# compounds

entry: C07899
name: --- - Pemoline
formula: C9H8N2O2
kcf:
ATOM        13
            1   C1y C    24.7609  -19.0688
            2   C8y C    23.4289  -18.6327
            3   O2x O    25.8950  -18.2430
            4   C5x C    25.1971  -20.4008
            5   C8x C    23.1498  -17.2774
            6   C8x C    22.3996  -19.5807
            7   C2y C    27.0351  -19.0688
            8   N2x N    26.5930  -20.4008
            9   O5x O    24.3770  -21.5349
            10  C8x C    21.8180  -16.8412
            11  C8x C    21.0676  -19.1503
            12  N1a N    28.3669  -18.6327
            13  C8x C    20.7768  -17.7836
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13    7   8 2
            14   11  13 1


entry: C07904
name: --- - Phendimetrazine
formula: C12H17NO
kcf:
ATOM        14
            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
BOND        15
            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


entry: C07905
name: --- - Leflunomide
formula: C12H9F3N2O2
kcf:
ATOM        19
            1   C8y C    22.4985  -19.9460
            2   C5a C    23.7261  -19.2621
            3   C8y C    22.4985  -21.3488
            4   C8x C    21.1659  -19.5077
            5   N1b N    24.9360  -19.9577
            6   O5a O    23.7261  -17.8652
            7   O2x O    21.1601  -21.7813
            8   C1a C    23.6268  -22.1788
            9   N5x N    20.3360  -20.6415
            10  C8y C    26.1460  -19.2621
            11  C8x C    26.1460  -17.8592
            12  C8x C    27.3617  -19.9577
            13  C8x C    27.3617  -17.1637
            14  C8x C    28.5657  -19.2621
            15  C8y C    28.5657  -17.8592
            16  C1d C    29.7756  -17.1580
            17  X   F    30.9798  -16.4506
            18  X   F    29.0684  -15.9421
            19  X   F    30.4653  -18.3677
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19    7   9 1
            20   14  15 1


entry: C07908
name: --- - Mycophenolate mofetil - RS 61443
formula: C23H31NO7
kcf:
ATOM        31
            1   C8y C    32.4696  -17.7102
            2   C8y C    32.4638  -16.2982
            3   C8y C    31.2561  -18.4045
            4   C1x C    33.8058  -18.1420
            5   C8y C    31.2561  -15.5981
            6   C7x C    33.7999  -15.8664
            7   C8y C    30.0424  -17.7102
            8   C1a C    31.2561  -19.8107
            9   O7x O    34.6284  -17.0042
            10  C8y C    30.0424  -16.2982
            11  O1a O    31.2561  -14.1978
            12  O7x O    34.2376  -14.5304
            13  O2a O    28.8289  -18.4045
            14  C1b C    28.8289  -15.5981
            15  C1a C    28.8289  -19.8107
            16  C2b C    27.6154  -16.2925
            17  C2c C    26.4017  -15.5923
            18  C1b C    25.1939  -16.2866
            19  C1a C    26.4076  -14.1920
            20  C1b C    23.9804  -15.5864
            21  C7a C    22.7668  -16.2749
            22  O7a O    21.5532  -15.5807
            23  O7a O    22.7610  -17.6810
            24  C1b C    20.3455  -16.2691
            25  C1b C    19.1377  -15.5747
            26  N1y N    17.9242  -16.2632
            27  C1x C    16.7164  -15.5631
            28  C1x C    17.9183  -17.6578
            29  C1x C    15.5087  -16.2575
            30  C1x C    16.7048  -18.3579
            31  O2x O    15.5728  -17.6519
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31    6   9 1
            32    7  10 1
            33   30  31 1


entry: C07909
name: --- - Sirolimus
formula: C51H79NO13
kcf:
ATOM        65
            1   N1y N    22.2411  -12.9197
            2   C1y C    23.4431  -12.2252
            3   C5x C    22.2295  -14.3200
            4   C1x C    21.0275  -12.2252
            5   C7x C    24.6510  -12.9254
            6   C1x C    23.4431  -10.8248
            7   C5x C    21.0099  -15.0202
            8   O5x O    23.4314  -15.0378
            9   C1x C    21.0275  -10.8248
            10  O7x O    25.8648  -12.2369
            11  O7x O    24.6569  -14.0458
            12  C1x C    22.2411  -10.1129
            13  C1z C    20.9982  -16.4206
            14  O5x O    19.7904  -14.3142
            15  C1y C    27.0784  -12.9314
            16  O2x O    22.2120  -17.1208
            17  C1y C    19.5687  -17.1151
            18  O1a O    20.9925  -17.8270
            19  C1c C    28.2922  -12.2428
            20  C1x C    27.0784  -14.3316
            21  C1y C    22.2004  -18.5330
            22  C1x C    19.6270  -18.5096
            23  C1a C    18.3434  -16.4089
            24  C1b C    29.5058  -12.9429
            25  C1a C    28.2863  -10.8364
            26  C5x C    28.2922  -15.0261
            27  C1x C    23.3966  -19.2389
            28  C1x C    20.9749  -19.2273
            29  C1y C    30.7137  -12.2369
            30  C1y C    28.2922  -16.4206
            31  O5x O    29.5058  -14.3142
            32  C1y C    23.3906  -20.6336
            33  C1x C    31.9273  -12.9314
            34  C1x C    30.7020  -10.8307
            35  C2x C    29.5058  -17.1151
            36  C1a C    27.0726  -17.1151
            37  C2y C    24.5985  -21.3396
            38  O2a O    22.1711  -21.3222
            39  C1y C    33.1411  -12.2311
            40  C1x C    31.9156  -10.1246
            41  C2y C    29.5058  -18.5096
            42  C2x C    24.5868  -22.7343
            43  C1a C    25.8064  -20.6336
            44  C1a C    22.1653  -22.7284
            45  C1y C    33.1352  -10.8248
            46  O2a O    34.3490  -12.9254
            47  C1y C    30.7137  -19.2098
            48  C1a C    28.2863  -19.2098
            49  C2x C    25.7947  -23.4460
            50  O1a O    34.3490  -10.1129
            51  C1a C    35.5626  -12.2195
            52  C1y C    30.7137  -20.6043
            53  O1a O    31.9215  -18.4979
            54  C2x C    25.7889  -24.8407
            55  C5x C    31.9215  -21.2929
            56  O2a O    29.4941  -21.2929
            57  C2x C    26.9909  -25.5467
            58  C1y C    31.9215  -22.6933
            59  O5x O    33.1352  -20.5927
            60  C1a C    29.4884  -22.6993
            61  C2x C    28.2045  -24.8407
            62  C1x C    30.7137  -23.3935
            63  C1a C    33.1352  -23.3935
            64  C1y C    29.6109  -24.8407
            65  C1a C    29.9667  -26.1944
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 1 #Up
            53   49  54 2
            54   52  55 1
            55   52  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 1 #Down
            63   61  64 1
            64   64  65 1 #Down
            65    9  12 1
            66   22  28 1
            67   40  45 1
            68   62  64 1


