1381
            158 C1c C    23.1754  -27.2591
            159 C5a C    21.9701  -27.9567
            160 C1b C    23.1762  -25.8682
            161 N1b N    20.7614  -27.2596
            162 C1c C    19.5497  -27.9570
            163 C1b C    24.3839  -25.1732
            164 C1b C    24.3839  -23.7784
            165 N1b N    25.5935  -23.0817
            166 C2c C    25.5941  -21.6812
            167 N2a N    26.7969  -20.9851
            168 N1a N    24.3849  -20.9842
            169 O5a O    21.9694  -29.3514
            170 C5a C    18.3479  -27.2599
            171 N1b N    17.1381  -27.9562
            172 C1a C    17.1374  -29.3494
            173 C1c C    18.3462  -30.0465
            174 C1b C    19.5490  -29.3501
            175 C1a C    18.3457  -31.4414
            176 O5a O    18.3486  -25.8684
            177 C1c C    15.9281  -27.2586
            178 C1b C    15.9287  -25.8684
            179 C1c C    14.7265  -25.1712
            180 C1a C    13.5168  -25.8672
            181 O5a O    13.5162  -27.2575
            182 C5a C    14.7253  -27.9546
            183 C1a C    14.7272  -23.7780
            184 N1b N    14.7224  -29.3512
            185 C1c C    13.5112  -30.0453
            186 C1b C    12.3050  -29.3469
            187 C5a C    13.5080  -31.4412
            188 C1b C    12.3017  -27.9580
            189 C5a C    11.0974  -27.2643
            190 N1a N     9.8916  -27.9627
            191 O5a O    11.1638  -25.8677
            192 O5a O    12.3000  -32.1333
            193 N1b N    14.7187  -32.1419
            194 C1b C    14.7222  -33.5306
            195 C5a C    15.9262  -34.2242
            196 N1b N    17.1320  -33.5258
            197 C1c C    18.3481  -34.2221
            198 C1b C    18.3518  -35.6204
            199 C1c C    19.5560  -36.3141
            200 C1a C    20.7636  -35.6144
            201 N1b N    20.7601  -34.2160
            202 C5a C    19.5490  -33.5224
            203 O5a O    15.9298  -35.6204
            204 O5a O    19.5454  -32.1374
            205 C1a C    19.5495  -37.7108
            206 C1c C    21.9555  -33.5194
            207 C5a C    23.1771  -34.2189
            208 C1c C    21.9521  -31.4410
            209 C1a C    20.7561  -30.7519
            210 C1a C    23.1680  -30.7365
            211 O5a O    24.3783  -33.5233
            212 N1a N    23.1808  -35.6208
BOND        213
            1     1   2 1
            2     2   3 1
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    1  10 1
            11    2  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   15  16 1
            16   12  16 1
            17   16  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   21  22 2
            22   22  23 1
            23   18  23 1
            24   22  24 1
            25   19  25 2
            26   20  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   27  30 2
            31   29  31 1
            32   31  32 1
            33   33  34 1
            34   29  34 1
            35   31  35 2
            36   34  36 1
            37   32  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   41  42 1
            42   37  42 1
            43   39  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   40  46 2
            48   42  47 2
            49   41  48 1
            50   48  49 1
            51   49  50 1
            52   51  52 1
            53   48  52 1
            54   52  53 1
            55   49  54 2
            56   50  55 1
            57   55  56 1
            58   56  57 1
            59   58  59 1
            60   55  59 1
            61   59  60 2
            62   58  61 1
            63   61  62 1
            64   62  63 1
            65   64  65 1
            66   61  65 1
            67   62  66 2
            68   64  67 1
            69   67  68 2
            70   67  69 1
            71   63  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   74  75 1
            76   70  75 1
            77   72  76 1
            78   75  77 2
            79   74  78 1
            80   78  79 1
            81   80  81 1
            82   78  81 1
            83   82  83 1
            84   83  84 1
            85   79  84 1
            86   79  85 2
            87   82  86 2
            88   83  87 1
            89   87  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   91  92 1
            94   91  93 2
            95   82  94 1
            96   95  96 1
            97   96  97 1
            98   98  99 1
            99   99 100 1
            100  95 100 1
            101  99 101 1
            102  96 102 2
            103  97 103 1
            104 103 104 1
            105 104 105 1
            106 105 106 1
            107 106 107 1
            108 107 108 1
            109 108 109 1
            110 103 110 1
            111 110 111 2
            112 110 112 1
            113 112 113 1
            114 108 114 2
            115 113 115 1
            116 115 116 1
            117 117 118 1
            118 113 118 1
            119 115 119 2
            120 116 120 1
            121 120 121 1
            122 121 122 1
            123 120 123 1
            124 121 124 2
            125 122 125 1
            126 125 126 1
            127 126 127 2
            128 125 128 1
            129 126 129 1
            130 129 130 1
            131 130 131 1
            132 131 132 1
            133 132 133 1
            134 131 134 2
            135 130 135 1
            136 135 136 1
            137 136 137 1
            138 137 138 1
            139 138 139 1
            140 139 140 1
            141 139 141 2
            142 133 142 1
            143 142 143 1
            144 143 144 1
            145 145 146 1
            146 133 146 1
            147 146 147 2
            148 143 148 1
            149 145 149 1
            150 149 150 1
            151 150 151 1
            152 152 153 1
            153 149 153 1
            154 150 154 2
            155 152 155 1
            156 155 156 2
            157 155 157 1
            158 151 158 1
            159 158 159 1
            160 158 160 1
            161 159 161 1
            162 161 162 1
            163 160 163 1
            164 163 164 1
            165 164 165 1
            166 165 166 1
            167 166 167 2
            168 166 168 1
            169 159 169 2
            170 162 170 1
            171 170 171 1
            172 172 173 1
            173 173 174 1
            174 162 174 1
            175 173 175 1
            176 170 176 2
            177 171 177 1
            178 177 178 1
            179 178 179 1
            180 179 180 1
            181 181 182 2
            182 177 182 1
            183 179 183 1
            184 182 184 1
            185 184 185 1
            186 185 186 1
            187 185 187 1
            188 186 188 1
            189 188 189 1
            190 189 190 1
            191 189 191 2
            192 187 192 2
            193 187 193 1
            194 193 194 1
            195 194 195 1
            196 195 196 1
            197 196 197 1
            198 197 198 1
            199 198 199 1
            200 199 200 1
            201 201 202 1
            202 197 202 1
            203 195 203 2
            204 202 204 2
            205 199 205 1
            206 201 206 1
            207 206 207 1
            208 206 208 1
            209 208 209 1
            210 208 210 1
            211 207 211 2
            212 207 212 1
            213  94  95 1


entry: D02022
name: --- - Prochlorperazine mesilate (JAN) - Prochlorperazine dimethanesulfonate
formula: C20H24ClN3S. (CH4SO3)2
remark: Same as: C13524 Therapeutic category: 1172
kcf:
ATOM        35
            1   N1y N    17.4509  -17.9651
            2   C8y C    16.2442  -18.6764
            3   C8y C    18.6636  -18.6764
            4   C1b C    17.4394  -16.5599
            5   C8y C    16.2442  -20.0756
            6   C8x C    15.0374  -17.9708
            7   C8y C    18.6577  -20.0756
            8   C8x C    19.8645  -17.9708
            9   C1b C    18.6520  -15.8546
            10  S2x S    17.4509  -20.7693
            11  C8x C    15.0374  -20.7693
            12  C8x C    13.8246  -18.6764
            13  C8x C    19.8529  -20.7751
            14  C8y C    21.0830  -18.6821
            15  C1b C    18.6460  -14.4553
            16  C8x C    13.8246  -20.0756
            17  C8x C    21.0773  -20.0873
            18  N1y N    19.7771  -13.7441
            19  C1x C    21.0656  -14.4437
            20  C1x C    19.8355  -12.3448
            21  C1x C    22.2782  -13.7383
            22  C1x C    21.0540  -11.6395
            23  N1y N    22.2725  -12.3332
            24  C1a C    23.4850  -11.6278
            25  X   Cl   22.2853  -17.9951
            26  S4a S    28.4699  -17.0027
            27  C1a C    27.0751  -17.0027
            28  O1d O    29.8648  -17.0027
            29  O3c O    28.4628  -15.6079
            30  O3c O    28.4628  -18.3976
            31  S4a S    28.4699  -17.0027
            32  C1a C    27.0751  -17.0027
            33  O1d O    29.8648  -17.0027
            34  O3c O    28.4628  -15.6079
            35  O3c O    28.4628  -18.3976
BOND        36
            1     5  10 1
            2     5  11 1
            3     6  12 2
            4     7  13 1
            5     8  14 2
            6     9  15 1
            7    11  16 2
            8    13  17 2
            9    15  18 1
            10   18  19 1
            11   18  20 1
            12   19  21 1
            13   20  22 1
            14   21  23 1
            15   23  24 1
            16    7  10 1
            17   12  16 1
            18   14  17 1
            19   22  23 1
            20    1   2 1
            21    1   3 1
            22    1   4 1
            23    2   5 2
            24    2   6 1
            25    3   7 2
            26    3   8 1
            27    4   9 1
            28   14  25 1
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   26  30 2
            33   31  32 1
            34   31  33 1
            35   31  34 2
            36   31  35 2


entry: D02023
name: --- - Tipepidine citrate (JAN)
formula: C15H17NS2. C6H8O7
remark: Therapeutic category: 2249
kcf:
ATOM        31
            1   C1x C    13.4588  -15.6139
            2   C1x C    13.4588  -17.0108
            3   C1x C    14.6695  -17.7093
            4   C2y C    15.8802  -17.0108
            5   C1x C    15.8802  -15.6139
            6   N1y N    14.6695  -14.9154
            7   C2c C    17.0909  -17.7093
            8   C8y C    17.0909  -19.1063
            9   C8y C    18.3016  -17.0108
            10  C8x C    19.6055  -17.6162
            11  C8x C    20.5368  -16.5452
            12  C8x C    19.8383  -15.3345
            13  S2x S    18.4879  -15.6604
            14  C8x C    15.9734  -19.9445
            15  C8x C    16.3924  -21.2949
            16  C8x C    17.7894  -21.2949
            17  S2x S    18.2085  -19.9445
            18  C1a C    14.6695  -13.5184
            19  O6a O    22.9239  -18.3234
            20  C6a C    24.1381  -17.6230
            21  C1b C    25.3520  -18.3234
            22  C1d C    26.5660  -17.6230
            23  C1b C    27.7801  -18.3234
            24  O6a O    24.1381  -16.2223
            25  C6a C    27.2664  -16.4090
            26  O6a O    28.6672  -16.4090
            27  O6a O    26.5660  -15.1950
            28  O1a O    25.5855  -16.6425
            29  C6a C    27.7800  -19.7242
            30  O6a O    26.5669  -20.4245
            31  O6a O    28.9931  -20.4246
BOND        32
            1     3   4 1
            2     4   7 2
            3     4   5 1
            4     7   8 1
            5     5   6 1
            6     7   9 1
            7     6   1 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13   9 1
            13    1   2 1
            14    2   3 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17   8 1
            20    6  18 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   20  24 2
            26   25  26 2
            27   25  27 1
            28   25  22 1
            29   22  28 1
            30   23  29 1
            31   29  30 2
            32   29  31 1


entry: D02024
name: --- - Fluorescein sodium (JP15/USP) - Floures (TN)
formula: C20H10O5. 2Na
activity: Diagnostic aid [corneal trauma indicator]
remark: Therapeutic category: 7290
kcf:
ATOM        27
            1   C8y C    21.0913  -14.6516
            2   C8y C    21.0913  -16.0515
            3   C8y C    22.3037  -16.7514
            4   C8y C    23.5159  -16.0515
            5   C8y C    23.5159  -14.6516
            6   O2x O    22.3037  -13.9517
            7   C8x C    24.7282  -16.7514
            8   C8x C    25.9405  -16.0515
            9   C8y C    25.9405  -14.6516
            10  C8x C    24.7282  -13.9517
            11  C8x C    19.8791  -13.9517
            12  C8y C    18.6668  -14.6516
            13  C8x C    18.6668  -16.0515
            14  C8x C    19.8791  -16.7514
            15  O5x O    27.1555  -13.9502
            16  O0  O    17.4532  -13.9510 #-
            17  C8y C    22.3037  -18.1512
            18  C8x C    21.0920  -18.8507
            19  C8x C    21.0920  -20.2505
            20  C8x C    22.3043  -20.9505
            21  C8x C    23.5159  -20.2509
            22  C8y C    23.5159  -18.8511
            23  C6a C    24.9176  -18.8511
            24  O6a O    25.6175  -17.6389
            25  O0  O    25.6175  -20.0635 #-
            26  Z   Na   15.3520  -13.8117 #+
            27  Z   Na   27.1573  -20.0644 #+
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    9  15 2
            18   12  16 1
            19    3  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   22  23 1
            27   23  24 2
            28   23  25 1


entry: D02025
formula: C4H6O4S2. xTc
activity: Diagnostic aid [renal function determination]; Radioactive agent
remark: Therapeutic category: 4300
name:
--- 
- Technetium (99mTc) dimercaptosuccinic acid (injeciton) (JAN)
- Technetium Tc 99m succimer (USP)
- DMSA kidney reagent (TN)

kcf:
ATOM        11
            1   O6a O     4.4667  -10.1250
            2   C6a C     5.1792   -9.7125
            3   C1c C     5.8917  -10.1250
            4   C1c C     6.6042   -9.7125
            5   C6a C     7.3167  -10.1250
            6   O6a O     8.0292   -9.7125
            7   O6a O     5.1792   -8.8875
            8   O6a O     7.3167  -10.9500
            9   S1a S     5.8917  -10.9500
            10  S1a S     6.6042   -8.8875
            11  Z   Tc   10.5958   -9.2917
BOND        9
            1     5   6 1
            2     2   3 1
            3     2   7 2
            4     5   8 2
            5     3   4 1
            6     3   9 1
            7     1   2 1
            8     4  10 1
            9     4   5 1


entry: D02026
name: --- - Magnesium L-aspartate (JAN)
formula: (C4H6NO4)2. Mg
remark: Therapeutic category: 3229
comment: Conponent of Aspara (TN)
kcf:
ATOM        19
            1   O6a O     0.6333   -8.0500
            2   C6a C     1.3458   -7.6375
            3   C1c C     2.0583   -8.0500
            4   C1b C     2.7708   -7.6375
            5   C6a C     3.4833   -8.0500
            6   O0  O     4.1958   -7.6375 #-
            7   O6a O     1.3458   -6.8125
            8   O6a O     3.4833   -8.8750
            9   N1a N     2.0542   -8.8750
            10  Z   Mg    6.5208   -7.9667 #2+
            11  O6a O     0.6333   -8.0500
            12  C6a C     1.3458   -7.6375
            13  C1c C     2.0583   -8.0500
            14  C1b C     2.7708   -7.6375
            15  C6a C     3.4833   -8.0500
            16  O0  O     4.1958   -7.6375 #-
            17  O6a O     1.3458   -6.8125
            18  O6a O     3.4833   -8.8750
            19  N1a N     2.0542   -8.8750
BOND        16
            1     3   9 1 #Down
            2     3   4 1
            3     4   5 1
            4    11  12 1
            5     1   2 1
            6    12  13 1
            7     5   6 1
            8    13  14 1
            9    14  15 1
            10    2   7 2
            11   15  16 1
            12    2   3 1
            13   12  17 2
            14    5   8 2
            15   15  18 2
            16   13  19 1 #Down


entry: D02027
name: --- - Tranilast (JAN/USAN) - Rizaben (TN)
formula: C18H17NO5
activity: Anti-asthmatic
remark: Therapeutic category: 1319 2229 4490
kcf:
ATOM        24
            1   C8y C    21.9358  -16.1486
            2   C8y C    21.9358  -14.7490
            3   N1b N    23.1488  -16.8483
            4   C8x C    20.7230  -16.8483
            5   C8x C    20.7230  -14.0492
            6   C6a C    23.1488  -14.0492
            7   C5a C    23.1488  -18.2478
            8   C8x C    19.5100  -16.1486
            9   C8x C    19.5100  -14.7490
            10  O6a O    24.3151  -14.7490
            11  O6a O    23.1488  -12.6496
            12  C2b C    24.3151  -18.9476
            13  O5a O    21.8892  -18.9476
            14  C2b C    24.3151  -20.3471
            15  C8y C    25.5280  -21.0468
            16  C8x C    25.5280  -22.4464
            17  C8x C    26.7409  -20.3471
            18  C8x C    26.7409  -23.1462
            19  C8y C    27.9538  -21.0468
            20  C8y C    27.9538  -22.4464
            21  O2a O    29.1668  -23.1462
            22  C1a C    30.3991  -22.4344
            23  O2a O    29.1862  -20.3352
            24  C1a C    30.3917  -21.0312
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8   9 2
            22   19  20 1
            23   21  22 1
            24   19  23 1
            25   23  24 1


entry: D02028
name: --- - Diammonium glycyrrhizinate (JAN)
formula: C42H62O16. 2NH3
remark: Therapeutic category: 5900
kcf:
ATOM        60
            1   C1y C     3.8341   -7.1142
            2   C1z C     4.5109   -7.4944
            3   C1z C     3.1958   -7.4316
            4   C5x C     3.8306   -6.3435
            5   C1z C     5.1560   -7.0790
            6   C1x C     4.5143   -8.2720
            7   C1a C     5.2016   -7.8918
            8   C1y C     3.1820   -8.2720
            9   C1x C     2.5017   -7.1246
            10  C2x C     4.5040   -5.9565
            11  O5x O     3.1331   -5.9385
            12  C2y C     5.1698   -6.3435
            13  C1x C     5.8467   -7.4909
            14  C1a C     5.6901   -6.5105
            15  C1x C     3.8486   -8.6625
            16  C1z C     2.5128   -8.6694
            17  C1x C     1.8324   -7.5116
            18  C1y C     5.8329   -5.9496
            19  C1x C     6.4918   -7.1908
            20  C1y C     1.8359   -8.2823
            21  C1a C     1.7448   -9.1751
            22  C1a C     2.5128   -9.6009
            23  C1z C     6.5056   -6.3297
            24  C1x C     5.8225   -5.1678
            25  O2a O     0.4684   -9.1648
            26  C1x C     7.1755   -5.9316
            27  C1a C     7.1962   -6.7272
            28  C1z C     6.4918   -4.7738
            29  C1y C     1.7904  -10.8359
            30  C1x C     7.1755   -5.1540
            31  C6a C     7.1824   -4.3721
            32  C1a C     5.9198   -4.2065
            33  C1y C     1.7904  -11.6376
            34  O2x O     2.4879  -10.4309
            35  O6a O     7.8835   -4.7635
            36  O6a O     7.1755   -3.7102
            37  O2a O     1.0997  -12.0392
            38  C1y C     2.4879  -12.0427
            39  C1y C     3.1889  -10.8359
            40  C1y C     0.4056  -12.4401
            41  C1y C     3.1889  -11.6376
            42  O1a O     2.4879  -12.8409
            43  C6a C     3.8831  -10.4309
            44  O2x O    -0.2954  -12.0392
            45  C1y C     0.4056  -13.2460
            46  O1a O     3.8831  -12.0427
            47  O6a O     4.5772  -10.8359
            48  O6a O     3.8796   -9.6292
            49  C1y C    -0.9930  -12.4401
            50  C1y C    -0.2954  -13.6469
            51  O1a O     1.0997  -13.6469
            52  C1y C    -0.9930  -13.2460
            53  C6a C    -1.6802  -12.0392
            54  O1a O    -0.2954  -14.4451
            55  O1a O    -1.6802  -13.6469
            56  O6a O    -2.2935  -12.5587
            57  O6a O    -1.6691  -11.2471
            58  C1a C     3.1917   -6.5458
            59  N0  N     9.6500   -9.5125
            60  N0  N     9.6500   -9.5125
BOND        64
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    5  12 1
            11    5  13 1
            12    5  14 1 #Down
            13    6  15 1
            14    8  16 1
            15    9  17 1
            16   12  18 1
            17   13  19 1
            18   16  20 1
            19   16  21 1
            20   16  22 1
            21   18  23 1
            22   18  24 1
            23   20  25 1 #Up
            24   23  26 1
            25   23  27 1 #Up
            26   24  28 1
            27   29  25 1 #Up
            28   26  30 1
            29   28  31 1 #Up
            30   28  32 1 #Down
            31   29  33 1
            32   29  34 1
            33   31  35 1
            34   31  36 2
            35   33  37 1 #Up
            36   33  38 1
            37   34  39 1
            38   40  37 1 #Up
            39   38  41 1
            40   38  42 1 #Down
            41   39  43 1 #Down
            42   40  44 1
            43   40  45 1
            44   41  46 1 #Up
            45   43  47 1
            46   43  48 2
            47   44  49 1
            48   45  50 1
            49   45  51 1 #Down
            50   49  52 1
            51   49  53 1 #Up
            52   50  54 1 #Up
            53   52  55 1 #Down
            54   53  56 1
            55   53  57 2
            56    8  15 1
            57   10  12 2
            58   17  20 1
            59   19  23 1
            60   28  30 1
            61   39  41 1
            62   50  52 1
            63    3  58 1 #Up
            64    1   2 1


entry: D02029
formula: CH6O6P2. xTc
activity: Diagnostic aid [skeletal imaging]; Radioactive agent
remark: Therapeutic category: 4300
name:
--- 
- Technetium (99mTc) methylenediphosphonate (JAN)
- Technetium Tc 99m medronate (USP)
- AN-MDP (TN)
- Tc-99m Mdp

kcf:
ATOM        10
            1   Z   Tc    8.7750   -8.3000
            2   P1b P     3.3500   -8.3000
            3   C1b C     4.1750   -8.3000
            4   O3b O     3.3458   -7.4750
            5   O1c O     2.5250   -8.2958
            6   O1c O     3.3458   -9.1250
            7   P1b P     5.0000   -8.3000
            8   O3b O     4.9958   -7.4750
            9   O1c O     5.8250   -8.3000
            10  O1c O     4.9958   -9.1250
BOND        8
            1     2   6 1
            2     2   3 1
            3     2   4 2
            4     3   7 1
            5     7   8 2
            6     2   5 1
            7     7   9 1
            8     7  10 1


entry: D02030
name: --- - Levocarnitine chloride (JAN) - L-cartin (TN)
formula: C7H16NO3. Cl
activity: Replenisher
remark: Therapeutic category: 3999
kcf:
ATOM        12
            1   C6a C    23.2734  -19.2970
            2   C1b C    24.4897  -18.5952
            3   C1c C    25.7060  -19.2970
            4   C1b C    26.9224  -18.5952
            5   N1d N    28.1387  -19.2970 #+
            6   C1a C    29.3551  -18.5952
            7   O1a O    25.7060  -20.7005
            8   O6a O    22.0571  -18.5952
            9   O6a O    23.2734  -20.7005
            10  C1a C    28.1390  -20.7005
            11  C1a C    29.4020  -19.8115
            12  X   Cl   27.9532  -17.3309 #-
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1 #Down
            7     1   8 1
            8     1   9 2
            9     5  10 1
            10    5  11 1


entry: D02031
name: --- - Hydrocotarnine hydrochloride (JP15)
formula: C12H15NO3. HCl. H2O
remark: Therapeutic category: 8119
comment: Component of Pavinal (TN), Pavinal atropine (TN)
kcf:
ATOM        18
            1   C8y C    20.9060  -14.3728
            2   C8y C    20.9060  -15.7729
            3   C1x C    22.1184  -16.4729
            4   N1y N    23.3307  -15.7729
            5   C1x C    23.3307  -14.3728
            6   C1x C    22.1184  -13.6729
            7   C8x C    19.6936  -13.6729
            8   C8y C    18.4812  -14.3728
            9   C8y C    18.4812  -15.7729
            10  C8y C    19.6936  -16.4729
            11  O2x O    17.1498  -13.9402
            12  C1x C    16.3269  -15.0728
            13  O2x O    17.1498  -16.2055
            14  C1a C    24.5445  -16.4737
            15  O2a O    19.6936  -17.8728
            16  C1a C    20.9054  -18.5724
            17  X   Cl   27.9067  -15.9600
            18  O0  O    30.8934  -15.9601
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    4  14 1
            17   10  15 1
            18   15  16 1


entry: D02032
name: --- - Betamethasone butyrate propionate (JAN) - Antebate (TN)
formula: C29H39FO7
remark: Therapeutic category: 2646
kcf:
ATOM        37
            1   C2x C    15.6561  -19.4690
            2   C5x C    15.6561  -20.8194
            3   C2x C    16.8256  -21.4948
            4   C2y C    17.9952  -20.8194
            5   C1z C    17.9952  -19.4690
            6   C2x C    16.8256  -18.7937
            7   C1x C    19.1647  -21.4948
            8   C1x C    20.3344  -20.8194
            9   C1y C    20.3344  -19.4690
            10  C1z C    19.1647  -18.7937
            11  C1y C    21.5039  -18.7937
            12  C1z C    21.5039  -17.4432
            13  C1x C    20.3344  -16.7679
            14  C1y C    19.1647  -17.4432
            15  C1x C    23.8430  -18.7937
            16  C1y C    23.8430  -17.4432
            17  C1z C    22.6735  -16.7679
            18  C1a C    25.2197  -17.4517
            19  C5a C    22.6737  -15.0019
            20  C1a C    21.4866  -16.0984
            21  O1a O    17.9476  -16.7404
            22  C1a C    17.9831  -18.0546
            23  O5x O    14.4453  -21.5185
            24  X   F    19.1493  -20.2006
            25  O7a O    23.9078  -16.0487
            26  O5a O    23.9029  -14.2923
            27  C1b C    21.4828  -14.2991
            28  O7a O    20.2708  -14.9989
            29  C7a C    19.0588  -14.2991
            30  C1b C    17.8467  -14.9989
            31  O7a O    19.0588  -12.8996
            32  C1a C    16.6320  -14.2975
            33  C7a C    26.0073  -16.0487
            34  O7a O    26.7103  -17.2661
            35  C1b C    26.6970  -14.8538
            36  C1b C    28.0922  -14.8536
            37  C1a C    28.7947  -13.6363
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1 #Up
            22   17  19 1 #Up
            23   12  20 1 #Up
            24   14  21 1 #Up
            25    5  22 1 #Up
            26    2  23 2
            27   10  24 1 #Down
            28   17  25 1 #Down
            29   19  26 2
            30   19  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   25  33 1
            37   33  34 2
            38   33  35 1
            39   35  36 1
            40   36  37 1


entry: D02033
name: --- - Aldioxa (JP15/USAN) - Isalon (TN) - Ascomp (TN)
formula: C4H7AlN4O5
activity: Astringent; Keratolytic
remark: Therapeutic category: 2329
kcf:
ATOM        14
            1   C1y C    21.2597  -19.0603
            2   N2x N    21.7219  -17.7661
            3   C5x C    19.8731  -19.0603
            4   N1b N    22.0917  -20.2158
            5   C2y C    20.5664  -16.9341
            6   N1x N    19.4571  -17.7661
            7   O5x O    19.0874  -20.2158
            8   C5a C    23.4783  -20.2158
            9   O2a O    20.5664  -15.5475
            10  O5a O    24.0329  -18.7830
            11  Z   Al   19.1556  -14.8542
            12  O1a O    17.9601  -15.5445
            13  O1a O    19.1556  -13.4700
            14  N1a N    24.2625  -21.3601
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     8  10 2
            10    5   6 1
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1


entry: D02034
name: --- - Setiptiline maleate (JAN) - Tecipul (TN)
formula: C19H19N. C4H4O4
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C1x C    18.5566  -18.8681
            2   C8y C    19.7541  -18.8685
            3   C8y C    17.6355  -17.9474
            4   C8y C    20.7673  -17.8553
            5   C8x C    20.1226  -20.2041
            6   C8y C    17.6355  -16.6118
            7   C8x C    16.4380  -18.6383
            8   C2y C    20.7673  -16.5657
            9   C8x C    22.1491  -18.2237
            10  C8x C    21.4582  -20.5726
            11  C8x C    16.4841  -15.9209
            12  C8x C    15.2405  -17.9474
            13  C8x C    22.4714  -19.6055
            14  C8x C    15.2405  -16.6118
            15  C1x C    19.5699  -14.4931
            16  C2y C    19.5699  -15.8749
            17  C1x C    21.9649  -15.8749
            18  N1y N    21.9649  -14.4931
            19  C1x C    20.7673  -13.8022
            20  C1a C    23.1703  -13.7971
            21  C2b C    28.1132  -16.2141
            22  C2b C    29.8630  -16.2141
            23  C6a C    27.4133  -17.4263
            24  O6a O    26.0136  -17.4272
            25  O6a O    28.1140  -18.6390
            26  C6a C    30.5629  -17.4263
            27  O6a O    31.9626  -17.4263
            28  O6a O    29.8626  -18.6393
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   10  13 1
            15   12  14 1
            16   15  16 1
            17   16   8 2
            18    8  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   16   6 1
            23   18  20 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27   23  25 2
            28   22  26 1
            29   26  27 2
            30   26  28 1


entry: D02035
name: --- - Timiperone (JAN) - Tolopelon (TN)
formula: C22H24FN3OS
remark: Therapeutic category: 1179
kcf:
ATOM        28
            1   C8x C    14.6233  -17.6801
            2   C8y C    14.6233  -19.0793
            3   C8x C    15.8350  -19.7789
            4   C8x C    17.0468  -19.0793
            5   C8y C    17.0468  -17.6801
            6   C8x C    15.8350  -16.9805
            7   X   F    13.4117  -19.7789
            8   C5a C    18.2603  -16.9805
            9   C1b C    19.4720  -17.6801
            10  C1b C    20.6838  -16.9805
            11  C1b C    21.8955  -17.6801
            12  N1y N    23.1072  -16.9805
            13  C1x C    24.3222  -17.6820
            14  C1x C    25.5340  -16.9824
            15  C1y C    25.5340  -15.5832
            16  C1x C    24.3189  -14.8817
            17  C1x C    23.1073  -15.5813
            18  N4y N    26.7488  -14.8819
            19  C8y C    28.0276  -15.4513
            20  C8y C    28.9642  -14.4110
            21  N4x N    28.2643  -13.1987
            22  C8y C    26.8951  -13.4898
            23  S0  S    25.8485  -12.5475
            24  C8x C    28.4599  -16.7819
            25  C8x C    29.8285  -17.0728
            26  C8x C    30.7651  -16.0327
            27  C8x C    30.3328  -14.7019
            28  O5a O    18.2608  -15.5813
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   22  23 2
            26   19  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   20  27 1
            31    8  28 2


entry: D02036
name: --- - Meglumine sodium iodamide injection (JP15)
formula: C12H11I3N2O4. C12H10I3N2O4. C7H17NO5. Na
activity: Diagnostic aid
remark: Therapeutic category: 7219
kcf:
ATOM        56
            1   C8y C    12.1746  -17.2430
            2   C8y C    12.1746  -18.6444
            3   C8y C    10.9601  -19.3451
            4   C8y C     9.7456  -18.6444
            5   C8y C     9.7456  -17.2430
            6   C8y C    10.9601  -16.5423
            7   X   I    10.9601  -20.7464
            8   X   I     8.5311  -16.5423
            9   X   I    13.3891  -16.5423
            10  C6a C    10.9601  -15.1410
            11  O6a O     9.7456  -14.4403
            12  O6a O    12.1746  -14.4403
            13  C1b C     8.5311  -19.3451
            14  N1b N     7.3633  -18.6444
            15  C5a C     6.1487  -19.3451
            16  C1a C     4.9342  -18.6444
            17  O5a O     6.1487  -20.7464
            18  N1b N    13.3891  -19.3451
            19  C5a C    14.6036  -18.6444
            20  C1a C    15.8181  -19.3451
            21  O5a O    14.6036  -17.2430
            22  C1a C    20.1122  -13.4630
            23  N1b N    21.3251  -12.7632
            24  C1b C    22.5380  -13.4630
            25  C1c C    23.7508  -12.7632
            26  C1c C    24.9637  -13.4630
            27  C1c C    26.1766  -12.7632
            28  C1c C    27.3895  -13.4630
            29  C1b C    28.6024  -12.7632
            30  O1a O    29.8153  -13.4630
            31  O1a O    23.7508  -11.3638
            32  O1a O    24.9637  -14.8625
            33  O1a O    26.1766  -11.3638
            34  O1a O    27.3895  -14.8625
            35  C8y C    11.8551   -8.6097
            36  C8y C    11.8551  -10.0110
            37  C8y C    10.6406  -10.7117
            38  C8y C     9.4261  -10.0110
            39  C8y C     9.4261   -8.6097
            40  C8y C    10.6406   -7.9090
            41  X   I    10.6406  -12.1131
            42  X   I     8.2116   -7.9090
            43  X   I    13.0696   -7.9090
            44  C6a C    10.6406   -6.5076
            45  O6a O     9.4261   -5.8070
            46  O0  O    11.8551   -5.8070 #-
            47  C1b C     8.2116  -10.7117
            48  N1b N     7.0438  -10.0110
            49  C5a C     5.8292  -10.7117
            50  C1a C     4.6147  -10.0110
            51  O5a O     5.8292  -12.1131
            52  N1b N    13.0696  -10.7117
            53  C5a C    14.2841  -10.0110
            54  C1a C    15.4986  -10.7117
            55  O5a O    14.2841   -8.6097
            56  Z   Na   13.2533   -5.7633 #+
BOND        54
            1     4   5 1
            2    10  11 2
            3     5   6 2
            4    10  12 1
            5     6   1 1
            6     4  13 1
            7    13  14 1
            8     3   7 1
            9    14  15 1
            10    1   2 2
            11   15  16 1
            12    5   8 1
            13   15  17 2
            14    2   3 1
            15    2  18 1
            16    1   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    6  10 1
            21   19  21 2
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Down
            33   28  34 1 #Up
            34   38  39 1
            35   44  45 2
            36   39  40 2
            37   44  46 1
            38   40  35 1
            39   38  47 1
            40   47  48 1
            41   37  41 1
            42   48  49 1
            43   35  36 2
            44   49  50 1
            45   39  42 1
            46   49  51 2
            47   36  37 1
            48   36  52 1
            49   35  43 1
            50   52  53 1
            51   37  38 2
            52   53  54 1
            53   40  44 1
            54   53  55 2


entry: D02037
name: --- - Perphenazine Maleate (JP15) - PZC (TN)
formula: C21H26ClN3OS. (C4H4O4)x
activity: Antipsychotic
remark: Same as: C13540 Therapeutic category: 1172
kcf:
ATOM        35
            1   C8x C    17.1861  -20.7072
            2   C8x C    18.3976  -20.0094
            3   C8y C    18.3976  -18.6067
            4   C8x C    17.1861  -17.9018
            5   C8y C    15.9673  -20.0094
            6   C8y C    15.9673  -18.6067
            7   N1y N    14.7586  -17.9018
            8   S2x S    14.7586  -20.7072
            9   C8y C    13.5429  -20.0094
            10  C8y C    13.5432  -18.6067
            11  C8x C    12.3277  -17.9014
            12  C8x C    11.1118  -18.6059
            13  C8x C    11.1113  -20.0087
            14  C8x C    12.3269  -20.7069
            15  C1b C    14.7586  -16.4990
            16  C1b C    15.9602  -15.8011
            17  C1b C    15.9602  -14.4054
            18  N1y N    17.1727  -13.7006
            19  C1x C    18.3869  -14.4025
            20  C1x C    19.5992  -13.6977
            21  N1y N    19.5975  -12.2978
            22  C1x C    18.3835  -11.6028
            23  C1x C    17.1710  -12.3007
            24  C1b C    20.8100  -11.6000
            25  C1b C    22.0225  -12.2907
            26  O1a O    23.2348  -11.5929
            27  X   Cl   19.6147  -17.9067
            28  C2b C    29.3886  -16.1254
            29  C2b C    30.7843  -16.1254
            30  C6a C    28.6907  -17.3342
            31  O6a O    27.2950  -17.3342
            32  O6a O    29.3886  -18.5428
            33  C6a C    31.4821  -17.3342
            34  O6a O    32.8778  -17.3342
            35  O6a O    30.7843  -18.5428
BOND        37
            1     7  15 1
            2     6   7 1
            3    15  16 1
            4     7  10 1
            5    16  17 1
            6     9   8 1
            7    17  18 1
            8     8   5 1
            9     2   3 1
            10    3   4 2
            11    4   6 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  18 1
            18   21  24 1
            19    5   1 1
            20   24  25 1
            21    9  10 2
            22   25  26 1
            23   10  11 1
            24   11  12 2
            25   12  13 1
            26   13  14 2
            27   14   9 1
            28    1   2 2
            29    5   6 2
            30    3  27 1
            31   28  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 2
            35   29  33 1
            36   33  34 2
            37   33  35 1


entry: D02038
name: --- - Potassium carbonate (JP15/USP) - Racol (TN)
formula: CO3. 2K
activity: Pharmaceutic aid [alkalizing agent]
remark: Therapeutic category: 3259
kcf:
ATOM        6
            1   O6a O    23.2402  -14.4434
            2   C6a C    23.2402  -15.8435
            3   O0  O    22.0278  -16.5435 #-
            4   O0  O    24.4526  -16.5435 #-
            5   Z   K    26.0635  -16.6135 #+
            6   Z   K    20.1602  -16.5435 #+
BOND        3
            1     1   2 2
            2     2   3 1
            3     2   4 1


entry: D02040
name: --- - Pralmorelin hydrochloride (JAN) - Pralmorelin dihydrochloride (USAN) - GHRP (TN)
formula: C45H55N9O6. 2HCl
activity: Growth hormone releasing factor
remark: Therapeutic category: 7223
kcf:
ATOM        62
            1   C8x C    12.3367  -16.6757
            2   C8x C    12.3367  -17.9815
            3   C8x C    13.4558  -18.6343
            4   C8y C    14.5750  -17.9815
            5   C8y C    14.5750  -16.6757
            6   C8x C    13.4558  -16.0229
            7   C8y C    16.8599  -17.9815
            8   C8x C    16.8599  -16.6757
            9   N4x N    15.6942  -16.0229
            10  C1b C    18.0724  -18.6809
            11  C1c C    19.2848  -17.9815
            12  N1b N    20.4972  -18.6809
            13  C5a C    21.7097  -17.9815
            14  C1c C    22.9221  -18.6809
            15  N1b N    24.1345  -17.9815
            16  C5a C    25.3004  -18.6809
            17  C1c C    26.5128  -17.9815
            18  C1b C    27.7251  -18.6809
            19  C5a C    19.2848  -16.5824
            20  N1b N    20.4972  -15.8830
            21  O5a O    18.0724  -15.8830
            22  C1c C    20.4972  -14.4841
            23  C5a C    19.2848  -13.7846
            24  O5a O    19.2848  -12.3856
            25  C1b C    21.7097  -13.7846
            26  O5a O    21.7097  -16.5824
            27  C1a C    22.9221  -20.0798
            28  O5a O    25.3004  -20.0798
            29  N1b N    26.5128  -16.5824
            30  C5a C    27.7718  -15.8830
            31  C1c C    28.9843  -16.5824
            32  N1a N    30.1966  -15.8830
            33  C8y C    27.7251  -20.0798
            34  C8x C    26.5128  -20.7793
            35  C8x C    26.5128  -22.1783
            36  C8y C    27.7718  -22.8778
            37  C8y C    28.9376  -22.1783
            38  C8x C    28.9376  -20.7793
            39  C8x C    27.7718  -24.2767
            40  C8x C    28.9843  -24.9296
            41  C8x C    30.1966  -24.2301
            42  C8x C    30.1966  -22.8312
            43  N1b N    18.0733  -14.4841
            44  C1c C    16.8617  -13.7846
            45  C1b C    15.6502  -14.4841
            46  C1b C    14.4387  -13.7846
            47  C1b C    13.2271  -14.4841
            48  C1b C    12.0156  -13.7846
            49  C5a C    16.8617  -12.3862
            50  N1a N    15.6498  -11.6865
            51  N1a N    10.8003  -14.4863
            52  C8y C    22.9312  -14.4900
            53  C8x C    22.9310  -15.8883
            54  C8x C    24.1430  -16.5883
            55  C8x C    25.3554  -15.8887
            56  C8x C    25.3557  -14.4905
            57  C8x C    24.1435  -13.7904
            58  O5a O    18.0782  -11.6839
            59  O5a O    27.7831  -14.4895
            60  C1a C    28.9842  -17.9893
            61  X   Cl   32.0600  -20.3700
            62  X   Cl   32.0600  -20.3700
BOND        64
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1 #Up
            21   19  20 1
            22   19  21 2
            23   22  20 1 #Down
            24   22  23 1
            25   23  24 2
            26   22  25 1
            27   13  26 2
            28   14  27 1 #Up
            29   16  28 2
            30   17  29 1 #Down
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   18  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   36  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   23  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   44  49 1 #Up
            53   49  50 1
            54   48  51 1
            55   25  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   52  57 1
            62   49  58 2
            63   30  59 2
            64   31  60 1 #Down


entry: D02041
name: --- - Tropisetron hydrochloride (JAN) - Navoban (TN)
formula: C17H20N2O2. HCl
remark: Therapeutic category: 2391
kcf:
ATOM        22
            1   O7a O    26.9788  -23.0391
            2   C1y C    25.8672  -22.3721
            3   C1x C    24.8890  -20.9048
            4   C1x C    24.8890  -21.9275
            5   C1y C    23.4662  -20.9048
            6   C1y C    23.3772  -21.9275
            7   N1y N    22.6213  -19.9711
            8   C1x C    22.4435  -21.4828
            9   C1x C    21.9100  -22.5500
            10  C1a C    22.6263  -18.6492
            11  C7a C    28.4046  -23.0154
            12  C8y C    29.1259  -21.8583
            13  O7a O    29.0866  -24.2886
            14  C8y C    30.5053  -21.7356
            15  C8y C    30.8149  -20.3857
            16  N4x N    29.6268  -19.6742
            17  C8x C    28.5829  -20.5842
            18  C8x C    31.5330  -22.6912
            19  C8x C    32.8744  -22.2790
            20  C8x C    33.1840  -20.9291
            21  C8x C    32.1564  -19.9736
            22  X   Cl   35.7228  -21.3029
BOND        24
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     6   7 1
            8     8   9 1
            9     2   1 1 #Down
            10    2   3 1
            11    7  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 2
            20   14  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   15  21 2


entry: D02042
name: --- - Olprinone hydrochloride (JAN) - Coretec (TN)
formula: C14H10N4O. HCl
remark: Same as: C13546 Therapeutic category: 2119
kcf:
ATOM        20
            1   C8y C    20.8302  -17.3839
            2   C8y C    20.8302  -18.7860
            3   N4x N    22.0454  -19.4871
            4   C8y C    23.2606  -18.7860
            5   C8y C    23.2606  -17.3839
            6   C8x C    22.0454  -16.6828
            7   O5x O    19.6150  -19.4871
            8   C1a C    24.4757  -19.4871
            9   C3b C    19.6150  -16.6828
            10  N3a N    18.3998  -15.9818
            11  C8y C    24.4757  -16.6828
            12  C8x C    25.6909  -17.3839
            13  N4y N    26.9061  -16.6828
            14  C8y C    26.9061  -15.2807
            15  C8x C    25.6909  -14.5796
            16  C8x C    24.4757  -15.2807
            17  C8x C    28.2148  -17.1035
            18  C8x C    29.0561  -15.9818
            19  N5x N    28.2148  -14.8601
            20  X   Cl   28.1867  -19.8100
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     1   9 1
            10    9  10 3
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2


entry: D02045
name: --- - Benidipine hydrochloride (JP15) - Coniel (TN) - KW 3049
formula: C28H31N3O6. HCl
remark: Therapeutic category: 2171
kcf:
ATOM        38
            1   C2y C    14.4452  -13.8847
            2   C2y C    14.4452  -15.2841
            3   C1y C    15.6580  -15.9839
            4   C2y C    16.8709  -15.2841
            5   C2y C    16.8709  -13.8847
            6   N1x N    15.6580  -13.1850
            7   C1a C    13.2323  -13.1850
            8   C1a C    18.0838  -13.1850
            9   C8y C    15.6580  -17.3833
            10  C8x C    14.4452  -18.0831
            11  C8x C    14.4452  -19.4825
            12  C8x C    15.6580  -20.1822
            13  C8y C    16.8709  -19.4825
            14  C8x C    16.8709  -18.0831
            15  N2b N    18.0838  -20.1822 #+
            16  O3a O    19.5766  -19.1325
            17  O0  O    18.0838  -21.5817 #-
            18  C7a C    18.0838  -15.9839
            19  O7a O    19.2966  -15.2841
            20  O7a O    18.0838  -17.3833
            21  C1y C    20.5095  -15.9839
            22  C1x C    20.5095  -17.3833
            23  C1x C    21.7223  -18.0831
            24  C1x C    22.9351  -17.3833
            25  N1y N    22.9351  -15.9839
            26  C1x C    21.7223  -15.2841
            27  C1b C    24.1480  -15.2841
            28  C8y C    25.3608  -15.9839
            29  C7a C    13.2323  -15.9839
            30  O7a O    12.0195  -15.2841
            31  O7a O    13.2323  -17.3833
            32  C1a C    10.8066  -15.9839
            33  C8x C    25.3608  -17.3833
            34  C8x C    26.5737  -18.0831
            35  C8x C    27.7866  -17.3833
            36  C8x C    27.7866  -15.9839
            37  C8x C    26.5737  -15.2841
            38  X   Cl   31.7098  -16.8233
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1 #Down
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   15  16 2
            18   15  17 1
            19    4  18 1
            20   18  19 1
            21   18  20 2
            22   21  19 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   25  27 1
            30   27  28 1
            31    2  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   28  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   28  37 1


entry: D02046
name: --- - Neocarzinostatin (JAN) - Zinostatin (USAN)
formula: C35H35NO12
activity: Antineoplastic
remark: Therapeutic category: 4236
kcf:
ATOM        48
            1   C1x C    25.9461  -10.7273
            2   O7x O    26.4137   -9.4181
            3   C7x C    25.2915   -8.6233
            4   O7x O    24.1694   -9.4181
            5   C1y C    24.5902  -10.7273
            6   C1y C    20.1952  -12.4572
            7   C2y C    20.6160  -11.1481
            8   C2x C    19.4939  -10.3065
            9   C1y C    18.3717  -11.1481
            10  C1y C    18.7925  -12.4572
            11  C0  C    23.0940  -11.8027
            12  C0  C    21.8316  -11.4754
            13  C0  C    23.0940  -13.8131
            14  C0  C    21.8784  -13.8131
            15  C1x C    20.6628  -13.8131
            16  C1z C    24.4032  -12.1767
            17  C1y C    24.4032  -13.5326
            18  O2x O    25.5721  -12.8780
            19  O7x O    25.2915   -7.1739
            20  O7a O    17.0158  -10.6805
            21  C7a C    17.0158   -9.2779
            22  C8y C    15.7067   -8.5298
            23  C8y C    15.7067   -7.1271
            24  C8x C    14.4443   -6.3790
            25  C8x C    13.2287   -7.1271
            26  C8y C    13.2287   -8.5765
            27  C8y C    14.4910   -9.2779
            28  O7a O    18.2315   -8.5298
            29  O1a O    16.9691   -6.3790
            30  C8y C    12.0130   -9.3246
            31  C8x C    12.0130  -10.7740
            32  C8x C    14.4910  -10.7273
            33  C8y C    13.2754  -11.4754
            34  O2a O    13.2754  -12.9248
            35  C1a C    10.7506   -8.6233
            36  C1a C    14.5378  -13.6261
            37  O2a O    17.9509  -13.6261
            38  C1y C    17.9509  -15.0288
            39  C1y C    16.7353  -15.7301
            40  C1y C    16.7353  -17.1328
            41  C1y C    17.9509  -17.8341
            42  C1y C    19.1666  -17.1328
            43  O2x O    19.1666  -15.7301
            44  N1b N    15.5197  -15.0288
            45  C1a C    14.3040  -15.7301
            46  O1a O    17.9509  -19.2368
            47  O1a O    15.5197  -17.8341
            48  C1a C    20.3822  -17.8341
BOND        54
            1    22  23 2
            2    22  27 1
            3    12   7 1
            4    23  24 1
            5    17  13 1
            6    24  25 2
            7    13  14 3
            8    25  26 1
            9     6  15 1
            10   26  27 2
            11   15  14 1
            12   21  28 2
            13    6   7 1
            14   23  29 1
            15    7   8 2
            16   26  30 1
            17    8   9 1
            18   30  31 2
            19   10   6 1
            20   27  32 1
            21    9  10 1
            22   32  33 2
            23   31  33 1
            24    5   1 1
            25   33  34 1
            26    5   4 1 #Down
            27   30  35 1
            28   16  17 1
            29   34  36 1
            30   16  18 1 #Down
            31   17  18 1 #Down
            32   16   5 1
            33    1   2 1
            34    3  19 2
            35    2   3 1
            36    9  20 1 #Down
            37    3   4 1
            38   20  21 1
            39   16  11 1
            40   21  22 1
            41   11  12 3
            42   10  37 1 #Up
            43   38  37 1 #Up
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   38  43 1
            50   39  44 1 #Up
            51   44  45 1
            52   41  46 1 #Down
            53   40  47 1 #Down
            54   42  48 1 #Down


entry: D02047
name: --- - Dextran sulfate sodium (JAN) - MDS-Kowa A (TN)
formula: (C5H5O15S3. 3Na)n
remark: Therapeutic category: 2189
kcf:
ATOM        28
            1   C1y C    24.7100  -18.9000
            2   C1y C    24.7100  -20.3000
            3   C1y C    25.9224  -21.0000
            4   C1y C    27.1349  -20.3000
            5   C1y C    27.1349  -18.9000
            6   O2x O    25.9224  -18.2000
            7   O1a O    23.4976  -18.2000
            8   O2a O    25.9224  -22.3998
            9   O2a O    23.4976  -21.0000
            10  O2a O    28.3660  -21.0110
            11  O1a O    28.3660  -18.1890
            12  S4a S    22.0976  -21.0000
            13  O0  O    20.6976  -21.0000 #-
            14  S4a S    29.7660  -21.0110
            15  O0  O    31.1660  -21.0110 #-
            16  S4a S    25.9224  -23.7998
            17  O0  O    25.9224  -25.1998 #-
            18  O3c O    22.0976  -19.6002
            19  O3c O    22.0976  -22.3998
            20  O3c O    27.3000  -23.7998
            21  O3c O    24.5000  -23.7998
            22  O3c O    29.7661  -19.6001
            23  O3c O    29.7659  -22.3999
            24  Z   *    16.8224  -18.2058
            25  Z   *    35.3660  -18.1890
            26  Z   Na   18.7600  -20.9300 #+
            27  Z   Na   27.2300  -25.2000 #+
            28  Z   Na   32.5500  -21.0700 #+
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12    9  12 1
            13   12  13 1
            14   10  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18   12  18 2
            19   12  19 2
            20   16  20 2
            21   16  21 2
            22   14  22 2
            23   14  23 2
            24    7  24 1
            25   11  25 1


entry: D02048
name: --- - Clinprost (JAN) - Arteron (TN) - TEI 9090
formula: C22H36O4
kcf:
ATOM        26
            1   C1y C    17.7330  -16.8933
            2   C2b C    19.0865  -17.3133
            3   C1y C    16.6129  -17.6866
            4   C1x C    15.4929  -16.8933
            5   C1y C    15.9130  -15.5399
            6   C1y C    17.3129  -15.5399
            7   O1a O    16.6129  -19.1335
            8   C2b C    20.2999  -16.6132
            9   C1c C    21.5133  -17.3133
            10  C1b C    22.7267  -16.6132
            11  C1b C    23.9401  -17.3133
            12  C1b C    25.1535  -16.6132
            13  C1b C    26.3669  -17.3133
            14  C1a C    27.5802  -16.6132
            15  O1a O    21.5133  -18.7134
            16  C2x C    15.4929  -14.2332
            17  C2y C    16.6129  -13.3932
            18  C1x C    17.7330  -14.2332
            19  C1b C    16.6129  -11.9931
            20  C1b C    17.8263  -11.2931
            21  C1b C    19.0398  -11.9931
            22  C1b C    20.2532  -11.2931
            23  C7a C    21.4666  -11.9931
            24  O7a O    22.6800  -11.2931
            25  C1a C    23.8934  -11.9931
            26  O7a O    21.4666  -13.3932
BOND        27
            1     1   2 1 #Up
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Down
            8     2   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 1 #Up
            16    5  16 1
            17   16  17 2
            18   17  18 1
            19    6  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   23  26 2


entry: D02049
formula: C49H88N16O27S5R. 5Na
activity: Antibacterial
remark: Same as: C13553 Therapeutic category: 6125
name:
--- 
- Colistin sodium methanesulfonate (JP15)
- Colistimethate sodium (USP)
- Coly-Mycin M (TN)
- Methacolimycin (TN)

comment:
Colistin A component (R = 6-methyloctanoic acid) Colistin B component (R = 6-methylheptanoic acid) Component of Ecolicin (TN), Colimy C (TN)

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


entry: D02050
name: --- - Potassium phosphate, monobasic (JAN/NF)
formula: H2PO4. K
activity: Pharmaceutic aid [buffering agent]
remark: Therapeutic category: 3319
comment: Conponent of Soldem (TN)
kcf:
ATOM        6
            1   P1b P    22.2600  -18.2700
            2   O3b O    22.2600  -16.8700
            3   O1c O    22.2600  -19.6700
            4   O0  O    23.7066  -18.2700 #-
            5   O1c O    20.9066  -18.2700
            6   Z   K    25.2933  -18.3167 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: D02051
name: --- - Potassium nitrate (JAN/USP) - Sensodyne (TN)
formula: NO3. K
kcf:
ATOM        5
            1   O3a O    23.9163  -17.2437
            2   N2b N    23.9163  -18.6431 #+
            3   O0  O    22.7034  -19.3429 #-
            4   O0  O    25.1291  -19.3429 #-
            5   Z   K    21.0232  -19.3899 #+
BOND        3
            1     1   2 2
            2     2   3 1
            3     2   4 1


entry: D02052
name: --- - Barium sulfate (JP15/USP) - Baricon (TN)
formula: SO4. Ba
activity: Diagnostic aid [radiopaque medium]
remark: Therapeutic category: 7212
kcf:
ATOM        6
            1   S4a S    20.4167  -17.3367
            2   O3c O    20.4167  -15.9367
            3   O3c O    20.4167  -18.7367
            4   O0  O    21.8167  -17.3367 #-
            5   O0  O    19.0167  -17.3367 #-
            6   Z   Ba   23.4033  -17.2900 #2+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1


entry: D02053
name: --- - Potassium permanganate (JP15/USP) - Potassium permanganate (TN)
formula: MnO4. K
activity: Anti-infective, topical
remark: Therapeutic category: 2614
kcf:
ATOM        6
            1   Z   Mn   22.2367  -18.2700
            2   O0  O    22.2367  -16.8700
            3   O0  O    20.8367  -18.2700
            4   O0  O    22.2367  -19.6700
            5   O0  O    24.0567  -18.2700 #-
            6   Z   K    25.6433  -18.3167 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 2
            4     1   5 1


entry: D02054
name: --- - Sodium pyrosulfite (JP15) - Sodium metabisulfite (NF)
formula: S2O5. 2Na
activity: Pharmaceutic aid [antioxidant]
remark: Therapeutic category: 7119
kcf:
ATOM        9
            1   O0  O    25.0324  -18.1250 #-
            2   S4a S    26.5243  -17.4253
            3   S4a S    27.7361  -18.1250
            4   O0  O    28.9488  -17.4238 #-
            5   O3c O    27.7421  -19.5288
            6   O3c O    25.3157  -16.7291
            7   O3c O    27.7401  -16.7275
            8   Z   Na   22.7247  -18.0804 #+
            9   Z   Na   30.4461  -17.2873 #+
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     2   6 2
            6     2   7 2


entry: D02055
name: --- - Sodium bromide (JP15) - Sodium bromide (TN)
formula: Na. Br
remark: Therapeutic category: 1126
kcf:
ATOM        2
            1   Z   Na    8.5867   -9.7067 #+
            2   X   Br   11.4800   -9.7067 #-
BOND        0


entry: D02056
name: --- - Sodium chloride (JP15/USP) - Adsorbanac (TN)
formula: Na. Cl
activity: Pharmaceutic aid [tonicity agent]
remark: Therapeutic category: 3229 3311 3319 7190
comment:
Component of Opeguard MA (TN), Artificial tear mytear (TN), Miopin (TN), Artificial carlsbad salt (TN), Ringer's solution [DR:D05329], Saliveht (TN), Tham Set (TN)

kcf:
ATOM        2
            1   Z   Na   25.6200  -18.1067 #+
            2   X   Cl   28.5133  -18.1067 #-
BOND        0


entry: D02058
name: --- - Zinc chloride (JP15/USP) - Zinc chloride (TN)
formula: ZnCl2
activity: Astringent; Dentin desensitizer
remark: Therapeutic category: 2790
kcf:
ATOM        3
            1   Z   Zn   24.8267  -18.7133
            2   X   Cl   26.5767  -18.7133
            3   X   Cl   23.4267  -18.7133
BOND        2
            1     1   2 1
            2     1   3 1


entry: D02059
name: --- - Sodium bisulfite (JP15)
formula: HSO3. Na
remark: Therapeutic category: 7119
kcf:
ATOM        5
            1   S4a S    28.0233  -18.8533
            2   O3c O    28.0233  -17.4533
            3   O1d O    29.4233  -18.8533
            4   O0  O    26.6233  -18.8533 #-
            5   Z   Na   24.4533  -18.7600 #+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: D02060
name: --- - Potassium chloride (JP15/USP) - Kaon-Cl (TN) - KCL (TN)
formula: K. Cl
activity: Replenisher [electrolyte]
remark: Therapeutic category: 3229 3319
comment:
Component of Opeguard MA (TN), Artificial tear mytear (TN), Ringer's solution [DR:D05329], Saliveht (TN), Tham Set (TN)

kcf:
ATOM        2
            1   Z   K    21.8400  -16.1467 #+
            2   X   Cl   24.7333  -16.1467 #-
BOND        0


entry: D02061
name: --- - Cyclopenthiazide (JAN/USAN) - Navidrex (TN)
formula: C13H18ClN3O4S2
activity: Antihypertensive
remark: Therapeutic category: 2132
kcf:
ATOM        23
            1   C8y C    25.6077  -16.2456
            2   C8y C    25.6077  -14.8403
            3   C8x C    26.8257  -16.9483
            4   N1x N    24.3898  -16.9483
            5   C8x C    26.8257  -14.1377
            6   S2x S    24.3898  -14.1377
            7   C8y C    28.0436  -16.2456
            8   C1y C    23.1719  -16.2456
            9   C8y C    28.0436  -14.8403
            10  N1x N    23.1719  -14.8872
            11  O3c O    23.1719  -13.4350
            12  O3c O    25.5609  -13.4350
            13  C1b C    21.9539  -16.9483
            14  S4a S    29.2615  -14.1377
            15  C1y C    20.7361  -16.2456
            16  N1a N    30.4326  -13.4350
            17  O3c O    30.2921  -15.0746
            18  O3c O    28.2309  -13.1540
            19  X   Cl   29.2601  -16.9484
            20  C1x C    20.7361  -14.8456
            21  C1x C    19.4046  -14.4129
            22  C1x C    18.5817  -15.5456
            23  C1x C    19.4046  -16.6782
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    7   9 1
            19    8  10 1
            20    7  19 1
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   15  23 1


entry: D02063
name: --- - Peplomycin sulfate (JP15/USAN) - Pepleo (TN)
formula: C61H88N18O21S2. H2SO4
activity: Antineoplastic
remark: Therapeutic category: 4234
kcf:
ATOM        107
            1   C1c C    14.7010  -19.4601
            2   C1c C    14.7010  -18.1069
            3   O2a O    13.4878  -20.1600
            4   C8y C    15.9142  -20.2067
            5   N1b N    13.4878  -17.4069
            6   C5a C    15.9142  -17.4069
            7   C8x C    15.4476  -21.5599
            8   N5x N    17.3141  -20.2067
            9   C5a C    13.4878  -16.0537
            10  N1b N    17.0808  -18.1069
            11  O5a O    15.9142  -16.0537
            12  N4x N    16.6141  -22.3998
            13  C8x C    17.7807  -21.5599
            14  C8y C    12.3212  -15.3537
            15  O5a O    14.7010  -15.3537
            16  C1c C    18.2940  -17.4069
            17  N5x N    12.3212  -14.0005
            18  C8y C    11.1546  -16.0537
            19  C1c C    18.2940  -16.0537
            20  C1a C    19.4606  -18.1069
            21  C8y C    11.1546  -13.3005
            22  C8y C     9.9414  -15.3537
            23  C1a C    11.1546  -17.4069
            24  C1c C    19.4606  -15.3537
            25  O1a O    17.0808  -15.3537
            26  C1c C    11.1546  -11.9007
            27  N5x N     9.9414  -14.0005
            28  N1a N     8.7747  -16.0537
            29  C5a C    20.6738  -16.0537
            30  C1a C    19.4606  -14.0005
            31  N1b N    12.3212  -11.2474
            32  C1b C     9.9414  -11.2474
            33  N1b N    21.8403  -15.3537
            34  O5a O    20.6738  -17.4069
            35  C1b C    13.4878  -11.9007
            36  C5a C     9.9414   -9.8475
            37  C1c C    23.0536  -16.0537
            38  C1c C    14.7010  -11.2474
            39  N1a N     8.7281   -9.1942
            40  O5a O    11.1546   -9.1942
            41  C5a C    24.2668  -15.3537
            42  C1c C    23.0536  -17.4069
            43  C5a C    15.9142  -11.9007
            44  N1a N    14.7010   -9.8475
            45  N1b N    25.4334  -16.0537
            46  O5a O    24.2668  -13.9538
            47  C1a C    24.2668  -18.1069
            48  O1a O    21.8403  -18.0602
            49  N1a N    17.0808  -11.2474
            50  O5a O    15.9142  -13.3005
            51  C1b C    25.4334  -17.4069
            52  C1b C    26.6466  -18.1069
            53  C8y C    27.8131  -17.4069
            54  N5x N    28.2798  -16.0537
            55  S2x S    28.9797  -18.2469
            56  C8y C    29.7263  -16.0537
            57  C8x C    30.1463  -17.4069
            58  C8y C    30.8462  -15.2604
            59  N5x N    31.2662  -13.8605
            60  S2x S    31.9661  -16.1004
            61  C8y C    32.7127  -13.8605
            62  C8x C    33.1327  -15.2604
            63  C5a C    33.9726  -13.0206
            64  N1b N    35.2791  -13.9071
            65  O5a O    33.9726  -11.6673
            66  C1b C    35.2791  -15.3070
            67  C1b C    34.0659  -16.0071
            68  C1b C    34.0659  -17.4069
            69  N1b N    32.8527  -18.1069
            70  C1c C    32.8527  -19.5534
            71  C1a C    34.1126  -20.2533
            72  C8y C    31.6395  -20.2533
            73  C8x C    30.4262  -19.5067
            74  C8x C    29.1664  -20.2533
            75  C8x C    29.1664  -21.6532
            76  C8x C    30.4262  -22.3532
            77  C8x C    31.6395  -21.6532
            78  C1y C     9.8481  -20.8600
            79  C1y C     9.8481  -22.2598
            80  C1y C    11.0613  -22.9598
            81  C1y C    12.2745  -22.2598
            82  C1y C    12.2745  -20.8600
            83  O2x O    11.0613  -20.1600
            84  C1b C     8.6348  -20.1600
            85  O1a O     7.4215  -20.8600
            86  O1a O     8.6348  -22.9598
            87  O1a O    11.0613  -24.3596
            88  O2a O    13.8378  -22.9598
            89  C1y C    14.0010  -24.6397
            90  C1y C    14.0010  -26.0396
            91  C1y C    15.2142  -26.7395
            92  C1y C    16.4274  -26.0396
            93  C1y C    16.4274  -24.6397
            94  O2x O    15.2142  -23.9398
            95  C1b C    17.6407  -23.9398
            96  O7a O    15.2142  -28.1394
            97  O1a O    12.7878  -26.7395
            98  C7a C    14.0010  -28.8393
            99  O7a O    12.7878  -28.1394
            100 N1a N    14.0010  -30.2392
            101 O1a O    17.6407  -26.7395
            102 O1a O    18.8526  -24.6401
            103 S4a S    25.5968  -26.9034
            104 O3c O    25.5968  -25.5034
            105 O3c O    25.5968  -28.3034
            106 O1d O    26.9968  -26.9034
            107 O1d O    24.1968  -26.9034
BOND        112
            1     2   5 1
            2     2   6 1
            3     4   7 2
            4     4   8 1
            5     5   9 1
            6     6  10 1
            7     6  11 2
            8     7  12 1
            9     8  13 2
            10    9  14 1
            11    9  15 2
            12   10  16 1
            13   14  17 2
            14   14  18 1
            15   16  19 1
            16   16  20 1
            17   17  21 1
            18   18  22 2
            19   18  23 1
            20   19  24 1
            21   19  25 1 #Up
            22   21  26 1
            23   21  27 2
            24   22  28 1
            25   24  29 1
            26   24  30 1 #Down
            27   26  31 1
            28   26  32 1 #Down
            29   29  33 1
            30   29  34 2
            31   31  35 1
            32   32  36 1
            33   33  37 1
            34   35  38 1
            35   36  39 1
            36   36  40 2
            37   37  41 1
            38   37  42 1
            39   38  43 1
            40   38  44 1 #Down
            41   41  45 1
            42   41  46 2
            43   42  47 1
            44   42  48 1 #Up
            45   43  49 1
            46   43  50 2
            47   45  51 1
            48   51  52 1
            49   52  53 1
            50   53  54 2
            51   53  55 1
            52   54  56 1
            53   55  57 1
            54   56  58 1
            55   58  59 2
            56   58  60 1
            57   59  61 1
            58   60  62 1
            59   61  63 1
            60   63  64 1
            61   63  65 2
            62   64  66 1
            63   66  67 1
            64   67  68 1
            65   12  13 1
            66   22  27 1
            67   56  57 2
            68   61  62 2
            69    1   2 1
            70    1   3 1
            71    1   4 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   70  72 1 #Up
            76   72  73 2
            77   73  74 1
            78   74  75 2
            79   75  76 1
            80   76  77 2
            81   72  77 1
            82   78  79 1
            83   79  80 1
            84   80  81 1
            85   81  82 1
            86   82  83 1
            87   78  83 1
            88   82   3 1 #Up
            89   78  84 1 #Down
            90   84  85 1
            91   79  86 1 #Down
            92   80  87 1 #Up
            93   81  88 1 #Up
            94   89  88 1 #Up
            95   89  90 1
            96   90  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  89  94 1
            101  93  95 1 #Down
            102  91  96 1 #Down
            103  90  97 1 #Down
            104  96  98 1
            105  98  99 2
            106  98 100 1
            107  92 101 1 #Up
            108  95 102 1
            109 103 104 2
            110 103 105 2
            111 103 106 1
            112 103 107 1


entry: D02064
name: --- - Pridinol mesilate (JAN) - Pridinol methanesulfonate - Konlax (TN)
formula: C20H25NO. CH4SO3
remark: Therapeutic category: 1229
kcf:
ATOM        27
            1   C8x C    16.4229  -20.7393
            2   C8x C    16.4229  -22.1389
            3   C8x C    17.6350  -22.8387
            4   C8x C    18.8471  -22.1389
            5   C8y C    18.8471  -20.7393
            6   C8x C    17.6350  -20.0394
            7   C1d C    20.0607  -20.0386
            8   C8y C    21.2742  -20.7393
            9   C8x C    21.2742  -22.1389
            10  C8x C    22.4863  -22.8387
            11  C8x C    23.6984  -22.1389
            12  C8x C    23.6984  -20.7393
            13  C8x C    22.4863  -20.0394
            14  O1a O    20.0620  -21.4390
            15  C1b C    20.0620  -18.6397
            16  C1b C    21.2748  -17.9411
            17  N1y N    21.2762  -16.5403
            18  C1x C    22.4905  -15.8407
            19  C1x C    22.4919  -14.4408
            20  C1x C    21.2802  -13.7397
            21  C1x C    20.0659  -14.4392
            22  C1x C    20.0645  -15.8391
            23  S4a S    28.2319  -18.2688
            24  O3c O    28.2319  -16.8689
            25  O3c O    28.2319  -19.6687
            26  C1a C    26.8320  -18.2688
            27  O1d O    29.6318  -18.2688
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   23  24 2
            26   23  25 2
            27   23  26 1
            28   23  27 1


entry: D02065
name: --- - Ampicillin sodium- sulbactam sodium - Unasyn (TN)
formula: C16H18N3O4S. 2Na. C8H10NO5S
remark: Therapeutic category: 6139 7290
comment:
Mixture of Ampicillin sodium [DR:D02119] and Sulbactam sodium [DR:D02223] injectable Target of Amicillin is penicillin binding protein Target of Sulbactam is beta-lactamase

kcf:
ATOM        41
            1   C1y C    22.0658  -15.0544
            2   C5x C    22.0658  -16.4554
            3   N1y N    23.4668  -16.4554
            4   C1y C    23.4668  -15.0544
            5   C1y C    24.7977  -16.8757
            6   C1z C    25.6383  -15.7549
            7   S2x S    24.7977  -14.6341
            8   C1a C    26.6190  -16.7356
            9   C1a C    26.6190  -14.7742
            10  C6a C    25.2881  -18.2768
            11  O0  O    26.6891  -18.2768 #-
            12  O6a O    24.4475  -19.3976
            13  N1b N    20.8749  -14.3539
            14  C5a C    19.6841  -15.0544
            15  O5x O    20.8749  -17.1559
            16  O5a O    19.6841  -16.4554
            17  C1c C    18.4232  -14.3539
            18  C8y C    17.2323  -15.0544
            19  N1a N    18.4232  -12.9529
            20  C8x C    16.0414  -14.3539
            21  C8x C    14.7805  -15.0544
            22  C8x C    14.7805  -16.4554
            23  C8x C    16.0414  -17.1559
            24  C8x C    17.2323  -16.4554
            25  Z   Na   28.2302  -18.2768 #+
            26  C1x C    32.0511  -14.7698
            27  C5x C    32.0511  -16.1707
            28  N1y N    33.4522  -16.1707
            29  C1y C    33.4522  -14.7698
            30  C1y C    34.7843  -16.6036
            31  C1z C    35.6077  -15.4703
            32  S2x S    34.7843  -14.3369
            33  C1a C    36.5982  -16.4608
            34  C1a C    36.5982  -14.4797
            35  C6a C    35.2133  -17.9241
            36  O0  O    36.6143  -17.9241 #-
            37  O6a O    34.3875  -19.0608
            38  O3c O    34.4225  -12.9866
            39  O3c O    35.7729  -13.3484
            40  O5x O    30.8387  -16.8707
            41  Z   Na   38.5276  -18.0416 #+
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   26  29 1
            31   28  30 1
            32   30  31 1
            33   31  32 1
            34   29  32 1
            35   31  33 1
            36   31  34 1
            37   30  35 1 #Down
            38   35  36 1
            39   35  37 2
            40   32  38 2
            41   32  39 2
            42   27  40 2


entry: D02066
formula: (C11H17NO3)2. H2SO4. 2H2O
activity: Bronchodilator
remark: Therapeutic category: 2252
comment: Component of Stmerin-D (TN)
name:
--- 
- Isoprenaline sulfate (JAN)
- Isopreterenol sulfate (USP)
- Luf-Iso (TN)
- Medihaler-Iso (TN)

kcf:
ATOM        37
            1   C8x C    19.3341  -16.0209
            2   C8y C    19.3341  -17.4213
            3   C8x C    20.5507  -18.1251
            4   C8x C    21.7603  -17.4213
            5   C8y C    21.7603  -16.0209
            6   C8y C    20.5507  -15.3242
            7   O1a O    20.5525  -13.9237
            8   O1a O    22.9676  -15.3251
            9   C1c C    18.1206  -18.1258
            10  C1b C    16.9063  -17.4213
            11  N1b N    15.6958  -18.1251
            12  C1c C    14.4853  -17.4213
            13  C1a C    13.2819  -18.1251
            14  O1a O    18.1209  -19.5261
            15  C1a C    14.4853  -16.0209
            16  S4a S    28.6019  -16.7900
            17  O3c O    28.6648  -15.3899
            18  O3c O    28.6648  -18.1900
            19  O1d O    30.0019  -16.7900
            20  O1d O    27.2019  -16.7900
            21  O0  O    34.6552  -16.7439
            22  C8x C    19.3341  -16.0209
            23  C8y C    19.3341  -17.4213
            24  C1c C    18.1206  -18.1258
            25  C1b C    16.9063  -17.4213
            26  N1b N    15.6958  -18.1251
            27  C1c C    14.4853  -17.4213
            28  C1a C    13.2819  -18.1251
            29  C1a C    14.4853  -16.0209
            30  O1a O    18.1209  -19.5261
            31  C8x C    20.5507  -18.1251
            32  C8x C    21.7603  -17.4213
            33  C8y C    21.7603  -16.0209
            34  O1a O    22.9676  -15.3251
            35  C8y C    20.5507  -15.3242
            36  O1a O    20.5525  -13.9237
            37  O0  O    34.6552  -16.7439
BOND        34
            1    16  18 2
            2    16  19 1
            3    16  20 1
            4    16  17 2
            5     6   7 1
            6     5   8 1
            7     2   9 1
            8     9  10 1
            9     1   2 2
            10   10  11 1
            11    2   3 1
            12   11  12 1
            13    3   4 2
            14   12  13 1
            15    4   5 1
            16    9  14 1
            17    5   6 2
            18   12  15 1
            19    6   1 1
            20   35  36 1
            21   33  34 1
            22   23  24 1
            23   24  25 1
            24   22  23 2
            25   25  26 1
            26   23  31 1
            27   26  27 1
            28   31  32 2
            29   27  28 1
            30   32  33 1
            31   24  30 1
            32   33  35 2
            33   27  29 1
            34   35  22 1


entry: D02067
name: --- - Diphenylimidazole (JAN)
formula: C15H12N2
remark: Therapeutic category: 2649
kcf:
ATOM        17
            1   C8x C    27.2173  -12.5697
            2   C8x C    27.2173  -13.9722
            3   C8x C    28.4328  -14.6735
            4   C8y C    29.6482  -13.9722
            5   C8x C    29.6482  -12.5697
            6   C8x C    28.4328  -11.8685
            7   C8y C    30.8638  -14.6735
            8   C8x C    33.0142  -15.3747
            9   N5x N    32.1727  -14.2527
            10  C8y C    30.8638  -16.0760
            11  N4x N    32.1727  -16.4967
            12  C8x C    27.2173  -16.7772
            13  C8x C    27.2173  -18.1797
            14  C8x C    28.4328  -18.8810
            15  C8x C    29.6482  -18.1797
            16  C8y C    29.6482  -16.7772
            17  C8x C    28.4328  -16.0760
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9   7 1
            10    7  10 2
            11   10  11 1
            12    8  11 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16  10 1


entry: D02068
name: --- - Tacrine hydrochloride (USP) - Cognex (TN)
formula: C13H15N2. Cl
activity: Cognition adjuvant; Dementia symptoms treatment adjunct
remark: Therapeutic category: 1190
kcf:
ATOM        16
            1   C8y C    24.9246  -18.5254
            2   C8y C    24.9246  -17.1321
            3   N5x N    26.1322  -19.2220
            4   C8x C    23.7172  -19.2220
            5   C8y C    26.1322  -16.4355
            6   C8x C    23.7172  -16.4355
            7   C8y C    27.3397  -18.5254
            8   C8x C    22.5096  -18.5254
            9   C8y C    27.3397  -17.1321
            10  N1a N    26.1322  -15.0886 #+
            11  C8x C    22.5096  -17.1321
            12  C1x C    28.5473  -19.2220
            13  C1x C    28.5473  -16.3891
            14  C1x C    29.8012  -18.5254
            15  C1x C    29.8014  -17.0857
            16  X   Cl   29.7191  -15.1537 #-
BOND        17
            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     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    7   9 1
            16    8  11 1
            17   14  15 1


entry: D02069
name: --- - Atropine sulfate (JP15/USP) - Isopto Atropine (TN)
formula: (C17H23NO3)2. H2SO4. H2O
activity: Anticholinergic [ophthalmic]
remark: Therapeutic category: 1242 1311
comment:
Component of Barbidonna (TN), Opiato (TN), Pavinal atropin (TN), Morphine and Atropine (TN), Motofen (TN)

kcf:
ATOM        48
            1   S4a S    30.5665  -18.3867
            2   O3c O    30.5665  -16.9867
            3   O3c O    30.5665  -19.7867
            4   O1d O    31.9665  -18.3867
            5   O1d O    29.1666  -18.3867
            6   O0  O    36.2599  -18.3400
            7   C1x C    15.7738  -18.5308
            8   C1x C    16.1019  -17.3591
            9   C1y C    16.9455  -18.2496
            10  C1y C    17.2736  -17.0779
            11  N1y N    16.0082  -15.7656
            12  C1x C    18.8202  -18.2496
            13  C1x C    18.5390  -17.0779
            14  C1y C    19.8513  -18.8120
            15  O7a O    20.9293  -19.7025
            16  C7a C    22.1479  -19.7025
            17  C1c C    22.7572  -18.6245
            18  O7a O    22.7572  -20.8273
            19  C8y C    23.9758  -18.6245
            20  C1b C    22.1479  -17.5934
            21  O1a O    22.7572  -16.5155
            22  C8x C    24.6820  -19.8482
            23  C8x C    26.0820  -19.8485
            24  C8x C    26.7822  -18.6362
            25  C8x C    26.0761  -17.4125
            26  C8x C    24.6761  -17.4122
            27  C1a C    15.2591  -14.5814
            28  C1x C    15.7738  -18.5308
            29  C1x C    16.1019  -17.3591
            30  C1y C    17.2736  -17.0779
            31  C1x C    18.5390  -17.0779
            32  C1y C    19.8513  -18.8120
            33  C1x C    18.8202  -18.2496
            34  C1y C    16.9455  -18.2496
            35  N1y N    16.0082  -15.7656
            36  C1a C    15.2591  -14.5814
            37  O7a O    20.9293  -19.7025
            38  C7a C    22.1479  -19.7025
            39  C1c C    22.7572  -18.6245
            40  C8y C    23.9758  -18.6245
            41  C8x C    24.6820  -19.8482
            42  C8x C    26.0820  -19.8485
            43  C8x C    26.7822  -18.6362
            44  C8x C    26.0761  -17.4125
            45  C8x C    24.6761  -17.4122
            46  C1b C    22.1479  -17.5934
            47  O1a O    22.7572  -16.5155
            48  O7a O    22.7572  -20.8273
BOND        50
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     7   9 1
            7     8  10 1
            8     9  11 1
            9     9  12 1
            10   10  13 1
            11   12  14 1
            12   14  15 1 #Down
            13   15  16 1
            14   16  17 1
            15   16  18 2
            16   17  19 1
            17   17  20 1
            18   20  21 1
            19   10  11 1
            20   13  14 1
            21   19  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   19  26 1
            27   11  27 1
            28   28  29 1
            29   28  34 1
            30   29  30 1
            31   34  35 1
            32   34  33 1
            33   30  31 1
            34   33  32 1
            35   32  37 1 #Down
            36   37  38 1
            37   38  39 1
            38   38  48 2
            39   39  40 1
            40   39  46 1
            41   46  47 1
            42   30  35 1
            43   31  32 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   40  45 1
            50   35  36 1


entry: D02070
name: --- - Homatropine methylbromide (USP) - Equipin (TN)
formula: C17H24NO3. Br
activity: Anticholinergic
remark: Therapeutic category: 2329
kcf:
ATOM        22
            1   C1x C    26.2738  -16.4308
            2   C1x C    26.6019  -15.2591
            3   C1y C    27.4455  -16.1496
            4   C1y C    27.7736  -14.9779
            5   N2y N    26.5082  -13.6656 #+
            6   C1x C    29.3202  -16.1496
            7   C1x C    29.0390  -14.9779
            8   C1y C    30.3513  -16.7120
            9   O7a O    31.4293  -17.6025
            10  C7a C    32.6479  -17.6025
            11  C1c C    33.2572  -16.5245
            12  O7a O    33.2572  -18.7273
            13  C8y C    34.4758  -16.5245
            14  O1a O    32.6479  -15.4934
            15  C8x C    35.1820  -17.7482
            16  C8x C    36.5820  -17.7485
            17  C8x C    37.2822  -16.5362
            18  C8x C    36.5761  -15.3125
            19  C8x C    35.1761  -15.3122
            20  C1a C    25.7591  -12.4814
            21  C1a C    25.2789  -14.2783
            22  X   Br   30.3100  -12.6700 #-
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14    4   5 1
            15    7   8 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22    5  20 1
            23    5  21 1