entry: C07910
name: --- - Thalidomide
formula: C13H10N2O4
kcf:
ATOM        19
            1   N1y N    24.4297  -17.9205
            2   C1y C    25.8285  -17.9088
            3   C5x C    23.6163  -19.0616
            4   C5x C    23.6046  -16.7910
            5   C5x C    26.5422  -16.6857
            6   C1x C    26.5482  -19.1142
            7   C8y C    22.2821  -18.6228
            8   O5x O    24.0552  -20.3841
            9   C8y C    22.2763  -17.2300
            10  O5x O    24.0260  -15.4627
            11  N1x N    27.9293  -16.6506
            12  O5x O    25.8168  -15.4684
            13  C1x C    27.9761  -19.0791
            14  C8x C    21.0825  -19.3248
            15  C8x C    21.0590  -16.5452
            16  C5x C    28.6490  -17.8560
            17  C8x C    19.8653  -18.6402
            18  C8x C    19.8594  -17.2475
            19  O5x O    30.0477  -17.8326
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 2
            19    7   9 2
            20   13  16 1
            21   17  18 1


entry: C07911
name: --- - Phenylpropanolamine - (+-)-Phenylpropanolamine
formula: C9H13NO
kcf:
ATOM        11
            1   C8y C    24.5700  -19.5580
            2   C1c C    25.7798  -18.8659
            3   C8x C    24.5700  -20.9600
            4   C8x C    23.3602  -18.8659
            5   C1c C    25.7798  -17.4641
            6   O1a O    26.9955  -19.5580
            7   C8x C    23.3602  -21.6637
            8   C8x C    22.1445  -19.5580
            9   C1a C    24.5700  -16.7602
            10  N1a N    26.9955  -16.7602
            11  C8x C    22.1445  -20.9600
BOND        11
            1     2   1 1 #Up
            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 #Up
            10    7  11 1
            11    8  11 2


entry: C07912
name: --- - Tetrahydrozoline - 2-Tetralin-1-yl-4,5-dihydro-1H-imidazole
formula: C13H16N2
kcf:
ATOM        15
            1   C1y C     0.4759   -0.0414
            2   C8y C    -0.2379    0.3724
            3   C2y C     0.4724   -0.8655
            4   C1x C     1.1897    0.3690
            5   C8y C    -0.2345    1.2000
            6   C8x C    -0.9483   -0.0379
            7   N1x N     1.1414   -1.3517
            8   N2x N    -0.2000   -1.3517
            9   C1x C     1.1931    1.1931
            10  C1x C     0.4828    1.6069
            11  C8x C    -0.9483    1.6103
            12  C8x C    -1.6621    0.3724
            13  C1x C     0.8828   -2.1379
            14  C1x C     0.0586   -2.1379
            15  C8x C    -1.6621    1.2000
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15    9  10 1
            16   12  15 1
            17   13  14 1


entry: C07913
name: --- - Xylometazoline
formula: C16H24N2
kcf:
ATOM        18
            1   C8y C    24.8906  -19.2199
            2   C8y C    23.6552  -19.9308
            3   C8y C    24.8906  -17.7923
            4   C1b C    26.1318  -19.9308
            5   C8x C    22.4082  -19.2199
            6   C1a C    23.6552  -21.3700
            7   C8x C    23.6552  -17.0755
            8   C1a C    26.1318  -17.0755
            9   C2y C    27.3670  -19.2199
            10  C8y C    22.4082  -17.7923
            11  N1x N    28.6782  -19.8025
            12  N2x N    27.5244  -17.7981
            13  C1d C    21.1730  -17.0755
            14  C1x C    29.6338  -18.7363
            15  C1x C    28.9229  -17.5008
            16  C1a C    20.1008  -16.4229
            17  C1a C    20.4562  -18.0894
            18  C1a C    21.8373  -16.0616
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   13  18 1
            18    7  10 1
            19   14  15 1


entry: C07914
name: --- - Levobunolol
formula: C17H25NO3
kcf:
ATOM        21
            1   C8y C    20.6875  -19.4042
            2   C8y C    19.4721  -18.7064
            3   C8y C    21.8970  -18.7064
            4   C1x C    20.6875  -20.8000
            5   C8x C    19.4721  -17.3050
            6   C5x C    18.2567  -19.4042
            7   C8x C    21.8970  -17.3050
            8   O2a O    23.1068  -19.3983
            9   C1x C    19.4777  -21.5094
            10  C8x C    20.6875  -16.6070
            11  C1x C    18.2623  -20.8057
            12  O5x O    17.0469  -18.7122
            13  C1b C    24.3104  -18.7064
            14  C1c C    25.5258  -19.3983
            15  C1b C    26.7356  -18.7007
            16  O1a O    25.5258  -20.8000
            17  N1b N    27.9511  -19.3983
            18  C1d C    29.1607  -18.7007
            19  C1a C    30.3978  -19.4157
            20  C1a C    29.1616  -17.3187
            21  C1a C    30.3858  -17.9939
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1


entry: C07915
name: --- - Metipranolol
formula: C17H27NO4
kcf:
ATOM        22
            1   C8y C    21.7067  -17.6045
            2   C8y C    20.4955  -18.3091
            3   C8x C    21.7067  -16.2068
            4   O2a O    22.9182  -18.3091
            5   C8y C    19.2783  -17.6045
            6   C1a C    20.4955  -19.7068
            7   C8y C    20.4955  -15.5079
            8   C1b C    24.1352  -17.6045
            9   C8y C    19.2840  -16.2127
            10  C1a C    18.0728  -18.3033
            11  C1a C    20.4895  -14.1044
            12  C1c C    25.3466  -18.3091
            13  O7a O    18.0785  -15.5138
            14  C1b C    26.5638  -17.6045
            15  O1a O    25.3466  -19.7068
            16  C7a C    16.8672  -16.2127
            17  N1b N    27.7693  -18.3091
            18  C1a C    15.6500  -15.5138
            19  O7a O    16.8672  -17.6104
            20  C1c C    28.9806  -17.6045
            21  C1a C    30.1978  -18.3091
            22  C1a C    28.9806  -16.2068
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    7   9 1