entry: D02071
name: --- - Scopolamine hydrobromide (JP15/USP) - Isopto hyoscine (TN) - Hysco (TN)
formula: C17H21NO4. 3H2O. HBr
activity: Anticholinergic [ophthalmic]
remark: Therapeutic category: 1242
comment: Component of Barbidonna (TN), Opisco (TN)
kcf:
ATOM        26
            1   C1y C    17.6639  -18.3866
            2   C1y C    17.9905  -17.2200
            3   C1y C    18.8305  -18.1067
            4   O2x O    16.6373  -16.9867
            5   C1y C    19.1571  -16.9401
            6   N1y N    17.8972  -15.6335
            7   C1x C    20.6970  -18.1067
            8   C1x C    20.4170  -16.9401
            9   C1a C    17.8972  -14.2803
            10  C1y C    21.7236  -18.6666
            11  O7a O    22.7502  -19.5532
            12  C7a C    23.9634  -19.5532
            13  C1c C    24.5701  -18.4800
            14  O7a O    24.5701  -20.6266
            15  C8y C    25.7833  -18.4800
            16  C1b C    23.9634  -17.4534
            17  C8x C    26.3899  -19.5532
            18  C8x C    26.3899  -17.4534
            19  O1a O    24.5701  -16.3801
            20  C8x C    27.6499  -19.5532
            21  C8x C    27.6032  -17.4534
            22  C8x C    28.2565  -18.4800
            23  X   Br   31.0101  -16.4500
            24  O0  O    31.4300  -18.9700
            25  O0  O    31.4300  -18.9700
            26  O0  O    31.4300  -18.9700
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1 #Down
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22    2   4 1
            23    5   6 1
            24    8  10 1
            25   21  22 1


entry: D02072
name: --- - L-Histidine monohydrochloride (JAN)
formula: C6H9N3O2. HCl. H2O
kcf:
ATOM        13
            1   C8y C    30.9594  -15.7498
            2   C1b C    29.7964  -15.0520
            3   C8x C    30.9594  -16.9592
            4   N5x N    33.1457  -15.7498
            5   C1c C    28.5869  -15.7498
            6   N4x N    32.0293  -17.6105
            7   C8x C    33.1457  -16.9592
            8   C6a C    27.4240  -15.0520
            9   N1a N    28.5869  -17.0988
            10  O6a O    26.2145  -15.7498
            11  O6a O    27.4240  -13.6564
            12  X   Cl   36.5169  -15.1902
            13  O0  O    36.9600  -17.4300
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 #Down
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: D02073
name: --- - Gemeprost (JAN/USAN) - Preglandin (TN)
formula: C23H38O5
activity: Prostaglandin
remark: Therapeutic category: 2499
kcf:
ATOM        28
            1   C1y C    17.2205  -14.2329
            2   C1y C    17.2205  -15.6359
            3   C5x C    15.8642  -13.8119
            4   C1b C    18.4365  -13.1813
            5   C1y C    15.8642  -16.1036
            6   C2b C    18.4365  -16.6875
            7   C1x C    15.0691  -14.9812
            8   O5x O    15.4432  -12.5023
            9   O1a O    15.4432  -17.4132
            10  C2b C    19.6526  -15.9859
            11  C1c C    20.8686  -16.6875
            12  C1d C    22.0846  -15.9859
            13  C1b C    23.3006  -16.6875
            14  C1b C    24.5166  -15.9859
            15  C1b C    25.7326  -16.6875
            16  C1a C    26.9486  -15.9859
            17  C1b C    19.6302  -13.8642
            18  C1b C    20.8445  -13.1631
            19  C1b C    22.0588  -13.8642
            20  C2b C    23.2731  -13.1631
            21  C2b C    24.4874  -13.8642
            22  C7a C    25.7017  -13.1631
            23  O7a O    26.9160  -13.8642
            24  O1a O    20.8685  -18.0977
            25  C1a C    23.0692  -15.0157
            26  C1a C    21.1079  -15.0157
            27  O7a O    25.7019  -11.7474
            28  C1a C    28.1226  -13.1674
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1 #Down
            9     6  10 2
            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    5   7 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   11  24 1 #Down
            25   12  25 1
            26   12  26 1
            27   22  27 2
            28   23  28 1


entry: D02074
name: --- - Amphetamine sulfate (USP) - Benzedrine (TN)
formula: (C9H13N)2. H2SO4
activity: Stimulant [central]
remark: Therapeutic category: 1151
kcf:
ATOM        25
            1   C8y C    18.7601  -20.5796
            2   C8x C    17.5473  -21.2794
            3   C8x C    18.7601  -19.1802
            4   C1b C    19.9730  -21.2794
            5   C8x C    16.3344  -20.5796
            6   C8x C    17.5473  -18.4804
            7   C1c C    21.1859  -20.5796
            8   C8x C    16.3344  -19.1802
            9   C1a C    22.3987  -21.2794
            10  N1a N    21.1859  -19.1802
            11  S4a S    27.6498  -19.7166
            12  O3c O    27.6498  -18.3166
            13  O3c O    27.6498  -21.1166
            14  O1d O    29.0498  -19.7166
            15  O1d O    26.2498  -19.7166
            16  C8y C    18.7601  -20.5796
            17  C8x C    17.5473  -21.2794
            18  C8x C    16.3344  -20.5796
            19  C8x C    16.3344  -19.1802
            20  C8x C    17.5473  -18.4804
            21  C8x C    18.7601  -19.1802
            22  C1b C    19.9730  -21.2794
            23  C1c C    21.1859  -20.5796
            24  C1a C    22.3987  -21.2794
            25  N1a N    21.1859  -19.1802
BOND        24
            1    11  12 2
            2    11  13 2
            3    11  14 1
            4    11  15 1
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    5   8 2
            12    7   9 1
            13    7  10 1
            14    6   8 1
            15   16  17 2
            16   16  21 1
            17   16  22 1
            18   17  18 1
            19   21  20 2
            20   22  23 1
            21   18  19 2
            22   23  24 1
            23   23  25 1
            24   20  19 1


entry: D02075
name: --- - Sodium gualenate - Sodium guaiazulenesulfonate - Azunol ST (TN)
formula: C15H17O3S. Na
remark: Therapeutic category: 2260 2399
kcf:
ATOM        20
            1   C8y C    27.3233  -18.8525
            2   C8y C    26.9041  -17.5482
            3   C8x C    28.6276  -19.3649
            4   C8y C    26.1587  -19.6443
            5   C8y C    27.6494  -16.3370
            6   C8y C    25.5066  -17.5482
            7   C8y C    29.8387  -18.6196
            8   C8x C    25.0408  -18.8525
            9   C1a C    26.1587  -21.0419
            10  C8x C    29.0468  -16.1972
            11  C1a C    26.9507  -15.1725
            12  C8x C    30.0250  -17.2221
            13  C1c C    31.0033  -19.3649
            14  C1a C    31.0032  -20.7623
            15  C1a C    32.2610  -18.7593
            16  S4a S    24.6681  -16.3836
            17  O0  O    23.7831  -15.2656 #-
            18  O3c O    23.6433  -17.3619
            19  O3c O    25.6463  -15.4054
            20  Z   Na   21.6304  -15.2371 #+
BOND        20
            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     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   13  14 1
            14   13  15 1
            15    6   8 2
            16   10  12 2
            17    6  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2


entry: D02076
name: --- - Brimonidine tartrate (USAN) - Alphagan (TN)
formula: C11H10BrN5. C4H6O6
activity: Adrenergic [ophthalmic]
remark: Therapeutic category: 1319
kcf:
ATOM        27
            1   C8y C    14.3018  -17.3600
            2   C8y C    14.3018  -18.7608
            3   C8y C    15.5159  -16.6595
            4   N5x N    13.0877  -16.6595
            5   C8x C    15.5159  -19.4613
            6   N5x N    13.0877  -19.4613
            7   C8y C    16.7301  -17.3600
            8   X   Br   15.5159  -15.2586
            9   C8x C    11.8736  -17.3600
            10  C8x C    16.7301  -18.7608
            11  C8x C    11.8736  -18.7608
            12  N1b N    17.9442  -16.7062
            13  C2y C    19.1583  -17.4067
            14  N1x N    20.2790  -16.5661
            15  N2x N    19.5786  -18.7141
            16  C1x C    21.4464  -17.4067
            17  C1x C    20.9795  -18.7141
            18  O6a O    24.4766  -17.7333
            19  C6a C    25.6890  -17.0333
            20  C1c C    26.9014  -17.7333
            21  C1c C    28.1139  -17.0333
            22  C6a C    29.3263  -17.7333
            23  O6a O    30.5387  -17.0333
            24  O6a O    25.6899  -15.6333
            25  O6a O    29.3299  -19.1332
            26  O1a O    26.9014  -19.1332
            27  O1a O    28.1139  -15.6333
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7  10 1
            18    9  11 1
            19   16  17 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   19  24 2
            26   22  25 2
            27   20  26 1 #Up
            28   21  27 1 #Up


entry: D02077
name: --- - Potassium bicarbonate (USP)
formula: HCO3. K
activity: Pharmaceutic necessity
remark: Therapeutic category: 7149
comment: Component of K-lyte (TN)
kcf:
ATOM        5
            1   O6a O    22.5164  -15.1473
            2   C6a C    22.5164  -16.5406
            3   O0  O    23.7703  -17.1908 #-
            4   O6a O    21.3087  -17.2372
            5   Z   K    25.4200  -17.2372 #+
BOND        3
            1     1   2 2
            2     2   3 1
            3     2   4 1


entry: D02078
name: --- - Dextroamphetamine sulfate (USP) - Dexedrine (TN)
formula: (C9H13N)2. H2SO4
activity: Stimulant [central]
remark: Therapeutic category: 1151
kcf:
ATOM        25
            1   C8y C    24.7800  -14.3500
            2   C8x C    23.5900  -13.6500
            3   C8x C    24.7800  -15.7500
            4   C1b C    25.9700  -13.6500
            5   C8x C    22.3300  -14.3500
            6   C8x C    23.5900  -16.4500
            7   C1c C    27.2300  -14.3500
            8   C8x C    22.3300  -15.7500
            9   C1a C    28.4200  -13.6500
            10  N1a N    27.2300  -15.7500
            11  S4a S    33.6700  -14.9100
            12  O3c O    33.6700  -13.5100
            13  O3c O    33.6700  -16.3100
            14  O1d O    35.0700  -14.9100
            15  O1d O    32.2700  -14.9100
            16  C8y C    24.7800  -14.3500
            17  C8x C    23.5900  -13.6500
            18  C8x C    22.3300  -14.3500
            19  C8x C    22.3300  -15.7500
            20  C8x C    23.5900  -16.4500
            21  C8x C    24.7800  -15.7500
            22  C1b C    25.9700  -13.6500
            23  C1c C    27.2300  -14.3500
            24  C1a C    28.4200  -13.6500
            25  N1a N    27.2300  -15.7500
BOND        24
            1    11  12 2
            2    11  13 2
            3    11  14 1
            4    11  15 1
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    5   8 2
            12    7   9 1
            13    7  10 1 #Down
            14    6   8 1
            15   16  17 2
            16   16  21 1
            17   16  22 1
            18   17  18 1
            19   21  20 2
            20   22  23 1
            21   18  19 2
            22   23  24 1
            23   23  25 1 #Down
            24   20  19 1


entry: D02079
name: --- - Codein - aspirin mixt - Empirin compound (TN)
formula: 2H3PO4. (C18H21NO3. CH4)2. C9H8O4. H2O
comment: Mixture of Codeine phosphate [DR:D02101] and Aspirin [DR:D00109]
kcf:
ATOM        70
            1   O0  O    31.1408  -18.6131
            2   C1z C    30.2046  -13.8434
            3   C8y C    30.2046  -12.5165
            4   C1y C    31.3918  -14.5418
            5   C1y C    29.0872  -14.4719
            6   C1x C    31.3918  -13.2149
            7   C8y C    29.0872  -11.8880
            8   C8y C    31.3918  -11.8880
            9   C1y C    32.5092  -13.8434
            10  C2x C    31.3918  -15.7988
            11  O2x O    27.7603  -13.1450
            12  C1y C    29.0872  -15.7988
            13  C1x C    33.6266  -13.2149
            14  C8y C    29.0872  -10.5610
            15  C1x C    32.5092  -12.5863
            16  C8x C    31.3918  -10.5610
            17  N1y N    33.6266  -14.5418
            18  C2x C    30.2046  -16.4972
            19  O1a O    27.9698  -16.4972
            20  C8x C    30.2744   -9.9324
            21  O2a O    27.9698   -9.9324
            22  C1a C    26.7826  -10.5610
            23  C1a C    35.0266  -14.5418
            24  P1b P    20.5209  -17.0694
            25  O3b O    20.5209  -15.6727
            26  O1c O    20.5209  -18.4662
            27  O1c O    21.9177  -17.0694
            28  O1c O    19.1242  -17.0694
            29  C8y C    18.0779  -11.5008
            30  C8y C    19.3140  -12.1997
            31  C8x C    16.8614  -12.1997
            32  C6a C    18.0779  -10.3019
            33  C8x C    19.3140  -13.6232
            34  O7a O    20.5303  -11.4942
            35  C8x C    16.8614  -13.6232
            36  O6a O    19.2944   -9.5967
            37  O6a O    16.8548   -9.6031
            38  C8x C    18.0779  -14.3415
            39  C7a C    21.7535  -12.1931
            40  C1a C    22.9700  -11.4878
            41  O7a O    21.7535  -13.6040
            42  C0  C    34.9535  -14.1926
            43  C1z C    30.2046  -13.8434
            44  C8y C    30.2046  -12.5165
            45  C8y C    29.0872  -11.8880
            46  C8y C    29.0872  -10.5610
            47  C8x C    30.2744   -9.9324
            48  C8x C    31.3918  -10.5610
            49  C8y C    31.3918  -11.8880
            50  C1x C    32.5092  -12.5863
            51  C1y C    32.5092  -13.8434
            52  C1y C    31.3918  -14.5418
            53  C2x C    31.3918  -15.7988
            54  C2x C    30.2046  -16.4972
            55  C1y C    29.0872  -15.7988
            56  C1y C    29.0872  -14.4719
            57  O2x O    27.7603  -13.1450
            58  O1a O    27.9698  -16.4972
            59  N1y N    33.6266  -14.5418
            60  C1x C    33.6266  -13.2149
            61  C1x C    31.3918  -13.2149
            62  C1a C    35.0266  -14.5418
            63  O2a O    27.9698   -9.9324
            64  C1a C    26.7826  -10.5610
            65  C0  C    34.9535  -14.1926
            66  P1b P    20.5209  -17.0694
            67  O3b O    20.5209  -15.6727
            68  O1c O    20.5209  -18.4662
            69  O1c O    21.9177  -17.0694
            70  O1c O    19.1242  -17.0694
BOND        73
            1    29  30 1
            2    29  31 2
            3    29  32 1
            4    30  33 2
            5    30  34 1
            6    31  35 1
            7    32  36 1
            8    32  37 2
            9    33  38 1
            10   34  39 1
            11   39  40 1
            12   39  41 2
            13   35  38 2
            14    2   3 1
            15    2   4 1
            16    2   5 1
            17    2   6 1 #Up
            18    3   7 2
            19    3   8 1
            20    4   9 1
            21    4  10 1
            22    5  11 1 #Down
            23    5  12 1
            24    6  13 1
            25    7  14 1
            26    8  15 1
            27    8  16 2
            28    9  17 1 #Up
            29   10  18 2
            30   12  19 1 #Down
            31   14  20 2
            32   14  21 1
            33   21  22 1
            34    7  11 1
            35    9  15 1
            36   12  18 1
            37   13  17 1
            38   16  20 1
            39   17  23 1
            40   43  44 1
            41   43  52 1
            42   43  56 1
            43   43  61 1 #Up
            44   44  45 2
            45   44  49 1
            46   52  51 1
            47   52  53 1
            48   56  57 1 #Down
            49   56  55 1
            50   61  60 1
            51   45  46 1
            52   49  50 1
            53   49  48 2
            54   51  59 1 #Up
            55   53  54 2
            56   55  58 1 #Down
            57   46  47 2
            58   46  63 1
            59   63  64 1
            60   45  57 1
            61   51  50 1
            62   55  54 1
            63   60  59 1
            64   48  47 1
            65   59  62 1
            66   24  25 2
            67   24  26 1
            68   24  27 1
            69   24  28 1
            70   66  67 2
            71   66  68 1
            72   66  69 1
            73   66  70 1


entry: D02080
name: --- - Phendimetrazine tartrate (USP) - Statobex (TN)
formula: C12H17NO. C4H6O6
activity: Appetite suppressant [systemic]
kcf:
ATOM        24
            1   C1y C    20.6048  -18.8535
            2   C8y C    19.3919  -18.1537
            3   C1y C    20.6048  -20.2529
            4   O2x O    21.8177  -18.1537
            5   C8x C    18.1791  -18.8535
            6   C8x C    19.3919  -16.7542
            7   N1y N    21.8177  -20.9527
            8   C1a C    19.3919  -20.9527
            9   C1x C    23.0306  -18.8535
            10  C8x C    16.9662  -18.1537
            11  C8x C    18.1791  -16.0545
            12  C1x C    23.0306  -20.2529
            13  C1a C    21.8177  -22.3522
            14  C8x C    16.9662  -16.7542
            15  O6a O    26.2028  -19.5066
            16  C6a C    27.4158  -18.8068
            17  C1c C    28.6288  -19.5066
            18  C1c C    29.8417  -18.8068
            19  C6a C    31.0547  -19.5066
            20  O6a O    27.4158  -17.4072
            21  O6a O    32.2676  -18.8068
            22  O6a O    31.0547  -20.9061
            23  O1a O    28.6288  -20.9061
            24  O1a O    29.8417  -17.4072
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14    9  12 1
            15   11  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   16  20 2
            21   19  21 1
            22   19  22 2
            23   17  23 1 #Up
            24   18  24 1 #Up


entry: D02082
name: --- - Eprosartan mesylate (USAN) - Teveten (TN)
formula: C23H24N2O4S. CH4SO3
activity: Antihypertensice
remark: Therapeutic category: 2149
kcf:
ATOM        35
            1   S4a S    37.7443  -15.2906
            2   O3c O    37.7443  -13.8896
            3   O3c O    37.7443  -16.6915
            4   O1d O    39.1453  -15.2906
            5   C1a C    36.3433  -15.2906
            6   N5x N    26.1139  -18.9090
            7   C8x C    27.5145  -18.9090
            8   C8y C    27.9474  -17.5768
            9   N4y N    26.8143  -16.7536
            10  C8y C    25.6811  -17.5768
            11  O6a O    29.1605  -19.6778
            12  C6a C    30.3734  -18.9775
            13  C2c C    30.3734  -17.5768
            14  C2b C    29.1605  -16.8765
            15  C1b C    24.4680  -16.8765
            16  C1b C    23.2551  -17.5768
            17  C1b C    26.8143  -15.3373
            18  C1b C    22.0334  -16.8714
            19  C1a C    20.8317  -17.5653
            20  C8y C    28.0272  -14.6370
            21  C1b C    31.5951  -16.8714
            22  O6a O    31.5964  -19.6836
            23  C8y C    32.7969  -17.5653
            24  C8x C    32.7969  -18.9660
            25  C8x C    34.1290  -19.3990
            26  C8x C    34.9523  -18.2657
            27  S2x S    34.1290  -17.1326
            28  C8x C    29.2233  -15.3277
            29  C8x C    30.4364  -14.6275
            30  C8y C    30.4366  -13.2268
            31  C8x C    29.2405  -12.5361
            32  C8x C    28.0274  -13.2363
            33  C6a C    31.6600  -12.5206
            34  O6a O    32.8693  -13.2189
            35  O6a O    31.6599  -11.1354
BOND        36
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9     6  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 2
            13    8  14 1
            14   10  15 1
            15   15  16 1
            16    9  17 1
            17   16  18 1
            18   18  19 1
            19   17  20 1
            20   13  21 1
            21   12  22 2
            22   21  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   23  27 1
            28   20  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   20  32 1
            34   30  33 1
            35   33  34 1
            36   33  35 2


entry: D02086
name: --- - Lidocaine hydrochloride (JAN/USP) - Dalcaine (TN)
formula: C14H22N2O. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1214 2129
comment: Component of Ora (TN), Xylocaine (TN)
kcf:
ATOM        18
            1   C8y C    12.5734  -13.2311
            2   N1b N    13.8067  -13.9443
            3   C8y C    11.3457  -13.9501
            4   C8y C    12.5734  -11.8106
            5   C5a C    15.0344  -13.2252
            6   C8x C    10.1181  -13.2311
            7   C1a C    11.3516  -15.3648
            8   C8x C    11.3457  -11.1032
            9   C1a C    13.7950  -11.1032
            10  C1b C    16.2619  -13.9443
            11  O5a O    15.0693  -12.1496
            12  C8x C    10.1181  -11.8106
            13  N1c N    17.4955  -13.2252
            14  C1b C    18.7289  -13.9443
            15  C1b C    17.4955  -11.8106
            16  C1a C    19.9448  -13.2252
            17  C1a C    18.7289  -11.0974
            18  X   Cl   24.2901  -12.6700
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  12 1


entry: D02087
name: --- - Moricizine hydrochloride (USP) - Ethmozine (TN)
formula: C22H25N3O4S. HCl
remark: Therapeutic category: 2129
kcf:
ATOM        31
            1   C8y C    18.7714  -18.5969
            2   N1y N    17.5693  -17.8967
            3   C8y C    18.7714  -19.9974
            4   C8x C    19.9733  -17.8967
            5   C8y C    16.3498  -18.5969
            6   C5a C    17.5635  -16.5022
            7   S2x S    17.5693  -20.6976
            8   C8x C    19.9733  -20.6976
            9   C8y C    21.1871  -18.5969
            10  C8y C    16.3498  -19.9974
            11  C8x C    15.1361  -17.8967
            12  C1b C    18.7772  -15.8020
            13  O5a O    16.3440  -15.8020
            14  C8x C    21.1871  -19.9974
            15  N1b N    22.4008  -17.8910
            16  C8x C    15.1361  -20.6976
            17  C8x C    13.9166  -18.5969
            18  C1b C    18.7772  -14.4075
            19  C7a C    23.6145  -18.5853
            20  C8x C    13.9166  -19.9974
            21  N1y N    19.9209  -13.7014
            22  O7a O    24.8282  -17.8793
            23  O7a O    23.6145  -19.9916
            24  C1x C    21.1929  -14.4016
            25  C1x C    19.9850  -12.3009
            26  C1b C    26.0360  -18.5795
            27  C1x C    22.4067  -13.6956
            28  C1x C    21.1929  -11.6009
            29  C1a C    27.2496  -17.8736
            30  O2x O    22.4067  -12.2952
            31  X   Cl   31.0567  -17.9200
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30    7  10 1
            31    9  14 1
            32   17  20 1
            33   28  30 1


entry: D02088
name: --- - Tocainide hydrochloride (USP) - Tonocard (TN)
formula: C11H16N2O. HCl
activity: Cardiac depressant [anti-arrhythmic]
remark: Therapeutic category: 2129
kcf:
ATOM        15
            1   C8y C    24.4404  -17.9552
            2   N1b N    23.2290  -17.2622
            3   C8y C    24.4345  -19.3645
            4   C8y C    25.6517  -17.2680
            5   C5a C    22.0178  -17.9494
            6   C8x C    25.6517  -20.0693
            7   C1a C    23.2174  -20.0634
            8   C8x C    26.8572  -17.9611
            9   C1a C    25.5876  -15.8588
            10  C1c C    20.8063  -17.2506
            11  O5a O    22.0818  -19.3471
            12  C8x C    26.8631  -19.3645
            13  C1a C    19.5951  -17.9435
            14  N1a N    20.8063  -15.8471
            15  X   Cl   30.2865  -18.0600
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14    8  12 2


entry: D02089
name: --- - Buclizine hydrochloride (USAN) - Vibazine (TN)
formula: C28H33ClN2. 2HCl
activity: Antinauseant
remark: Therapeutic category: 4419
comment: Component of Bucladin-S (TN)
kcf:
ATOM        33
            1   C1c C    14.7471  -16.0735
            2   N1y N    14.7471  -14.6713
            3   C8y C    13.5312  -16.7833
            4   C8y C    15.9574  -16.7890
            5   C1x C    13.5312  -13.9789
            6   C1x C    15.9690  -13.9905
            7   C8x C    13.5370  -18.1854
            8   C8x C    12.3268  -16.0794
            9   C8x C    15.9515  -18.1854
            10  C8x C    17.1734  -16.0908
            11  C1x C    13.5020  -12.5884
            12  C1x C    15.9690  -12.5884
            13  C8x C    12.3268  -18.8836
            14  C8x C    11.1109  -16.7833
            15  C8x C    17.1618  -18.8895
            16  C8x C    18.3836  -16.8007
            17  N1y N    14.7647  -11.8902
            18  C8y C    11.1109  -18.1854
            19  C8x C    18.3778  -18.1971
            20  C1b C    14.7588  -10.4937
            21  X   Cl    9.9005  -18.8836
            22  C8y C    15.9690   -9.8014
            23  C8x C    17.1734  -10.4937
            24  C8x C    15.9690   -8.4050
            25  C8x C    18.3895   -9.8014
            26  C8x C    17.1792   -7.7009
            27  C8y C    18.3895   -8.4050
            28  C1d C    19.5938   -7.6893
            29  C1a C    19.5879   -6.2929
            30  C1a C    20.2803   -8.8996
            31  C1a C    20.9437   -7.3229
            32  X   Cl   23.6337  -11.3510
            33  X   Cl   23.6337  -12.9830
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31   12  17 1
            32   14  18 2
            33   16  19 1
            34   26  27 1


entry: D02090
name: --- - Cyclizine lactate - Marezine (TN)
formula: C18H22N2. C3H6O3
activity: Antinauseant
remark: Therapeutic category: 2399
kcf:
ATOM        26
            1   O1a O    28.5600  -15.2599
            2   C1c C    29.7723  -15.9599
            3   C6a C    30.9848  -15.2599
            4   O6a O    32.1972  -15.9599
            5   C1a C    29.7723  -17.3600
            6   O6a O    30.9848  -13.8599
            7   C8x C    20.0896  -17.2876
            8   C8x C    20.0896  -18.6875
            9   C8x C    21.3019  -19.3874
            10  C8x C    22.5143  -18.6875
            11  C8y C    22.5143  -17.2876
            12  C8x C    21.3019  -16.5877
            13  C8x C    24.9388  -18.6875
            14  C8y C    24.9388  -17.2876
            15  C1c C    23.7265  -16.5877
            16  C8x C    26.1511  -19.3874
            17  C8x C    27.3634  -18.6875
            18  C8x C    27.3634  -17.2876
            19  C8x C    26.1511  -16.5877
            20  N1y N    23.7265  -15.1879
            21  C1x C    24.9409  -14.4868
            22  C1x C    24.9409  -13.0869
            23  N1y N    23.7285  -12.3870
            24  C1x C    22.5143  -13.0881
            25  C1x C    22.5143  -14.4880
            26  C1a C    23.7285  -10.9884
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12   13  14 1
            13   14  15 1
            14   11  15 1
            15   13  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   14  19 2
            20   15  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1


entry: D02091
name: --- - Tripelennamine hydrochloride (USP) - PBZ-SR (TN)
formula: C16H21N3. HCl
activity: Antihistaminic
remark: Therapeutic category: 4412
kcf:
ATOM        20
            1   C8x C    20.1082  -16.9077
            2   C8x C    20.1082  -18.3122
            3   C8x C    21.3245  -19.0145
            4   C8x C    22.5409  -18.3122
            5   C8y C    22.5409  -16.9077
            6   C8x C    21.3245  -16.2055
            7   N5x N    23.7572  -19.0145
            8   C8y C    24.9735  -18.3122
            9   N1c N    24.9735  -16.9077
            10  C1b C    23.7572  -16.2055
            11  C8x C    23.7572  -20.4190
            12  C8x C    24.9735  -21.1212
            13  C8x C    26.1899  -20.4190
            14  C8x C    26.1899  -19.0145
            15  C1b C    26.1749  -16.2140
            16  C1b C    27.3670  -16.9022
            17  N1c N    28.5616  -16.2124
            18  C1a C    29.7551  -16.9014
            19  C1a C    28.5616  -14.8012
            20  X   Cl   30.0300  -19.6700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1


entry: D02092
name: --- - Cisapride (JAN) - Cisapride monohydrate - Propulsid (TN)
formula: C23H29ClFN3O4. H2O
remark: Therapeutic category: 2399
kcf:
ATOM        33
            1   C5a C    20.0899  -18.1300
            2   N1b N    21.3499  -17.4300
            3   O5a O    20.0899  -19.5299
            4   C1y C    22.5399  -18.1300
            5   C1y C    22.5399  -19.5299
            6   C1x C    23.7299  -17.4300
            7   C1x C    23.7299  -20.2300
            8   O2a O    21.2799  -20.2300
            9   C1x C    24.9200  -18.1300
            10  N1y N    24.9200  -19.5299
            11  C1a C    21.2799  -21.6299
            12  C1b C    26.1099  -20.3000
            13  C1b C    27.3700  -19.5999
            14  C1b C    28.5599  -20.3000
            15  O2a O    29.7500  -19.5999
            16  C8y C    31.0099  -20.3000
            17  C8x C    31.0099  -21.6999
            18  C8x C    32.2000  -19.5999
            19  C8x C    32.2000  -22.4000
            20  C8x C    33.3900  -20.3700
            21  C8y C    33.3900  -21.7699
            22  X   F    34.6499  -22.4700
            23  C8y C    18.8834  -17.4200
            24  C8y C    18.8950  -16.0299
            25  C8x C    17.6883  -15.3199
            26  C8y C    16.4702  -16.0097
            27  C8y C    16.4586  -17.3998
            28  C8x C    17.6651  -18.1099
            29  N1a N    15.2577  -15.2961
            30  X   Cl   15.2208  -18.1003
            31  O2a O    20.1169  -15.3380
            32  C1a C    21.2998  -16.0342
            33  O0  O    17.8492  -21.2800
BOND        34
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    9  10 1
            23   20  21 1
            24    1  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   23  28 2
            31   26  29 1
            32   27  30 1
            33   24  31 1
            34   31  32 1


entry: D02093
name: --- - Isoetharine hydrochloride (USP) - BETA-2 (TN)
formula: C13H21NO3. HCl
activity: Bronchodilator
remark: Therapeutic category: 2252
kcf:
ATOM        18
            1   C8y C    21.9216  -17.4454
            2   C1c C    23.1343  -18.1484
            3   C8x C    21.9216  -16.0453
            4   C8x C    20.7147  -18.1484
            5   C1c C    24.3530  -17.4454
            6   O1a O    23.0702  -19.5428
            7   C8y C    20.7147  -15.3422
            8   C8x C    19.4961  -17.4454
            9   N1b N    25.5657  -18.1427
            10  C1b C    24.3530  -16.0393
            11  C8y C    19.4961  -16.0453
            12  O1a O    20.7204  -13.9360
            13  C1c C    26.7844  -17.4396
            14  O1a O    18.2892  -15.3422
            15  C1a C    27.9971  -18.1427
            16  C1a C    26.7785  -16.0393
            17  C1a C    25.5403  -15.3538
            18  X   Cl   30.8000  -15.8900
BOND        17
            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    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 2
            17   10  17 1


entry: D02094
name: --- - Thiamine hydrochloride (JP15/USP) - Thiamine HCL (TN)
formula: C12H17N4OS. Cl. HCl
activity: Vitamin [enzyme co-factor]
remark: Therapeutic category: 3121
comment: Component of Daivitamix (TN)
kcf:
ATOM        20
            1   N5y N    25.0136  -17.9135 #+
            2   C8y C    26.0003  -18.9119
            3   C1b C    23.7994  -17.2188
            4   C8x C    25.6559  -16.6701
            5   C8y C    27.2438  -18.2814
            6   C1a C    25.7785  -20.2897
            7   C8y C    22.5909  -17.9252
            8   S2x S    27.0335  -16.8977
            9   C1b C    28.4873  -18.9176
            10  C8y C    22.5909  -19.3263
            11  C8x C    21.3650  -17.2246
            12  C1b C    29.6608  -18.1646
            13  N5x N    21.3650  -20.0445
            14  N1a N    23.7994  -20.0328
            15  N5x N    20.1622  -17.9252
            16  O1a O    30.9043  -18.8010
            17  C8y C    20.1622  -19.3263
            18  C1a C    18.9538  -20.0269
            19  X   Cl   24.7566  -15.6333 #-
            20  X   Cl   29.7732  -21.3733
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1


entry: D02095
name: --- - Naltrexone hydrochloride (USP) - ReVia (TN)
formula: C20H23NO4. HCl
remark: Therapeutic category: 8219
kcf:
ATOM        26
            1   C1z C    22.7303  -17.6900
            2   C8y C    22.7303  -16.3859
            3   C1z C    23.8529  -18.3567
            4   C1y C    21.5956  -18.3391
            5   C1x C    23.8529  -16.6782
            6   C8y C    21.5899  -15.7309
            7   C8y C    23.8647  -15.7309
            8   C1y C    24.9936  -17.7017
            9   C1x C    23.8880  -19.6550
            10  O1a O    25.1805  -19.3275
            11  O2x O    20.4029  -17.0700
            12  C5x C    21.6540  -19.6433
            13  C1x C    26.0930  -16.6782
            14  C8y C    21.5899  -14.4210
            15  C1x C    24.9993  -16.3917
            16  C8x C    23.8647  -14.4210
            17  N1y N    26.1279  -18.3567
            18  C1x C    22.7126  -20.2982
            19  O5x O    20.4437  -20.2923
            20  C8x C    22.7360  -13.7600
            21  O1a O    20.4554  -13.7600
            22  C1b C    27.4438  -17.6724
            23  C1y C    28.5082  -18.3391
            24  C1x C    29.0990  -19.4326
            25  C1x C    29.7539  -18.3685
            26  X   Cl   29.4250  -14.8569
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25    6  11 1
            26    8  15 1
            27   12  18 1
            28   13  17 1
            29   16  20 2
            30   24  25 1


entry: D02096
name: --- - Fosphenytoin sodium (USP) - Cerebyx (TN)
formula: C16H13N2O6P. 2Na
activity: Anticonvulsant
remark: Therapeutic category: 1132
kcf:
ATOM        27
            1   Z   Na   26.5966  -15.8247 #+
            2   Z   Na   26.5214  -18.7566 #+
            3   O2b O    30.0505  -17.2907
            4   P1b P    28.6410  -17.2940
            5   O0  O    28.6410  -15.8975 #-
            6   O3b O    27.2445  -17.2940
            7   O0  O    28.6410  -18.6905 #-
            8   C1z C    33.9083  -14.6953
            9   C5x C    33.5359  -16.0803
            10  N1x N    32.7505  -13.9274
            11  N1y N    32.1454  -16.0919
            12  C5x C    31.6565  -14.7885
            13  O5x O    30.3064  -14.4161
            14  C8y C    35.1208  -15.3953
            15  C8y C    34.6083  -13.4829
            16  C8x C    35.9797  -13.4834
            17  C8x C    36.6802  -12.2713
            18  C8x C    35.9807  -11.0585
            19  C8x C    34.6093  -11.0580
            20  C8x C    33.9088  -12.2702
            21  C8x C    35.1208  -16.7953
            22  C8x C    36.3332  -17.4953
            23  C8x C    37.5457  -16.7953
            24  C8x C    37.5457  -15.3953
            25  C8x C    36.3332  -14.6953
            26  C1b C    31.4555  -17.3101
            27  O5x O    34.2460  -17.2869
BOND        27
            1     3   4 1
            2     4   5 1
            3     4   6 2
            4     4   7 1
            5     8   9 1
            6     8  10 1
            7     9  11 1
            8    10  12 1
            9    12  13 2
            10   11  12 1
            11    8  14 1
            12    8  15 1
            13   15  16 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   15  20 2
            19   14  21 1
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   14  25 2
            25   11  26 1
            26    9  27 2
            27    3  26 1


entry: D02097
name: --- - Tiagabine hydrochloride (USP) - Gabitril (TN)
formula: C20H25NO2S2. HCl
activity: Anticonvulsant
remark: Therapeutic category: 1139
kcf:
ATOM        26
            1   C2c C    21.3580  -18.5145
            2   C8y C    20.1458  -19.2141
            3   C8y C    21.3580  -17.1100
            4   C2b C    22.5703  -19.2141
            5   C8y C    20.0058  -20.6012
            6   S2x S    18.8693  -18.6487
            7   C8y C    22.4944  -16.2940
            8   S2x S    20.2274  -16.2940
            9   C1b C    23.7768  -18.5145
            10  C8x C    18.6362  -20.8984
            11  C1a C    21.0492  -21.5397
            12  C8x C    17.9367  -19.6861
            13  C8x C    22.0633  -14.9594
            14  C1a C    23.8235  -16.7253
            15  C8x C    20.6586  -14.9594
            16  C1b C    24.9891  -19.2141
            17  N1y N    26.2015  -18.5145
            18  C1x C    26.2015  -17.1100
            19  C1x C    27.4196  -19.2141
            20  C1y C    27.4196  -16.4164
            21  C1x C    28.6203  -18.5145
            22  C1x C    28.6203  -17.1100
            23  C6a C    28.6203  -15.6995
            24  O6a O    29.8385  -16.3989
            25  O6a O    28.6087  -14.3007
            26  X   Cl   31.9203  -19.9269
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: D02098
name: --- - Proparacaine hydrochloride (USP) - Alcaine (TN)
formula: C16H26N2O3. HCl
activity: Anesthetic [topical, ophthalmic]
remark: Therapeutic category: 1211
kcf:
ATOM        22
            1   C8y C    24.7791  -18.1883
            2   C8x C    23.5468  -18.8775
            3   C8x C    24.7850  -16.7810
            4   C7a C    25.9880  -18.8892
            5   C8y C    22.3495  -18.1707
            6   C8x C    23.5702  -16.0685
            7   O7a O    27.1969  -18.2000
            8   O7a O    25.9763  -20.2967
            9   C8y C    22.3555  -16.7751
            10  N1a N    21.1289  -18.8599
            11  C1b C    28.4118  -18.9008
            12  O2a O    21.1465  -16.0626
            13  C1b C    29.6265  -18.2058
            14  C1b C    19.9320  -16.7576
            15  N1c N    30.8412  -18.9066
            16  C1b C    18.7230  -16.0626
            17  C1b C    32.0502  -18.2117
            18  C1b C    30.8354  -20.3084
            19  C1a C    17.5199  -16.7576
            20  C1a C    33.2591  -18.9125
            21  C1a C    32.0385  -21.0209
            22  X   Cl   32.0601  -15.9134
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: D02099
name: --- - Propoxycaine hydrochloride (USP) - Blockaine hydrochloride (TN)
formula: C16H26N2O3. HCl
activity: Anesthetic [local]
remark: Therapeutic category: 1211
kcf:
ATOM        22
            1   C8y C    20.7584  -18.0951
            2   C8y C    20.7584  -16.6939
            3   C7a C    21.9671  -18.7841
            4   C8x C    19.5440  -18.7958
            5   C8x C    19.5440  -15.9872
            6   O2a O    21.9671  -15.9932
            7   O7a O    23.1818  -18.0893
            8   O7a O    21.9614  -20.1914
            9   C8x C    18.3353  -18.0951
            10  C8y C    18.3353  -16.6939
            11  C1b C    23.1818  -16.6996
            12  C1b C    24.3962  -18.7783
            13  N1a N    17.1149  -15.9932
            14  C1b C    24.3962  -15.9989
            15  C1b C    25.6108  -18.0836
            16  C1a C    25.6108  -16.7056
            17  N1c N    26.8195  -18.7724
            18  C1b C    28.0282  -18.0719
            19  C1b C    26.8195  -20.1680
            20  C1a C    29.2426  -18.7667
            21  C1a C    28.0282  -20.8745
            22  X   Cl   32.9700  -19.9967
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21    9  10 2


entry: D02100
name: --- - Ziprasidone mesylate (USAN) - Geodon (TN)
formula: C21H21ClN4OS. CH4SO3. 3H2O
activity: Antipsychotic [central D2 and 5HT2 receptor antagonist]
remark: Therapeutic category: 1179
kcf:
ATOM        36
            1   N1y N    18.3178  -16.3580
            2   C1x C    18.3178  -17.7582
            3   C1x C    19.5304  -18.4583
            4   N1y N    20.7430  -17.7582
            5   C1x C    20.7430  -16.3580
            6   C1x C    19.5304  -15.6580
            7   C1b C    21.9573  -18.4583
            8   C1b C    23.1700  -17.7582
            9   C8y C    24.3826  -18.4583
            10  C8y C    24.3826  -19.8584
            11  C8x C    25.5951  -20.5585
            12  C8y C    26.8077  -19.8584
            13  C8y C    26.8077  -18.4583
            14  C8x C    25.5951  -17.7582
            15  N1x N    28.1393  -20.2911
            16  C5x C    28.9624  -19.1584
            17  C1x C    28.1393  -18.0256
            18  C8y C    17.1053  -15.6580
            19  N5x N    17.1048  -14.2582
            20  S2x S    15.7734  -13.8261
            21  C8y C    14.9511  -14.9587
            22  C8y C    15.7741  -16.0908
            23  C8x C    13.5585  -15.1056
            24  C8x C    12.9894  -16.3850
            25  C8x C    13.8125  -17.5171
            26  C8x C    15.2050  -17.3703
            27  O5x O    30.3605  -19.1584
            28  X   Cl   23.1722  -20.5572
            29  S4a S    33.2033  -16.7300
            30  O3c O    33.2033  -15.3300
            31  O3c O    33.2033  -18.1300
            32  O1d O    34.6033  -16.7300
            33  C1a C    31.8033  -16.7300
            34  O0  O    34.1150  -20.0617
            35  O0  O    34.1150  -20.0617
            36  O0  O    34.1150  -20.0617
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20    1  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   22  26 1
            31   16  27 2
            32   10  28 1
            33   29  30 2
            34   29  31 2
            35   29  32 1
            36   29  33 1