entry: C07919
name: --- - Metocurine
formula: C40H48N2O6
kcf:
ATOM        48
            1   C8y C    18.7658  -16.9283
            2   C8y C    19.4561  -18.1218
            3   C1y C    19.4561  -15.7407
            4   C8y C    17.3909  -16.9283
            5   C8y C    18.7658  -19.3151
            6   O2x O    20.1171  -19.1923
            7   C1x C    20.1405  -14.4598
            8   N2y N    18.7658  -14.5415 #+
            9   C8x C    16.6949  -18.1218
            10  C1x C    16.6949  -15.7407
            11  C8y C    17.3909  -19.3151
            12  O2a O    19.4561  -20.5084
            13  C8y C    21.4919  -19.2098
            14  C8y C    21.5211  -14.5240
            15  C1x C    17.3909  -14.5415
            16  C1a C    19.4561  -13.3481
            17  C1a C    18.0521  -13.3188
            18  O2a O    16.6949  -20.5084
            19  C8x C    22.1763  -20.4090
            20  C8x C    22.1997  -18.0281
            21  C8x C    22.1939  -13.3247
            22  C8x C    22.2056  -15.7173
            23  C8x C    23.5511  -20.4207
            24  C8x C    23.5803  -18.0398
            25  C8y C    23.5744  -13.3188
            26  C8x C    23.5861  -15.7756
            27  C8y C    24.2472  -19.2332
            28  O2x O    26.3416  -13.3013
            29  C8y C    24.2647  -14.5006
            30  C1x C    25.6278  -19.2449
            31  C8y C    27.0259  -14.4946
            32  O2a O    25.6453  -14.4946
            33  C1y C    26.3298  -18.0633
            34  C8x C    26.3416  -15.6822
            35  C8y C    28.3948  -14.5006
            36  C1a C    25.4921  -15.7639
            37  C8y C    27.0202  -16.8698
            38  N2y N    27.0085  -19.2508 #+
            39  C8x C    29.0851  -15.6939
            40  O2a O    29.0969  -13.3130
            41  C8y C    28.3891  -16.8757
            42  C1x C    28.3831  -19.2566
            43  C1a C    26.3181  -20.4384
            44  C1a C    27.6871  -20.4324
            45  C1a C    28.4065  -12.1078
            46  C1x C    29.0734  -18.0690
            47  C1a C    15.2600  -20.5069
            48  C1a C    18.7569  -21.7206
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 2
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 2
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1
            38   35  39 2
            39   35  40 1
            40   37  41 2
            41   38  42 1
            42   38  43 1
            43   38  44 1
            44   40  45 1
            45   41  46 1
            46    9  11 2
            47   10  15 1
            48   24  27 2
            49   26  29 2
            50   34  37 1
            51   39  41 1
            52   42  46 1
            53   18  47 1
            54   12  48 1


entry: C07921
name: --- - Metyrosine - Metirosine
formula: C10H13NO3
kcf:
ATOM        14
            1   C1d C    23.2878  -17.0395
            2   C6a C    22.0871  -16.3457
            3   C1b C    24.4886  -16.3457
            4   C1a C    23.7659  -18.4385
            5   N1a N    22.6466  -18.3743
            6   O6a O    20.8862  -17.0395
            7   O6a O    22.0871  -14.9583
            8   C8y C    25.6953  -17.0395
            9   C8x C    25.6895  -18.4152
            10  C8x C    26.8903  -16.3400
            11  C8x C    26.8903  -19.1147
            12  C8x C    28.0912  -17.0278
            13  C8y C    28.0912  -18.4152
            14  O1a O    29.2920  -19.1147
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1


entry: C07927
name: --- - Carisoprodol
formula: C12H24N2O4
kcf:
ATOM        18
            1   N1a N    21.0497  -15.2573
            2   C7a C    22.2516  -14.5633
            3   O7a O    23.4536  -15.2573
            4   C1b C    24.6555  -14.5633
            5   C1d C    25.8574  -15.2573
            6   C1b C    27.0594  -14.5633
            7   O7a O    28.2613  -15.2573
            8   C7a C    29.4632  -14.5633
            9   N1b N    30.6652  -15.2573
            10  C1c C    31.8671  -14.5633
            11  O7a O    22.2516  -13.1756
            12  C1b C    25.8574  -16.6450
            13  C1a C    25.8574  -13.6612
            14  C1b C    27.0447  -17.3306
            15  O7a O    29.4632  -13.1756
            16  C1a C    31.8671  -13.1755
            17  C1a C    33.0751  -15.2607
            18  C1a C    27.0448  -18.7267
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    5  12 1
            12    5  13 1
            13   12  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   14  18 1


entry: C07928
name: --- - Chlorphenesin
formula: C9H11ClO3
kcf:
ATOM        13
            1   C8y C    24.6862  -15.9899
            2   C8x C    24.6862  -17.3924
            3   C8x C    23.4941  -15.2886
            4   O2a O    25.8784  -15.2886
            5   C8x C    23.4941  -18.0937
            6   C8x C    22.2318  -15.9899
            7   C1b C    27.1407  -15.9899
            8   C8y C    22.2318  -17.3924
            9   C1c C    28.3329  -15.2886
            10  X   Cl   21.0396  -18.0937
            11  O1a O    28.3329  -13.8860
            12  C1b C    29.5251  -15.9899
            13  O1a O    30.7454  -15.2985
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13   12  13 1


entry: C07930
name: --- - Chlorphenesin carbamate
formula: C10H12ClNO4
kcf:
ATOM        16
            1   C8y C    24.6862  -15.9899
            2   C8x C    24.6862  -17.3924
            3   C8x C    23.4941  -15.2886
            4   O2a O    25.8784  -15.2886
            5   C8x C    23.4941  -18.0937
            6   C8x C    22.2318  -15.9899
            7   C1b C    27.1407  -15.9899
            8   C8y C    22.2318  -17.3924
            9   C1c C    28.3329  -15.2886
            10  X   Cl   21.0396  -18.0937
            11  O1a O    28.3329  -13.8860
            12  C1b C    29.5251  -15.9899
            13  O7a O    30.7454  -15.2985
            14  C7a C    31.9290  -15.9949
            15  N1a N    33.1366  -15.3106
            16  O7a O    31.9176  -17.3924
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2


entry: C07931
name: --- - Chlorzoxazone
formula: C7H4ClNO2
kcf:
ATOM        11
            1   C8y C    21.0882  -14.4991
            2   C8y C    21.0823  -15.9033
            3   O2x O    22.4280  -14.0720
            4   C8x C    19.8829  -13.8029
            5   N5x N    22.4162  -16.3423
            6   C8x C    19.8829  -16.5997
            7   C8y C    23.2471  -15.2129
            8   C8x C    18.6660  -14.4991
            9   C8y C    18.6660  -15.8976
            10  O1a O    24.6396  -15.2072
            11  X   Cl   17.4491  -16.5937
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11    5   7 2
            12    8   9 1


entry: C07933
name: --- - Dantrolene sodium anhydrous
formula: C14H9N4O5. Na
kcf:
ATOM        24
            1   C8y C    22.8371  -16.5200
            2   C8y C    21.6206  -15.8206
            3   O2x O    23.9771  -15.6912
            4   C8x C    23.2719  -17.8598
            5   C8x C    20.4042  -16.5200
            6   C8x C    21.6206  -14.4103
            7   C8y C    25.1172  -16.5200
            8   C8x C    24.6822  -17.8598
            9   C8x C    19.1878  -15.8206
            10  C8x C    20.4042  -13.7110
            11  C2b C    26.3334  -15.8206
            12  C8y C    19.1878  -14.4103
            13  N2b N    27.5558  -16.5200
            14  N2b N    17.9656  -13.7110 #+
            15  N1y N    28.9129  -15.8206
            16  O3a O    16.7024  -14.5041
            17  O0  O    17.9714  -12.3007 #-
            18  C1x C    30.0649  -16.3847
            19  C5x C    28.9249  -14.4103
            20  C5x C    31.0051  -15.3389
            21  N2x N    30.3468  -14.1224 #-
            22  O5x O    27.8848  -13.7514
            23  O5x O    32.3099  -15.3450
            24  Z   Na   30.2400  -12.4600 #+
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 2
            10    7  11 1
            11    9  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 2
            23    7   8 2
            24   10  12 1
            25   20  21 1


entry: C07934
name: --- - Metaxalone
formula: C12H15NO3
kcf:
ATOM        16
            1   C8y C    23.9367  -19.7983
            2   C8x C    22.7254  -20.4970
            3   O2a O    25.1478  -20.4970
            4   C8x C    23.9367  -18.4007
            5   C8y C    21.5143  -19.7983
            6   C1b C    26.3590  -19.7983
            7   C8y C    22.7254  -17.7019
            8   C8x C    21.5143  -18.4007
            9   C1a C    20.3089  -20.4970
            10  C1y C    27.5643  -20.5028
            11  C1a C    22.7371  -16.2986
            12  O7x O    28.6941  -19.6760
            13  C1x C    27.9953  -21.8363
            14  C7x C    29.8295  -20.5028
            15  N1x N    29.3988  -21.8363
            16  O7x O    31.0525  -19.7983
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16    7   8 1
            17   14  15 1


entry: C07935
name: --- - Orphenadrine
formula: C18H23NO
kcf:
ATOM        20
            1   C1c C    25.0184  -18.3928
            2   C8y C    26.2330  -19.0935
            3   C8y C    23.8099  -19.0992
            4   O2a O    25.0184  -16.9972
            5   C8y C    27.4358  -18.3869
            6   C8x C    26.2330  -20.4889
            7   C8x C    23.8099  -20.5006
            8   C8x C    22.5953  -18.3928
            9   C1b C    26.2330  -16.2965
            10  C8x C    28.6445  -19.0818
            11  C1a C    27.4241  -16.9738
            12  C8x C    27.4417  -21.1779
            13  C8x C    22.5953  -21.2013
            14  C8x C    21.3750  -19.0992
            15  C1b C    26.2330  -14.9010
            16  C8x C    28.6504  -20.4832
            17  C8x C    21.3750  -20.5006
            18  N1c N    27.4358  -14.1946
            19  C1a C    27.4358  -12.7990
            20  C1a C    28.7904  -14.5566
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   12  16 2
            21   14  17 1


entry: C07937
name: --- - Riluzole
formula: C8H5F3N2OS
kcf:
ATOM        15
            1   C1d C    22.1906  -18.2535
            2   O2a O    23.4014  -17.5492
            3   X   F    20.9739  -17.5492
            4   X   F    22.1849  -19.6507
            5   X   F    20.9739  -18.9405
            6   C8y C    24.6065  -18.2535
            7   C8x C    25.8233  -17.5492
            8   C8x C    24.6065  -19.6507
            9   C8y C    27.0284  -18.2478
            10  C8x C    25.8233  -20.3494
            11  C8y C    27.0343  -19.6507
            12  S2x S    28.3616  -17.8053
            13  N5x N    28.3733  -20.0757
            14  C8y C    29.1882  -18.9346
            15  N1a N    30.5797  -18.8705
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   10  11 1
            16   13  14 2


entry: C07939
name: --- - Amantadine hydrochloride
formula: C10H17N. HCl
kcf:
ATOM        12
            1   C1z C    24.7039  -16.1170
            2   C1x C    23.6594  -16.7180
            3   C1x C    24.0855  -17.5814
            4   C1x C    25.7481  -16.7180
            5   N1a N    24.7096  -14.9036
            6   C1y C    23.6594  -17.9198
            7   C1y C    24.0855  -18.6957
            8   C1y C    25.7481  -17.9198
            9   C1x C    22.3759  -19.1626
            10  C1x C    24.7039  -18.5266
            11  C1x C    25.2406  -19.7693
            12  X   Cl   28.5598  -17.4299
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1