entry: D02101
name: --- - Codeine phosphate (JP15/USP) - Codeine (TN)
formula: 2H3PO4. (C18H21NO3. CH4)2. H2O
activity: Antitussive; Analgesic [narcotic]
remark: Therapeutic category: 2242 8115
comment:
Component of Tussi-organidin NR (TN), Tylenol w/codeine (TN), Tussi-organidin NR (TN), Brocin codeine (TN)

kcf:
ATOM        57
            1   O0  O    34.2666  -16.4648
            2   C1z C    22.8222  -14.7204
            3   C8y C    22.8222  -13.3948
            4   C1y C    24.0082  -15.4181
            5   C1y C    21.7058  -15.3483
            6   C1x C    24.0082  -14.0925
            7   C8y C    21.7058  -12.7668
            8   C8y C    24.0082  -12.7668
            9   C1y C    25.1245  -14.7204
            10  C2x C    24.0082  -16.6739
            11  O2x O    20.3802  -14.0227
            12  C1y C    21.7058  -16.6739
            13  C1x C    26.2408  -14.0925
            14  C8y C    21.7058  -11.4412
            15  C1x C    25.1245  -13.4645
            16  C8x C    24.0082  -11.4412
            17  N1y N    26.2408  -15.4181
            18  C2x C    22.8222  -17.3716
            19  O1a O    20.5895  -17.3716
            20  C8x C    22.8919  -10.8133
            21  O2a O    20.5895  -10.8133
            22  C1a C    19.4035  -11.4412
            23  C1a C    27.6408  -15.4181
            24  P1b P    33.2885  -12.5589
            25  O3b O    33.2885  -11.1635
            26  O1c O    33.2885  -13.9543
            27  O1c O    34.6838  -12.5589
            28  O1c O    31.8931  -12.5589
            29  C0  C    27.5665  -15.0692
            30  C1z C    22.8222  -14.7204
            31  C8y C    22.8222  -13.3948
            32  C8y C    21.7058  -12.7668
            33  C8y C    21.7058  -11.4412
            34  C8x C    22.8919  -10.8133
            35  C8x C    24.0082  -11.4412
            36  C8y C    24.0082  -12.7668
            37  C1x C    25.1245  -13.4645
            38  C1y C    25.1245  -14.7204
            39  C1y C    24.0082  -15.4181
            40  C2x C    24.0082  -16.6739
            41  C2x C    22.8222  -17.3716
            42  C1y C    21.7058  -16.6739
            43  C1y C    21.7058  -15.3483
            44  O2x O    20.3802  -14.0227
            45  O1a O    20.5895  -17.3716
            46  N1y N    26.2408  -15.4181
            47  C1x C    26.2408  -14.0925
            48  C1x C    24.0082  -14.0925
            49  C1a C    27.6408  -15.4181
            50  O2a O    20.5895  -10.8133
            51  C1a C    19.4035  -11.4412
            52  C0  C    27.5665  -15.0692
            53  P1b P    33.2885  -12.5589
            54  O3b O    33.2885  -11.1635
            55  O1c O    33.2885  -13.9543
            56  O1c O    34.6838  -12.5589
            57  O1c O    31.8931  -12.5589
BOND        60
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 2
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20   21  22 1
            21    7  11 1
            22    9  15 1
            23   12  18 1
            24   13  17 1
            25   16  20 1
            26   17  23 1
            27   30  31 1
            28   30  39 1
            29   30  43 1
            30   30  48 1 #Up
            31   31  32 2
            32   31  36 1
            33   39  38 1
            34   39  40 1
            35   43  44 1 #Down
            36   43  42 1
            37   48  47 1
            38   32  33 1
            39   36  37 1
            40   36  35 2
            41   38  46 1 #Up
            42   40  41 2
            43   42  45 1 #Down
            44   33  34 2
            45   33  50 1
            46   50  51 1
            47   32  44 1
            48   38  37 1
            49   42  41 1
            50   47  46 1
            51   35  34 1
            52   46  49 1
            53   24  25 2
            54   24  26 1
            55   24  27 1
            56   24  28 1
            57   53  54 2
            58   53  55 1
            59   53  56 1
            60   53  57 1


entry: D02102
name: --- - Methadone hydrochloride (USP) - Dolophine (TN)
formula: C21H27NO. HCl
activity: Analgesic [narcotic]
remark: Therapeutic category: 1149
kcf:
ATOM        24
            1   C1d C    19.4075  -17.7219
            2   C8y C    20.6608  -19.0275
            3   C8y C    18.2242  -18.9518
            4   C1b C    20.5966  -17.0398
            5   C5a C    18.2299  -17.0398
            6   C8x C    20.6608  -20.3916
            7   C8x C    21.8383  -18.3398
            8   C8x C    18.2242  -20.3216
            9   C8x C    17.0465  -18.2698
            10  C1c C    20.5966  -15.6699
            11  C1b C    17.0408  -17.7219
            12  O5a O    18.2299  -15.6699
            13  C8x C    21.8500  -21.0735
            14  C8x C    23.0276  -19.0216
            15  C8x C    17.0465  -21.0095
            16  C8x C    15.8575  -18.9518
            17  N1c N    21.7742  -14.9878
            18  C1a C    19.4075  -14.9878
            19  C1a C    15.8516  -17.0398
            20  C8x C    23.0333  -20.3799
            21  C8x C    15.8575  -20.3216
            22  C1a C    21.7742  -13.6238
            23  C1a C    22.9576  -15.6699
            24  X   Cl   26.5766  -14.4200
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   14  20 2
            24   16  21 2


entry: D02103
formula: C15H11N2O2. Na
activity: Anticonvulsant
remark: Therapeutic category: 1132
name:
--- 
- Phenytoin sodium for injection (JP15)
- Phenytoin sodium (USP)
- Dilantin (TN)
- Aleviatin (TN)

kcf:
ATOM        20
            1   C1z C    25.4298  -19.7354
            2   C8y C    26.6888  -20.3882
            3   C8y C    26.0360  -18.4764
            4   N1x N    24.2641  -18.9426
            5   C5x C    25.0568  -21.0876
            6   C8x C    26.6888  -21.7870
            7   C8x C    27.8545  -19.5955
            8   C8x C    27.4815  -18.4764
            9   C8x C    25.2900  -17.3106
            10  C2y C    23.1451  -19.8286
            11  N2x N    23.6579  -21.0876
            12  O5x O    25.8961  -22.1601
            13  C8x C    27.9478  -22.3932
            14  C8x C    29.0669  -20.2483
            15  C8x C    28.1343  -17.2174
            16  C8x C    25.9427  -16.0517
            17  O0  O    21.7928  -19.4556 #-
            18  C8x C    29.0668  -21.6471
            19  C8x C    27.3882  -16.0517
            20  Z   Na   19.3577  -19.3626 #+
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: D02104
name: --- - Nalmefene hydrochloride - Revex (TN)
formula: C21H25NO3. HCl
kcf:
ATOM        26
            1   C1z C     8.6181  -11.8893
            2   C8y C     8.6122  -10.5264
            3   C1z C     9.7938  -12.5561
            4   C1y C     7.4542  -12.5678
            5   C1x C     9.7878  -11.1991
            6   C8y C     7.4308   -9.8479
            7   C8y C     9.7878   -9.8479
            8   C1y C    10.9635  -11.8776
            9   C1x C     9.7996  -13.9014
            10  O1a O    10.7472  -13.5095
            11  O2x O     6.7464  -11.0236
            12  C2y C     7.4600  -13.9188
            13  C1x C    12.1276  -11.1932
            14  C8y C     7.4308   -8.4852
            15  C1x C    10.9577  -10.5206
            16  C8x C     9.7878   -8.4852
            17  N1y N    12.1334  -12.5502
            18  C1x C     8.6356  -14.5858
            19  C2a C     6.2726  -14.5858
            20  C8x C     8.6122   -7.8067
            21  O1a O     6.2551   -7.8067
            22  C1b C    13.3090  -11.8717
            23  C1y C    14.4789  -12.5502
            24  C1x C    15.6545  -13.2288
            25  C1x C    15.6486  -11.8659
            26  X   Cl   16.0533   -8.8667
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25    6  11 1
            26    8  15 1
            27   12  18 1
            28   17  13 1 #Up
            29   16  20 2
            30   24  25 1


entry: D02105
name: --- - Tetracosactide acetate (JAN) - Cortrosyn (TN)
formula: C136H210N40O31S. (C2H4O2)x
activity: Hormone
remark: Therapeutic category: 2411
kcf:
ATOM        212
            1   C8x C    47.8875   -2.7917
            2   C8y C    47.8875   -3.6167
            3   C8x C    48.6037   -4.0292
            4   C8x C    49.3157   -3.6167
            5   C8y C    49.3157   -2.7917
            6   C8x C    48.6037   -2.3792
            7   O1a O    50.0305   -2.3797
            8   C1b C    47.1732   -4.0295
            9   C1x C    37.5841   -4.6009
            10  N1y N    37.7960   -5.3928
            11  C1y C    38.6146   -5.4359
            12  C1x C    38.9085   -4.6707
            13  C1x C    38.2717   -4.1547
            14  C1x C    22.5089   -4.6040
            15  N1y N    22.7208   -5.3958
            16  C1y C    23.5394   -5.4390
            17  C1x C    23.8333   -4.6738
            18  C1x C    23.1965   -4.1578
            19  C8y C     0.6333   -5.8417
            20  C1b C     1.3458   -5.4292
            21  C1c C     2.0583   -5.8375
            22  C5a C     2.7708   -5.4250
            23  N1b N     3.4833   -5.8333
            24  C1c C     4.1958   -5.4208
            25  C5a C     4.9083   -5.8292
            26  N1b N     5.6208   -5.4167
            27  C1c C     6.3333   -5.8250
            28  C5a C     7.0458   -5.4125
            29  N1b N     7.7583   -5.8208
            30  C1c C     8.4708   -5.4083
            31  C5a C     9.1833   -5.8167
            32  N1b N     9.8958   -5.4042
            33  C1c C    10.6083   -5.8125
            34  C5a C    11.3208   -5.4000
            35  N1b N    12.0333   -5.8083
            36  C8x C    -0.0802   -5.4309
            37  C8x C    -0.7927   -5.8434
            38  C8y C    -0.7917   -6.6667
            39  C8x C    -0.0782   -7.0775
            40  C8x C     0.6343   -6.6650
            41  O1a O    -1.5056   -7.0800
            42  N1b N     2.0601   -6.6625
            43  C5a C     2.7755   -7.0734
            44  C1c C     2.7773   -7.8984
            45  O5a O     3.4891   -6.6594
            46  N1a N     2.0638   -8.3125
            47  C1b C     3.4927   -8.3094
            48  O1a O     3.4945   -9.1344
            49  O5a O     2.7690   -4.6000
            50  C1b C     4.1940   -4.5958
            51  O1a O     4.9076   -4.1818
            52  O5a O     4.9101   -6.6542
            53  C1b C     6.3351   -6.6500
            54  C1b C     7.0505   -7.0609
            55  S2a S     7.0523   -7.8859
            56  C1a C     7.7677   -8.2969
            57  O5a O     7.0440   -4.5875
            58  C1b C     8.4690   -4.5833
            59  C1b C     9.1826   -4.1693
            60  C6a C     9.1808   -3.3443
            61  O6a O     9.8943   -2.9302
            62  O6a O     8.4654   -2.9333
            63  O5a O     9.1851   -6.6417
            64  C1b C    10.6101   -6.6375
            65  C8y C    11.3255   -7.0484
            66  C8x C    11.4152   -7.8711
            67  N5x N    12.2226   -8.0408
            68  C8x C    12.6335   -7.3254
            69  N4x N    12.0801   -6.7135
            70  O5a O    11.3190   -4.5750
            71  C1c C    12.7458   -5.3958
            72  C5a C    13.4583   -5.8083
            73  N1b N    14.1708   -5.3958
            74  C1c C    14.8833   -5.8083
            75  C5a C    15.5958   -5.3958
            76  N1b N    16.3083   -5.8083
            77  C1c C    17.0208   -5.3958
            78  C5a C    17.7333   -5.8083
            79  N1b N    18.4458   -5.3958
            80  C1b C    19.1583   -5.8083
            81  C5a C    19.8708   -5.3958
            82  N1b N    20.5833   -5.8083
            83  C1c C    21.2958   -5.3958
            84  C5a C    22.0083   -5.8083
            85  C1b C    12.7458   -4.5708
            86  C8y C    13.4603   -4.1583
            87  O5a O    13.4583   -6.6333
            88  C8x C    14.1697   -4.5704
            89  C8x C    14.8842   -4.1579
            90  C8x C    14.8842   -3.3329
            91  C8x C    14.1697   -2.9204
            92  C8x C    13.4553   -3.3329
            93  C1b C    14.8833   -6.6333
            94  C1b C    15.5978   -7.0458
            95  C1b C    15.5978   -7.8708
            96  N1b N    16.3123   -8.2833
            97  C2c C    16.3123   -9.1083
            98  N1a N    17.0267   -9.5208
            99  N2a N    15.5978   -9.5208
            100 O5a O    15.5958   -4.5708
            101 C1b C    17.0208   -4.5708
            102 C8y C    17.7353   -4.1583
            103 O5a O    17.7333   -6.6333
            104 O5a O    19.8708   -4.5708
            105 C1b C    21.2958   -4.5708
            106 C1b C    22.0103   -4.1583
            107 C1b C    22.0103   -3.3333
            108 C1b C    22.7248   -2.9208
            109 N1a N    22.7248   -2.0958
            110 O5a O    22.0083   -6.6333
            111 C5a C    24.2500   -5.8458
            112 N1b N    24.9625   -5.4333
            113 C1c C    25.6750   -5.8417
            114 C5a C    26.3875   -5.4292
            115 N1b N    27.1000   -5.8375
            116 C1b C    27.8125   -5.4250
            117 C5a C    28.5250   -5.8333
            118 N1b N    29.2375   -5.4208
            119 C1c C    29.9500   -5.8292
            120 C5a C    30.6625   -5.4167
            121 N1b N    31.3750   -5.8250
            122 C1c C    32.0875   -5.4125
            123 C5a C    32.8000   -5.8208
            124 N1b N    33.5125   -5.4083
            125 C1c C    34.2250   -5.8167
            126 O5a O    24.2520   -6.6708
            127 C1c C    25.6768   -6.6667
            128 C1a C    24.9632   -7.0807
            129 C1a C    26.3922   -7.0776
            130 O5a O    26.3857   -4.6042
            131 O5a O    28.5268   -6.6583
            132 C1b C    29.9518   -6.6542
            133 C1b C    30.6672   -7.0651
            134 C1b C    30.6690   -7.8901
            135 C1b C    31.3844   -8.3010
            136 N1a N    31.3862   -9.1260
            137 O5a O    30.6607   -4.5917
            138 C1b C    32.0857   -4.5875
            139 C1b C    32.7993   -4.1734
            140 C1b C    32.7974   -3.3484
            141 C1b C    33.5110   -2.9344
            142 N1a N    33.5092   -2.1094
            143 O5a O    32.8018   -6.6458
            144 C1b C    34.2276   -6.6417
            145 C1b C    34.9434   -7.0519
            146 C1b C    34.9461   -7.8769
            147 N1b N    35.6618   -8.2871
            148 C2c C    35.6645   -9.1121
            149 N1a N    36.3803   -9.5223
            150 N2a N    34.9513   -9.5269
            151 C5a C    34.9382   -5.4019
            152 N1b N    35.6539   -5.8121
            153 O5a O    34.9355   -4.5769
            154 C1c C    36.3671   -5.3973
            155 C5a C    37.0829   -5.8075
            156 C1b C    36.3644   -4.5723
            157 C1b C    37.0776   -4.1575
            158 C1b C    37.0750   -3.3326
            159 N1b N    37.7881   -2.9178
            160 C2c C    37.7855   -2.0928
            161 N1a N    38.4986   -1.6780
            162 N2a N    37.0697   -1.6826
            163 O5a O    37.0855   -6.6325
            164 C5a C    39.3250   -5.8417
            165 N1b N    40.0375   -5.4292
            166 C1c C    40.7500   -5.8375
            167 C5a C    41.4625   -5.4250
            168 N1b N    42.1750   -5.8333
            169 C1c C    42.8875   -5.4208
            170 C5a C    43.6000   -5.8292
            171 N1b N    44.3125   -5.4167
            172 C1c C    45.0250   -5.8250
            173 C5a C    45.7375   -5.4125
            174 N1b N    46.4500   -5.8208
            175 C1c C    47.1625   -5.4083
            176 O5a O    39.3274   -6.6667
            177 C1c C    40.7518   -6.6625
            178 C1a C    40.0382   -7.0766
            179 C1a C    41.4672   -7.0734
            180 O5a O    41.4607   -4.6000
            181 C1b C    42.8857   -4.5958
            182 C1b C    43.5993   -4.1818
            183 C1b C    43.5974   -3.3568
            184 C1b C    44.3110   -2.9427
            185 N1a N    44.3092   -2.1177
            186 O5a O    43.6018   -6.6542
            187 C1c C    45.0268   -6.6500
            188 C1a C    44.3132   -7.0641
            189 C1a C    45.7422   -7.0609
            190 O5a O    45.7357   -4.5875
            191 C5a C    47.8750   -5.8167
            192 N1y N    48.5875   -5.4042
            193 O5a O    47.8768   -6.6417
            194 C1y C    49.3445   -5.7386
            195 C1x C    49.8947   -5.1261
            196 C1x C    49.4822   -4.4136
            197 C1x C    48.6771   -4.5857
            198 C6a C    49.5177   -6.5452
            199 O6a O    48.9057   -7.0985
            200 O6a O    50.3029   -6.7985
            201 C8x C    18.4937   -4.4922
            202 N4x N    19.0458   -3.8791
            203 C8y C    17.8263   -3.3361
            204 C8y C    18.6318   -3.1695
            205 C8x C    18.8903   -2.3886
            206 C8x C    18.3432   -1.7743
            207 C8x C    17.5377   -1.9409
            208 C8x C    17.2792   -2.7219
            209 C1a C    54.0417   -5.6792
            210 C6a C    54.7561   -5.2667
            211 O6a O    54.7561   -4.4417
            212 O6a O    55.4706   -5.6792
BOND        219
            1    81 104 2
            2    11  12 1
            3    83 105 1 #Up
            4    25  52 2
            5   105 106 1
            6    25  26 1
            7   106 107 1
            8    27  53 1 #Down
            9   107 108 1
            10   12  13 1
            11  108 109 1
            12   53  54 1
            13   84 110 2
            14   26  27 1
            15   16 111 1 #Up
            16   54  55 1
            17  111 112 1
            18   13   9 1
            19  112 113 1
            20   55  56 1
            21  113 114 1
            22   27  28 1
            23  114 115 1
            24   28  57 2
            25  115 116 1
            26    6   1 1
            27  116 117 1
            28   30  58 1 #Up
            29  117 118 1
            30   28  29 1
            31  118 119 1
            32   58  59 1
            33  119 120 1
            34  120 121 1
            35   59  60 1
            36  121 122 1
            37   29  30 1
            38  122 123 1
            39   60  61 1
            40  123 124 1
            41    5   7 1
            42  124 125 1
            43   60  62 2
            44  111 126 2
            45   30  31 1
            46  113 127 1 #Down
            47   31  63 2
            48  127 128 1
            49  127 129 1
            50   33  64 1 #Down
            51  114 130 2
            52   31  32 1
            53  117 131 2
            54   64  65 1
            55  119 132 1 #Down
            56    2   8 1
            57  132 133 1
            58   32  33 1
            59  133 134 1
            60   14  15 1
            61  134 135 1
            62   33  34 1
            63  135 136 1
            64   65  66 2
            65  120 137 2
            66   66  67 1
            67  122 138 1 #Up
            68   67  68 2
            69  138 139 1
            70   68  69 1
            71  139 140 1
            72   69  65 1
            73  140 141 1
            74   15  16 1
            75  141 142 1
            76   34  70 2
            77  123 143 2
            78   34  35 1
            79  125 144 1 #Down
            80   35  71 1
            81  144 145 1
            82   16  17 1
            83  145 146 1
            84   71  72 1
            85  146 147 1
            86   17  18 1
            87  147 148 1
            88   72  73 1
            89  148 149 1
            90   18  14 1
            91  148 150 2
            92   73  74 1
            93  125 151 1
            94    1   2 2
            95  151 152 1
            96   74  75 1
            97  151 153 2
            98    2   3 1
            99  152 154 1
            100  75  76 1
            101 154 155 1
            102  19  36 2
            103 154 156 1 #Up
            104  76  77 1
            105 156 157 1
            106  36  37 1
            107 157 158 1
            108  77  78 1
            109 158 159 1
            110  37  38 2
            111 159 160 1
            112  78  79 1
            113 160 161 1
            114  38  39 1
            115 160 162 2
            116  79  80 1
            117 155 163 2
            118 155  10 1
            119  39  40 2
            120  11 164 1 #Up
            121  80  81 1
            122 164 165 1
            123  40  19 1
            124 165 166 1
            125  81  82 1
            126 166 167 1
            127  19  20 1
            128 167 168 1
            129  82  83 1
            130 168 169 1
            131  38  41 1
            132 169 170 1
            133  83  84 1
            134 170 171 1
            135  84  15 1
            136 171 172 1
            137   3   4 2
            138 172 173 1
            139  71  85 1 #Up
            140 173 174 1
            141  21  42 1 #Up
            142 174 175 1
            143  85  86 1
            144 164 176 2
            145  20  21 1
            146 166 177 1 #Down
            147  72  87 2
            148 177 178 1
            149  42  43 1
            150 177 179 1
            151   4   5 1
            152 167 180 2
            153  44  43 1 #Down
            154 169 181 1 #Up
            155  21  22 1
            156 181 182 1
            157  43  45 2
            158 182 183 1
            159  86  88 2
            160 183 184 1
            161  88  89 1
            162 184 185 1
            163  89  90 2
            164 170 186 2
            165  90  91 1
            166 172 187 1 #Down
            167  91  92 2
            168 187 188 1
            169  92  86 1
            170 187 189 1
            171   5   6 2
            172 173 190 2
            173  74  93 1 #Down
            174 175 191 1
            175  44  46 1
            176 191 192 1
            177  93  94 1
            178 191 193 2
            179  22  23 1
            180  94  95 1
            181  44  47 1
            182  95  96 1
            183 192 194 1
            184 194 195 1
            185 195 196 1
            186 196 197 1
            187 197 192 1
            188   9  10 1
            189 194 198 1 #Up
            190  96  97 1
            191 198 199 2
            192  47  48 1
            193 198 200 1
            194 175   8 1 #Up
            195  97  98 1
            196  23  24 1
            197 102 201 2
            198 201 202 1
            199 202 204 1
            200 203 102 1
            201  97  99 2
            202  22  49 2
            203  75 100 2
            204  10  11 1
            205  77 101 1 #Up
            206  24  50 1 #Up
            207 203 204 2
            208 204 205 1
            209 205 206 2
            210 206 207 1
            211 207 208 2
            212 208 203 1
            213 101 102 1
            214  24  25 1
            215 209 210 1
            216  78 103 2
            217 210 211 2
            218  50  51 1
            219 210 212 1


entry: D02106
name: --- - Arsenic trioxide (JP15/USAN) - Trisenox (TN)
formula: 3O. 2As
activity: Treatment of acute promyelocytic leukemia
remark: Therapeutic category: 4291
comment: Component of Neoarsen black (TN)
kcf:
ATOM        5
            1   Z   As   24.0100  -17.1267 #3+
            2   O0  O    29.1900  -17.0800 #2-
            3   Z   As   24.0100  -17.1267 #3+
            4   O0  O    29.1900  -17.0800 #2-
            5   O0  O    29.1900  -17.0800 #2-
BOND        0


entry: D02107
name: --- - Indium (111In) chloride injection (JP15) - Indium In 111 chloride (USP) - Indiclor (TN)
formula: InCl3
activity: Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        4
            1   Z   In   24.0332  -17.5932
            2   X   Cl   25.2457  -18.2932
            3   X   Cl   22.8208  -18.2932
            4   X   Cl   24.0332  -16.1933
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: D02108
name: --- - Indium In 111 pentetreotide (USP) - OctreoScan (TN)
formula: C63H83N13O19S2. H. In
activity: Diagnostic aid; Radioactive agent
remark: Therapeutic category: 4300
kcf:
ATOM        98
            1   O6a O    15.4284   -6.9529
            2   C6a C    15.4212   -8.2780
            3   O6a O    19.5942   -9.6737
            4   C6a C    19.5871  -10.9918
            5   O6a O    12.5242   -9.6808
            6   C6a C    12.5171  -10.9989
            7   O0  O    15.3861  -15.4114 #-
            8   C6a C    14.0679  -15.4114
            9   C1b C    13.1303  -14.4739
            10  N1c N    13.8001  -13.3250
            11  C1b C    13.1445  -12.1760
            12  C1b C    13.8141  -11.0270
            13  C1b C    11.7135  -12.2677
            14  O0  O    14.5754  -12.2535 #-
            15  O5a O    16.7183  -15.4043
            16  C5a C    18.0363  -15.4043
            17  C1b C    18.9738  -14.4669
            18  N1c N    18.3043  -13.3179
            19  C1b C    18.9598  -12.1689
            20  C1b C    18.2900  -11.0201
            21  N1c N    16.0556  -11.7248
            22  C1b C    20.3906  -12.2606
            23  O0  O    17.4230  -12.2466 #-
            24  O6a O    13.5597  -16.6364
            25  C1b C    16.1050   -9.6808
            26  O0  O    14.6740   -9.4764 #-
            27  C8y C    28.7492  -25.2819
            28  C8x C    28.0795  -26.4238
            29  C8x C    28.7357  -27.5734
            30  C8x C    30.0615  -27.5743
            31  C8x C    30.7241  -26.4324
            32  C8y C    30.0750  -25.2896
            33  N4x N    30.4854  -24.0202
            34  C8x C    29.4166  -23.2462
            35  C8y C    28.3410  -24.0202
            36  N1b N    21.4749  -17.3873
            37  C1y C    22.6239  -18.0498
            38  C5x C    22.6239  -19.3822
            39  O5x O    21.4715  -20.0448
            40  C5x C    30.6603  -20.0462
            41  C1y C    30.6586  -21.3642
            42  O5x O    29.5088  -19.3822
            43  N1x N    29.5054  -22.0395
            44  C5x C    28.3540  -21.3684
            45  C1y C    27.2009  -22.0367
            46  O5x O    28.3557  -20.0433
            47  N1x N    26.0565  -21.3656
            48  C5x C    24.9034  -22.0338
            49  C1y C    23.7519  -21.3627
            50  C1b C    22.5988  -22.0309
            51  N1x N    23.7536  -20.0376
            52  O5x O    24.9017  -23.3589
            53  C8y C    22.5971  -23.3560
            54  C5a C    20.3306  -18.0515
            55  C1c C    19.1845  -17.3905
            56  O5a O    20.3324  -19.3697
            57  N1b N    19.1826  -16.0653
            58  C1b C    18.0400  -18.0547
            59  C8x C    21.4554  -24.0127
            60  C8x C    21.4537  -25.3309
            61  C8x C    22.5982  -25.9949
            62  C8x C    23.7441  -25.3338
            63  C8x C    23.7458  -24.0156
            64  C1b C    27.1974  -23.3618
            65  C1b C    31.8051  -22.0246
            66  N1x N    31.8056  -19.3834
            67  C1b C    32.9492  -21.3598
            68  C1b C    34.0957  -22.0202
            69  C1b C    35.2396  -21.3625
            70  N1a N    36.3861  -22.0158
            71  C1y C    31.7943  -18.0638
            72  C5x C    30.6436  -17.4112
            73  C1c C    32.9340  -17.3917
            74  C1a C    34.0847  -18.0446
            75  O1a O    32.9226  -16.0664
            76  N1x N    29.5039  -18.0764
            77  O5x O    30.6324  -16.0859
            78  C1y C    28.3532  -17.4235
            79  C1x C    27.2135  -18.0958
            80  S3x S    26.0628  -17.4428
            81  C1x C    23.7686  -17.3865
            82  S3x S    24.9144  -18.0481
            83  C5a C    28.3420  -16.1054
            84  O5a O    29.4815  -15.4332
            85  N1b N    27.1911  -15.4525
            86  C1c C    27.1800  -14.1274
            87  C1c C    26.0291  -13.4815
            88  C1b C    28.3195  -13.4621
            89  O1a O    29.4704  -14.1151
            90  O1a O    26.0179  -12.1564
            91  C1a C    24.8896  -14.1467
            92  C8y C    18.0419  -19.3729
            93  C8x C    16.8984  -20.0279
            94  C8x C    16.9003  -21.3530
            95  C8x C    18.0464  -22.0070
            96  C8x C    19.1907  -21.3498
            97  C8x C    19.1889  -20.0247
            98  Z   In   15.2084  -13.3836 #3+
BOND        101
            1    18  22 1
            2    22   4 1
            3    11  12 1
            4     4  23 1
            5    12  21 1
            6     8  24 2
            7    21  25 1
            8    25   2 1
            9    10  13 1
            10    2  26 1
            11   13   6 1
            12    6  14 1
            13    7   8 1
            14    3   4 2
            15   15  16 2
            16    8   9 1
            17   16  17 1
            18   17  18 1
            19    9  10 1
            20   18  19 1
            21    1   2 2
            22   19  20 1
            23   10  11 1
            24   35  27 1
            25   73  74 1
            26   27  28 1
            27   73  75 1
            28   28  29 2
            29   72  76 1
            30   36  54 1
            31   72  77 2
            32   29  30 1
            33   76  78 1
            34   54  55 1
            35   78  79 1
            36   30  31 2
            37   79  80 1
            38   54  56 2
            39   37  81 1
            40   31  32 1
            41   81  82 1
            42   80  82 1
            43   55  57 1
            44   78  83 1
            45   55  58 1
            46   83  84 2
            47   37  38 1
            48   83  85 1
            49   53  59 2
            50   85  86 1
            51   59  60 1
            52   86  87 1
            53   60  61 2
            54   86  88 1
            55   61  62 1
            56   88  89 1
            57   62  63 2
            58   87  90 1
            59   63  53 1
            60   87  91 1
            61   40  41 1
            62   45  64 1
            63   64  35 1
            64   38  39 2
            65   41  65 1
            66   40  42 2
            67   38  51 1
            68   41  43 1
            69   43  44 1
            70   44  45 1
            71   44  46 2
            72   45  47 1
            73   36  37 1
            74   47  48 1
            75   48  49 1
            76   49  50 1
            77   40  66 1
            78   58  92 1
            79   49  51 1
            80   65  67 1
            81   48  52 2
            82   67  68 1
            83   50  53 1
            84   92  93 2
            85   93  94 1
            86   94  95 2
            87   95  96 1
            88   96  97 2
            89   97  92 1
            90   68  69 1
            91   32  27 2
            92   69  70 1
            93   32  33 1
            94   66  71 1
            95   33  34 1
            96   71  72 1
            97   34  35 2
            98   71  73 1
            99   57  16 1
            100  20  21 1
            101   5   6 2


entry: D02109
name: --- - dl-Methylephedrine hydrochloride (JP15) - Methy-F (TN)
formula: C11H18NO. Cl
remark: Therapeutic category: 2221
comment: Component of Anysumer F (TN), Asdrin (TN), Huscode (TN), Neoarsen black (TN), Sekiel (TN)
kcf:
ATOM        14
            1   C8x C    21.2586  -19.0634
            2   C8x C    21.2586  -20.4630
            3   C8x C    22.4715  -21.1627
            4   C8x C    23.6844  -20.4630
            5   C8y C    23.6844  -19.0634
            6   C8x C    22.4715  -18.3637
            7   C1c C    24.8973  -18.3637
            8   C1c C    26.1103  -19.0634
            9   N1c N    27.3232  -18.3637 #+
            10  C1a C    28.5361  -19.0634
            11  C1a C    26.1103  -20.4630
            12  O1a O    24.8973  -16.9642
            13  C1a C    27.3232  -16.9642
            14  X   Cl   30.1234  -17.4301 #-
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Down
            12    7  12 1 #Down
            13    9  13 1


entry: D02110
name: --- - Indomethacin sodium (USP) - Indometacin sodium (JAN) - Indocin I.V. (TN)
formula: C19H15ClNO4. 3H2O. Na
activity: Anti-inflammatory
remark: Therapeutic category: 2190
kcf:
ATOM        29
            1   C8y C    22.8057  -13.4294
            2   C8y C    22.7987  -14.9069
            3   C1a C    24.0858  -15.6588
            4   C6a C    25.3802  -13.4486
            5   C1b C    24.0929  -12.6968
            6   C8y C    20.4572  -14.7926
            7   C8y C    20.4572  -13.4343
            8   N4y N    21.6406  -15.4822
            9   C8x C    19.2675  -15.4635
            10  C8x C    19.2675  -12.7457
            11  C5a C    21.6406  -16.8348
            12  C8x C    18.1028  -14.7926
            13  C8y C    18.1028  -13.4343
            14  C8y C    21.6221  -17.7748
            15  O5a O    20.3859  -16.8103
            16  O2a O    16.9390  -12.7704
            17  C8x C    20.4455  -18.4704
            18  C8x C    22.7987  -18.4645
            19  C1a C    15.7672  -13.4530
            20  C8x C    20.4455  -19.8288
            21  C8x C    22.8045  -19.8041
            22  C8y C    21.6221  -20.4937
            23  X   Cl   21.6406  -21.8335
            24  O0  O    26.6673  -12.7091 #-
            25  O6a O    25.3802  -14.9262
            26  Z   Na   28.6519  -12.8104 #+
            27  O0  O    31.0991  -16.9893
            28  O0  O    31.0991  -16.9893
            29  O0  O    31.0991  -16.9893
BOND        27
            1     6   7 2
            2     6   8 1
            3     6   9 1
            4     7   1 1
            5     7  10 1
            6     8   2 1
            7     8  11 1
            8     9  12 2
            9    10  13 2
            10   11  14 1
            11   11  15 2
            12   13  16 1
            13   14  17 2
            14   14  18 1
            15   16  19 1
            16   17  20 1
            17   18  21 2
            18   20  22 2
            19   22  23 1
            20   12  13 1
            21   21  22 1
            22    4   5 1
            23    4  24 1
            24    5   1 1
            25    4  25 2
            26    1   2 2
            27    2   3 1


entry: D02111
name: --- - Pentazocine lactate (USP) - Talwin (TN)
formula: C19H27NO. C3H6O3
activity: Analgesic
remark: Therapeutic category: 1149
kcf:
ATOM        27
            1   O1a O    29.4626  -19.3167
            2   C1c C    30.6773  -20.0180
            3   C6a C    31.8920  -19.3167
            4   O6a O    33.1067  -20.0180
            5   C1a C    30.6773  -21.4206
            6   O6a O    31.8920  -17.9141
            7   C1z C    18.3585  -20.1945
            8   C8y C    18.3175  -18.8553
            9   C1y C    19.4752  -20.8669
            10  C1x C    19.2708  -19.2415
            11  C1a C    17.1946  -20.8610
            12  C8y C    19.4870  -18.1887
            13  C8x C    17.1644  -18.1770
            14  C1y C    20.6391  -20.2062
            15  C1a C    19.4752  -22.2059
            16  C1x C    21.7793  -19.2355
            17  C1x C    20.6448  -18.8670
            18  C8x C    19.4287  -16.8556
            19  C8y C    17.1761  -16.8380
            20  N1y N    21.7970  -20.8843
            21  C8x C    18.3469  -16.1771
            22  O1a O    16.0182  -16.1707
            23  C1b C    22.9426  -20.2193
            24  C2b C    24.0945  -20.8835
            25  C2c C    25.2463  -20.2193
            26  C1a C    26.4021  -20.8819
            27  C1a C    25.2515  -18.8838
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6    13  19 2
            7    14  20 1 #Up
            8    18  21 2
            9    14  17 1
            10   16  20 1
            11   19  21 1
            12   19  22 1
            13    7   8 1
            14    7   9 1
            15    7  10 1 #Up
            16    7  11 1
            17    8  12 2
            18    8  13 1
            19    9  14 1
            20   20  23 1
            21    9  15 1 #Down
            22   23  24 1
            23   10  16 1
            24   24  25 2
            25   12  17 1
            26   25  26 1
            27   12  18 1
            28   25  27 1


entry: D02112
activity: Anticoagulant; Antithrombotic
remark: Therapeutic category: 3334
name:
--- 
- Heparin sodium (JP15/USP)
- Tinzaparin sodium (USAN)
- Ardeparin sodium
- Liquemin sodium (TN)


entry: D02114
name: --- - Hydroxychloroquine sulfate (USP) - Plaquenil (TN)
formula: C18H26ClN3O. H2SO4
activity: Antimalarial; Suppressant [lupus erythematosus]
remark: Therapeutic category: 6419
kcf:
ATOM        28
            1   S4a S    35.3817  -16.5587
            2   O1d O    33.9825  -16.5587
            3   O1d O    36.7810  -16.5587
            4   O3c O    35.3817  -15.1594
            5   O3c O    35.3817  -17.9579
            6   N1b N    27.9259  -13.6586
            7   C1c C    29.1334  -12.9646
            8   C1b C    30.3405  -13.6644
            9   C1a C    29.1392  -11.5648
            10  C1b C    31.5540  -12.9703
            11  C1b C    32.7552  -13.6703
            12  N1c N    33.9685  -12.9821
            13  C1b C    35.1757  -13.6819
            14  C1b C    33.9743  -11.5822
            15  C1b C    36.3833  -12.9878
            16  C1a C    35.1816  -10.8882
            17  C8y C    27.9236  -15.0841
            18  C8y C    26.6906  -15.7937
            19  C8y C    26.6886  -17.1897
            20  N5x N    27.8966  -17.8895
            21  C8x C    29.1297  -17.1800
            22  C8x C    29.1317  -15.7839
            23  C8x C    25.4815  -15.0956
            24  C8x C    24.2725  -15.7937
            25  C8y C    24.2725  -17.1897
            26  C8x C    25.4815  -17.8878
            27  X   Cl   23.0615  -17.8890
            28  O1a O    37.6097  -13.6988
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   12  14 1
            13   13  15 1
            14   14  16 1
            15    6  17 1
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   17  22 2
            22   18  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  19 1
            27   25  27 1
            28   15  28 1


entry: D02115
name: --- - Methotrexate sodium - Rheumatrex (TN)
formula: C20H21N8O5. Na
remark: Therapeutic category: 3999
kcf:
ATOM        34
            1   C8y C     8.2859   -9.1005
            2   C8y C     8.2859   -7.6922
            3   N5x N     9.5213   -9.8109
            4   C8y C     7.0698   -9.8174
            5   N5x N     9.5085   -6.9816
            6   N5x N     7.0698   -7.0007
            7   C8y C    10.7504   -9.1068
            8   N5x N     5.8598   -9.1005
            9   N1a N     7.0633  -11.2065
            10  C8x C    10.7376   -7.6857
            11  C8y C     5.8598   -7.6922
            12  C1b C    11.9539   -9.8046
            13  N1a N     4.6565   -7.0007
            14  N1c N    13.1574   -9.1068
            15  C8y C    14.3672   -9.7981
            16  C1a C    13.1574   -7.7176
            17  C8x C    15.0650   -8.5755
            18  C8x C    15.0776  -11.0080
            19  C8x C    16.4795   -8.6093
            20  C8x C    16.4732  -11.0016
            21  C8y C    17.1708   -9.7790
            22  C5a C    18.5599   -9.7853
            23  N1b N    19.2577  -10.9887
            24  O5a O    19.2577   -8.5755
            25  C1c C    20.6467  -10.9887
            26  C1b C    21.3445  -12.1985
            27  C6a C    21.3445   -9.7853
            28  C1b C    22.7399  -12.1985
            29  O6a O    22.7399   -9.7918
            30  O6a O    20.6467   -8.5820
            31  C6a C    23.4312  -13.4020
            32  O0  O    22.7336  -14.6055 #-
            33  O6a O    24.8268  -13.4020
            34  Z   Na   20.1133  -15.4000 #+
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7  10 1
            34    8  11 1
            35   20  21 1