entry: C07941
name: --- - Biperiden
formula: C21H29NO
kcf:
ATOM        23
            1   C1y C    26.1802  -17.4819
            2   C1y C    24.9194  -16.8022
            3   C1x C    27.3367  -16.7730
            4   C1x C    25.8841  -15.8027
            5   C2x C    24.9021  -15.4077
            6   C1y C    27.3892  -15.3786
            7   C2x C    26.1048  -14.6988
            8   C1d C    26.1489  -18.8765
            9   C1b C    27.3522  -19.5277
            10  C1b C    28.5659  -18.7820
            11  N1y N    29.7956  -19.4476
            12  C8y C    24.9417  -19.6190
            13  C8x C    24.9417  -21.0121
            14  C8x C    23.7352  -18.9225
            15  C8x C    22.5287  -19.6190
            16  C8x C    22.5287  -21.0121
            17  C8x C    23.7352  -21.7086
            18  O1a O    26.1489  -20.2696
            19  C1x C    29.8336  -20.8269
            20  C1x C    31.0589  -21.4899
            21  C1x C    32.2457  -20.7603
            22  C1x C    32.2772  -19.3810
            23  C1x C    30.9824  -18.7180
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20    8  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   11  23 1


entry: C07943
name: --- - Entacapone
formula: C14H15N3O5
kcf:
ATOM        22
            1   C8y C    31.3722  -14.6764
            2   C8x C    32.5747  -13.9819
            3   C2b C    30.1583  -13.9819
            4   C8x C    31.3665  -16.0831
            5   C8y C    33.7944  -14.6764
            6   C2c C    28.9441  -14.6706
            7   C8y C    32.5747  -16.7893
            8   C8y C    33.7944  -16.0831
            9   N2b N    35.0085  -13.9819 #+
            10  C5a C    27.7359  -13.9759
            11  C3b C    28.9441  -16.0655
            12  O1a O    32.5221  -18.1901
            13  O1a O    35.0143  -16.7835
            14  O3a O    35.0143  -12.5751
            15  O0  O    36.2225  -14.6706 #-
            16  N1c N    26.5220  -14.6647
            17  O5a O    27.7418  -12.5694
            18  N3a N    27.7302  -16.7659
            19  C1b C    25.3138  -13.9643
            20  C1b C    26.5220  -16.0598
            21  C1a C    24.0998  -14.6589
            22  C1a C    25.3138  -16.7659
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 3
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22    7   8 1


entry: C07949
name: --- - Tolcapone
formula: C14H11NO5
kcf:
ATOM        20
            1   C8x C    20.6536  -17.2235
            2   C8y C    20.6536  -18.6241
            3   C8x C    21.8664  -19.3243
            4   C8x C    23.0794  -18.6241
            5   C8y C    23.0794  -17.2235
            6   C8x C    21.8664  -16.5233
            7   C8x C    25.5051  -18.6241
            8   C8y C    25.5051  -17.2235
            9   C5a C    24.2922  -16.5233
            10  C8y C    26.7180  -19.3243
            11  C8y C    27.9308  -18.6241
            12  C8y C    27.9308  -17.2235
            13  C8x C    26.7180  -16.5233
            14  C1a C    19.4408  -19.3243
            15  O5a O    24.2922  -15.1228
            16  O1a O    26.7180  -20.7245
            17  O1a O    29.1478  -19.3266
            18  N2b N    29.1478  -16.5210 #+
            19  O0  O    30.3457  -17.2127 #-
            20  O3a O    29.1478  -15.1230
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 2
            17   10  16 1
            18   11  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2


entry: C07952
name: --- - Chlorpromazine hydrochloride - Chloropromazine monohydrochloride
formula: C17H19ClN2S. HCl
kcf:
ATOM        22
            1   C8x C    21.4268  -17.0417
            2   C8x C    21.4268  -18.4443
            3   C8x C    22.6414  -19.1456
            4   C8y C    23.8562  -18.4443
            5   C8y C    23.8562  -17.0417
            6   C8x C    22.6414  -16.3404
            7   S2x S    25.0709  -19.1456
            8   C8y C    26.2856  -18.4443
            9   C8y C    26.2856  -17.0417
            10  N4y N    25.0709  -16.3404
            11  C8x C    27.5005  -19.1456
            12  C8x C    28.7151  -18.4443
            13  C8y C    28.7151  -17.0417
            14  C8x C    27.5005  -16.3404
            15  C1b C    25.0709  -14.9377
            16  C1b C    26.2877  -14.2352
            17  C1b C    27.4865  -14.9275
            18  N1c N    28.6756  -14.2410
            19  C1a C    29.8693  -14.9305
            20  C1a C    28.6758  -12.8340
            21  X   Cl   29.9339  -16.3381
            22  X   Cl   32.8304  -17.7102
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 1
            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: C07953
name: --- - Chlorprothixene
formula: C18H18ClNS
kcf:
ATOM        21
            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
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: C07955
name: --- - Fluphenazine enanthate - Prolixin enanthate
formula: C29H38F3N3O2S
kcf:
ATOM        38
            1   C8y C    14.2800  -18.9000
            2   C8y C    14.2800  -20.3000
            3   S2x S    15.4700  -21.0000
            4   C8y C    16.7300  -20.3000
            5   C8y C    16.7300  -18.9000
            6   N1y N    15.4700  -18.2000
            7   C8x C    17.9200  -21.0000
            8   C8x C    19.1100  -20.3000
            9   C8y C    19.1100  -18.9000
            10  C8x C    17.9200  -18.2000
            11  C8x C    13.0900  -18.2000
            12  C8x C    11.8300  -18.9000
            13  C8x C    11.8300  -20.3000
            14  C8x C    13.0900  -21.0000
            15  C1d C    20.3000  -18.2000
            16  X   F    21.4900  -17.5000
            17  X   F    21.0000  -19.3900
            18  X   F    19.6000  -17.0100
            19  C1b C    15.4700  -16.8000
            20  C1b C    16.6600  -16.1000
            21  C1b C    16.6600  -14.7000
            22  N1y N    17.8500  -14.0000
            23  C1x C    19.1100  -14.6300
            24  C1x C    20.3000  -13.9300
            25  N1y N    20.3000  -12.5300
            26  C1x C    19.0400  -11.8300
            27  C1x C    17.8500  -12.6000
            28  C1b C    21.5600  -11.8300
            29  C1b C    22.7500  -12.4600
            30  O7a O    23.9400  -11.7600
            31  C7a C    25.2000  -12.3900
            32  C1b C    26.3900  -11.6200
            33  O7a O    25.2000  -13.7900
            34  C1b C    27.6500  -12.3200
            35  C1b C    28.7700  -11.5500
            36  C1b C    30.0300  -12.1800
            37  C1b C    31.2200  -11.4100
            38  C1a C    32.4800  -12.1100
BOND        41
            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     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 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    9  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    6  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1


entry: C07956
name: --- - Fluphenazine depot - Fluphenazine decanoate - Prolixin decanoate
formula: C26H32F3N3O2S
kcf:
ATOM        35
            1   C8y C    25.2000  -18.2000
            2   N1y N    26.3900  -17.5000
            3   C8y C    25.2000  -19.6000
            4   C8x C    24.0100  -17.5000
            5   C8y C    27.6500  -18.2000
            6   S2x S    26.3900  -20.3000
            7   C8x C    24.0100  -20.3000
            8   C8x C    22.7500  -18.2000
            9   C8y C    27.6500  -19.6000
            10  C8x C    28.8400  -17.5000
            11  C8x C    22.7500  -19.6000
            12  C8x C    28.8400  -20.3000
            13  C8y C    30.0300  -18.2000
            14  C8x C    30.0300  -19.6000
            15  C1d C    31.2200  -17.5000
            16  X   F    32.4100  -16.8700
            17  X   F    30.5200  -16.3800
            18  X   F    31.9200  -18.6900
            19  C1b C    26.3900  -16.1700
            20  C1b C    27.5800  -15.4700
            21  C1b C    27.5800  -14.0700
            22  N1y N    28.7700  -13.3700
            23  C1x C    28.7700  -11.9700
            24  C1x C    29.9600  -14.0700
            25  C1x C    29.9600  -11.2700
            26  C1x C    31.2200  -13.3700
            27  N1y N    31.2200  -11.9700
            28  C1b C    32.4100  -11.2700
            29  C1b C    33.6000  -11.9700
            30  O7a O    34.7900  -11.2700
            31  C7a C    36.0500  -11.9700
            32  C1b C    37.2400  -11.2700
            33  O7a O    36.0500  -13.3700
            34  C1b C    38.5700  -11.9700
            35  C1a C    39.9000  -11.2700
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  33 2
            35   26  27 1
            36   31  32 1
            37   32  34 1
            38   34  35 1


entry: C07964
name: --- - Lithium carbonate
formula: CO3. 2Li
kcf:
ATOM        6
            1   C6a C    25.5499  -18.2626
            2   O6a O    25.5558  -16.8605
            3   O0  O    24.3347  -18.9579 #-
            4   O0  O    26.7592  -18.9637 #-
            5   Z   Li   24.4865  -21.1546 #+
            6   Z   Li   27.0339  -21.2949 #+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: C07965
name: --- - Tirofiban
formula: C22H36N2O5S
kcf:
ATOM        30
            1   C8y C    23.1371  -17.4663
            2   C1b C    21.9311  -16.7672
            3   C8x C    23.2012  -18.8529
            4   C8x C    24.3371  -16.7615
            5   C1c C    20.7252  -17.4663
            6   C8x C    24.3371  -19.5520
            7   C8x C    25.5431  -17.4606
            8   N1b N    20.7252  -18.8586
            9   C6a C    19.5133  -16.7672
            10  C8y C    25.5431  -18.8529
            11  S4a S    19.5832  -19.6277
            12  O6a O    18.3073  -17.4663
            13  O6a O    19.5133  -15.3749
            14  O2a O    26.7490  -19.5520
            15  C1b C    18.3073  -18.8586
            16  O3c O    20.7835  -20.5016
            17  O3c O    18.4531  -20.4957
            18  C1b C    27.9607  -18.8529
            19  C1b C    17.1016  -19.5577
            20  C1b C    29.1667  -19.5520
            21  C1b C    15.8956  -18.8586
            22  C1b C    30.3727  -18.8529
            23  C1a C    14.6896  -19.5577
            24  C1b C    31.5786  -19.5520
            25  C1y C    32.7846  -18.8529
            26  C1x C    33.9848  -19.5520
            27  C1x C    32.7788  -17.4606
            28  C1x C    35.1907  -18.8529
            29  C1x C    33.9848  -16.7615
            30  N1x N    35.1907  -17.4606
BOND        31
            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 #Down
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31   29  30 1


entry: C07966
name: --- - Cerivastatin
formula: C26H34FNO5
kcf:
ATOM        33
            1   C8y C    24.6761  -15.9195
            2   C8y C    24.6819  -17.3302
            3   C8y C    23.4578  -15.2259
            4   C8y C    25.8886  -15.2142
            5   C8y C    23.4635  -18.0414
            6   C2b C    25.8828  -18.0181
            7   C8y C    22.2569  -15.9254
            8   C1b C    23.4519  -13.8209
            9   C8x C    27.1010  -15.9195
            10  C8x C    25.8712  -13.8209
            11  N5x N    22.2511  -17.3360
            12  C1c C    23.4578  -19.4405
            13  C2b C    27.0953  -17.3243
            14  C1c C    21.0385  -15.2259
            15  O2a O    22.2452  -13.1273
            16  C8x C    28.3077  -15.2083
            17  C8x C    27.0778  -13.1156
            18  C1a C    22.2511  -20.1400
            19  C1a C    24.6761  -20.1400
            20  C1c C    28.3077  -18.0122
            21  C1a C    21.0385  -13.8209
            22  C1a C    19.8261  -15.9312
            23  C1a C    22.2394  -11.7340
            24  C8y C    28.3077  -13.8093
            25  C1b C    29.5203  -17.3186
            26  O1a O    28.3077  -19.4229
            27  X   F    29.5203  -13.1040
            28  C1c C    30.7327  -18.0064
            29  C1b C    31.9337  -17.3069
            30  O1a O    30.7327  -19.4055
            31  C6a C    33.1461  -18.0005
            32  O6a O    33.1520  -19.3996
            33  O6a O    34.3587  -17.3010
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7  11 2
            34   17  24 1