entry: D02116
name: --- - Histrelin acetate - Vantas (TN)
formula: C66H86N18O12. C2H4O2. H2O
remark: Therapeutic category: 2499
kcf:
ATOM        101
            1   C8y C    15.2556   -9.8442
            2   C8y C    15.6759   -8.4900
            3   C1b C    14.0415  -10.5446
            4   C8x C    16.3763  -10.6380
            5   C8y C    17.0768   -8.4901
            6   C8x C    14.9754   -7.2759
            7   C1c C    14.0415  -11.8988
            8   N4x N    17.4970   -9.8442
            9   C8x C    17.7771   -7.3226
            10  C8x C    15.6759   -6.1085
            11  N1b N    12.8274  -12.5993
            12  C5a C    15.2556  -12.5993
            13  C8x C    17.0768   -6.1085
            14  C5a C    11.6133  -11.8988
            15  N1b N    16.4230  -11.8988
            16  O5a O    15.2556  -14.0001
            17  C1c C    10.4459  -12.5993
            18  O5a O    11.6133  -10.5446
            19  C1c C    17.6371  -12.5993
            20  C1b C    10.4459  -14.0001
            21  N1b N     9.2318  -11.8988
            22  C5a C    18.8512  -11.8988
            23  C1b C    17.6371  -14.0001
            24  C8y C    11.6133  -14.7006
            25  C5a C     8.0177  -12.5993
            26  N1b N    20.0653  -12.5993
            27  O5a O    18.8512  -10.5446
            28  O1a O    18.8512  -14.7006
            29  C8x C    12.8741  -14.1402
            30  N5x N    11.8001  -16.1015
            31  C1y C     6.8036  -11.8988
            32  O5a O     8.0177  -14.0001
            33  C1c C    21.2794  -11.8988
            34  N4x N    13.8080  -15.1676
            35  C8x C    13.1543  -16.3817
            36  C1x C     5.5429  -12.4592
            37  N1x N     6.6635  -10.5446
            38  C1b C    21.2794  -10.5446
            39  C5a C    22.4468  -12.5993
            40  C1x C     4.6089  -11.4319
            41  C5x C     5.3094  -10.2177
            42  C8y C    22.4468   -9.8442
            43  N1b N    23.6609  -11.8988
            44  O5a O    22.4468  -14.0001
            45  O5x O     4.7490   -8.9570
            46  C8x C    23.6609  -10.5446
            47  C8x C    22.4468   -8.4433
            48  C1c C    24.8750  -12.5993
            49  C8x C    24.8750   -9.8442
            50  C8x C    23.6609   -7.7429
            51  C1b C    24.8750  -14.7940
            52  C5a C    26.0891  -11.8988
            53  C8y C    24.8750   -8.4433
            54  C8y C    23.6609  -15.4944
            55  N1b N    27.3032  -12.5993
            56  O5a O    26.0891  -10.5446
            57  O1a O    26.0891   -7.7429
            58  C8x C    22.3067  -15.2143
            59  N5x N    23.8010  -16.8954
            60  C1c C    28.4706  -11.8988
            61  N4y N    21.6062  -16.4284
            62  C8x C    22.5402  -17.5023
            63  C5a C    29.6847  -12.5993
            64  C1b C    28.4706  -10.5446
            65  C1b C    20.2054  -16.6152
            66  N1b N    30.8988  -11.8988
            67  O5a O    29.6847  -14.0001
            68  C1c C    29.6847   -9.8442
            69  C8y C    19.6450  -17.8759
            70  C1c C    32.1129  -12.5993
            71  C1a C    29.6847   -8.4433
            72  C1a C    30.8988  -10.5446
            73  C8x C    18.2441  -18.0627
            74  C8x C    20.4856  -18.9966
            75  C5a C    33.3269  -11.8988
            76  C1b C    32.1129  -14.0001
            77  C8x C    17.6838  -19.3235
            78  C8x C    19.9252  -20.3042
            79  N1y N    34.5411  -12.5993
            80  O5a O    33.3269  -10.5446
            81  C1b C    30.8988  -14.7006
            82  C8x C    18.5243  -20.4442
            83  C1y C    35.8953  -12.5993
            84  C1x C    34.1208  -13.9534
            85  C1b C    30.8988  -16.1015
            86  C1x C    36.3623  -13.9067
            87  C5a C    37.1093  -11.8988
            88  C1x C    35.2415  -14.7473
            89  N1b N    29.6847  -16.8020
            90  N1b N    38.3235  -12.5993
            91  O5a O    37.1093  -10.4979
            92  C2c C    28.4706  -16.1015
            93  C1b C    38.3235  -14.0001
            94  N1a N    27.3032  -16.8020
            95  N2a N    28.4706  -14.7006
            96  C1a C    37.1093  -14.7006
            97  C6a C    43.0732  -10.5000
            98  C1a C    44.2856  -11.2000
            99  O6a O    41.8607  -11.2000
            100 O6a O    43.0732   -9.1000
            101 O0  O    43.4933  -15.8667
BOND        106
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   70  75 1
            75   70  76 1
            76   73  77 1
            77   74  78 2
            78   75  79 1
            79   75  80 2
            80   76  81 1
            81   77  82 2
            82   79  83 1
            83   79  84 1
            84   81  85 1
            85   83  86 1
            86   83  87 1
            87   84  88 1
            88   85  89 1
            89   87  90 1
            90   87  91 2
            91   89  92 1
            92   90  93 1
            93   92  94 1
            94   92  95 2
            95   93  96 1
            96    5   8 1
            97   10  13 1
            98   34  35 1
            99   40  41 1
            100  50  53 1
            101  61  62 1
            102  78  82 1
            103  86  88 1
            104  97  98 1
            105  97  99 1
            106  97 100 2


entry: D02117
name: --- - Sermorelin acetate (USAN) - Geref (TN)
formula: C149H246N44O42S. (C2H4O2)x. xH2O
activity: Diagnostic aid; Growth hormone-releasing hormone
kcf:
ATOM        241
            1   C1c C     8.7891   -2.9426
            2   C1b C     8.7891   -3.7520
            3   N1b N     8.0695   -2.5225
            4   C5a C     9.5128   -2.5225
            5   C8y C     9.5163   -4.1643
            6   C5a C     7.3611   -2.9426
            7   N1b N    10.2212   -2.9349
            8   O5a O     9.5128   -1.7089
            9   C8x C     9.5163   -4.9663
            10  C8x C    10.2212   -3.7444
            11  C1c C     6.6449   -2.5336
            12  O5a O     7.3611   -3.7520
            13  C1c C    10.9332   -2.5225
            14  C8x C    10.2212   -5.3786
            15  C8x C    10.9332   -4.1380
            16  N1b N     5.9254   -2.9426
            17  C1c C     6.6374   -1.7089
            18  C5a C    11.6458   -2.9349
            19  C1c C    10.9332   -1.6978
            20  C8x C    10.9332   -4.9663
            21  C5a C     5.2169   -2.5371
            22  C1b C     7.3611   -1.3000
            23  C1a C     5.9254   -1.3000
            24  N1b N    12.3578   -2.5150
            25  O5a O    11.6458   -3.7367
            26  C1a C    11.6458   -1.2931
            27  O1a O    10.2060   -1.2931
            28  C1c C     4.5009   -2.9460
            29  O5a O     5.2169   -1.7199
            30  C1a C     7.3424   -0.4905
            31  C1c C    13.0815   -2.9121
            32  N1b N     3.7772   -2.5371
            33  C1a C     4.5009   -3.7672
            34  C5a C    13.7934   -2.5150
            35  C1b C    13.0815   -3.7367
            36  C5a C     3.0686   -2.9460
            37  N1b N    14.5018   -2.9086
            38  O5a O    13.7934   -1.6978
            39  C5a C    13.8086   -4.1380
            40  C1c C     2.3568   -2.5447
            41  O5a O     3.0686   -3.7707
            42  C1c C    15.2255   -2.5073
            43  N1a N    13.8086   -4.9365
            44  O5a O    14.5095   -3.7367
            45  N1b N     1.6331   -2.9460
            46  C1b C     2.3568   -1.7199
            47  C5a C    15.9451   -2.9086
            48  C1b C    15.2255   -1.6978
            49  C5a C     0.9246   -2.5447
            50  C6a C     3.0686   -1.3152
            51  N1b N    16.6501   -2.5073
            52  O5a O    15.9527   -3.7333
            53  O1a O    15.9451   -1.2855
            54  C1c C     0.2126   -2.9495
            55  O5a O     0.9211   -1.7276
            56  O6a O     3.7772   -1.7199
            57  O6a O     3.0686   -0.4905
            58  C1c C    17.3697   -2.9086
            59  N1b N    -0.4958   -2.5447
            60  C1a C     0.2126   -3.7741
            61  C1b C    18.0781   -2.5073
            62  C5a C    17.3697   -3.7333
            63  C5a C    -1.2195   -2.9647
            64  C8y C    18.0781   -1.6792
            65  N1b N    18.0969   -4.1305
            66  O5a O    16.6501   -4.1305
            67  C1c C    -1.9432   -2.5523
            68  O5a O    -1.2195   -3.7741
            69  C8x C    18.7977   -1.2779
            70  C8x C    17.3697   -1.2779
            71  C1c C    18.0781   -5.4464
            72  C1b C    -1.9432   -1.7428
            73  N1a N    -2.6517   -2.9647
            74  C8x C    18.7977   -0.4456
            75  C8x C    17.3697   -0.4684
            76  C5a C    17.3697   -5.8587
            77  C1b C    18.7943   -5.8587
            78  C8y C    -1.2195   -1.3305
            79  C8y C    18.0781   -0.0408
            80  N1b N    17.3697   -6.6682
            81  O5a O    16.6426   -5.4464
            82  C1b C    18.7977   -6.6682
            83  C8x C    -0.4958   -1.7276
            84  C8x C    -1.2272   -0.5057
            85  O1a O    18.0781    0.7647
            86  C1c C    16.6501   -7.0883
            87  C1b C    19.5214   -7.0806
            88  C8x C     0.2126   -1.3152
            89  C8x C    -0.5186   -0.1010
            90  C5a C    15.9451   -6.6759
            91  C1b C    16.6501   -7.9053
            92  N1b N    19.5214   -7.8977
            93  C8y C     0.2126   -0.4982
            94  N1b N    15.2180   -7.0806
            95  O5a O    15.9264   -5.8587
            96  C1b C    17.3697   -8.3100
            97  C2c C    18.7977   -8.2990
            98  O1a O     0.9246   -0.0858
            99  C1c C    14.4943   -6.6607
            100 C1b C    17.3773   -9.1237
            101 N1a N    18.8164   -9.1237
            102 N2a N    18.0969   -7.8977
            103 C5a C    13.7747   -7.0509
            104 C1c C    14.5018   -5.8512
            105 C1b C    18.0969   -9.5361
            106 N1b N    13.0628   -6.6496
            107 O5a O    13.7712   -7.8866
            108 C1a C    15.2255   -5.4464
            109 C1a C    13.7823   -5.4311
            110 N1a N    18.1044  -10.3456
            111 C1c C    12.3543   -7.0509
            112 C5a C    11.6230   -6.6461
            113 C1b C    12.3467   -7.8790
            114 N1b N    10.9069   -7.0432
            115 O5a O    11.6306   -5.8214
            116 C1c C    11.6154   -8.2803
            117 C1b C    10.1984   -6.6309
            118 C1a C    10.8993   -7.8603
            119 C1a C    11.6078   -9.0974
            120 C5a C     9.4754   -7.0280
            121 N1b N     8.7780   -6.6156
            122 O5a O     9.4754   -7.8527
            123 C1c C     8.0432   -7.0169
            124 C5a C     7.3272   -6.6081
            125 C1b C     8.0432   -7.8527
            126 N1b N     6.6111   -7.0169
            127 O5a O     7.3272   -5.7875
            128 C1b C     7.3272   -8.2505
            129 C1c C     5.9026   -6.6081
            130 C5a C     7.3120   -9.0753
            131 C5a C     5.1831   -7.0169
            132 C1b C     5.9026   -5.7875
            133 N1a N     8.0432   -9.4724
            134 O5a O     6.6034   -9.4724
            135 N1b N     4.4711   -6.6081
            136 O5a O     5.1831   -7.8527
            137 C1c C     5.1831   -5.3862
            138 C1c C     3.7626   -7.0169
            139 C1a C     5.1831   -4.5615
            140 C1a C     4.4711   -5.7875
            141 C5a C     3.0465   -6.6081
            142 C1b C     3.7626   -7.8527
            143 N1b N     2.3228   -7.0169
            144 O5a O     3.0465   -5.7875
            145 O1a O     3.0389   -8.2540
            146 C1c C     1.6143   -6.6081
            147 C5a C     0.8906   -7.0169
            148 C1a C     1.6143   -5.7875
            149 N1b N     0.1746   -6.6081
            150 O5a O     0.8906   -7.8527
            151 C1c C    -0.5297   -7.0169
            152 C5a C    -0.5297   -7.8527
            153 C1b C    -1.2492   -6.6081
            154 N1b N    -1.2569   -8.2505
            155 O5a O     0.1746   -8.2540
            156 C1b C    -1.2492   -5.7875
            157 C1c C    -1.2569   -9.0753
            158 C1b C    -1.9730   -5.3786
            159 C5a C    -1.9730   -9.4724
            160 C1b C    -0.5297   -9.4724
            161 N1b N    -2.6815   -5.7875
            162 N1b N    -1.9883  -10.2971
            163 O5a O    -2.6967   -9.0677
            164 C1b C     0.1711   -9.0677
            165 C2c C    -2.6967   -6.6081
            166 C1c C    -1.2645  -10.7018
            167 C1b C     0.8831   -9.4648
            168 N1a N    -3.4128   -7.0135
            169 N2a N    -1.9883   -7.0169
            170 C5a C    -1.2721  -11.5190
            171 C1b C    -0.5484  -10.2971
            172 C1b C     1.5991   -9.0525
            173 N1b N    -0.5560  -11.9314
            174 O5a O    -1.9917  -11.9161
            175 C1c C     0.1600  -10.7018
            176 N1a N     2.3152   -9.4572
            177 C1c C    -0.5560  -12.7484
            178 C1a C     0.1677  -11.5190
            179 C1a C     0.8831  -10.2971
            180 C5a C     0.1600  -13.1684
            181 C1b C    -1.2832  -13.1531
            182 N1b N     0.8831  -12.7560
            183 O5a O     0.1600  -14.0083
            184 C1c C    -1.2908  -14.0083
            185 C1c C     1.6143  -13.1760
            186 C1a C    -2.0103  -14.4055
            187 C1a C    -0.5637  -14.4130
            188 C5a C     2.3415  -12.7637
            189 C1b C     1.5991  -14.0117
            190 N1b N     3.0542  -13.1871
            191 O5a O     2.3415  -11.9314
            192 C1b C     2.3228  -14.4241
            193 C1c C     3.7661  -12.7747
            194 C5a C     2.3152  -15.2676
            195 C5a C     4.4932  -13.1947
            196 C1b C     3.7772  -11.9466
            197 N1a N     3.0389  -15.6799
            198 O5a O     1.5915  -15.6764
            199 N1b N     5.2169  -12.7823
            200 O5a O     4.4932  -14.0305
            201 C6a C     4.5009  -11.5342
            202 C1c C     5.9441  -13.2023
            203 O6a O     5.2169  -11.9542
            204 O6a O     4.5085  -10.6943
            205 C5a C     6.6712  -12.7934
            206 C1c C     5.9441  -14.0305
            207 N1b N     7.3832  -13.2134
            208 O5a O     6.6712  -11.9576
            209 C1b C     5.2094  -14.4428
            210 C1a C     6.6526  -14.4539
            211 C1c C     8.0992  -12.7823
            212 C1a C     5.2094  -15.2786
            213 C5a C     8.8306  -13.1947
            214 C1b C     8.0958  -11.9576
            215 N1b N     9.5426  -12.7637
            216 O5a O     8.8341  -14.0305
            217 C1b C     8.8043  -11.5342
            218 C1c C    10.2697  -13.1760
            219 S2a S     8.7967  -10.6943
            220 C5a C    10.9781  -12.7560
            221 C1b C    10.2849  -14.0117
            222 C1a C     9.5163  -10.2743
            223 N1b N    11.7171  -13.1684
            224 O5a O    10.9781  -11.9314
            225 O1a O     9.5612  -14.4393
            226 C1c C    12.4324  -12.7408
            227 C1b C    12.4290  -11.9126
            228 C5a C    13.1486  -13.1456
            229 C1b C    13.1410  -11.4892
            230 N1a N    13.8799  -12.7263
            231 O5a O    13.1638  -13.9855
            232 C1b C    13.1375  -10.6493
            233 N1b N    13.8460  -10.2335
            234 C2c C    13.8460   -9.4087
            235 N1a N    14.5579   -8.9660
            236 N2a N    13.1189   -8.9888
            237 C1a C    18.5167  -14.9208
            238 C6a C    19.2311  -14.5083
            239 O6a O    19.9456  -14.9208
            240 O6a O    19.2311  -13.6833
            241 O0  O    23.7292  -14.2958
BOND        241
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 1
            5     4   8 2
            6     5   9 2
            7     5  10 1
            8     6  11 1
            9     6  12 2
            10    7  13 1
            11    9  14 1
            12   10  15 2
            13   11  16 1
            14   11  17 1
            15   13  18 1
            16   13  19 1
            17   14  20 2
            18   16  21 1
            19   17  22 1
            20   17  23 1
            21   18  24 1
            22   18  25 2
            23   19  26 1
            24   19  27 1
            25   21  28 1
            26   21  29 2
            27   22  30 1
            28   24  31 1
            29   28  32 1
            30   28  33 1
            31   31  34 1
            32   31  35 1
            33   32  36 1
            34   34  37 1
            35   34  38 2
            36   35  39 1
            37   36  40 1
            38   36  41 2
            39   37  42 1
            40   39  43 1
            41   39  44 2
            42   40  45 1
            43   40  46 1
            44   42  47 1
            45   42  48 1
            46   45  49 1
            47   46  50 1
            48   47  51 1
            49   47  52 2
            50   48  53 1
            51   49  54 1
            52   49  55 2
            53   50  56 1
            54   50  57 2
            55   51  58 1
            56   54  59 1
            57   54  60 1
            58   58  61 1
            59   58  62 1
            60   59  63 1
            61   61  64 1
            62   62  65 1
            63   62  66 2
            64   63  67 1
            65   63  68 2
            66   64  69 2
            67   64  70 1
            68   65  71 1
            69   67  72 1
            70   67  73 1
            71   69  74 1
            72   70  75 2
            73   71  76 1
            74   71  77 1
            75   72  78 1
            76   74  79 2
            77   76  80 1
            78   76  81 2
            79   77  82 1
            80   78  83 2
            81   78  84 1
            82   79  85 1
            83   80  86 1
            84   82  87 1
            85   83  88 1
            86   84  89 2
            87   86  90 1
            88   86  91 1
            89   87  92 1
            90   88  93 2
            91   90  94 1
            92   90  95 2
            93   91  96 1
            94   92  97 1
            95   93  98 1
            96   94  99 1
            97   96 100 1
            98   97 101 1
            99   97 102 2
            100  99 103 1
            101  99 104 1
            102 100 105 1
            103 103 106 1
            104 103 107 2
            105 104 108 1
            106 104 109 1
            107 105 110 1
            108 106 111 1
            109 111 112 1
            110 111 113 1
            111 112 114 1
            112 112 115 2
            113 113 116 1
            114 114 117 1
            115 116 118 1
            116 116 119 1
            117 117 120 1
            118 120 121 1
            119 120 122 2
            120 121 123 1
            121 123 124 1
            122 123 125 1
            123 124 126 1
            124 124 127 2
            125 125 128 1
            126 126 129 1
            127 128 130 1
            128 129 131 1
            129 129 132 1
            130 130 133 1
            131 130 134 2
            132 131 135 1
            133 131 136 2
            134 132 137 1
            135 135 138 1
            136 137 139 1
            137 137 140 1
            138 138 141 1
            139 138 142 1
            140 141 143 1
            141 141 144 2
            142 142 145 1
            143 143 146 1
            144 146 147 1
            145 146 148 1
            146 147 149 1
            147 147 150 2
            148 149 151 1
            149 151 152 1
            150 151 153 1
            151 152 154 1
            152 152 155 2
            153 153 156 1
            154 154 157 1
            155 156 158 1
            156 157 159 1
            157 157 160 1
            158 158 161 1
            159 159 162 1
            160 159 163 2
            161 160 164 1
            162 161 165 1
            163 162 166 1
            164 164 167 1
            165 165 168 1
            166 165 169 2
            167 166 170 1
            168 166 171 1
            169 167 172 1
            170 170 173 1
            171 170 174 2
            172 171 175 1
            173 172 176 1
            174 173 177 1
            175 175 178 1
            176 175 179 1
            177 177 180 1
            178 177 181 1
            179 180 182 1
            180 180 183 2
            181 181 184 1
            182 182 185 1
            183 184 186 1
            184 184 187 1
            185 185 188 1
            186 185 189 1
            187 188 190 1
            188 188 191 2
            189 189 192 1
            190 190 193 1
            191 192 194 1
            192 193 195 1
            193 193 196 1
            194 194 197 1
            195 194 198 2
            196 195 199 1
            197 195 200 2
            198 196 201 1
            199 199 202 1
            200 201 203 1
            201 201 204 2
            202 202 205 1
            203 202 206 1
            204 205 207 1
            205 205 208 2
            206 206 209 1
            207 206 210 1
            208 207 211 1
            209 209 212 1
            210 211 213 1
            211 211 214 1
            212 213 215 1
            213 213 216 2
            214 214 217 1
            215 215 218 1
            216 217 219 1
            217 218 220 1
            218 218 221 1
            219 219 222 1
            220 220 223 1
            221 220 224 2
            222 221 225 1
            223 223 226 1
            224 226 227 1
            225 226 228 1
            226 227 229 1
            227 228 230 1
            228 228 231 2
            229 229 232 1
            230 232 233 1
            231 233 234 1
            232 234 235 1
            233 234 236 2
            234  15  20 1
            235  75  79 1
            236  89  93 1
            237 237 238 1
            238 238 239 1
            239   1   2 1
            240 238 240 2
            241   1   3 1


entry: D02119
name: --- - Ampicillin sodium (JP15/USP) - Omnipen-N (TN) - Viccillin (TN)
formula: C16H18N3O4S. Na
activity: Antibacterial
remark: Same as: C13652 Therapeutic category: 6131 6139
comment: Component of Unasyn (TN) semisynthetic penicillin: extended spectrum penicillin
kcf:
ATOM        25
            1   C1y C    28.4025  -14.8702
            2   C5x C    28.4025  -16.2751
            3   N1y N    29.8073  -16.2751
            4   C1y C    29.8073  -14.8702
            5   C1y C    31.1418  -16.6964
            6   C1z C    31.9845  -15.5725
            7   S2x S    31.1418  -14.4487
            8   C1a C    32.9680  -16.5559
            9   C1a C    32.9680  -14.5892
            10  C6a C    31.6334  -18.0309
            11  O0  O    33.0381  -18.0309 #-
            12  O6a O    30.7905  -19.1546
            13  N1b N    27.2084  -14.1678
            14  C5a C    26.0144  -14.8702
            15  O5x O    27.2084  -16.9774
            16  O5a O    26.0144  -16.2751
            17  C1c C    24.7949  -14.1727
            18  C8y C    23.6026  -14.8679
            19  N1a N    24.7949  -12.7715
            20  C8x C    22.3890  -14.1673
            21  C8x C    21.1757  -14.8679
            22  C8x C    21.1757  -16.2692
            23  C8x C    22.3890  -16.9698
            24  C8x C    23.6026  -16.2692
            25  Z   Na   34.5800  -18.0600 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1


entry: D02120
name: --- - Citric acid monohydrate - potassium bicarbonate mixt - K-lyte (TN)
formula: HCO3. C6H8O7. H2O. K
remark: Therapeutic category: 7149
comment: Mixture of Citric acid monohydrate [DR:D01222] and Potassium bicarbonate [DR:D02077]
kcf:
ATOM        19
            1   O0  O    27.8009  -18.4284
            2   C1d C    24.0933  -17.1783
            3   C1b C    22.8822  -17.8745
            4   C1b C    25.3046  -17.8686
            5   C6a C    24.7838  -15.9612
            6   O1a O    23.3853  -15.9612
            7   C6a C    21.6767  -17.1840
            8   C6a C    25.2929  -19.2672
            9   O6a O    24.0757  -14.7441
            10  O6a O    26.1882  -15.9612
            11  O6a O    20.4656  -17.8862
            12  O6a O    21.7116  -15.7857
            13  O6a O    26.5041  -19.9694
            14  O6a O    24.0757  -19.9634
            15  O6a O    15.3995  -15.8705
            16  C6a C    15.3995  -17.2637
            17  O0  O    16.6533  -17.9139 #-
            18  O6a O    14.1918  -17.9604
            19  Z   K    18.0931  -17.9605 #+
BOND        15
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 2
            13   15  16 2
            14   16  17 1
            15   16  18 1


entry: D02121
name: --- - Ceftibuten (JP15) - Ceftibuten dihydrate - Seftem (TN) - CETB
formula: C15H14N4O6S2. 2H2O
activity: Antibacterial
remark: Same as: C13654 Therapeutic category: 6129
comment: semisynthetic cephalosporin: broad spectrum cephalosporin
kcf:
ATOM        29
            1   C1y C    29.8626  -15.3009
            2   N1y N    29.8626  -16.6924
            3   C2y C    31.0678  -17.3880
            4   C2x C    32.2729  -16.6924
            5   C1x C    32.2729  -15.3009
            6   S2x S    31.0678  -14.6050
            7   C1y C    28.4710  -15.3009
            8   C5x C    28.4710  -16.6924
            9   N1b N    27.2660  -14.6050
            10  C5a C    26.0607  -15.3009
            11  O5a O    26.0607  -16.6924
            12  O5x O    27.2660  -17.3880
            13  C2c C    24.8555  -14.6050
            14  C8y C    23.6311  -15.3124
            15  C8x C    22.5066  -14.4703
            16  S2x S    21.3540  -15.2793
            17  C8y C    21.7670  -16.6254
            18  N5x N    23.1749  -16.6486
            19  C2b C    24.8554  -13.1921
            20  C1b C    23.6414  -12.4912
            21  C6a C    31.0678  -18.8023
            22  O6a O    29.8587  -19.5003
            23  O6a O    32.2894  -19.5075
            24  N1a N    20.9108  -17.7639
            25  C6a C    23.6414  -11.0912
            26  O6a O    24.8814  -10.3757
            27  O6a O    22.4299  -10.3915
            28  O0  O    25.6200  -18.9700
            29  O0  O    25.6200  -18.9700
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22   19  20 1
            23    3  21 1
            24   21  22 2
            25   21  23 1
            26   17  24 1
            27   20  25 1
            28   25  26 2
            29   25  27 1


entry: D02122
name: --- - Tetracycline hydrochloride (JP15/USP) - Bristacycline (TN) - TC
formula: C22H24N2O8. HCl
activity: Anti-amebic; Antibacterial; Antirickettsial
remark: Same as: C13655 Therapeutic category: 2399 2634 2760 6152
comment: Component of Tetra cortisone (TN), Tetracycline presteron (TN)
kcf:
ATOM        33
            1   C1y C    26.1816  -17.5899
            2   C1z C    26.1641  -18.9900
            3   C1x C    24.9807  -16.8809
            4   C1y C    27.4061  -16.9103
            5   C2y C    24.9515  -19.6756
            6   C5x C    27.3652  -19.7048
            7   O1a O    26.1465  -20.3845
            8   C1y C    23.7621  -17.5665
            9   C2y C    28.6013  -17.6251
            10  N1c N    27.4236  -15.5100
            11  C2y C    23.7504  -18.9666
            12  O1a O    24.9455  -21.0816
            13  C2y C    28.6538  -19.0252
            14  O5x O    27.3418  -21.1050
            15  C1z C    22.5493  -16.8634
            16  O1a O    29.8258  -16.9455
            17  C1a C    28.6481  -14.8247
            18  C1a C    26.2226  -14.7894
            19  C5x C    22.5376  -19.6639
            20  C5a C    29.7847  -19.7401
            21  C8y C    21.3366  -17.5605
            22  C1a C    22.5551  -15.4632
            23  C8y C    21.3306  -18.9608
            24  O5x O    22.5376  -21.0700
            25  N1a N    31.0092  -19.0605
            26  O5a O    29.7672  -21.1461
            27  C8x C    20.1239  -16.8575
            28  C8y C    20.1239  -19.6639
            29  C8x C    18.9053  -17.5605
            30  C8x C    18.9053  -18.9608
            31  O1a O    21.3365  -16.1632
            32  O1a O    20.1239  -21.0639
            33  X   Cl   33.8800  -17.3600
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30    8  11 1
            31    9  13 2
            32   21  23 1
            33   29  30 2
            34   15  31 1 #Up
            35   28  32 1


entry: D02123
name: --- - Trovafloxacin mesylate (USAN) - Trovan (TN)
formula: C20H15F3N4O3. CH4SO3
activity: Antibacterial
remark: Therapeutic category: 6241
comment: marketing discontinued
kcf:
ATOM        35
            1   C8y C    20.8546  -15.7456
            2   N4y N    22.0442  -16.4454
            3   C8y C    20.8546  -14.3460
            4   N5x N    19.5949  -16.4454
            5   C8y C    22.0442  -17.8450
            6   C8x C    23.2339  -15.7456
            7   C8y C    21.9743  -13.6462
            8   C8x C    19.5949  -13.6462
            9   C8y C    18.4052  -15.7456
            10  C8y C    23.3039  -18.5448
            11  C8x C    20.8546  -18.5448
            12  C8y C    23.2339  -14.3460
            13  O5x O    21.9743  -12.2465
            14  C8y C    18.4052  -14.3460
            15  N1y N    17.2156  -16.5154
            16  C8x C    23.3039  -20.0144
            17  X   F    24.4936  -17.8450
            18  C8x C    20.8546  -19.9444
            19  C6a C    24.4236  -13.6462
            20  X   F    17.2156  -13.6462
            21  C8y C    22.0442  -20.6442
            22  O6a O    25.6133  -14.3460
            23  O6a O    24.4236  -12.2465
            24  X   F    22.0442  -22.1138
            25  C1x C    15.9097  -16.0116
            26  C1y C    15.0272  -17.0979
            27  C1y C    15.7875  -18.2730
            28  C1x C    17.2100  -17.9130
            29  C1y C    14.3464  -18.2649
            30  N1a N    13.1307  -18.9585
            31  S4a S    29.0420  -17.0056
            32  O3c O    29.0420  -15.6059
            33  O3c O    29.0420  -18.4052
            34  O1d O    30.4416  -17.0056
            35  C1a C    27.6424  -17.0056
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   26  29 1
            33   29  27 1
            34   29  30 1 #Down
            35   31  32 2
            36   31  33 2
            37   31  34 1
            38   31  35 1


entry: D02124
name: --- - Penciclovir sodium (USAN) - Denavir (TN)
formula: C10H14N5O3. Na
activity: Antiviral [treatment of herpes virus infections]
remark: Therapeutic category: 6250
kcf:
ATOM        19
            1   C8y C    27.0940  -18.4214
            2   C8y C    27.0940  -17.0177
            3   N4y N    25.7665  -18.8542
            4   N4x N    28.3107  -19.1175
            5   N5x N    25.7605  -16.5908
            6   C8y C    28.3107  -16.3218
            7   C8x C    24.9418  -17.7255
            8   C1b C    24.5498  -19.5736
            9   C8y C    29.5214  -18.4214
            10  N5x N    29.5214  -17.0177
            11  C1b C    23.3391  -18.8717
            12  N1a N    30.7320  -19.1175
            13  C1c C    22.1285  -19.5736
            14  C1b C    20.9179  -18.8717
            15  C1b C    22.1285  -20.9715
            16  O1a O    19.7072  -19.5736
            17  O0  O    20.9179  -21.6734 #-
            18  O5x O    28.3124  -14.9104
            19  Z   Na   17.9680  -21.6734 #+
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    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    5   7 2
            18    9  10 2
            19    6  18 2


entry: D02125
name: --- - Chloroquine phosphate (USP) - Aralen (TN)
formula: C18H26ClN3. 2H3PO4
activity: Anti-amebic; Antimalarial; Suppressant [lupus erythematosus]
remark: Therapeutic category: 6419
kcf:
ATOM        32
            1   P1b P    29.7482  -17.6335
            2   O3b O    29.7482  -16.2345
            3   O1c O    28.3494  -17.6335
            4   O1c O    31.1473  -17.6335
            5   O1c O    29.7482  -19.0325
            6   N1b N    22.7560  -14.2251
            7   C1c C    23.9642  -13.5307
            8   C1b C    25.1722  -14.2309
            9   C1a C    23.9700  -12.1300
            10  C1b C    26.3863  -13.5364
            11  C1b C    27.5884  -14.2368
            12  N1c N    28.8024  -13.5482
            13  C1b C    30.0104  -14.2484
            14  C1b C    28.7381  -12.1474
            15  C1a C    31.2186  -13.5539
            16  C1a C    29.9463  -11.4530
            17  C8y C    22.7537  -15.6517
            18  C8y C    21.5199  -16.3617
            19  C8y C    21.5179  -17.7586
            20  N5x N    22.7267  -18.4588
            21  C8x C    23.9605  -17.7489
            22  C8x C    23.9625  -16.3519
            23  C8x C    20.3101  -15.6632
            24  C8x C    19.1003  -16.3617
            25  C8y C    19.1003  -17.7586
            26  C8x C    20.3101  -18.4571
            27  X   Cl   17.8885  -18.4583
            28  P1b P    29.7482  -17.6335
            29  O3b O    29.7482  -16.2345
            30  O1c O    28.3494  -17.6335
            31  O1c O    31.1473  -17.6335
            32  O1c O    29.7482  -19.0325
BOND        31
            1     6   7 1
            2     7   8 1
            3     7   9 1
            4     8  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    12  14 1
            9    13  15 1
            10   14  16 1
            11    6  17 1
            12   17  18 1
            13   18  19 2
            14   19  20 1
            15   20  21 2
            16   21  22 1
            17   17  22 2
            18   18  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  19 1
            23   25  27 1
            24    1   2 2
            25    1   3 1
            26    1   4 1
            27    1   5 1
            28   28  29 2
            29   28  30 1
            30   28  31 1
            31   28  32 1


entry: D02126
name: --- - Primaquine phosphate (USP) - Primaquine (TN)
formula: C15H21N3O. 2H3PO4
activity: Antimalarial
remark: Therapeutic category: 6419
kcf:
ATOM        29
            1   C8y C    15.4933  -16.0766
            2   C8x C    15.4933  -17.4766
            3   C8y C    16.7058  -18.1766
            4   C8y C    17.9181  -17.4766
            5   C8y C    17.9181  -16.0766
            6   C8x C    16.7058  -15.3766
            7   N5x N    19.1305  -18.1766
            8   C8x C    20.3430  -17.4766
            9   C8x C    20.3430  -16.0766
            10  C8x C    19.1305  -15.3766
            11  O2a O    14.2809  -15.3766
            12  C1a C    14.2800  -13.9766
            13  N1b N    16.7067  -19.5766
            14  C1c C    17.9195  -20.2757
            15  C1b C    19.1323  -19.5766
            16  C1b C    20.3448  -20.2765
            17  C1b C    21.5572  -19.5766
            18  N1a N    22.7695  -20.2765
            19  C1a C    17.9195  -21.6765
            20  P1b P    27.8598  -17.2899
            21  O3b O    27.8598  -15.8899
            22  O1c O    26.4599  -17.2899
            23  O1c O    29.2598  -17.2899
            24  O1c O    27.8598  -18.6898
            25  P1b P    27.8598  -17.2899
            26  O3b O    27.8598  -15.8899
            27  O1c O    26.4599  -17.2899
            28  O1c O    29.2598  -17.2899
            29  O1c O    27.8598  -18.6898
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    3  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  19 1
            21   20  21 2
            22   20  22 1
            23   20  23 1
            24   20  24 1
            25   25  26 2
            26   25  27 1
            27   25  28 1
            28   25  29 1


entry: D02127
name: --- - Piperazine citrate (USP) - Bryrel (TN)
formula: (C6H8O7)2. (C4H10N2)3. xH2O
activity: Anthelmintic
remark: Therapeutic category: 6428
kcf:
ATOM        45
            1   C1x C    13.6600  -18.7740
            2   C1x C    13.6600  -20.1751
            3   N1x N    14.8733  -20.8756
            4   C1x C    16.0867  -20.1751
            5   C1x C    16.0867  -18.7740
            6   N1x N    14.8733  -18.0735
            7   O6a O    21.4368  -19.7548
            8   C6a C    22.6501  -19.0542
            9   C1b C    23.8635  -19.7548
            10  C1d C    25.0768  -19.0542
            11  C1b C    26.2901  -19.7548
            12  O6a O    22.6501  -17.6534
            13  O1a O    24.3762  -17.8409
            14  C6a C    25.7773  -17.8409
            15  O6a O    27.1808  -17.8408
            16  O6a O    25.0871  -16.6457
            17  C6a C    26.2901  -21.1558
            18  O6a O    25.0620  -21.8649
            19  O6a O    27.4885  -21.8478
            20  O0  O    33.9766  -19.6146
            21  C1x C    13.6600  -18.7740
            22  C1x C    13.6600  -20.1751
            23  N1x N    14.8733  -20.8756
            24  C1x C    16.0867  -20.1751
            25  C1x C    16.0867  -18.7740
            26  N1x N    14.8733  -18.0735
            27  C1x C    13.6600  -18.7740
            28  C1x C    13.6600  -20.1751
            29  N1x N    14.8733  -20.8756
            30  C1x C    16.0867  -20.1751
            31  C1x C    16.0867  -18.7740
            32  N1x N    14.8733  -18.0735
            33  O6a O    21.4368  -19.7548
            34  C6a C    22.6501  -19.0542
            35  C1b C    23.8635  -19.7548
            36  C1d C    25.0768  -19.0542
            37  C1b C    26.2901  -19.7548
            38  C6a C    26.2901  -21.1558
            39  O6a O    25.0620  -21.8649
            40  O6a O    27.4885  -21.8478
            41  O1a O    24.3762  -17.8409
            42  C6a C    25.7773  -17.8409
            43  O6a O    27.1808  -17.8408
            44  O6a O    25.0871  -16.6457
            45  O6a O    22.6501  -17.6534
BOND        42
            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    21  22 1
            8    22  23 1
            9    23  24 1
            10   24  25 1
            11   25  26 1
            12   21  26 1
            13   27  28 1
            14   28  29 1
            15   29  30 1
            16   30  31 1
            17   31  32 1
            18   27  32 1
            19    7   8 1
            20    8   9 1
            21    9  10 1
            22   10  11 1
            23    8  12 2
            24   10  13 1
            25   10  14 1
            26   14  15 2
            27   14  16 1
            28   11  17 1
            29   17  18 2
            30   17  19 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   34  45 2
            36   36  41 1
            37   36  42 1
            38   42  43 2
            39   42  44 1
            40   37  38 1
            41   38  39 2
            42   38  40 1