entry: C07967
name: --- - Bithionol
formula: C12H6Cl4O2S
kcf:
ATOM        19
            1   C8y C    23.9182  -14.7799
            2   S2a S    25.1300  -14.0834
            3   C8y C    22.7124  -14.0774
            4   C8x C    23.9182  -16.1791
            5   C8y C    26.3418  -14.7799
            6   C8y C    21.4947  -14.7799
            7   O1a O    22.7124  -12.6784
            8   C8y C    22.7124  -16.8816
            9   C8y C    27.5535  -14.0834
            10  C8x C    26.3358  -16.1791
            11  C8x C    21.4947  -16.1791
            12  X   Cl   20.2829  -14.0774
            13  X   Cl   22.7124  -18.2806
            14  C8y C    28.7653  -14.7799
            15  O1a O    27.5535  -12.6784
            16  C8y C    27.5476  -16.8816
            17  C8x C    28.7653  -16.1849
            18  X   Cl   29.9771  -14.0834
            19  X   Cl   27.5476  -18.2806
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19    8  11 1
            20   16  17 2


entry: C07968
name: --- - Diethylcarbamazine - N,N-Diethyl-4-methyl-1-piperazinecarboxamide
formula: C10H21N3O
kcf:
ATOM        14
            1   N1y N    26.4146  -18.0958
            2   C5a C    27.6254  -17.4031
            3   C1x C    26.4146  -19.4990
            4   C1x C    25.2094  -17.4031
            5   N1c N    28.8365  -18.1017
            6   O5a O    27.6254  -16.0001
            7   C1x C    25.2094  -20.2034
            8   C1x C    23.9926  -18.0958
            9   C1b C    28.8365  -19.4990
            10  C1b C    30.0474  -17.4031
            11  N1y N    23.9926  -19.4990
            12  C1a C    30.0474  -20.2034
            13  C1a C    31.2642  -18.1017
            14  C1a C    22.7758  -20.2034
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8  11 1


entry: C07970
name: --- - Ivermectin
formula: C48H74O14. C47H72O14
kcf:
ATOM        123
            1   C1z C    -1.0241   -0.6414
            2   C1x C    -1.0241   -1.0379
            3   O2x O    -1.3621   -0.4448
            4   O2x O    -0.6793   -0.8414
            5   C1x C    -1.0241   -0.2483
            6   C1y C    -1.3690   -1.2345
            7   C1y C    -1.7069   -0.6379
            8   C1y C    -0.3379   -0.6448
            9   C1x C    -0.6793   -0.0517
            10  C1x C    -1.7103   -1.0310
            11  O7x O    -1.3724   -1.6276
            12  C1x C    -2.0483   -0.4379
            13  C1y C    -0.3345   -0.2483
            14  C1c C     0.0069   -0.8414
            15  C7x C    -1.7172   -1.8172
            16  C2x C    -2.3931   -0.6345
            17  C1a C     0.0069   -0.0517
            18  C1b C     0.3483   -0.6448
            19  C1a C     0.0069   -1.2379
            20  C1y C    -1.7172   -2.2103
            21  O7x O    -2.0552   -1.6207
            22  C2y C    -2.7345   -0.4379
            23  C1a C     0.6931   -0.8448
            24  C1z C    -2.0517   -2.4035
            25  C2x C    -1.3793   -2.4069
            26  C1y C    -3.0759   -0.6345
            27  C1a C    -2.7345   -0.0414
            28  C1y C    -2.0517   -2.7966
            29  C2y C    -2.3931   -2.2034
            30  O1a O    -2.0552   -2.0035
            31  C2y C    -1.3793   -2.7966
            32  O2a O    -3.4207   -0.4379
            33  C1y C    -3.0759   -1.0310
            34  O2x O    -2.7379   -2.7966
            35  C1y C    -1.7172   -2.9897
            36  C1x C    -2.7379   -2.4035
            37  C2x C    -2.3931   -1.8172
            38  C1a C    -1.0345   -2.9931
            39  C1y C    -3.8828   -0.4379
            40  C2x C    -2.7345   -1.2276
            41  C1a C    -3.4207   -1.2310
            42  O1a O    -1.7207   -3.3862
            43  C2x C    -2.7345   -1.6207
            44  C1x C    -3.8828   -0.0448
            45  O2x O    -4.2241   -0.6379
            46  C1y C    -4.2241    0.1552
            47  C1y C    -4.5724   -0.4379
            48  C1y C    -4.5724   -0.0448
            49  O2a O    -4.2241    0.5517
            50  C1a C    -4.9138   -0.6379
            51  O2a O    -4.9138    0.1552
            52  C1a C    -3.8828    0.7483
            53  C1y C    -5.3138    0.1586
            54  C1x C    -5.3138    0.5552
            55  O2x O    -5.6552   -0.0414
            56  C1y C    -5.6586    0.7483
            57  C1y C    -5.9966    0.1552
            58  C1y C    -6.0000    0.5517
            59  O2a O    -5.6586    1.1448
            60  C1a C    -6.3414   -0.0448
            61  O1a O    -6.3448    0.7448
            62  C1a C    -5.3172    1.3483
            63  C1z C     4.5621    1.0483
            64  C1x C     4.5586    0.6517
            65  O2x O     4.2241    1.2483
            66  O2x O     4.9034    0.8517
            67  C1x C     4.5621    1.4414
            68  C1y C     4.2138    0.4586
            69  C1y C     3.8793    1.0517
            70  C1y C     5.2483    1.0448
            71  C1x C     4.9034    1.6414
            72  C1x C     3.8759    0.6586
            73  O7x O     4.2103    0.0655
            74  C1x C     3.5345    1.2517
            75  C1y C     5.2483    1.4414
            76  C1c C     5.5897    0.8483
            77  C7x C     3.8690   -0.1276
            78  C2x C     3.1931    1.0552
            79  C1a C     5.5931    1.6414
            80  C1a C     5.5897    0.4517
            81  C1a C     5.9310    1.0448
            82  C1y C     3.8690   -0.5172
            83  O7x O     3.5276    0.0690
            84  C2y C     2.8517    1.2552
            85  C1z C     3.5310   -0.7103
            86  C2x C     4.2069   -0.7138
            87  C1y C     2.5069    1.0552
            88  C1a C     2.8517    1.6517
            89  C1y C     3.5310   -1.1069
            90  C2y C     3.1931   -0.5138
            91  O1a O     3.5276   -0.3138
            92  C2y C     4.2069   -1.1035
            93  O2a O     2.1621    1.2552
            94  C1y C     2.5069    0.6586
            95  O2x O     2.8483   -1.1069
            96  C1y C     3.8690   -1.3000
            97  C1x C     2.8483   -0.7103
            98  C2x C     3.1897   -0.1276
            99  C1a C     4.5483   -1.3035
            100 C1y C     1.7000    1.2517
            101 C2x C     2.8517    0.4621
            102 C1a C     2.1621    0.4621
            103 O1a O     3.8655   -1.6965
            104 C2x C     2.8483    0.0690
            105 C1x C     1.7000    1.6483
            106 O2x O     1.3586    1.0517
            107 C1y C     1.3586    1.8448
            108 C1y C     1.0138    1.2517
            109 C1y C     1.0138    1.6483
            110 O2a O     1.3586    2.2414
            111 C1a C     0.6690    1.0517
            112 O2a O     0.6690    1.8448
            113 C1a C     1.7000    2.4414
            114 C1y C     0.2724    1.8483
            115 C1x C     0.2690    2.2448
            116 O2x O    -0.0724    1.6483
            117 C1y C    -0.0759    2.4414
            118 C1y C    -0.4138    1.8448
            119 C1y C    -0.4172    2.2414
            120 O2a O    -0.0793    2.8379
            121 C1a C    -0.7552    1.6448
            122 O1a O    -0.7586    2.4379
            123 C1a C     0.2655    3.0379
BOND        135
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   14  19 1
            19   20  15 1 #Down
            20   15  21 2
            21   16  22 2
            22   18  23 1
            23   20  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1
            27   24  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   25  31 2
            31   26  32 1 #Down
            32   26  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   31  38 1
            38   39  32 1 #Down
            39   33  40 1
            40   33  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1
            43   39  44 1
            44   39  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Up
            49   47  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52   53  51 1 #Down
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 1 #Up
            59   57  60 1 #Up
            60   58  61 1 #Down
            61   59  62 1
            62   63  64 1
            63   63  65 1
            64   63  66 1 #Down
            65   63  67 1 #Up
            66   64  68 1
            67   65  69 1
            68   66  70 1
            69   67  71 1
            70   68  72 1
            71   68  73 1 #Up
            72   69  74 1
            73   70  75 1
            74   70  76 1 #Up
            75   73  77 1
            76   74  78 1
            77   75  79 1 #Down
            78   76  80 1
            79   76  81 1
            80   82  77 1 #Down
            81   77  83 2
            82   78  84 2
            83   82  85 1
            84   82  86 1
            85   84  87 1
            86   84  88 1
            87   85  89 1
            88   85  90 1
            89   85  91 1 #Down
            90   86  92 2
            91   87  93 1 #Down
            92   87  94 1
            93   89  95 1
            94   89  96 1
            95   90  97 1
            96   90  98 2
            97   92  99 1
            98  100  93 1 #Down
            99   94 101 1
            100  94 102 1 #Down
            101  96 103 1 #Up
            102  98 104 1
            103 100 105 1
            104 100 106 1
            105 105 107 1
            106 106 108 1
            107 107 109 1
            108 107 110 1 #Up
            109 108 111 1 #Up
            110 109 112 1 #Down
            111 110 113 1
            112 114 112 1 #Down
            113 114 115 1
            114 114 116 1
            115 115 117 1
            116 116 118 1
            117 117 119 1
            118 117 120 1 #Up
            119 118 121 1 #Up
            120 119 122 1 #Down
            121 120 123 1
            122   7  10 1
            123   9  13 1
            124  31  35 1
            125  34  36 1
            126  40  43 2
            127  47  48 1
            128  57  58 1
            129  69  72 1
            130  71  75 1
            131  92  96 1
            132  95  97 1
            133 101 104 2
            134 108 109 1
            135 118 119 1