entry: D02128
name: --- - Difenoxin-atropine - Motofen (TN)
formula: (C17H23NO3)2. C28H28N2O2. HCl. H2SO4. H2O
remark: Therapeutic category: 2319
comment: mixture of Difenoxin [DR:D03809], Atropine sulfate [DR:D02069]
kcf:
ATOM        81
            1   C1d C     8.2923  -18.0560
            2   C8y C     7.1158  -18.7417
            3   C8y C     9.4689  -18.7477
            4   C1b C     8.2284  -16.6960
            5   C3b C     6.7728  -17.2221
            6   C8x C     7.1158  -20.1015
            7   C8x C     5.9394  -18.0560
            8   C8x C     9.4630  -20.1015
            9   C8x C    10.6513  -18.0560
            10  C1b C     9.4049  -16.0162
            11  N3a N     5.2241  -16.3886
            12  C8x C     5.9394  -20.7814
            13  C8x C     4.7629  -18.7417
            14  C8x C    10.6453  -20.7814
            15  C8x C    11.8217  -18.7477
            16  N1y N     9.4049  -14.6564
            17  C8x C     4.7629  -20.1015
            18  C8x C    11.8217  -20.1073
            19  C1x C    10.5872  -13.9882
            20  C1x C     8.2284  -13.9882
            21  C1x C    10.5872  -12.6226
            22  C1x C     8.2284  -12.6226
            23  C1z C     9.4049  -11.9369
            24  C6a C    10.6356  -11.2262
            25  C8y C     8.1740  -11.2262
            26  C8x C     8.1740   -9.8059
            27  C8x C     6.9431   -9.0952
            28  C8x C     5.7123   -9.8059
            29  C8x C     5.7123  -11.2262
            30  C8x C     6.9431  -11.9369
            31  O6a O    11.8641  -11.9354
            32  O6a O    10.6356   -9.8056
            33  X   Cl   12.4600  -16.2400
            34  S4a S    19.7467  -18.4317
            35  O3c O    19.7467  -17.0656
            36  O3c O    19.7467  -19.7978
            37  O1d O    21.1128  -18.4317
            38  O1d O    18.3807  -18.4317
            39  O0  O    25.3023  -18.3861
            40  C1x C    16.9320  -13.3923
            41  C1x C    17.2522  -12.2490
            42  C1y C    18.0754  -13.1179
            43  C1y C    18.3955  -11.9746
            44  N1y N    17.1608  -10.6940
            45  C1x C    19.9047  -13.1179
            46  C1x C    19.6303  -11.9746
            47  C1y C    20.9109  -13.6667
            48  O7a O    21.9628  -14.5357
            49  C7a C    23.1519  -14.5357
            50  C1c C    23.7464  -13.4837
            51  O7a O    23.7464  -15.6332
            52  C8y C    24.9355  -13.4837
            53  C1b C    23.1519  -12.4776
            54  O1a O    23.7464  -11.4258
            55  C8x C    25.6246  -14.6778
            56  C8x C    26.9908  -14.6781
            57  C8x C    27.6740  -13.4952
            58  C8x C    26.9850  -12.3011
            59  C8x C    25.6189  -12.3008
            60  C1a C    16.4298   -9.5385
            61  C1x C    16.9320  -13.3923
            62  C1x C    17.2522  -12.2490
            63  C1y C    18.3955  -11.9746
            64  C1x C    19.6303  -11.9746
            65  C1y C    20.9109  -13.6667
            66  C1x C    19.9047  -13.1179
            67  C1y C    18.0754  -13.1179
            68  N1y N    17.1608  -10.6940
            69  C1a C    16.4298   -9.5385
            70  O7a O    21.9628  -14.5357
            71  C7a C    23.1519  -14.5357
            72  C1c C    23.7464  -13.4837
            73  C8y C    24.9355  -13.4837
            74  C8x C    25.6246  -14.6778
            75  C8x C    26.9908  -14.6781
            76  C8x C    27.6740  -13.4952
            77  C8x C    26.9850  -12.3011
            78  C8x C    25.6189  -12.3008
            79  C1b C    23.1519  -12.4776
            80  O1a O    23.7464  -11.4258
            81  O7a O    23.7464  -15.6332
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   24  31 1
            35   24  32 2
            36   34  35 2
            37   34  36 2
            38   34  37 1
            39   34  38 1
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   45  47 1
            47   47  48 1 #Down
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   53  54 1
            54   43  44 1
            55   46  47 1
            56   52  55 2
            57   55  56 1
            58   56  57 2
            59   57  58 1
            60   58  59 2
            61   52  59 1
            62   44  60 1
            63   61  62 1
            64   61  67 1
            65   62  63 1
            66   67  68 1
            67   67  66 1
            68   63  64 1
            69   66  65 1
            70   65  70 1 #Down
            71   70  71 1
            72   71  72 1
            73   71  81 2
            74   72  73 1
            75   72  79 1
            76   79  80 1
            77   63  68 1
            78   64  65 1
            79   73  74 2
            80   74  75 1
            81   75  76 2
            82   76  77 1
            83   77  78 2
            84   73  78 1
            85   68  69 1


entry: D02129
name: --- - Doxycycline hydrochloride (JP15) - Doxycycline hyclate (USP) - Doryx (TN) - DOXY
formula: (C22H24N2O8)2. 2HCl. C2H6O. H2O
activity: Antibacterial
remark: Same as: C13663 Therapeutic category: 6152
comment: Component of Vibramycin (TN)
kcf:
ATOM        70
            1   C1a C    37.7489  -12.8084
            2   C1b C    38.9644  -12.1088
            3   O1a O    40.1800  -12.8084
            4   C1y C    27.9308  -15.6197
            5   C1z C    27.9590  -16.9683
            6   C1y C    29.1130  -14.9598
            7   C1y C    26.7715  -14.9311
            8   C2y C    26.7429  -17.6341
            9   C5x C    29.0729  -17.6626
            10  C2y C    30.2664  -15.6541
            11  C1y C    25.5893  -15.5968
            12  C2y C    25.6479  -16.9510
            13  O1a O    26.7372  -18.9940
            14  C2y C    30.2549  -17.0028
            15  O5x O    29.0252  -19.0227
            16  O1a O    31.4603  -14.9943
            17  C1y C    24.4188  -14.9138
            18  C5x C    24.4073  -17.6283
            19  C5a C    31.4200  -17.7029
            20  C8y C    23.2479  -15.5854
            21  C8y C    23.2422  -16.9453
            22  O5x O    24.4073  -18.9824
            23  N1a N    32.6080  -17.0372
            24  O5a O    31.4482  -19.0628
            25  C8x C    22.0598  -14.9081
            26  C8y C    22.0657  -17.6226
            27  C8x C    20.8891  -15.5910
            28  C8x C    20.8891  -16.9510
            29  O1a O    22.0657  -18.9824
            30  C1a C    24.4240  -13.2010
            31  N1c N    29.1354  -12.7712
            32  C1a C    30.3355  -12.1044
            33  C1a C    27.9578  -12.0654
            34  O1a O    26.7614  -13.2147
            35  O1a O    27.9056  -18.3392
            36  X   Cl   38.8478  -15.3293
            37  O0  O    39.5477  -17.8490
            38  C1y C    27.9308  -15.6197
            39  C1z C    27.9590  -16.9683
            40  C2y C    26.7429  -17.6341
            41  C2y C    25.6479  -16.9510
            42  C5x C    24.4073  -17.6283
            43  C8y C    23.2422  -16.9453
            44  C8y C    22.0657  -17.6226
            45  C8x C    20.8891  -16.9510
            46  C8x C    20.8891  -15.5910
            47  C8x C    22.0598  -14.9081
            48  C8y C    23.2479  -15.5854
            49  C1y C    24.4188  -14.9138
            50  C1y C    25.5893  -15.5968
            51  C1y C    26.7715  -14.9311
            52  O1a O    26.7614  -13.2147
            53  C1a C    24.4240  -13.2010
            54  O1a O    22.0657  -18.9824
            55  O5x O    24.4073  -18.9824
            56  O1a O    26.7372  -18.9940
            57  C5x C    29.0729  -17.6626
            58  C2y C    30.2549  -17.0028
            59  C5a C    31.4200  -17.7029
            60  N1a N    32.6080  -17.0372
            61  O5a O    31.4482  -19.0628
            62  C2y C    30.2664  -15.6541
            63  O1a O    31.4603  -14.9943
            64  C1y C    29.1130  -14.9598
            65  N1c N    29.1354  -12.7712
            66  C1a C    30.3355  -12.1044
            67  C1a C    27.9578  -12.0654
            68  O5x O    29.0252  -19.0227
            69  O1a O    27.9056  -18.3392
            70  X   Cl   38.8478  -15.3293
BOND        72
            1     1   2 1
            2     2   3 1
            3     8  12 2
            4     8  13 1
            5     9  14 1
            6     9  15 2
            7    10  16 1
            8    11  17 1
            9    12  18 1
            10   14  19 1
            11   17  20 1
            12   18  21 1
            13   18  22 2
            14   19  23 1
            15   19  24 2
            16   20  25 1
            17   21  26 1
            18   25  27 2
            19   26  28 2
            20   26  29 1
            21   10  14 2
            22   11  12 1
            23   20  21 2
            24   27  28 1
            25   17  30 1 #Down
            26    6  31 1 #Down
            27    4   5 1
            28   31  32 1
            29    4   6 1
            30   31  33 1
            31    4   7 1
            32    5   8 1
            33    5   9 1
            34    7  34 1 #Down
            35    6  10 1
            36    5  35 1 #Down
            37    7  11 1
            38   40  41 2
            39   40  56 1
            40   57  58 1
            41   57  68 2
            42   62  63 1
            43   50  49 1
            44   41  42 1
            45   58  59 1
            46   49  48 1
            47   42  43 1
            48   42  55 2
            49   59  60 1
            50   59  61 2
            51   48  47 1
            52   43  44 1
            53   47  46 2
            54   44  45 2
            55   44  54 1
            56   62  58 2
            57   50  41 1
            58   48  43 2
            59   46  45 1
            60   49  53 1 #Down
            61   64  65 1 #Down
            62   38  39 1
            63   65  66 1
            64   38  64 1
            65   65  67 1
            66   38  51 1
            67   39  40 1
            68   39  57 1
            69   51  52 1 #Down
            70   64  62 1
            71   39  69 1 #Down
            72   51  50 1


entry: D02131
name: --- - Tegafur - uracil - Uftoral (TN)
formula: C8H9FN2O3. C4H4N2O2
remark: Therapeutic category: 4223
comment: Mixture of Uracil [DR:D00027] and Tegafur [DR:D01244]
kcf:
ATOM        22
            1   C1y C    21.0730  -14.9007
            2   N4y N    22.1546  -13.0235
            3   O2x O    19.9786  -14.1224
            4   C1x C    20.6574  -16.1813
            5   C8y C    20.9966  -12.3390
            6   C8x C    23.3300  -12.3390
            7   C1x C    18.9029  -14.9007
            8   C1x C    19.3127  -16.1813
            9   N4x N    20.9966  -10.9818
            10  O5x O    19.8327  -13.0060
            11  C8y C    23.3300  -10.9818
            12  C8y C    22.1546  -10.3089
            13  X   F    24.4882  -10.3089
            14  O5x O    22.1546   -8.9761
            15  N4x N    28.7691  -10.8560
            16  C8y C    27.5507  -10.1625
            17  C8y C    28.7691  -12.2609
            18  C8x C    26.3500  -10.8620
            19  O5x O    27.5507   -8.7634
            20  N4x N    27.5624  -12.9663
            21  O5x O    29.9874  -12.9547
            22  C8x C    26.3500  -12.2668
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 2
            14    7   8 1
            15   11  12 1
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   16  19 2
            20   17  20 1
            21   17  21 2
            22   18  22 2
            23   20  22 1


entry: D02132
name: --- - Clindamycin hydrochloride (JP15/USP) - Cleocin hydrochloride (TN) - Dalacin (TN)
formula: C18H33ClN2O5S. HCl
activity: Antibacterial
remark: Same as: C13684 Therapeutic category: 6112
kcf:
ATOM        28
            1   C1y C    27.3507  -13.9292
            2   C1y C    27.3507  -15.3311
            3   C1y C    28.5657  -16.0320
            4   C1y C    29.7807  -15.3311
            5   C1y C    29.7807  -13.9292
            6   O2x O    28.5657  -13.2283
            7   S2a S    30.9956  -13.2283
            8   C1a C    30.9956  -11.8265
            9   O1a O    30.9956  -16.0320
            10  O1a O    28.5657  -17.4340
            11  O1a O    26.1358  -16.0320
            12  C1c C    26.1358  -13.2283
            13  N1b N    24.9208  -13.9292
            14  C1c C    26.1358  -11.8265
            15  X   Cl   24.9208  -11.1255
            16  C1a C    27.3507  -11.1255
            17  C5a C    23.7059  -13.2283
            18  C1y C    22.4909  -13.9292
            19  O5a O    23.7059  -11.8265
            20  N1y N    21.3647  -13.1342
            21  C1x C    20.2453  -13.9571
            22  C1y C    20.6922  -15.2867
            23  C1x C    22.0761  -15.2798
            24  C1a C    21.3647  -11.7342
            25  C1b C    19.9983  -16.5027
            26  C1b C    18.6202  -16.5098
            27  C1a C    17.9221  -17.7337
            28  X   Cl   17.7800  -13.7900
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1


entry: D02133
name: --- - Naphazoline hydrochloride - pheniramine maleate mixt - Naphcon-A (TN)
formula: C16H20N2. C14H14N2. C4H4O4. HCl
comment: Mixture of Naphazoline hydrochloride [DR:D00743] and Pheniramine maleate [DR:D01174]
kcf:
ATOM        43
            1   C8x C    17.3011  -18.5589
            2   C8x C    17.3011  -19.9594
            3   C8x C    16.0854  -20.6596
            4   C8x C    14.8769  -19.9594
            5   C8y C    14.8769  -18.5589
            6   N5x N    16.0854  -17.8587
            7   C1c C    13.6635  -17.8596
            8   C8y C    12.4513  -18.5608
            9   C1b C    13.6625  -16.4592
            10  C8x C    12.4578  -19.9592
            11  C8x C    11.2456  -20.6602
            12  C8x C    10.0323  -19.9610
            13  C8x C    10.0312  -18.5606
            14  C8x C    11.2436  -17.8594
            15  C1b C    14.8748  -15.7582
            16  N1c N    14.8738  -14.3578
            17  C1a C    16.0859  -13.6567
            18  C1a C    13.6605  -13.6584
            19  C6a C    26.5083  -18.6139
            20  C2b C    25.8269  -17.4385
            21  O6a O    25.8331  -19.7954
            22  O6a O    27.8713  -18.6075
            23  C2b C    24.1952  -17.4446
            24  C6a C    23.5200  -18.6262
            25  O6a O    22.1569  -18.6262
            26  O6a O    24.2077  -19.8016
            27  X   Cl   18.3019   -8.9749
            28  C8y C    11.7258   -9.4882
            29  C8y C    12.9429   -8.7893
            30  C8y C    11.7200  -10.8916
            31  C8x C    10.5204   -8.7893
            32  C1b C    12.9488   -7.3916
            33  C8x C    14.1543   -9.4998
            34  C8x C    12.9313  -11.5905
            35  C8x C    10.5204  -11.5905
            36  C8x C     9.3032   -9.4882
            37  C2y C    14.1660   -6.6987
            38  C8x C    14.1484  -10.9033
            39  C8x C     9.3032  -10.8916
            40  N1x N    15.4471   -7.2751
            41  N2x N    14.3232   -5.3126
            42  C1x C    16.3905   -6.2444
            43  C1x C    15.6916   -5.0272
BOND        44
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   8 1
            6     9  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11   16  18 1
            12    1   2 2
            13    7   9 1
            14    2   3 1
            15    3   4 2
            16    4   5 1
            17    5   6 2
            18    6   1 1
            19    8  10 2
            20   24  25 1
            21   24  26 2
            22   19  20 1
            23   19  21 1
            24   19  22 2
            25   20  23 2
            26   23  24 1
            27   28  29 1
            28   28  30 2
            29   28  31 1
            30   29  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1
            34   31  36 2
            35   32  37 1
            36   33  38 1
            37   35  39 2
            38   37  40 1
            39   37  41 2
            40   40  42 1
            41   41  43 1
            42   34  38 2
            43   36  39 1
            44   42  43 1


entry: D02134
name: --- - Azithromycin hydrate (JP15) - Zithromac (TN) - AZM
formula: C38H72N2O12. 2H2O
remark: Same as: C13686 Therapeutic category: 6149
kcf:
ATOM        54
            1   C1y C    24.7580  -16.6914
            2   C1y C    23.5463  -17.3176
            3   O2a O    26.3209  -17.6570
            4   C1z C    24.8046  -15.3624
            5   C1y C    23.5462  -18.6405
            6   C1a C    22.7374  -16.2886
            7   C1y C    27.6732  -16.8903
            8   C1x C    24.0087  -14.7889
            9   C1a C    25.9698  -15.9186
            10  O1a O    25.9815  -14.6425
            11  O2a O    24.2837  -20.5664
            12  C1y C    22.3930  -19.2846
            13  C1y C    28.3990  -18.1312
            14  O2x O    28.3873  -15.6375
            15  C1y C    24.4887  -13.5242
            16  C1y C    25.8876  -21.2806
            17  C7x C    21.2690  -18.5879
            18  C1a C    22.3637  -20.6075
            19  C1y C    29.8333  -18.1195
            20  O1a O    27.6849  -19.3841
            21  C1y C    29.8273  -15.6375
            22  C1x C    23.6926  -12.7049
            23  C1a C    25.5074  -12.9684
            24  C1x C    25.8876  -22.7265
            25  O2x O    27.1289  -20.5664
            26  O7x O    21.2925  -17.2650
            27  O7x O    20.3146  -19.5655
            28  C1x C    30.5415  -16.8786
            29  N1c N    30.5532  -19.3664
            30  C1a C    30.5415  -14.3907
            31  N1y N    22.4751  -12.6639
            32  C1z C    27.1289  -23.4407
            33  C1y C    28.3755  -21.2806
            34  C1y C    20.1627  -16.5917
            35  C1a C    31.9173  -20.2738
            36  C1a C    31.8469  -18.6699
            37  C1y C    21.3219  -13.2902
            38  C1a C    22.5041  -11.2941
            39  C1y C    28.3755  -22.7265
            40  O2a O    27.1172  -24.7754
            41  C1a C    29.6166  -20.5664
            42  C1z C    20.1511  -15.2630
            43  C1b C    19.0038  -17.2124
            44  C1y C    21.3160  -14.6308
            45  C1a C    20.1628  -12.6112
            46  O1a O    29.6166  -23.4407
            47  C1a C    28.2703  -25.4544
            48  C1a C    18.8634  -15.7723
            49  O1a O    19.0038  -14.1742
            50  C1a C    18.9744  -18.5410
            51  O1a O    22.4633  -15.3039
            52  C1a C    25.9163  -24.1408
            53  O0  O    35.0000  -23.3800
            54  O0  O    35.0000  -23.3800
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up


entry: D02135
name: --- - Levodopa- benserazide hydrochloride - Madopar (TN)
formula: C10H15N3O5. C9H11NO4. HCl
remark: Therapeutic category: 1169
comment: Mixture of Levodopa [DR:D00059] and Benserazide hydrochloride [DR:D01653]
kcf:
ATOM        33
            1   C8y C    10.2142  -12.5570
            2   C8y C    10.2142  -13.9586
            3   C8x C    11.4290  -14.6595
            4   C8x C    12.6438  -13.9586
            5   C8y C    12.6438  -12.5570
            6   C8y C    11.4290  -11.8561
            7   O1a O    11.4290  -10.4544
            8   O1a O     8.9994  -11.8561
            9   O1a O     8.9994  -14.6595
            10  C1b C    13.8585  -11.8561
            11  N1b N    15.0733  -12.5570
            12  N1b N    16.2414  -11.8561
            13  C5a C    17.4562  -12.5570
            14  C1c C    18.6710  -11.8561
            15  C1b C    19.8858  -12.5570
            16  O1a O    21.1005  -11.8561
            17  O5a O    17.4562  -13.9586
            18  N1a N    18.6710  -10.4544
            19  X   Cl   21.1867  -14.7933
            20  C8y C    17.4009   -6.3545
            21  C8y C    17.4009   -7.7510
            22  C8x C    16.1906   -5.6562
            23  O1a O    18.6113   -5.6562
            24  C8x C    16.1906   -8.4493
            25  O1a O    18.6113   -8.4493
            26  C8y C    14.9802   -6.3545
            27  C8x C    14.9802   -7.7510
            28  C1b C    13.7699   -5.6562
            29  C1c C    12.5595   -6.3545
            30  C6a C    11.3026   -5.6562
            31  N1a N    12.5595   -7.7510
            32  O6a O    10.0923   -6.3545
            33  O6a O    11.3026   -4.2597
BOND        32
            1     2   9 1
            2     2   3 1
            3     5  10 1
            4     3   4 2
            5    10  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 2
            9    12  13 1
            10    6   1 1
            11   13  14 1
            12   14  15 1
            13    6   7 1
            14   15  16 1
            15   13  17 2
            16    1   8 1
            17   14  18 1
            18    1   2 2
            19   20  21 1
            20   20  22 2
            21   20  23 1
            22   21  24 2
            23   21  25 1
            24   22  26 1
            25   24  27 1
            26   26  28 1
            27   28  29 1
            28   29  30 1
            29   29  31 1 #Down
            30   30  32 1
            31   30  33 2
            32   26  27 2


entry: D02136
name: --- - Ampicillin - dicloxacillin sodium - Combipenix (TN)
formula: C19H16Cl2N3O5S. Na. H2O. C16H19N3O4S
remark: Therapeutic category: 6191
comment:
Mixture of Ampicillin [DR:D00204] and Dicloxacillin sodium [DR:D02137] penicillinase-resistant penicillin Target of Ampicillin is penicillin binding protein Target of Dicloxacillin is penicillin binding protein and beta-lactamase

kcf:
ATOM        56
            1   C1y C    12.6525  -19.0702
            2   C5x C    12.6525  -20.4751
            3   N1y N    14.0573  -20.4751
            4   C1y C    14.0573  -19.0702
            5   C1y C    15.3918  -20.8964
            6   C1z C    16.2345  -19.7725
            7   S2x S    15.3918  -18.6487
            8   C1a C    17.2180  -20.7559
            9   C1a C    17.2180  -18.7892
            10  C6a C    15.8834  -22.2309
            11  O6a O    17.2881  -22.2309
            12  O6a O    15.0405  -23.3546
            13  N1b N    11.4584  -18.3678
            14  C5a C    10.2644  -19.0702
            15  O5x O    11.4584  -21.1774
            16  O5a O    10.2644  -20.4751
            17  C1c C     9.0449  -18.3727
            18  C8y C     7.8526  -19.0679
            19  N1a N     9.0449  -16.9715
            20  C8x C     6.6390  -18.3673
            21  C8x C     5.4257  -19.0679
            22  C8x C     5.4257  -20.4692
            23  C8x C     6.6390  -21.1698
            24  C8x C     7.8526  -20.4692
            25  C1y C    27.3383  -18.8150
            26  C5x C    27.3383  -20.1792
            27  N1y N    28.7025  -20.1792
            28  C1y C    28.7025  -18.8150
            29  C1y C    29.9985  -20.5884
            30  C1z C    30.8170  -19.4971
            31  S2x S    29.9985  -18.4058
            32  C1a C    31.7719  -20.4520
            33  C1a C    31.7719  -18.5422
            34  C6a C    30.4759  -21.9526
            35  O0  O    31.8401  -21.9526 #-
            36  O6a O    29.6574  -23.0440
            37  N1b N    26.1788  -18.1329
            38  C5a C    25.0192  -18.8150
            39  O5x O    26.1788  -20.8613
            40  O5a O    25.0192  -20.1792
            41  C8y C    23.7915  -18.1329
            42  C8y C    23.7915  -16.7688
            43  O2x O    22.4940  -16.3472
            44  N5x N    21.6922  -17.4508
            45  C8y C    22.4940  -18.5545
            46  C8y C    22.4940  -21.1464
            47  C8y C    21.3191  -21.8248
            48  C8x C    21.3190  -23.1890
            49  C8x C    22.5004  -23.8710
            50  C8x C    23.6754  -23.1928
            51  C8y C    23.6754  -21.8286
            52  C1a C    24.8951  -15.9669
            53  X   Cl   20.1468  -21.1478
            54  X   Cl   24.8468  -21.1521
            55  Z   Na   33.4089  -22.0208 #+
            56  O0  O    33.6817  -23.7943
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   25  28 1
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   28  31 1
            35   30  32 1
            36   30  33 1
            37   29  34 1 #Down
            38   34  35 1
            39   34  36 2
            40   25  37 1 #Up
            41   37  38 1
            42   26  39 2
            43   38  40 2
            44   38  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 1
            48   44  45 2
            49   41  45 1
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   48  49 2
            54   49  50 1
            55   50  51 2
            56   46  51 1
            57   42  52 1
            58   47  53 1
            59   51  54 1


entry: D02137
name: --- - Dicloxacillin sodium (JP15/USP) - Dycill (TN)
formula: C19H16Cl2N3O5S. Na. H2O
activity: Antibacterial
remark: Same as: C13756 Therapeutic category: 6191
comment: Component of Combipenix (TN) penicillinase-resistant penicillin
kcf:
ATOM        32
            1   C1y C    12.1800  -22.4700
            2   C5x C    12.1800  -23.8700
            3   N1y N    13.5800  -23.8700
            4   C1y C    13.5800  -22.4700
            5   C1y C    14.9100  -24.2900
            6   C1z C    15.7500  -23.1700
            7   S2x S    14.9100  -22.0500
            8   C1a C    16.7300  -24.1500
            9   C1a C    16.7300  -22.1900
            10  C6a C    15.4000  -25.6900
            11  O0  O    16.8000  -25.6900 #-
            12  O6a O    14.5600  -26.8100
            13  N1b N    10.9900  -21.7700
            14  C5a C     9.8000  -22.4700
            15  O5x O    10.9900  -24.5700
            16  O5a O     9.8000  -23.8700
            17  C8y C     8.5400  -21.7700
            18  C8y C     8.5400  -20.3700
            19  O2x O     7.2085  -19.9374
            20  N5x N     6.3856  -21.0700
            21  C8y C     7.2085  -22.2026
            22  C8y C     7.2085  -24.8626
            23  C8y C     6.0027  -25.5588
            24  C8x C     6.0026  -26.9588
            25  C8x C     7.2150  -27.6588
            26  C8x C     8.4209  -26.9627
            27  C8y C     8.4209  -25.5627
            28  C1a C     9.6726  -19.5471
            29  X   Cl    4.7996  -24.8640
            30  X   Cl    9.6230  -24.8685
            31  Z   Na   18.4100  -25.7600 #+
            32  O0  O    18.6900  -27.5800
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1


entry: D02138
name: --- - Colistin sulfate (JP15/USP) - Coly-Mycin S
formula: (C52H97N16O13R)2. 5H2SO4
activity: Antibacterial
remark: Same as: C13768 Therapeutic category: 2639
comment: Component of Coly-mycin S (TN), Colimy foam (TN) Colistin A (R = -CH3) Colistin B (R = -H)
kcf:
ATOM        189
            1   S4a S    43.7884  -14.0613
            2   O3c O    43.7884  -15.4667
            3   O1d O    45.1939  -14.0613
            4   O3c O    43.7884  -12.6557
            5   O1d O    42.3830  -14.0613
            6   C1c C    29.0933  -19.7038
            7   C1a C    30.3008  -20.4028
            8   O1a O    27.8786  -20.4028
            9   C1y C    25.4494  -11.7267
            10  N1x N    25.4494  -13.1319
            11  N1x N    27.8786  -11.7267
            12  C5x C    26.6711  -11.0275
            13  C5x C    30.3008  -11.7267
            14  C1y C    29.0933  -11.0275
            15  C1y C    32.7300  -11.7267
            16  N1x N    31.5153  -11.0275
            17  C5x C    24.2419  -13.8239
            18  C1y C    24.2419  -15.2222
            19  C1x C    25.4494  -15.9281
            20  C1x C    25.4494  -17.3264
            21  N1x N    26.6711  -18.0184
            22  C5x C    27.8786  -17.3264
            23  C1y C    29.0933  -18.0184
            24  N1x N    30.3008  -17.3264
            25  C5x C    31.5153  -18.0184
            26  C1y C    32.7300  -17.3264
            27  O5x O    26.6711   -9.6294
            28  C1c C    35.1522  -11.7267
            29  C1b C    33.9376  -11.0275
            30  C1b C    29.0933   -9.3494
            31  C5x C    32.7300  -13.1319
            32  C1a C    36.3666  -11.0275
            33  C1a C    35.1522  -13.1319
            34  O5x O    31.5153  -13.8239
            35  C1c C    30.3008   -8.6503
            36  C1a C    31.5648   -9.3494
            37  C1a C    30.3008   -7.2098
            38  O5x O    30.3008  -13.1319
            39  C1b C    24.2419  -11.0275
            40  O5x O    23.0274  -13.1319
            41  N1b N    23.0274  -15.9281
            42  O5x O    27.8786  -15.9281
            43  O5x O    31.5153  -19.4238
            44  N1x N    32.7300  -15.9281
            45  C5x C    34.1281  -15.9281
            46  N1x N    33.9376  -13.8239
            47  C1y C    34.8271  -14.7560
            48  C1b C    36.2253  -14.7560
            49  C1b C    33.9376  -18.0184
            50  C1b C    33.9376  -19.4238
            51  N1a N    35.1522  -20.1228
            52  C1b C    24.2419   -9.6294
            53  N1a N    23.0274   -8.9303
            54  C5a C    21.8198  -15.2222
            55  C1c C    20.6053  -15.9281
            56  N1b N    19.3978  -15.2222
            57  C5a C    18.1831  -15.9281
            58  C1c C    16.9615  -15.2222
            59  N1b N    15.7541  -15.9281
            60  C5a C    14.5394  -15.2222
            61  C1c C    13.3319  -15.9281
            62  N1b N    12.1172  -15.2222
            63  C5a C    10.9098  -15.9281
            64  C1b C     9.6951  -15.2222
            65  C1b C     8.4876  -15.9281
            66  C1b C     7.2660  -15.2222
            67  C1b C     6.0515  -15.9281
            68  C1c C     4.8439  -15.2222
            69  C1b C     3.6292  -15.9281
            70  R   R     2.4217  -15.2222
            71  O5a O    21.8198  -13.8239
            72  C1b C    20.6053  -17.3264
            73  O5a O    18.1831  -17.3264
            74  C1c C    16.9615  -13.4739
            75  C1a C    15.7541  -12.7819
            76  O1a O    18.1831  -12.7819
            77  O5a O    14.5394  -13.8239
            78  C1b C    13.3319  -17.3264
            79  O5a O    10.9098  -17.3264
            80  C1a C     4.8439  -13.8239
            81  C1b C    19.3978  -18.0184
            82  N1a N    19.3978  -19.4238
            83  C1b C    12.1172  -18.0184
            84  N1a N    12.1172  -19.4238
            85  O5x O    34.8271  -17.1357
            86  C1b C    36.9404  -15.9936
            87  N1a N    38.3596  -15.9936
            88  S4a S    43.7884  -14.0613
            89  O3c O    43.7884  -15.4667
            90  O1d O    45.1939  -14.0613
            91  O3c O    43.7884  -12.6557
            92  O1d O    42.3830  -14.0613
            93  S4a S    43.7884  -14.0613
            94  O3c O    43.7884  -15.4667
            95  O1d O    45.1939  -14.0613
            96  O3c O    43.7884  -12.6557
            97  O1d O    42.3830  -14.0613
            98  S4a S    43.7884  -14.0613
            99  O3c O    43.7884  -15.4667
            100 O1d O    45.1939  -14.0613
            101 O3c O    43.7884  -12.6557
            102 O1d O    42.3830  -14.0613
            103 S4a S    43.7884  -14.0613
            104 O3c O    43.7884  -15.4667
            105 O1d O    45.1939  -14.0613
            106 O3c O    43.7884  -12.6557
            107 O1d O    42.3830  -14.0613
            108 C1c C    29.0933  -19.7038
            109 C1a C    30.3008  -20.4028
            110 O1a O    27.8786  -20.4028
            111 C1y C    29.0933  -18.0184
            112 C5x C    27.8786  -17.3264
            113 O5x O    27.8786  -15.9281
            114 N1x N    26.6711  -18.0184
            115 C1x C    25.4494  -17.3264
            116 C1x C    25.4494  -15.9281
            117 C1y C    24.2419  -15.2222
            118 N1b N    23.0274  -15.9281
            119 C5a C    21.8198  -15.2222
            120 C1c C    20.6053  -15.9281
            121 N1b N    19.3978  -15.2222
            122 C5a C    18.1831  -15.9281
            123 C1c C    16.9615  -15.2222
            124 N1b N    15.7541  -15.9281
            125 C5a C    14.5394  -15.2222
            126 C1c C    13.3319  -15.9281
            127 N1b N    12.1172  -15.2222
            128 C5a C    10.9098  -15.9281
            129 C1b C     9.6951  -15.2222
            130 C1b C     8.4876  -15.9281
            131 C1b C     7.2660  -15.2222
            132 C1b C     6.0515  -15.9281
            133 C1c C     4.8439  -15.2222
            134 C1b C     3.6292  -15.9281
            135 R   R     2.4217  -15.2222
            136 C1a C     4.8439  -13.8239
            137 O5a O    10.9098  -17.3264
            138 C1b C    13.3319  -17.3264
            139 C1b C    12.1172  -18.0184
            140 N1a N    12.1172  -19.4238
            141 O5a O    14.5394  -13.8239
            142 C1c C    16.9615  -13.4739
            143 C1a C    15.7541  -12.7819
            144 O1a O    18.1831  -12.7819
            145 O5a O    18.1831  -17.3264
            146 C1b C    20.6053  -17.3264
            147 C1b C    19.3978  -18.0184
            148 N1a N    19.3978  -19.4238
            149 O5a O    21.8198  -13.8239
            150 C5x C    24.2419  -13.8239
            151 O5x O    23.0274  -13.1319
            152 N1x N    25.4494  -13.1319
            153 C1y C    25.4494  -11.7267
            154 C1b C    24.2419  -11.0275
            155 C1b C    24.2419   -9.6294
            156 N1a N    23.0274   -8.9303
            157 C5x C    26.6711  -11.0275
            158 O5x O    26.6711   -9.6294
            159 N1x N    27.8786  -11.7267
            160 C1y C    29.0933  -11.0275
            161 C1b C    29.0933   -9.3494
            162 C1c C    30.3008   -8.6503
            163 C1a C    31.5648   -9.3494
            164 C1a C    30.3008   -7.2098
            165 C5x C    30.3008  -11.7267
            166 O5x O    30.3008  -13.1319
            167 N1x N    31.5153  -11.0275
            168 C1y C    32.7300  -11.7267
            169 C1b C    33.9376  -11.0275
            170 C1c C    35.1522  -11.7267
            171 C1a C    36.3666  -11.0275
            172 C1a C    35.1522  -13.1319
            173 C5x C    32.7300  -13.1319
            174 O5x O    31.5153  -13.8239
            175 N1x N    33.9376  -13.8239
            176 C1y C    34.8271  -14.7560
            177 C5x C    34.1281  -15.9281
            178 N1x N    32.7300  -15.9281
            179 C1y C    32.7300  -17.3264
            180 C5x C    31.5153  -18.0184
            181 N1x N    30.3008  -17.3264
            182 O5x O    31.5153  -19.4238
            183 C1b C    33.9376  -18.0184
            184 C1b C    33.9376  -19.4238
            185 N1a N    35.1522  -20.1228
            186 O5x O    34.8271  -17.1357
            187 C1b C    36.2253  -14.7560
            188 C1b C    36.9404  -15.9936
            189 N1a N    38.3596  -15.9936
BOND        184
            1     1   2 2
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5    88  89 2
            6    88  90 1
            7    88  91 2
            8    88  92 1
            9    93  94 2
            10   93  95 1
            11   93  96 2
            12   93  97 1
            13   98  99 2
            14   98 100 1
            15   98 101 2
            16   98 102 1
            17  103 104 2
            18  103 105 1
            19  103 106 2
            20  103 107 1
            21    6   7 1
            22    6   8 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   12  27 2
            28   28  29 1
            29   15  29 1
            30   14  30 1
            31   15  31 1
            32   28  32 1
            33   28  33 1
            34   31  34 2
            35   30  35 1
            36   35  36 1
            37   35  37 1
            38   13  38 2
            39    9  39 1
            40   17  40 2
            41   18  41 1
            42   22  42 2
            43   25  43 2
            44   26  44 1
            45   44  45 1
            46   31  46 1
            47   45  47 1
            48   46  47 1
            49   47  48 1
            50   26  49 1
            51   49  50 1
            52   50  51 1
            53   39  52 1
            54   52  53 1
            55   41  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   54  71 2
            73   55  72 1
            74   57  73 2
            75   58  74 1
            76   74  75 1
            77   74  76 1
            78   60  77 2
            79   61  78 1
            80   63  79 2
            81   68  80 1
            82   72  81 1
            83   81  82 1
            84   78  83 1
            85   83  84 1
            86   45  85 2
            87    9  10 1
            88   11  12 1
            89    9  12 1
            90   13  14 1
            91   11  14 1
            92   15  16 1
            93   13  16 1
            94   10  17 1
            95   17  18 1
            96   18  19 1
            97   19  20 1
            98   20  21 1
            99   21  22 1
            100   6  23 1
            101  48  86 1
            102  86  87 1
            103 108 109 1
            104 108 110 1
            105 112 111 1
            106 111 181 1
            107 181 180 1
            108 180 179 1
            109 157 158 2
            110 170 169 1
            111 168 169 1
            112 160 161 1
            113 168 173 1
            114 170 171 1
            115 170 172 1
            116 173 174 2
            117 161 162 1
            118 162 163 1
            119 162 164 1
            120 165 166 2
            121 153 154 1
            122 150 151 2
            123 117 118 1
            124 112 113 2
            125 180 182 2
            126 179 178 1
            127 178 177 1
            128 173 175 1
            129 177 176 1
            130 175 176 1
            131 176 187 1
            132 179 183 1
            133 183 184 1
            134 184 185 1
            135 154 155 1
            136 155 156 1
            137 118 119 1
            138 119 120 1
            139 120 121 1
            140 121 122 1
            141 122 123 1
            142 123 124 1
            143 124 125 1
            144 125 126 1
            145 126 127 1
            146 127 128 1
            147 128 129 1
            148 129 130 1
            149 130 131 1
            150 131 132 1
            151 132 133 1
            152 133 134 1
            153 134 135 1
            154 119 149 2
            155 120 146 1
            156 122 145 2
            157 123 142 1
            158 142 143 1
            159 142 144 1
            160 125 141 2
            161 126 138 1
            162 128 137 2
            163 133 136 1
            164 146 147 1
            165 147 148 1
            166 138 139 1
            167 139 140 1
            168 177 186 2
            169 153 152 1
            170 159 157 1
            171 153 157 1
            172 165 160 1
            173 159 160 1
            174 168 167 1
            175 165 167 1
            176 152 150 1
            177 150 117 1
            178 117 116 1
            179 116 115 1
            180 115 114 1
            181 114 112 1
            182 108 111 1
            183 187 188 1
            184 188 189 1


entry: D02139
formula: C52H97N16O13R. 2H2SO4. C23H46N6O13. C32H55N4O. C23H32O6. Br
remark: Therapeutic category: 6125
name:
--- 
- Hydrocortisone acetate - fradiomycin sulfate - colistin sulfate - thonzonium bromide mixt
- Coly-Mycin S (TN)

comment:
Mixture of Hydrocortisone acetate [DR:D00165], Fradiomycin sulfate [DR:D01618], Colistin sulfate [DR:D02138] and Thonzonium bromide [DR:D02140]

kcf:
ATOM        201
            1   C8x C     6.6385  -13.0698
            2   C8y C     6.6385  -11.6707
            3   C8x C     7.8512  -10.9710
            4   C8x C     9.0639  -11.6707
            5   C8y C     9.0639  -13.0698
            6   C8x C     7.8512  -13.7695
            7   C1b C    10.2767  -13.7695
            8   N1c N    11.4894  -13.0698
            9   C1b C    12.7021  -13.7695
            10  C1b C    13.9148  -13.0698
            11  N1d N    15.1275  -13.7695 #+
            12  C1b C    16.3402  -13.0698
            13  C1b C    17.5529  -13.7695
            14  C1b C    18.7656  -13.0698
            15  C1b C    19.9783  -13.7695
            16  C1b C    21.1910  -13.0698
            17  C1b C    22.4036  -13.7695
            18  C1b C    23.6163  -13.0698
            19  C1b C    24.8291  -13.7695
            20  C1b C    26.0417  -13.0698
            21  C1b C    27.2544  -13.7695
            22  C1b C    28.4671  -13.0698
            23  C1b C    29.6798  -13.7695
            24  C1b C    30.8925  -13.0698
            25  C1b C    32.1052  -13.7695
            26  C1b C    33.3179  -13.0698
            27  C1a C    34.5306  -13.7695
            28  C8y C    11.4894  -11.6707
            29  N5x N    10.2767  -10.9710
            30  C8x C    10.2767   -9.5718
            31  C8x C    11.4894   -8.8721
            32  C8x C    12.7021   -9.5718
            33  N5x N    12.7021  -10.9710
            34  C1a C    15.1275  -15.1688
            35  O2a O     5.4258  -10.9710
            36  C1a C     4.2132  -11.6707
            37  C1a C    15.5006  -12.4169
            38  X   Br   16.6600  -10.9667 #-
            39  C1z C    47.7929  -25.4821
            40  C1y C    47.7929  -26.8826
            41  C1z C    49.0067  -24.8286
            42  C1x C    46.6259  -24.8286
            43  C1a C    47.7929  -24.1750
            44  C1y C    46.6259  -27.5829
            45  C1x C    50.1738  -26.8826
            46  C1x C    50.1738  -25.4821
            47  C5a C    49.0067  -23.4748
            48  O1a O    50.3605  -24.8286
            49  C1y C    45.4589  -25.4355
            50  C1y C    45.4589  -26.6959
            51  C1x C    46.6259  -28.9367
            52  C1b C    50.3138  -22.7278
            53  O5a O    47.8396  -22.7745
            54  O1a O    44.2451  -24.8753
            55  C1z C    44.2451  -27.5829
            56  C1x C    45.4122  -29.6369
            57  O7a O    51.6676  -23.5215
            58  C2y C    44.2451  -28.9367
            59  C1x C    43.0781  -26.9293
            60  C1a C    44.2918  -26.1824
            61  C7a C    52.9281  -22.8679
            62  C2x C    43.0781  -29.6369
            63  C1x C    41.9109  -27.5829
            64  C1a C    54.0485  -23.4281
            65  O7a O    52.9281  -21.5608
            66  C5x C    41.9109  -28.9367
            67  O5x O    40.7438  -29.6369
            68  C1y C    49.5914   -8.5947
            69  C1y C    49.5914   -9.9470
            70  O2a O    47.5396   -7.6620
            71  C1y C    50.7106   -7.9884
            72  O2a O    48.7987  -11.7656
            73  C1y C    50.7106  -10.5998
            74  C1y C    45.5812   -8.6413
            75  C1x C    51.8764   -8.5947
            76  N1a N    50.7106   -6.6361
            77  C1y C    47.4464  -13.3043
            78  C1y C    51.8764   -9.9470
            79  O1a O    50.7106  -11.9521
            80  O2x O    44.4154   -7.9884
            81  C1y C    45.5812   -9.9936
            82  C1y C    47.0733  -14.5635
            83  O2x O    46.3738  -12.5117
            84  N1a N    52.9955  -10.5998
            85  C1y C    43.2962   -8.6413
            86  C1y C    44.4154  -10.6464
            87  N1a N    46.7003  -10.6464
            88  C1y C    45.7677  -14.5635
            89  O1a O    47.8660  -15.6360
            90  C1y C    45.3480  -13.3043
            91  C1y C    43.2962   -9.9936
            92  C1b C    42.1304   -7.9884
            93  O1a O    44.4154  -11.9521
            94  O2a O    44.9284  -15.8226
            95  C1b C    44.0890  -12.8848
            96  O1a O    42.1304  -10.6464
            97  N1a N    42.1304   -6.6828
            98  C1y C    43.5294  -16.4754
            99  O1a O    43.1097  -13.7708
            100 O2x O    42.3635  -15.8226
            101 C1y C    43.5294  -17.7811
            102 C1y C    41.2444  -16.4754
            103 C1y C    42.3635  -18.4339
            104 N1a N    44.6486  -18.4339
            105 C1y C    41.2444  -17.7811
            106 C1b C    40.0786  -15.8226
            107 O1a O    42.3635  -19.7396
            108 O1a O    40.0786  -18.4339
            109 N1a N    39.0993  -16.6619
            110 S4a S    52.9199  -17.2200
            111 O1d O    51.5199  -17.2200
            112 O1d O    54.3199  -17.2200
            113 O3c O    52.9199  -15.8200
            114 O3c O    52.9199  -18.6200
            115 C1y C    27.1604  -23.3792
            116 N1x N    27.1604  -24.7789
            117 N1x N    29.5866  -23.3792
            118 C5x C    28.3735  -22.6794
            119 C5x C    32.0128  -23.3792
            120 C1y C    30.7997  -22.6794
            121 C1y C    34.4390  -23.3792
            122 N1x N    33.2259  -22.6794
            123 C5x C    25.9473  -25.4788
            124 C1y C    25.9473  -26.8785
            125 C1x C    27.1604  -27.5784
            126 C1x C    27.1604  -28.9781
            127 N1x N    28.3735  -29.6780
            128 C5x C    29.5866  -28.9781
            129 C1y C    30.7997  -29.6780
            130 N1x N    32.0128  -28.9781
            131 C5x C    33.2259  -29.6780
            132 C1y C    34.4390  -28.9781
            133 O5x O    28.3735  -21.2796
            134 C1c C    36.8651  -23.3792
            135 C1b C    35.6520  -22.6794
            136 C1b C    30.7997  -21.2796
            137 C5x C    34.4390  -24.7789
            138 C1a C    38.0782  -22.6794
            139 C1a C    36.8651  -24.7789
            140 O5x O    33.2259  -25.4788
            141 C1c C    32.0128  -20.5798
            142 C1a C    33.2725  -21.2796
            143 C1a C    32.0128  -19.1334
            144 O5x O    32.0128  -24.7789
            145 C1b C    25.9473  -22.6794
            146 O5x O    24.7343  -24.7789
            147 N1b N    24.7343  -27.5784
            148 O5x O    29.5866  -27.5784
            149 C1c C    30.7997  -31.0777
            150 O1a O    32.0128  -31.7776
            151 C1a C    29.5866  -31.7776
            152 O5x O    33.2259  -31.0777
            153 N1x N    34.4390  -27.5784
            154 C5x C    35.8387  -27.5784
            155 N1x N    35.6520  -25.4788
            156 C1y C    36.5385  -26.4120
            157 C1b C    37.9383  -26.4120
            158 C1b C    38.6381  -25.1989
            159 N1a N    40.0845  -25.1989
            160 C1b C    35.6520  -29.6780
            161 C1b C    35.6520  -31.0777
            162 N1a N    36.8651  -31.7776
            163 C1b C    25.9473  -21.2796
            164 N1a N    24.7343  -20.5798
            165 C5a C    23.5212  -26.8785
            166 C1c C    22.3081  -27.5784
            167 N1b N    21.0950  -26.8785
            168 C5a C    19.8819  -27.5784
            169 C1c C    18.6688  -26.8785
            170 N1b N    17.4557  -27.5784
            171 C5a C    16.2426  -26.8785
            172 C1c C    15.0294  -27.5784
            173 N1b N    13.8163  -26.8785
            174 C5a C    12.6032  -27.5784
            175 C1b C    11.3901  -26.8785
            176 C1b C    10.1770  -27.5784
            177 C1b C     8.9639  -26.8785
            178 C1b C     7.7508  -27.5784
            179 C1c C     6.5377  -26.8785
            180 C1b C     5.3246  -27.5784
            181 R   R     4.1116  -26.8785
            182 O5a O    23.5212  -25.4788
            183 C1b C    22.3081  -28.9781
            184 O5a O    19.8819  -28.9781
            185 C1c C    18.6688  -25.4788
            186 C1a C    17.4557  -24.7789
            187 O1a O    19.8819  -24.7789
            188 O5a O    16.2426  -25.4788
            189 C1b C    15.0294  -28.9781
            190 O5a O    12.6032  -28.9781
            191 C1a C     6.5377  -25.4788
            192 C1b C    21.0950  -29.6780
            193 N1a N    21.0950  -31.0777
            194 C1b C    13.8163  -29.6780
            195 N1a N    13.8163  -31.0777
            196 O5x O    36.5385  -28.7915
            197 S4a S     6.6266  -21.5134
            198 O3c O     6.6266  -22.9134
            199 O1d O     8.0266  -21.5134
            200 O3c O     6.6266  -20.1134
            201 O1d O     5.2266  -21.5134
BOND        205
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28    8  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   28  33 1
            35   11  34 1
            36    2  35 1
            37   35  36 1
            38   11  37 1
            39   39  40 1
            40   39  41 1
            41   39  42 1
            42   39  43 1 #Up
            43   40  44 1
            44   40  45 1
            45   41  46 1
            46   41  47 1
            47   41  48 1 #Down
            48   42  49 1
            49   44  50 1
            50   44  51 1
            51   47  52 1
            52   47  53 2
            53   49  54 1 #Up
            54   50  55 1
            55   51  56 1
            56   52  57 1
            57   55  58 1
            58   55  59 1
            59   55  60 1 #Up
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   61  64 1
            64   61  65 2
            65   62  66 1
            66   66  67 2
            67   45  46 1
            68   49  50 1
            69   56  58 1
            70   63  66 1
            71   71  75 1
            72   71  76 1 #Up
            73   77  72 1 #Up
            74   73  78 1
            75   73  79 1 #Down
            76   74  80 1
            77   74  81 1
            78   77  82 1
            79   77  83 1
            80   78  84 1 #Up
            81   80  85 1
            82   81  86 1
            83   81  87 1 #Down
            84   82  88 1
            85   82  89 1 #Down
            86   83  90 1
            87   85  91 1
            88   85  92 1 #Up
            89   86  93 1 #Up
            90   88  94 1 #Down
            91   90  95 1 #Up
            92   91  96 1 #Down
            93   92  97 1
            94   98  94 1
            95   95  99 1
            96   98 100 1
            97   98 101 1
            98  100 102 1
            99  101 103 1
            100 101 104 1 #Down
            101 102 105 1
            102 102 106 1 #Down
            103 103 107 1 #Up
            104 105 108 1 #Down
            105 106 109 1
            106  75  78 1
            107  86  91 1
            108  88  90 1
            109 103 105 1
            110  68  69 1
            111  68  70 1 #Down
            112  68  71 1
            113  69  72 1 #Up
            114  69  73 1
            115  74  70 1 #Down
            116 110 111 1
            117 110 112 1
            118 110 113 2
            119 110 114 2
            120 115 116 1
            121 117 118 1
            122 115 118 1
            123 119 120 1
            124 117 120 1
            125 121 122 1
            126 119 122 1
            127 116 123 1
            128 123 124 1
            129 124 125 1
            130 125 126 1
            131 126 127 1
            132 127 128 1
            133 128 129 1
            134 129 130 1
            135 130 131 1
            136 131 132 1
            137 118 133 2
            138 134 135 1
            139 121 135 1
            140 120 136 1
            141 121 137 1
            142 134 138 1
            143 134 139 1
            144 137 140 2
            145 136 141 1
            146 141 142 1
            147 141 143 1
            148 119 144 2
            149 115 145 1
            150 123 146 2
            151 124 147 1
            152 128 148 2
            153 129 149 1
            154 149 150 1
            155 149 151 1
            156 131 152 2
            157 132 153 1
            158 153 154 1
            159 137 155 1
            160 154 156 1
            161 155 156 1
            162 156 157 1
            163 157 158 1
            164 158 159 1
            165 132 160 1
            166 160 161 1
            167 161 162 1
            168 145 163 1
            169 163 164 1
            170 147 165 1
            171 165 166 1
            172 166 167 1
            173 167 168 1
            174 168 169 1
            175 169 170 1
            176 170 171 1
            177 171 172 1
            178 172 173 1
            179 173 174 1
            180 174 175 1
            181 175 176 1
            182 176 177 1
            183 177 178 1
            184 178 179 1
            185 179 180 1
            186 180 181 1
            187 165 182 2
            188 166 183 1
            189 168 184 2
            190 169 185 1
            191 185 186 1
            192 185 187 1
            193 171 188 2
            194 172 189 1
            195 174 190 2
            196 179 191 1
            197 183 192 1
            198 192 193 1
            199 189 194 1
            200 194 195 1
            201 154 196 2
            202 197 198 2
            203 197 199 1
            204 197 200 2
            205 197 201 1


entry: D02140
name: --- - Thonzonium bromide (USAN) - Thonzide (TN)
formula: C32H55N4O. Br
activity: Detergent
comment: Component of Coly-mycin S (TN)
kcf:
ATOM        38
            1   C8x C    12.1989  -18.9634
            2   C8y C    12.1989  -17.5641
            3   C8x C    13.4117  -16.8645
            4   C8x C    14.6243  -17.5641
            5   C8y C    14.6243  -18.9634
            6   C8x C    13.4117  -19.6630
            7   C1b C    15.8370  -19.6630
            8   N1c N    17.0498  -18.9634
            9   C1b C    18.2624  -19.6630
            10  C1b C    19.4751  -18.9634
            11  N1d N    20.6878  -19.6630 #+
            12  C8y C    17.0498  -17.5641
            13  N5x N    15.8370  -16.8645
            14  C8x C    15.8370  -15.4652
            15  C8x C    17.0498  -14.7656
            16  C8x C    18.2624  -15.4652
            17  N5x N    18.2624  -16.8645
            18  O2a O    10.9862  -16.8645
            19  C1a C     9.7736  -17.5641
            20  C1b C    21.9208  -18.9502
            21  C1a C    20.6884  -21.0696
            22  C1a C    20.6878  -18.1930
            23  C1b C    23.2040  -19.6496
            24  C1b C    24.3817  -18.9687
            25  C1a C    26.4887  -19.6590
            26  X   Br   20.5470  -16.5845 #-
            27  C1b C    23.2040  -19.6496
            28  C1b C    24.3817  -18.9687
            29  C1b C    23.2040  -19.6496
            30  C1b C    24.3817  -18.9687
            31  C1b C    23.2040  -19.6496
            32  C1b C    24.3817  -18.9687
            33  C1b C    23.2040  -19.6496
            34  C1b C    24.3817  -18.9687
            35  C1b C    23.2040  -19.6496
            36  C1b C    24.3817  -18.9687
            37  C1b C    23.2040  -19.6496
            38  C1b C    24.3817  -18.9687
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    2  18 1
            20   18  19 1
            21   11  20 1
            22   11  21 1
            23   11  22 1
            24   20  23 1
            25   23  24 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  25 1


entry: D02142
name: --- - Teicoplanin (JP15/USAN) - Tagocid (TN)
formula: C58H42Cl2N7O18(R1)(R2)(R3)
activity: Antibacterial
remark: Same as: C15820 Therapeutic category: 6119 7290
comment:
Mixture of Teicoplanin A1, A2 and A3 Teicoplanin A1 (CAS 61036-63-3) (R1 = -H, R2 = -H, R3 = -H) Teicoplanin A2 (R1 = N-Acetyl-beta-D-glucosamine, R2 = N-R-beta-D-glucosamine, R3 = alpha-D-Mannose) [CPD:C13781] Teicoplanin A3 (R1 = -H, R2 = N-Acetyl-beta-D-glucosamine, R3 = alpha-D-Mannose or -H) [CPD:C15669]

kcf:
ATOM        88
            1   Z   R#   28.4900  -18.6900
            2   C8y C    36.8900  -18.0600
            3   C8y C    35.7000  -18.7600
            4   C8y C    38.0800  -18.6900
            5   O2a O    36.8900  -16.6600
            6   C8x C    35.7000  -20.1600
            7   O2x O    34.5100  -18.0600
            8   C8x C    38.0800  -20.0900
            9   O2x O    39.3400  -17.9900
            10  C8y C    36.9600  -20.7900
            11  C8y C    33.3200  -18.7600
            12  C8y C    40.5300  -18.6900
            13  C1y C    36.9600  -22.9600
            14  C8y C    33.3200  -20.1600
            15  C8x C    32.0600  -18.0600
            16  C8y C    41.7200  -17.9900
            17  C8x C    40.5300  -20.0200
            18  C5x C    35.8400  -23.6600
            19  N1x N    38.2200  -23.5900
            20  C8x C    32.1300  -20.8600
            21  X   Cl   34.5100  -20.8600
            22  C8x C    30.9400  -18.7600
            23  C8x C    42.9100  -18.6200
            24  X   Cl   41.7200  -16.5900
            25  C8x C    41.7900  -20.7200
            26  N1x N    34.5800  -22.9600
            27  O5x O    35.8400  -25.0600
            28  C5x C    39.4100  -22.8900
            29  C8y C    30.9400  -20.1600
            30  C8y C    42.9100  -20.0200
            31  C1y C    33.4600  -23.6600
            32  C1y C    40.6000  -23.5200
            33  O5x O    39.4100  -21.4900
            34  C1y C    29.7500  -20.9300
            35  C1x C    44.1700  -20.7200
            36  C8y C    33.4600  -25.0600
            37  C5x C    32.2000  -22.9600
            38  N1x N    41.7900  -22.8200
            39  C1y C    29.7500  -22.9600
            40  O2a O    28.4900  -20.2300
            41  C1y C    44.1700  -22.8200
            42  C8x C    32.2000  -25.7600
            43  C8x C    34.6500  -25.7600
            44  N1x N    31.0100  -23.6600
            45  C5x C    42.9800  -23.5200
            46  C5x C    28.5600  -23.7300
            47  C8y C    32.2000  -27.1600
            48  C8x C    34.6500  -27.1600
            49  O5x O    42.9800  -24.9200
            50  N1x N    28.5600  -25.0600
            51  O5x O    27.3000  -23.0300
            52  C8y C    31.0100  -27.8600
            53  C8y C    33.4600  -27.8600
            54  C1y C    29.8200  -25.7600
            55  C8y C    29.8200  -27.1600
            56  C8y C    31.0100  -29.2600
            57  O1a O    33.4600  -29.2600
            58  C6a C    27.5100  -27.1600
            59  C8x C    28.7000  -27.8600
            60  C8x C    29.8900  -29.9600
            61  O2a O    32.2700  -29.9600
            62  O6a O    26.1100  -27.1600
            63  O6a O    27.5100  -28.5600
            64  C8y C    28.7000  -29.2600
            65  O1a O    27.4400  -30.0300
            66  Z   R#   32.2700  -31.3600
            67  C8y C    40.6000  -24.9200
            68  C8x C    39.4100  -25.6200
            69  C8y C    39.4100  -27.0200
            70  C8x C    40.6000  -27.7200
            71  C8y C    41.7900  -27.0200
            72  C8x C    41.7900  -25.6200
            73  O1a O    38.2200  -27.7200
            74  Z   R#   35.0000  -15.9600
            75  O5x O    32.2000  -21.5600
            76  O2x O    43.0053  -27.7151
            77  C8y C    43.0111  -29.1197
            78  C8y C    41.7785  -29.8386
            79  C8x C    41.7846  -31.2385
            80  C8x C    43.0001  -31.9332
            81  C8y C    44.2328  -31.2143
            82  C8x C    44.2266  -29.8143
            83  O1a O    40.5638  -29.1444
            84  C1y C    45.4562  -31.9135
            85  C5x C    46.6431  -31.2211
            86  O5x O    47.8407  -31.9056
            87  N1x N    46.6453  -23.5151
            88  N1a N    45.4625  -33.3196
BOND        98
            1    13  18 1
            2    13  19 1 #Up
            3    14  20 2
            4    14  21 1
            5    15  22 1
            6    16  23 2
            7    16  24 1
            8    17  25 1
            9    18  26 1
            10   18  27 2
            11   19  28 1
            12   20  29 1
            13   23  30 1
            14   31  26 1 #Down
            15   28  32 1
            16   28  33 2
            17   29  34 1
            18   30  35 1
            19   31  36 1
            20   31  37 1
            21   32  38 1 #Up
            22   34  39 1
            23   34  40 1 #Down
            24   35  41 1
            25   36  42 1
            26   36  43 2
            27   37  44 1
            28   38  45 1
            29   39  46 1
            30   42  47 2
            31   43  48 1
            32   45  49 2
            33   46  50 1
            34   46  51 2
            35   47  52 1
            36   47  53 1
            37   54  50 1
            38   52  55 2
            39   52  56 1
            40   53  57 1
            41   54  58 1 #Up
            42   55  59 1
            43   56  60 2
            44   56  61 1
            45   58  62 1
            46   58  63 2
            47   59  64 2
            48   64  65 1
            49    8  10 2
            50   22  29 2
            51   25  30 2
            52   39  44 1 #Down
            53   41  45 1
            54   48  53 2
            55   54  55 1
            56   60  64 1
            57   66  61 1 #Up
            58    2   3 1
            59    2   4 2
            60    2   5 1
            61   32  67 1
            62    3   6 2
            63    3   7 1
            64    4   8 1
            65    4   9 1
            66   67  68 2
            67   68  69 1
            68   69  70 2
            69   70  71 1
            70   71  72 2
            71   72  67 1
            72    6  10 1
            73   69  73 1
            74    7  11 1
            75    9  12 1
            76   10  13 1
            77   11  14 1
            78   11  15 2
            79   12  16 1
            80   12  17 2
            81    5  74 1
            82   37  75 2
            83    1  40 1 #Up
            84   71  76 1
            85   76  77 1
            86   77  78 2
            87   78  79 1
            88   79  80 2
            89   80  81 1
            90   81  82 2
            91   77  82 1
            92   78  83 1
            93   81  84 1
            94   84  85 1
            95   85  86 2
            96   41  87 1 #Up
            97   84  88 1 #Down
            98   87  85 1


entry: D02144
name: --- - Oxytetracycline hydrochloride - polymixin B sulfate mixt - Terramycin ophthalmic (TN)
formula: C55H95N16O13R. C22H25N2O9. xH2SO4. Cl
remark: Therapeutic category: 2639
comment:
Mixture of Polymyxin B sulfate [DR:D01066] and Oxytetracycline hydrochloride [DR:D01596] Target of Oxytetracycline hydrochloride is 30 S ribosomal subunit Target of Polymixin B sulfate is protein kinase C (PKC)

kcf:
ATOM        124
            1   N1x N    10.2370  -16.2441
            2   C1y C     9.5687  -12.6335
            3   C5x C    10.2623  -12.2374
            4   O5x O    10.2577  -11.4499
            5   N1x N     8.8682  -12.2410
            6   C1y C    13.7257  -15.8957
            7   N1x N    12.3321  -15.8883
            8   C1y C    11.6287  -16.2783
            9   C5x C    10.9362  -15.8808
            10  O5x O    10.9335  -15.2266
            11  C5x C    13.0288  -16.2860
            12  O5x O    13.0266  -17.0776
            13  N1x N    13.7208  -15.1042
            14  C5x C    14.4244  -14.7082
            15  O5x O    15.1247  -15.0956
            16  C1y C    14.3904  -12.7832
            17  N1x N    10.9666  -12.6292
            18  C1y C    11.6667  -12.2292
            19  C5x C    12.3625  -12.6250
            20  O5x O    12.3458  -13.4125
            21  N1x N    13.0625  -12.2291
            22  C1b C    15.0630  -12.3445
            23  C1c C    15.7869  -12.6956
            24  C1a C    16.4595  -12.2568
            25  C1a C    15.8007  -13.4812
            26  C1b C    11.6649  -11.4416
            27  C8y C    12.3617  -11.0443
            28  C8x C    13.0603  -11.4403
            29  C8x C    13.7571  -11.0430
            30  C8x C    13.7553  -10.2554
            31  C8x C    13.0566   -9.8612
            32  C8x C    12.3556  -10.2586
            33  C1b C    14.4320  -16.2913
            34  C1b C    14.4322  -17.0788
            35  N1a N    15.1302  -17.4703
            36  C1b C    11.6195  -17.0741
            37  C1b C    10.9193  -17.4615
            38  N1a N    10.9143  -18.2531
            39  C1b C     9.5711  -13.4210
            40  C1b C    10.2700  -13.8190
            41  N1a N    10.9750  -13.4586
            42  C1y C     9.5480  -15.8158
            43  C1c C     9.5812  -15.0331
            44  C5x C     8.8343  -16.1867
            45  N1x N     8.1536  -15.7625
            46  O5x O     8.8011  -16.9735
            47  C1x C     8.1826  -14.9798
            48  C1a C    10.2992  -14.6621
            49  O1a O     8.9006  -14.6089
            50  C1x C     7.5019  -14.5515
            51  C5x C     7.9333  -12.2375
            52  O5x O     7.5780  -11.5546
            53  C1y C     7.5261  -12.9585
            54  N1b N     6.8083  -12.5459
            55  C5a C     6.1125  -12.9417
            56  C1c C     5.4166  -12.5459
            57  O5a O     6.1125  -13.7250
            58  N1b N     4.7141  -12.9408
            59  C5a C     4.0169  -12.5442
            60  C1b C     5.4176  -11.7541
            61  C1b C     6.1160  -11.3634
            62  N1a N     6.1169  -10.5759
            63  O5a O     4.0178  -11.7524
            64  C1c C     3.3186  -12.9391
            65  N1b N     2.6130  -12.5424
            66  C1c C     3.3176  -13.7224
            67  O1a O     4.0149  -14.1191
            68  C1a C     2.6068  -14.1174
            69  C5a C     1.9105  -12.9374
            70  C1c C     1.2173  -12.5449
            71  O5a O     1.9095  -13.7207
            72  N1b N     0.5106  -12.9357
            73  C5a C    -0.1866  -12.5432
            74  C1b C    -0.8849  -12.9340
            75  C1b C     1.2183  -11.7490
            76  C1b C     1.9166  -11.3582
            77  N1a N     1.9176  -10.5665
            78  O5a O    -0.1856  -11.7473
            79  C1b C    -1.5905  -12.5373
            80  C1b C    -2.2889  -12.9323
            81  C1b C    -2.9862  -12.5356
            82  C1c C    -3.6886  -12.9305
            83  C1b C    -4.3859  -12.5339
            84  C1a C    -3.6896  -13.7139
            85  R   R    -5.0843  -12.9288
            86  S4a S    -0.8124  -17.1482
            87  O1d O    -1.6490  -17.1482
            88  O1d O     0.0201  -17.1482
            89  O3c O    -0.8158  -16.3289
            90  O3c O    -0.8158  -17.9639
            91  C8x C    -0.7917   -7.2583
            92  C8x C    -0.7917   -8.0958
            93  C8y C    -0.0671   -8.5125
            94  C8x C    -0.0671   -6.8375
            95  C8y C     0.6574   -7.2583
            96  C8y C     0.6538   -8.0958
            97  C5x C     1.3790   -8.5156
            98  C1z C     1.3861   -6.8406
            99  C1y C     2.1071   -7.2644
            100 C2y C     2.0996   -8.0998
            101 C2y C     2.8210   -8.5218
            102 C1y C     2.8359   -6.8512
            103 C1y C     3.5573   -7.2773
            104 C1z C     3.5454   -8.1124
            105 C5x C     4.2601   -8.5382
            106 C2y C     4.9910   -8.1330
            107 C2y C     5.0028   -7.2979
            108 C1y C     4.2839   -6.8680
            109 O5x O     1.3774   -9.3531
            110 O5x O     4.2482   -9.3756
            111 O1a O    -0.0652   -9.3500
            112 O1a O     2.8148   -9.3593
            113 O1a O     2.8434   -6.0137
            114 N1c N     4.2958   -6.0306 #+
            115 C1a C     5.0287   -5.6243
            116 C1a C     3.5791   -5.6037
            117 O1a O     5.7357   -6.8875
            118 C5a C     5.7078   -8.5600
            119 N1a N     5.6959   -9.4015
            120 O5a O     6.4406   -8.1536
            121 O1a O     0.6542   -6.4208
            122 O1a O     3.5333   -8.8250
            123 C1a C     1.5999   -6.0250
            124 X   Cl    8.4375   -6.7209 #-
BOND        126
            1    40  41 1
            2    82  84 1
            3    11  12 2
            4    83  85 1
            5     1  42 1
            6    16  22 1 #Up
            7    42  43 1 #Down
            8    11   6 1
            9    42  44 1
            10   22  23 1
            11   44  45 1
            12    3   2 1
            13   44  46 2
            14   23  24 1
            15   45  47 1
            16    6  13 1
            17   43  48 1
            18   43  49 1 #Down
            19   23  25 1
            20   47  50 1
            21   53  50 1 #Down
            22   18  26 1 #Down
            23    5  51 1
            24   13  14 1
            25   51  52 2
            26   26  27 1
            27   51  53 1
            28    2   5 1
            29   53  54 1
            30   14  15 2
            31   54  55 1
            32    7   8 1
            33   55  56 1
            34    8   9 1
            35   55  57 2
            36    9  10 2
            37   56  58 1
            38   27  28 2
            39   58  59 1
            40   28  29 1
            41   56  60 1 #Up
            42   29  30 2
            43   60  61 1
            44   30  31 1
            45   61  62 1
            46   31  32 2
            47   59  63 2
            48   32  27 1
            49   59  64 1
            50   64  65 1
            51   86  87 1
            52   86  88 1
            53   86  89 2
            54   86  90 2
            55    6  33 1 #Up
            56   64  66 1 #Down
            57    7  11 1
            58   66  67 1 #Down
            59   33  34 1
            60   66  68 1
            61    3   4 2
            62   65  69 1
            63   34  35 1
            64   69  70 1
            65   18  19 1
            66   69  71 2
            67    8  36 1 #Up
            68   70  72 1
            69   19  20 2
            70   72  73 1
            71   36  37 1
            72   73  74 1
            73   19  21 1
            74   70  75 1 #Up
            75   37  38 1
            76   75  76 1
            77   17   3 1
            78   76  77 1
            79    1   9 1
            80   73  78 2
            81   17  18 1
            82   74  79 1
            83    2  39 1 #Down
            84   79  80 1
            85   21  16 1
            86   80  81 1
            87   39  40 1
            88   81  82 1
            89   14  16 1
            90  104 105 1
            91  105 106 1
            92  106 107 2
            93  107 108 1
            94  108 103 1
            95   99  98 1
            96   97 109 2
            97   98  95 1
            98  105 110 2
            99   93  96 1
            100  93 111 1
            101  95  94 1
            102 101 112 1
            103  94  91 2
            104 102 113 1 #Down
            105 108 114 1 #Down
            106  99 100 1
            107 114 115 1
            108 100 101 2
            109 114 116 1
            110 104 101 1
            111 107 117 1
            112 103 102 1
            113 106 118 1
            114 102  99 1
            115 118 119 1
            116 118 120 2
            117  91  92 1
            118  98 121 1 #Up
            119  92  93 2
            120 104 122 1 #Down
            121  95  96 2
            122  96  97 1
            123  97 100 1
            124  98 123 1
            125 103 104 1
            126  82  83 1


entry: D02145
name: --- - Piperazine adipate (JP15) - Camin AP (TN)
formula: C6H10O4. C4H10N2
remark: Therapeutic category: 6428
kcf:
ATOM        16
            1   C1x C    12.9947  -18.5734
            2   C1x C    12.9947  -19.9729
            3   N1x N    14.2075  -17.8738
            4   N1x N    14.2075  -20.6727
            5   C1x C    15.4204  -18.5734
            6   C1x C    15.4204  -19.9729
            7   O6a O    18.0423  -19.5078
            8   C6a C    19.2590  -18.8059
            9   C1b C    20.4757  -19.5078
            10  C1b C    21.6456  -18.8059
            11  C1b C    22.8623  -19.5078
            12  C1b C    24.0790  -18.8059
            13  C6a C    25.2958  -19.5078
            14  O6a O    19.2590  -17.4020
            15  O6a O    25.2958  -20.9117
            16  O6a O    26.5125  -18.8059
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  14 2
            14   13  15 2
            15   13  16 1


entry: D02146
name: --- - Acetaminophen - codein phosphate mixt - Tylenol w/codeine (TN)
formula: 2H3PO4. (C18H21NO3)2. C8H9NO2. H2O
comment: Mixture of Codeine phosphate [DR:D02101] and Acetaminophen [DR:D00217]
kcf:
ATOM        66
            1   C1z C    18.3336  -19.3926
            2   C8y C    18.3278  -18.0819
            3   C1y C    19.4586  -20.0601
            4   C1y C    17.1154  -20.0425
            5   C1x C    19.4586  -18.7260
            6   C8y C    17.1854  -17.4260
            7   C8y C    19.4644  -17.4260
            8   C1y C    20.6082  -19.4042
            9   C2x C    19.4527  -21.3704
            10  O2x O    15.8737  -18.6445
            11  C1y C    17.1795  -21.3530
            12  C1x C    21.7390  -18.7425
            13  C8y C    17.1854  -16.1040
            14  C1x C    20.6139  -18.0878
            15  C8x C    19.4644  -16.1040
            16  N1y N    21.7506  -20.0718
            17  C2x C    18.3102  -22.0205
            18  O1a O    16.0313  -22.0146
            19  C8x C    18.3336  -15.4422
            20  O2a O    16.0429  -15.4422
            21  C1a C    23.0273  -19.7240
            22  C1a C    14.8934  -16.1040
            23  P1b P    29.0912  -20.5403
            24  O3b O    29.1541  -19.1440
            25  O1c O    29.1541  -21.9366
            26  O1c O    30.4875  -20.5403
            27  O1c O    27.6949  -20.5334
            28  O0  O    34.8847  -20.3716
            29  C8y C    30.1529  -14.7110
            30  C8x C    30.1529  -16.1106
            31  C8x C    28.9459  -14.0237
            32  N1b N    31.3598  -14.0237
            33  C8x C    28.9459  -16.8167
            34  C8x C    27.7333  -14.7110
            35  C5a C    32.5725  -14.7170
            36  C8y C    27.7333  -16.1106
            37  C1a C    33.7864  -14.0237
            38  O5a O    32.5666  -16.1106
            39  O1a O    26.5263  -16.8167
            40  C1z C    18.3336  -19.3926
            41  C1x C    19.4586  -18.7260
            42  C1x C    21.7390  -18.7425
            43  N1y N    21.7506  -20.0718
            44  C1y C    20.6082  -19.4042
            45  C1y C    19.4586  -20.0601
            46  C2x C    19.4527  -21.3704
            47  C2x C    18.3102  -22.0205
            48  C1y C    17.1795  -21.3530
            49  C1y C    17.1154  -20.0425
            50  O2x O    15.8737  -18.6445
            51  C8y C    17.1854  -17.4260
            52  C8y C    18.3278  -18.0819
            53  C8y C    19.4644  -17.4260
            54  C1x C    20.6139  -18.0878
            55  C8x C    19.4644  -16.1040
            56  C8x C    18.3336  -15.4422
            57  C8y C    17.1854  -16.1040
            58  O2a O    16.0429  -15.4422
            59  C1a C    14.8934  -16.1040
            60  O1a O    16.0313  -22.0146
            61  C1a C    23.0273  -19.7240
            62  P1b P    29.0912  -20.5403
            63  O3b O    29.1541  -19.1440
            64  O1c O    29.1541  -21.9366
            65  O1c O    30.4875  -20.5403
            66  O1c O    27.6949  -20.5334
BOND        71
            1    29  30 1
            2    29  31 2
            3    29  32 1
            4    30  33 2
            5    31  34 1
            6    32  35 1
            7    33  36 1
            8    35  37 1
            9    35  38 2
            10   36  39 1
            11   34  36 2
            12    1   5 1 #Up
            13    2   6 2
            14    2   7 1
            15    3   8 1
            16    3   9 1
            17    4  10 1 #Down
            18    4  11 1
            19    5  12 1
            20    6  13 1
            21    7  14 1
            22    7  15 2
            23    8  16 1 #Up
            24    9  17 2
            25   11  18 1 #Down
            26   13  19 2
            27   13  20 1
            28   16  21 1
            29   20  22 1
            30    6  10 1
            31    8  14 1
            32   11  17 1
            33   12  16 1
            34   15  19 1
            35    1   2 1
            36    1   3 1
            37    1   4 1
            38   40  41 1 #Up
            39   52  51 2
            40   52  53 1
            41   45  44 1
            42   45  46 1
            43   49  50 1 #Down
            44   49  48 1
            45   41  42 1
            46   51  57 1
            47   53  54 1
            48   53  55 2
            49   44  43 1 #Up
            50   46  47 2
            51   48  60 1 #Down
            52   57  56 2
            53   57  58 1
            54   43  61 1
            55   58  59 1
            56   51  50 1
            57   44  54 1
            58   48  47 1
            59   42  43 1
            60   55  56 1
            61   40  52 1
            62   40  45 1
            63   40  49 1
            64   23  24 2
            65   23  25 1
            66   23  26 1
            67   23  27 1
            68   62  63 2
            69   62  64 1
            70   62  65 1
            71   62  66 1


entry: D02147
name: --- - Albuterol (USP) - Proventil (TN)
formula: C13H21NO3
activity: Bronchodilator
remark: Therapeutic category: 2254
kcf:
ATOM        17
            1   C8y C    21.4900  -16.1700
            2   C8x C    20.3000  -16.8700
            3   C1c C    22.6800  -16.8700
            4   C8x C    21.4900  -14.7700
            5   C8y C    19.0400  -16.1700
            6   C1b C    23.9400  -16.1700
            7   O1a O    22.6800  -18.2700
            8   C8x C    20.3000  -14.0700
            9   C8y C    19.0400  -14.7700
            10  C1b C    17.8500  -16.8700
            11  N1b N    25.1300  -16.8700
            12  O1a O    17.8500  -14.0700
            13  O1a O    16.6600  -16.1700
            14  C1d C    26.3200  -16.1700
            15  C1a C    27.5800  -16.8700
            16  C1a C    26.3200  -14.7700
            17  C1a C    27.5324  -15.4700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1


entry: D02148
name: --- - Phenindamine tartrate (USAN) - Nolahist (TN)
formula: C19H19N. C4H6O6
remark: Therapeutic category: 4419
kcf:
ATOM        30
            1   C1y C    19.3072  -18.7602
            2   C2y C    20.3891  -17.8769
            3   C8y C    18.1373  -17.9880
            4   C8y C    19.3013  -20.1640
            5   C2y C    19.8978  -16.6425
            6   C1x C    21.7636  -18.1050
            7   C8y C    18.5057  -16.6427
            8   C8x C    16.7803  -18.3390
            9   C8x C    18.0787  -20.8599
            10  C8x C    20.5060  -20.8716
            11  C1x C    20.7869  -15.4905
            12  N1y N    22.6527  -17.0231
            13  C8x C    17.5231  -15.6427
            14  C8x C    15.7977  -17.3447
            15  C8x C    18.0670  -22.2637
            16  C8x C    20.5002  -22.2813
            17  C1x C    22.1614  -15.7187
            18  C1a C    24.0388  -17.2627
            19  C8x C    16.1721  -15.9993
            20  C8x C    19.2838  -22.9772
            21  O6a O    27.3220  -19.5758
            22  C6a C    28.5343  -18.8758
            23  C1c C    29.7466  -19.5758
            24  C1c C    30.9590  -18.8758
            25  C6a C    32.1714  -19.5758
            26  O6a O    28.5352  -17.4759
            27  O6a O    33.3864  -18.8742
            28  O6a O    32.1714  -20.9757
            29  O1a O    29.7465  -20.9757
            30  O1a O    30.9590  -17.4759
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 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20    5   7 1
            21   12  17 1
            22   14  19 1
            23   16  20 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   22  26 2
            29   25  27 1
            30   25  28 2
            31   23  29 1 #Up
            32   24  30 1 #Up


entry: D02149
name: --- - Epinephrine bitartrate (JAN/USP) - Asmatane mist (TN)
formula: C9H13NO3. C4H6O6
activity: Adrenergic [ophthalmic]
remark: Therapeutic category: 2710
comment: Component of Citanest (TN), Ora (TN)
kcf:
ATOM        23
            1   C8y C    16.7785  -17.0333
            2   C8x C    16.7785  -18.4291
            3   C8x C    15.5689  -16.3355
            4   C1c C    17.9882  -16.3355
            5   C8x C    15.5689  -19.1735
            6   C8y C    14.3592  -17.0333
            7   C1b C    19.1978  -17.0333
            8   O1a O    17.9882  -14.9397
            9   C8y C    14.3592  -18.4291
            10  N1b N    20.4074  -16.3355
            11  O1a O    13.1496  -19.1269
            12  O1a O    13.1496  -16.3355
            13  C1a C    21.6171  -17.0333
            14  O6a O    25.0833  -17.0100
            15  C6a C    26.2958  -16.3100
            16  C1c C    27.5082  -17.0100
            17  C1c C    28.7207  -16.3100
            18  C6a C    29.9332  -17.0100
            19  O6a O    31.1456  -16.3100
            20  O6a O    29.9332  -18.4100
            21  O6a O    26.2958  -14.9100
            22  O1a O    28.7207  -14.9100
            23  O1a O    27.5082  -18.4100
BOND        22
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 1 #Up
            7     5   9 2
            8     7  10 1
            9     9  11 1
            10    6   9 1
            11    6  12 1
            12    1   2 2
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   15  21 2
            21   17  22 1 #Up
            22   16  23 1 #Up


entry: D02150
name: --- - l-Isoprenaline hydrochloride (JP15) - Proternol-L (TN)
formula: C11H17NO3. HCl
activity: Bronchodilator
remark: Therapeutic category: 2119
kcf:
ATOM        16
            1   C8y C    23.1232  -17.4296
            2   C8x C    23.1232  -16.0302
            3   C1c C    21.9103  -18.1294
            4   C8x C    24.3361  -18.1294
            5   C8y C    24.3361  -15.3304
            6   C1b C    20.6974  -17.4296
            7   O1a O    21.9103  -19.5289
            8   C8x C    25.5490  -17.4296
            9   C8y C    25.5490  -16.0302
            10  O1a O    24.3361  -13.9309
            11  N1b N    19.4846  -18.1294
            12  O1a O    26.7619  -15.3304
            13  C1c C    18.2717  -17.4296
            14  C1a C    17.0588  -18.1294
            15  C1a C    18.2717  -16.0302
            16  X   Cl   29.0966  -17.7566
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 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15    8   9 2


entry: D02151
name: --- - Tulobuterol (JAN) - Hokunalin (TN) - Atenos (TN)
formula: C12H18ClNO
remark: Therapeutic category: 2259
kcf:
ATOM        15
            1   C8x C    17.9200  -16.2400
            2   C8x C    17.9200  -14.7700
            3   C8x C    19.1100  -14.0700
            4   C8y C    20.3700  -14.7700
            5   C8y C    20.3700  -16.2400
            6   C8x C    19.1100  -16.9400
            7   C1c C    21.5600  -16.8700
            8   C1b C    22.7500  -16.1700
            9   O1a O    21.5600  -18.3400
            10  N1b N    24.0100  -16.8700
            11  C1d C    25.2000  -16.1700
            12  C1a C    26.3900  -16.8700
            13  C1a C    25.2000  -14.7700
            14  C1a C    26.3900  -15.5400
            15  X   Cl   21.5600  -14.1400
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     7   9 1
            5     3   4 2
            6     8  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   11  13 1
            13   11  14 1
            14    5   7 1
            15    4  15 1


entry: D02152
name: --- - Hydrocodone bitartrate - ibuprofen mixt - Vicoprofen (TN)
formula: C18H21NO3. C13H18O2. C4H6O6
comment: Mixture of Hydrocodone bitartrate (CAS 143-71-5) and Ibuprofen [DR:D00126]
kcf:
ATOM        47
            1   O6a O    29.8177   -3.6958
            2   C6a C    28.6083   -4.4020
            3   C1c C    27.3912   -3.6969
            4   O6a O    28.6089   -5.8056
            5   C8y C    26.1748   -4.4031
            6   C8x C    24.9634   -3.6954
            7   C8x C    23.7471   -4.4016
            8   C8y C    23.7478   -5.8053
            9   C8x C    24.9649   -6.5102
            10  C8x C    26.1811   -5.8039
            11  C1b C    22.5313   -6.5113
            12  C1c C    21.3143   -5.8065
            13  C1a C    20.1051   -6.5127
            14  C1a C    21.3136   -4.4028
            15  C1a C    27.3905   -2.2930
            16  C1z C    14.5578   -7.9086
            17  C8y C    14.5578   -6.5788
            18  C1y C    15.7476   -8.6086
            19  C1y C    13.4379   -8.5386
            20  C1x C    15.7476   -7.2787
            21  C8y C    13.4379   -5.9488
            22  C8y C    15.7476   -5.9488
            23  C1y C    16.8675   -7.9086
            24  C1x C    15.7476   -9.8685
            25  O2x O    12.1780   -7.2087
            26  C5x C    13.4379   -9.8685
            27  C1x C    17.9874   -7.2787
            28  C8y C    13.4379   -4.6189
            29  C1x C    16.8675   -6.6488
            30  C8x C    15.7476   -4.6189
            31  N1y N    17.9874   -8.6086
            32  C1x C    14.5578  -10.5684
            33  O5x O    12.3880  -10.5684
            34  C8x C    14.6277   -3.9890
            35  O2a O    12.3880   -3.9890
            36  C1a C    11.1981   -4.6189
            37  C1a C    19.3873   -8.6086
            38  O6a O    22.7701   -8.9592
            39  C6a C    23.9825   -9.6591
            40  C1c C    25.1949   -8.9592
            41  C1c C    26.4072   -9.6591
            42  C6a C    27.6197   -8.9592
            43  O6a O    28.8320   -9.6591
            44  O6a O    23.9825  -11.0589
            45  O1a O    25.1949   -7.5592
            46  O1a O    26.4072  -11.0590
            47  O6a O    27.6197   -7.5595
BOND        50
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1
            24   19  25 1 #Down
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1 #Up
            31   24  32 1
            32   26  33 2
            33   28  34 2
            34   28  35 1
            35   35  36 1
            36   21  25 1
            37   23  29 1
            38   26  32 1
            39   27  31 1
            40   30  34 1
            41   31  37 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   39  44 2
            48   40  45 1 #Down
            49   41  46 1 #Down
            50   42  47 2


entry: D02153
name: --- - Acetaminophen - oxycodone hydrochloride mixt - Percocet (TN)
formula: C18H21NO4. C8H9NO2. HCl
comment: Mixture of Oxycodone hydrochloride [DR:D00847] and Acetaminophen [DR:D00217]
kcf:
ATOM        35
            1   C1z C    10.8279  -13.9160
            2   C8y C    10.8222  -12.5511
            3   C1z C    11.9946  -14.5810
            4   C1y C     9.6612  -14.5984
            5   C1x C    11.9887  -13.2218
            6   C8y C     9.6438  -11.8744
            7   C8y C    11.9887  -11.8744
            8   C1y C    13.1612  -13.9044
            9   C1x C    12.0003  -15.9283
            10  O1a O    13.1087  -15.3276
            11  O2x O     8.9614  -13.0468
            12  C5x C     9.6729  -15.9401
            13  C1x C    14.3219  -13.2627
            14  C8y C     9.6438  -10.5211
            15  C1x C    13.1612  -12.5511
            16  C8x C    11.9887  -10.5211
            17  N1y N    14.3336  -14.5751
            18  C1x C    10.8396  -16.6049
            19  O5x O     8.4888  -16.6049
            20  C8x C    10.8222   -9.8445
            21  O2a O     8.4655   -9.8445
            22  C1a C    15.6869  -14.5751
            23  C1a C     7.2872  -10.5152
            24  X   Cl   15.5429  -11.2217
            25  C8y C    23.5549  -12.6626
            26  C8x C    23.5549  -14.0667
            27  C8x C    22.3433  -11.9694
            28  N1b N    24.7669  -11.9694
            29  C8x C    22.3433  -14.7716
            30  C8x C    21.1256  -12.6626
            31  C5a C    25.9844  -12.6685
            32  C8y C    21.1256  -14.0667
            33  C1a C    27.1962  -11.9694
            34  O5a O    25.9785  -14.0667
            35  O1a O    19.9137  -14.7716
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   21  23 1
            23    6  11 1
            24    8  15 1
            25   12  18 1
            26   17  13 1 #Up
            27   16  20 2
            28   25  26 1
            29   25  27 2
            30   25  28 1
            31   26  29 2
            32   27  30 1
            33   28  31 1
            34   29  32 1
            35   31  33 1
            36   31  34 2
            37   32  35 1
            38   30  32 2


entry: D02154
name: --- - Aspirin - oxycodone hydrochloride - oxycodone terephthalate mixt - Percodan (TN)
formula: (C18H21NO4)2. C18H21NO4. C9H8O4. C8H6O4. HCl
comment:
Mixture of Oxycodone hydrochloride [DR:D00847], Oxycodone terephthalate [DR:D03783] and Aspirin [DR:D00109]

kcf:
ATOM        95
            1   C1z C    20.0872  -14.5432
            2   C8y C    20.0815  -13.1790
            3   C1z C    21.2534  -15.2079
            4   C1y C    18.9211  -15.2252
            5   C1x C    21.2475  -13.8493
            6   C8y C    18.9037  -12.5027
            7   C8y C    21.2475  -12.5027
            8   C1y C    22.4193  -14.5316
            9   C1x C    21.2591  -16.5546
            10  O1a O    22.3669  -15.9541
            11  O2x O    18.2215  -13.6744
            12  C5x C    18.9327  -16.5663
            13  C1x C    23.5795  -13.8436
            14  C8y C    18.9037  -11.1501
            15  C1x C    22.4193  -13.1790
            16  C8x C    21.2475  -11.1501
            17  N1y N    23.5911  -15.2020
            18  C1x C    20.0990  -17.2309
            19  O5x O    17.7493  -17.2309
            20  C8x C    20.0815  -10.4738
            21  O2a O    17.7260  -10.4738
            22  C1a C    24.9438  -15.2020
            23  C1a C    16.5483  -11.1442
            24  X   Cl   25.4947  -11.6607
            25  C8y C    31.2993  -23.6014
            26  C6a C    31.3051  -25.0161
            27  C8x C    30.0885  -22.9087
            28  C8x C    32.4928  -22.9087
            29  O6a O    32.5335  -25.7148
            30  O6a O    30.0768  -25.7206
            31  C8x C    30.0885  -21.5232
            32  C8x C    32.4928  -21.5232
            33  C8y C    31.2993  -20.8305
            34  C6a C    31.2993  -19.4449
            35  O6a O    32.5277  -18.7346
            36  O6a O    30.0768  -18.7287
            37  C8y C    29.8689  -13.8176
            38  C8y C    31.0924  -14.5094
            39  C8x C    28.6646  -14.5094
            40  C6a C    29.8689  -12.4210
            41  C8x C    31.0924  -15.9186
            42  O7a O    32.2966  -13.8111
            43  C8x C    28.6646  -15.9186
            44  O6a O    31.0731  -11.7229
            45  O6a O    28.6581  -11.7292
            46  C8x C    29.8689  -16.6297
            47  C7a C    33.5073  -14.5029
            48  C1a C    34.7117  -13.8048
            49  O7a O    33.5073  -15.8994
            50  C1z C    21.8886  -22.8851
            51  C8y C    21.8886  -21.5294
            52  C1z C    23.0574  -23.5395
            53  C1y C    20.7200  -23.5395
            54  C1x C    23.0574  -22.1838
            55  C8y C    20.7200  -20.8282
            56  C8y C    23.0574  -20.8282
            57  C1y C    24.2260  -22.8851
            58  C1x C    23.0574  -24.8952
            59  O1a O    24.1792  -24.2874
            60  O2x O    20.0188  -21.9968
            61  C5x C    20.7200  -24.8952
            62  C1x C    25.3947  -22.1839
            63  C8y C    20.7200  -19.4725
            64  C1x C    24.2260  -21.5294
            65  C8x C    23.0574  -19.4725
            66  N1y N    25.3947  -23.5395
            67  C1x C    21.8886  -25.5496
            68  O5x O    19.5513  -25.5496
            69  C8x C    21.8886  -18.8181
            70  O2a O    19.5045  -18.8181
            71  C1a C    26.7503  -23.5395
            72  C1a C    18.3359  -19.4725
            73  C1z C    21.8886  -22.8851
            74  C8y C    21.8886  -21.5294
            75  C8y C    20.7200  -20.8282
            76  C8y C    20.7200  -19.4725
            77  C8x C    21.8886  -18.8181
            78  C8x C    23.0574  -19.4725
            79  C8y C    23.0574  -20.8282
            80  C1x C    24.2260  -21.5294
            81  C1y C    24.2260  -22.8851
            82  C1z C    23.0574  -23.5395
            83  C1x C    23.0574  -24.8952
            84  C1x C    21.8886  -25.5496
            85  C5x C    20.7200  -24.8952
            86  C1y C    20.7200  -23.5395
            87  O2x O    20.0188  -21.9968
            88  O5x O    19.5513  -25.5496
            89  O1a O    24.1792  -24.2874
            90  N1y N    25.3947  -23.5395
            91  C1a C    26.7503  -23.5395
            92  C1x C    25.3947  -22.1839
            93  C1x C    23.0574  -22.1838
            94  O2a O    19.5045  -18.8181
            95  C1a C    18.3359  -19.4725
BOND        106
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   21  23 1
            23    6  11 1
            24    8  15 1
            25   12  18 1
            26   17  13 1 #Up
            27   16  20 2
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   26  29 1
            32   26  30 2
            33   27  31 2
            34   28  32 1
            35   31  33 1
            36   33  34 1
            37   34  35 1
            38   34  36 2
            39   32  33 2
            40   37  38 1
            41   37  39 2
            42   37  40 1
            43   38  41 2
            44   38  42 1
            45   39  43 1
            46   40  44 1
            47   40  45 2
            48   41  46 1
            49   42  47 1
            50   47  48 1
            51   47  49 2
            52   43  46 2
            53   50  51 1
            54   50  52 1
            55   50  53 1
            56   50  54 1 #Up
            57   51  55 1
            58   51  56 2
            59   52  57 1
            60   52  58 1
            61   52  59 1 #Up
            62   53  60 1 #Down
            63   53  61 1
            64   54  62 1
            65   55  63 2
            66   56  64 1
            67   56  65 1
            68   57  66 1 #Up
            69   58  67 1
            70   61  68 2
            71   63  69 1
            72   63  70 1
            73   66  71 1
            74   70  72 1
            75   55  60 1
            76   57  64 1
            77   61  67 1
            78   66  62 1 #Up
            79   65  69 2
            80   73  74 1
            81   73  82 1
            82   73  86 1
            83   73  93 1 #Up
            84   74  75 1
            85   74  79 2
            86   82  81 1
            87   82  83 1
            88   82  89 1 #Up
            89   86  87 1 #Down
            90   86  85 1
            91   93  92 1
            92   75  76 2
            93   79  80 1
            94   79  78 1
            95   81  90 1 #Up
            96   83  84 1
            97   85  88 2
            98   76  77 1
            99   76  94 1
            100  90  91 1
            101  94  95 1
            102  75  87 1
            103  81  80 1
            104  85  84 1
            105  90  92 1 #Up
            106  78  77 2


entry: D02155
name: --- - Aspirin - caffeine - propoxyphene hydrochloride mixit - Darvon compound-65 (TN)
formula: C22H29NO2. C8H10N4O2. C9H8O4. HCl
comment: Mixture of Propoxyphene hydrochloride [DR:D00482], Aspirin [DR:D00109] and Caffeine [DR:D00528]
kcf:
ATOM        53
            1   C1d C    20.3350  -17.2141
            2   C8y C    20.3292  -15.8083
            3   C1b C    19.1158  -17.9201
            4   C1c C    20.3350  -18.6025
            5   O7a O    21.5426  -17.8967
            6   C8x C    19.1158  -15.1082
            7   C8x C    21.5426  -15.1082
            8   C8y C    17.9024  -17.2141
            9   C1b C    21.5426  -19.3085
            10  C1a C    19.1158  -19.2968
            11  C7a C    22.7559  -17.2024
            12  C8x C    19.1158  -13.7024
            13  C8x C    21.5426  -13.7024
            14  C8x C    17.9024  -15.8199
            15  C8x C    16.6889  -17.9258
            16  N1c N    21.5426  -20.7026
            17  C1b C    23.9694  -17.8908
            18  O7a O    22.7559  -15.7966
            19  C8x C    20.3292  -13.0081
            20  C8x C    16.6832  -15.1199
            21  C8x C    15.4814  -17.2258
            22  C1a C    22.7559  -21.4027
            23  C1a C    20.3292  -21.4027
            24  C1a C    25.1769  -17.1909
            25  C8x C    15.4756  -15.8199
            26  X   Cl   21.4261  -23.3685
            27  C8y C    29.6549  -14.8072
            28  C8y C    30.8794  -15.4996
            29  C8x C    28.4496  -15.4996
            30  C6a C    29.6549  -13.4094
            31  C8x C    30.8794  -16.9100
            32  O7a O    32.0846  -14.8007
            33  C8x C    28.4496  -16.9100
            34  O6a O    30.8601  -12.7107
            35  O6a O    28.4431  -12.7170
            36  C8x C    29.6549  -17.6217
            37  C7a C    33.2964  -15.4931
            38  C1a C    34.5017  -14.7944
            39  O7a O    33.2964  -16.8908
            40  C8y C    30.5831  -20.8592
            41  C8y C    30.5831  -22.2848
            42  C8y C    31.7866  -20.1521
            43  N4y N    29.2801  -20.4268
            44  N4y N    31.7866  -22.9685
            45  N5x N    29.2801  -22.7172
            46  N4y N    33.0078  -20.8883
            47  O5x O    31.7866  -18.7732
            48  C8x C    28.4622  -21.5837
            49  C1a C    28.8477  -19.1004
            50  C8y C    33.0078  -22.2323
            51  C1a C    31.7866  -24.4000
            52  C1a C    34.2290  -20.2048
            53  O5x O    34.2581  -22.9334
BOND        54
            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
            27   27  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   32  37 1
            37   37  38 1
            38   37  39 2
            39   33  36 2
            40   40  41 2
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 2
            47   43  48 1
            48   43  49 1
            49   44  50 1
            50   44  51 1
            51   46  52 1
            52   50  53 2
            53   45  48 2
            54   46  50 1


entry: D02156
name: --- - Prednisolone succinate (JP15) - Prednisolone hemisuccinate (USP)
formula: C25H32O8
activity: Glucocorticoid
remark: Therapeutic category: 2456
kcf:
ATOM        33
            1   C1y C    21.8417  -19.6680
            2   C1y C    20.6301  -20.3204
            3   C1z C    21.8417  -18.2700
            4   C1x C    24.2649  -19.6680
            5   C1y C    19.4651  -19.6214
            6   C1x C    20.6301  -21.7184
            7   C1z C    23.0533  -17.6176
            8   C1x C    20.6767  -17.5710
            9   C1x C    24.2649  -18.3166
            10  C1z C    18.2535  -20.3204
            11  C1y C    19.4651  -18.2700
            12  C1x C    19.4185  -22.4173
            13  C5a C    23.0533  -15.8696
            14  C2y C    18.2535  -21.7184
            15  C2x C    17.0419  -19.6214
            16  O1a O    18.2535  -17.5710
            17  C1b C    24.2183  -15.1706
            18  O5a O    21.8417  -15.1706
            19  C2x C    17.0419  -22.4173
            20  C2x C    15.8770  -20.3204
            21  O7a O    25.4298  -15.8696
            22  C5x C    15.8770  -21.7184
            23  C7a C    26.5948  -15.1706
            24  O5x O    14.6654  -22.4173
            25  C1b C    27.8064  -15.8696
            26  O7a O    26.5948  -13.7727
            27  C1b C    29.0180  -15.1706
            28  C6a C    30.2296  -15.8696
            29  O6a O    31.3946  -15.1706
            30  O6a O    30.2296  -17.2676
            31  C1a C    21.8417  -16.8700
            32  C1a C    18.2535  -18.9204
            33  O1a O    24.2657  -16.9176
BOND        36
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 1
            7     7  13 1 #Up
            8    10  14 1
            9    10  15 1
            10   11  16 1 #Up
            11   13  17 1
            12   13  18 2
            13   14  19 2
            14   15  20 2
            15   17  21 1
            16   19  22 1
            17   21  23 1
            18   22  24 2
            19   23  25 1
            20   23  26 2
            21    7   9 1
            22    8  11 1
            23   12  14 1
            24   20  22 1
            25    1   2 1
            26   25  27 1
            27    1   3 1
            28   27  28 1
            29    1   4 1
            30   28  29 1
            31    2   5 1
            32   28  30 2
            33    2   6 1
            34    3  31 1 #Up
            35   10  32 1 #Up
            36    7  33 1 #Down


entry: D02157
formula: (C16H18N2O4S)2. C16H20N2. 4H2O
activity: Antibacterial
remark: Therapeutic category: 6111
comment: semisynthetic penicillin: narrow spectrum penicillin
name:
--- 
- Benzylpenicillin benzathine hydrate (JP15)
- Penicillin G benzathine (USP)
- Wycillin (TN)
- Bicillin L-A (TN)

kcf:
ATOM        68
            1   C8x C    27.8968  -12.4782
            2   C8x C    27.8968  -13.8826
            3   C8x C    29.1193  -14.5817
            4   C8y C    30.3282  -13.8826
            5   C8x C    30.3282  -12.4782
            6   C8x C    29.1193  -11.7729
            7   C1b C    31.5400  -14.5749
            8   N1b N    32.7570  -13.8762
            9   C1b C    33.9666  -14.5685
            10  C1b C    35.1771  -13.8697
            11  N1b N    36.3867  -14.5622
            12  C1b C    37.6035  -13.8635
            13  C8y C    38.8202  -14.5488
            14  C8x C    38.8243  -15.9472
            15  C8x C    40.0340  -16.6459
            16  C8x C    41.2469  -15.9400
            17  C8x C    41.2428  -14.5418
            18  C8x C    40.0260  -13.8492
            19  O0  O    34.6571  -17.4004
            20  C1y C    21.1200  -13.4726
            21  C5x C    21.1200  -14.8774
            22  N1y N    22.5249  -14.8774
            23  C1y C    22.5249  -13.4726
            24  C1y C    23.8594  -15.2988
            25  C1z C    24.7022  -14.1749
            26  S2x S    23.8594  -13.0510
            27  C1a C    25.6857  -15.1583
            28  C1a C    25.6857  -13.1915
            29  C6a C    24.3511  -16.6333
            30  O6a O    25.7558  -16.6333
            31  O6a O    23.5081  -17.7571
            32  N1b N    19.9259  -12.7701
            33  C5a C    18.7318  -13.4726
            34  O5x O    19.9259  -15.5797
            35  O5a O    18.7318  -14.8774
            36  C1b C    17.5123  -12.7750
            37  C8y C    16.3199  -13.4703
            38  C8x C    15.1063  -12.7696
            39  C8x C    13.8928  -13.4703
            40  C8x C    13.8928  -14.8715
            41  C8x C    15.1063  -15.5721
            42  C8x C    16.3199  -14.8715
            43  O0  O    34.6571  -17.4004
            44  O0  O    34.6571  -17.4004
            45  O0  O    34.6571  -17.4004
            46  C1y C    21.1200  -13.4726
            47  C5x C    21.1200  -14.8774
            48  N1y N    22.5249  -14.8774
            49  C1y C    22.5249  -13.4726
            50  S2x S    23.8594  -13.0510
            51  C1z C    24.7022  -14.1749
            52  C1y C    23.8594  -15.2988
            53  C6a C    24.3511  -16.6333
            54  O6a O    25.7558  -16.6333
            55  O6a O    23.5081  -17.7571
            56  C1a C    25.6857  -15.1583
            57  C1a C    25.6857  -13.1915
            58  O5x O    19.9259  -15.5797
            59  N1b N    19.9259  -12.7701
            60  C5a C    18.7318  -13.4726
            61  O5a O    18.7318  -14.8774
            62  C1b C    17.5123  -12.7750
            63  C8y C    16.3199  -13.4703
            64  C8x C    15.1063  -12.7696
            65  C8x C    13.8928  -13.4703
            66  C8x C    13.8928  -14.8715
            67  C8x C    15.1063  -15.5721
            68  C8x C    16.3199  -14.8715
BOND        69
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13  14 2
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 2
            10   18  13 1
            11    1   2 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16    6   1 1
            17    4   7 1
            18    7   8 1
            19    8   9 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   23  26 1
            28   25  27 1
            29   25  28 1
            30   24  29 1 #Down
            31   29  30 1
            32   29  31 2
            33   20  32 1 #Up
            34   32  33 1
            35   21  34 2
            36   33  35 2
            37   33  36 1
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   46  49 1
            49   48  52 1
            50   52  51 1
            51   51  50 1
            52   49  50 1
            53   51  56 1
            54   51  57 1
            55   52  53 1 #Down
            56   53  54 1
            57   53  55 2
            58   46  59 1 #Up
            59   59  60 1
            60   47  58 2
            61   60  61 2
            62   60  62 1
            63   62  63 1
            64   63  64 2
            65   64  65 1
            66   65  66 2
            67   66  67 1
            68   67  68 2
            69   63  68 1


entry: D02158
name: --- - Menopafant (JAN) - E 5880
formula: C46H73N4O9. Cl
kcf:
ATOM        60
            1   C8x C     5.3654   -9.2844
            2   C8x C     5.3654  -10.6841
            3   C8y C     6.5775  -11.3839
            4   C8y C     7.7896  -10.6841
            5   C8x C     7.7896   -9.2844
            6   C8x C     6.5775   -8.5846
            7   C5a C     9.0036  -11.3839
            8   N1c N    10.2157  -10.6841
            9   C7a C    11.4279  -11.3839
            10  O7a O    12.6400  -10.6841
            11  C1b C    13.8521  -11.3839
            12  C1c C    15.0643  -10.6841
            13  C1b C    16.2764  -11.3839
            14  O7a O    17.4886  -10.6841
            15  C7a C    18.7007  -11.3839
            16  N1y N    19.9128  -10.6841
            17  O2a O     6.5775  -12.7836
            18  C1a C     7.7903  -13.4838
            19  O5a O     9.0040  -12.7836
            20  C1b C    10.2157   -9.2844
            21  C8y C    11.4292   -8.5838
            22  O7a O    11.4279  -12.7836
            23  O2a O    15.0643   -9.2844
            24  C1a C    16.2805   -8.5822
            25  O7a O    18.7007  -12.7835
            26  C1x C    21.1367  -11.3907
            27  C1x C    22.3492  -10.6908
            28  C1y C    22.3492   -9.2908
            29  C1x C    21.1253   -8.5841
            30  C1x C    19.9129   -9.2841
            31  C8x C    12.6460   -9.2863
            32  C8x C    13.8584   -8.5863
            33  C8x C    13.8584   -7.1863
            34  C8x C    12.6416   -6.4838
            35  N5y N    11.4292   -7.1838 #+
            36  C1b C    10.2211   -6.4863
            37  C1a C     9.0077   -7.1869
            38  O7a O    23.5666   -8.5880
            39  C7a C    24.7785   -9.2878
            40  N1b N    25.9926   -8.5869
            41  O7a O    24.7784  -10.6867
            42  C1b C    27.2058   -9.2867
            43  C1b C    28.4182   -8.5867
            44  C1b C    29.6306   -9.2867
            45  C1b C    30.8431   -8.5867
            46  C1b C    32.0555   -9.2867
            47  C1b C    33.2679   -8.5867
            48  C1b C    34.4804   -9.2867
            49  C1b C    35.6928   -8.5867
            50  C1b C    36.9053   -9.2867
            51  C1b C    38.1177   -8.5867
            52  C1b C    39.3301   -9.2867
            53  C1b C    40.5426   -8.5867
            54  C1b C    41.7550   -9.2867
            55  C1b C    42.9674   -8.5867
            56  C1b C    44.1799   -9.2867
            57  C1b C    45.3923   -8.5867
            58  C1b C    46.6047   -9.2867
            59  C1a C    47.8286   -8.5800
            60  X   Cl   11.2933   -5.0867 #-
BOND        61
            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   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    3  17 1
            18   17  18 1
            19    7  19 2
            20    8  20 1
            21   20  21 1
            22    9  22 2
            23   12  23 1 #Down
            24   23  24 1
            25   15  25 2
            26   16  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   16  30 1
            32   21  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   21  35 1
            38   35  36 1
            39   36  37 1
            40   28  38 1
            41   38  39 1
            42   39  40 1
            43   39  41 2
            44   40  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1


entry: D02159
name: --- - Undecylenic acid (JAN/USP) - Cruex (TN)
formula: C11H20O2
activity: Antifungal
remark: Same as: C13910 Therapeutic category: 2651
kcf:
ATOM        13
            1   C2a C    23.6119  -17.6901
            2   C2b C    22.4009  -18.3888
            3   C1b C    21.1898  -17.6901
            4   C1b C    19.9787  -18.3888
            5   C6a C    18.7677  -17.6901
            6   O6a O    17.5566  -18.3888
            7   O6a O    18.7677  -16.2927
            8   C1b C    21.1898  -17.6901
            9   C1b C    19.9787  -18.3888
            10  C1b C    21.1898  -17.6901
            11  C1b C    19.9787  -18.3888
            12  C1b C    21.1898  -17.6901
            13  C1b C    19.9787  -18.3888
BOND        12
            1     1   2 2
            2     5   6 1
            3     5   7 2
            4     2   3 1
            5     3   4 1
            6     4   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13   5 1


entry: D02160
name: --- - Pyrithioxine (JAN) - Pryritinol
formula: C16H20N2O4S2
remark: Therapeutic category: 2190
kcf:
ATOM        24
            1   C8y C    19.8822  -15.9610
            2   C8y C    19.8822  -17.3604
            3   C8y C    21.0950  -18.0601
            4   C8y C    22.3079  -17.3604
            5   C8x C    22.3079  -15.9610
            6   N5x N    21.0950  -15.2612
            7   C1b C    23.5207  -18.0601
            8   S3a S    24.7336  -17.3604
            9   S3a S    25.9464  -18.0601
            10  C1b C    27.1593  -17.3604
            11  C8y C    28.3721  -18.0601
            12  C8y C    28.3721  -19.4596
            13  C8y C    29.5850  -20.1593
            14  C8y C    30.7978  -19.4596
            15  N5x N    30.7978  -18.0601
            16  C8x C    29.5850  -17.3604
            17  C1b C    27.1593  -20.1593
            18  O1a O    29.5850  -21.5587
            19  C1a C    32.0107  -20.1593
            20  C1b C    21.0950  -19.4596
            21  O1a O    27.1593  -21.5587
            22  O1a O    19.8822  -20.1593
            23  O1a O    18.6693  -18.0601
            24  C1a C    18.6693  -15.2612
BOND        25
            1     6   1 1
            2     4   7 1
            3     1   2 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    7   8 1
            11   12  17 1
            12    2   3 1
            13   13  18 1
            14    8   9 1
            15   14  19 1
            16    3   4 2
            17    3  20 1
            18    9  10 1
            19   17  21 1
            20    4   5 1
            21   20  22 1
            22   10  11 1
            23    2  23 1
            24    5   6 2
            25    1  24 1


entry: D02161
name: --- - Ioxilan (JAN/USP) - Oxilan-300 (TN)
formula: C18H24I3N3O8
activity: Diagnostic aid
remark: Therapeutic category: 7219
kcf:
ATOM        32
            1   C8y C    17.2342  -11.8026
            2   C8y C    17.2342  -13.2020
            3   C8y C    18.4462  -13.9017
            4   C8y C    19.6581  -13.2020
            5   C8y C    19.6581  -11.8026
            6   C8y C    18.4462  -11.1028
            7   X   I    20.8714  -11.1021
            8   X   I    16.0223  -11.1028
            9   X   I    18.4462  -15.3011
            10  N1c N    20.8718  -13.9017
            11  C5a C    16.0223  -13.9017
            12  N1b N    14.8103  -13.2020
            13  C1b C    13.5984  -13.9017
            14  C1c C    12.3864  -13.2020
            15  C1b C    11.1745  -13.9017
            16  O1a O     9.9625  -13.2020
            17  O5a O    16.0223  -15.3023
            18  O1a O    12.3864  -11.8034
            19  C5a C    18.4462   -9.7042
            20  N1b N    19.6603   -9.0032
            21  O5a O    17.2361   -9.0056
            22  C1b C    20.8739   -9.7042
            23  C1b C    22.0860   -9.0044
            24  O1a O    23.2980   -9.7042
            25  C5a C    22.0860  -13.1996
            26  C1a C    23.3029  -13.9011
            27  O5a O    22.0851  -11.8042
            28  C1b C    20.8727  -15.3033
            29  C1c C    22.0880  -16.0038
            30  C1b C    23.3010  -15.3025
            31  O1a O    22.0889  -17.4028
            32  O1a O    24.5149  -16.0023
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  17 2
            18   14  18 1
            19    6  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   10  25 1
            26   25  26 1
            27   25  27 2
            28   10  28 1
            29   28  29 1
            30   29  30 1
            31   29  31 1
            32   30  32 1


entry: D02162
name: --- - Chlorprothixene hydrochloride (JAN)
formula: C18H18ClNS. HCl
remark: Therapeutic category: 1179
kcf:
ATOM        22
            1   C8x C    22.8269  -17.0418
            2   C8x C    22.8269  -18.4444
            3   C8x C    24.0415  -19.1457
            4   C8y C    25.2563  -18.4444
            5   C8y C    25.2563  -17.0418
            6   C8x C    24.0415  -16.3405
            7   S2x S    26.4710  -19.1457
            8   C8y C    27.6857  -18.4444
            9   C8y C    27.6857  -17.0418
            10  C8y C    26.4710  -16.3405
            11  C8x C    28.9006  -19.1457
            12  C8x C    30.1152  -18.4444
            13  C8y C    30.1152  -17.0418
            14  C8x C    28.9006  -16.3405
            15  C2b C    26.4710  -14.9378
            16  C1b C    27.6878  -14.2353
            17  C1b C    28.8866  -14.9276
            18  N1c N    30.0757  -14.2411
            19  C1a C    31.2694  -14.9306
            20  C1a C    30.0759  -12.8341
            21  X   Cl   31.3340  -16.3382
            22  X   Cl   33.3900  -17.7100
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1


entry: D02163
name: --- - Fluphenazine maleate (JAN) - Flumezin (TN)
formula: C22H26F3N3OS. C4H4O4
remark: Therapeutic category: 1172
kcf:
ATOM        38
            1   C8y C    16.7464  -19.7213
            2   N1y N    17.9613  -19.0204
            3   C8y C    16.7464  -21.1232
            4   C8x C    15.5315  -19.0204
            5   C8y C    19.2230  -19.7213
            6   C1b C    17.9613  -17.6186
            7   S2x S    17.9613  -21.7773
            8   C8x C    15.5315  -21.7773
            9   C8x C    14.3633  -19.7213
            10  C8y C    19.2230  -21.0764
            11  C8x C    20.4380  -19.0204
            12  C1b C    19.2230  -16.9177
            13  C8x C    14.3633  -21.0764
            14  C8x C    20.4380  -21.7773
            15  C8y C    21.6529  -19.7681
            16  C1b C    19.2230  -15.4690
            17  C8x C    21.6529  -21.0764
            18  N1y N    20.4380  -14.7681
            19  C1x C    20.4380  -13.4130
            20  C1x C    21.6062  -15.4690
            21  C1x C    21.6529  -12.7121
            22  C1x C    22.8678  -14.7681
            23  N1y N    22.8678  -13.4130
            24  C1b C    24.1295  -12.7588
            25  C1b C    25.3321  -13.4901
            26  O1a O    26.5577  -12.8192
            27  C1d C    22.8691  -19.0883
            28  X   F    24.0800  -18.4100
            29  X   F    23.5900  -20.3000
            30  X   F    22.1900  -17.9200
            31  C2b C    32.7051  -16.3098
            32  C2b C    31.0687  -16.3098
            33  C6a C    33.3596  -17.4786
            34  C6a C    30.4143  -17.4786
            35  O6a O    32.7051  -18.6475
            36  O6a O    34.7622  -17.4786
            37  O6a O    29.0117  -17.4786
            38  O6a O    31.0687  -18.6475
BOND        40
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   24  25 1
            29   25  26 1
            30   15  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   31  32 2
            35   31  33 1
            36   32  34 1
            37   33  35 1
            38   33  36 2
            39   34  37 1
            40   34  38 2


entry: D02164
name: --- - Cetrimide (JAN)
formula: C19H42N. OH
remark: Therapeutic category: 2559
comment: Component of Borraginol N (TN), Morhonine (TN)
kcf:
ATOM        21
            1   N1d N    25.1153  -16.6937 #+
            2   C1b C    26.2814  -16.0209
            3   C1b C    27.4475  -16.6937
            4   C1b C    28.6136  -16.0209
            5   C1a C    30.2051  -16.6937
            6   C1a C    23.9491  -17.3665
            7   C1a C    24.3814  -15.5559
            8   C1a C    25.8379  -17.8139
            9   O0  O    26.1534  -14.2272 #-
            10  C1b C    27.4475  -16.6937
            11  C1b C    28.6136  -16.0209
            12  C1b C    27.4475  -16.6937
            13  C1b C    28.6136  -16.0209
            14  C1b C    27.4475  -16.6937
            15  C1b C    28.6136  -16.0209
            16  C1b C    27.4475  -16.6937
            17  C1b C    28.6136  -16.0209
            18  C1b C    27.4475  -16.6937
            19  C1b C    28.6136  -16.0209
            20  C1b C    27.4475  -16.6937
            21  C1b C    28.6136  -16.0209
BOND        19
            1     1   6 1
            2     1   2 1
            3     1   7 1
            4     1   8 1
            5     2   3 1
            6     3   4 1
            7     4  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21   5 1


entry: D02165
name: --- - Docetaxel hydrate (JAN) - Docetaxel (USAN) - Taxotere (TN)
formula: C43H53NO14. 3H2O
activity: Antineoplastic
remark: Therapeutic category: 4240
kcf:
ATOM        61
            1   C1y C    32.5742  -13.7808
            2   C1z C    33.6910  -14.4208
            3   C1y C    31.7651  -14.6598
            4   C1z C    32.5742  -12.4833
            5   C1y C    34.8147  -13.7808
            6   C1x C    34.8615  -15.1657
            7   O7a O    33.6795  -16.7333
            8   C1z C    29.2634  -14.6424
            9   O7a O    31.7828  -17.0106
            10  C5x C    30.8758  -11.4004
            11  C1y C    33.6910  -11.8433
            12  C1a C    32.2419  -11.1918
            13  O2x O    35.9026  -14.5198
            14  C1x C    34.8147  -12.4833
            15  C7a C    34.8907  -17.4372
            16  C1z C    29.2634  -13.3449
            17  C1x C    28.1397  -15.2940
            18  O1a O    29.2458  -15.9047
            19  C7a C    30.6542  -17.6390
            20  C1y C    28.1456  -11.4061
            21  O5x O    30.8921   -9.9875
            22  O1a O    33.6968  -10.5459
            23  C1a C    36.1065  -16.7564
            24  O7a O    34.8790  -18.8398
            25  C2y C    28.1397  -12.7048
            26  C1a C    30.3453  -12.3493
            27  C1a C    30.3397  -13.8451
            28  C1y C    27.0229  -14.6424
            29  C8y C    30.6367  -18.9363
            30  O7a O    29.5423  -16.9756
            31  O1a O    27.0287  -10.7547
            32  C2y C    27.0229  -13.3449
            33  O7a O    25.5388  -15.3814
            34  C1a C    25.9062  -12.4257
            35  C7a C    24.3811  -14.7122
            36  C1c C    23.2119  -15.3874
            37  O7a O    24.3811  -13.3683
            38  C1c C    22.0416  -14.7122
            39  O1a O    23.2119  -16.7313
            40  C8y C    20.8780  -15.3874
            41  N1b N    22.0416  -13.3683
            42  C8x C    19.7089  -14.7122
            43  C8x C    20.8780  -16.7313
            44  C7a C    20.8723  -12.6990
            45  C8x C    18.5384  -15.3874
            46  C8x C    19.7089  -17.4122
            47  O7a O    20.8723  -11.3548
            48  O7a O    19.7089  -13.3683
            49  C8x C    18.5384  -16.7313
            50  C1d C    19.6786  -10.6644
            51  C1a C    19.6786   -9.2840
            52  C1a C    18.4780  -11.3548
            53  C1a C    18.4683   -9.9687
            54  C8x C    29.4189  -19.6179
            55  C8x C    29.4002  -21.0177
            56  C8x C    30.6031  -21.7339
            57  C8x C    31.8209  -21.0524
            58  C8x C    31.8397  -19.6525
            59  O0  O    24.2860  -20.1298
            60  O0  O    24.2860  -20.1298
            61  O0  O    24.2860  -20.1298
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1


entry: D02166
name: --- - Mitoxantrone hydrochloride (JAN/USP) - Novantron (TN)
formula: C22H28N4O6. 2HCl
activity: Antineoplastic
remark: Therapeutic category: 4291
kcf:
ATOM        34
            1   C8x C    14.8029  -16.3363
            2   C8x C    14.8029  -17.7373
            3   C8y C    16.0202  -18.4414
            4   C8y C    16.0202  -15.6392
            5   C8y C    17.2304  -16.3363
            6   C8y C    17.2245  -17.7373
            7   C5x C    18.4357  -18.4465
            8   C5x C    18.4475  -15.6443
            9   C8y C    19.6519  -16.3466
            10  C8y C    19.6393  -17.7439
            11  C8y C    20.8442  -18.4571
            12  C8x C    22.0618  -17.7657
            13  C8x C    22.0743  -16.3684
            14  C8y C    20.8693  -15.6622
            15  O1a O    16.0068  -14.2381
            16  O5x O    18.5059  -14.2381
            17  N1b N    20.8580  -14.2592
            18  O1a O    16.0068  -19.8426
            19  O5x O    18.4219  -19.8426
            20  N1b N    20.8369  -19.8566
            21  C1b C    22.0691  -13.5480
            22  C1b C    23.2800  -14.2521
            23  N1b N    24.4910  -13.5409
            24  C1b C    25.7021  -14.2450
            25  C1b C    26.9130  -13.5339
            26  O1a O    28.1241  -14.2381
            27  C1b C    22.0480  -20.5536
            28  C1b C    23.2589  -19.8495
            29  N1b N    24.4699  -20.5465
            30  C1b C    25.6810  -19.8426
            31  C1b C    26.8919  -20.5396
            32  O1a O    28.1030  -19.8355
            33  X   Cl   31.9160  -17.2232
            34  X   Cl   31.9160  -17.2232
BOND        34
            1     4  15 1
            2     6   7 1
            3     8  16 2
            4     7  10 1
            5    14  17 1
            6     9   8 1
            7     3  18 1
            8     8   5 1
            9     7  19 2
            10    5   4 2
            11   11  20 1
            12    4   1 1
            13   17  21 1
            14   21  22 1
            15    1   2 2
            16   22  23 1
            17    2   3 1
            18   23  24 1
            19    3   6 2
            20   24  25 1
            21    9  10 2
            22   25  26 1
            23   10  11 1
            24   20  27 1
            25   11  12 2
            26   27  28 1
            27   12  13 1
            28   28  29 1
            29   13  14 2
            30   29  30 1
            31   14   9 1
            32   30  31 1
            33    5   6 1
            34   31  32 1