entry: C07971
name: --- - Metrifonate - Trichlorfon
formula: C4H8Cl3O4P
kcf:
ATOM        12
            1   C1c C    23.6267  -16.3786
            2   P1b P    22.2173  -16.3786
            3   C1d C    24.3225  -17.5892
            4   O1a O    24.3225  -15.1681
            5   O2b O    20.8138  -16.3786
            6   O2b O    22.2173  -17.7880
            7   O3b O    22.2173  -14.9751
            8   X   Cl   23.6267  -18.7998
            9   X   Cl   25.7203  -17.5892
            10  X   Cl   25.3109  -18.5774
            11  C1a C    20.1237  -15.1681
            12  C1a C    21.0068  -18.4838
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    5  11 1
            11    6  12 1


entry: C07973
name: --- - Piperazine - Diethylenediamine
formula: C4H10N2
kcf:
ATOM        6
            1   C1x C    20.0317  -16.6816
            2   C1x C    20.0317  -18.0785
            3   N1x N    21.2481  -15.9832
            4   N1x N    21.2481  -18.7827
            5   C1x C    22.4586  -16.6816
            6   C1x C    22.4586  -18.0785
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1


entry: C07974
name: --- - Suramin
formula: C51H40N6O23S6
kcf:
ATOM        86
            1   C8y C    -4.1172    0.6621
            2   C8y C    -4.6241    0.9517
            3   C8y C    -3.6172    0.9586
            4   C8y C    -4.1138    0.0759
            5   C8y C    -4.6276    1.5379
            6   C8x C    -5.1276    0.6586
            7   N1b N    -3.1103    0.6655
            8   C8x C    -3.6172    1.5414
            9   C8x C    -4.6172   -0.2138
            10  S4a S    -3.6138   -0.2138
            11  C8x C    -4.1241    1.8345
            12  S4a S    -5.1345    1.8310
            13  C8y C    -5.1241    0.0759
            14  C5a C    -2.6034    0.9621
            15  O1d O    -3.1069   -0.5069
            16  O3c O    -3.9069   -0.7172
            17  O3c O    -3.3207    0.2931
            18  O1d O    -5.6448    2.1241
            19  O3c O    -4.8483    2.3414
            20  O3c O    -5.5552    1.4172
            21  S4a S    -5.6310   -0.2207
            22  C8y C    -2.1069    0.6793
            23  O5a O    -2.6069    1.5483
            24  O1d O    -6.1414   -0.5103
            25  O3c O    -5.9276    0.2897
            26  O3c O    -5.3448   -0.7241
            27  C8x C    -2.1000    0.1069
            28  C8x C    -1.6138    0.9690
            29  C8y C    -1.6138   -0.1724
            30  C8x C    -1.1172    0.6828
            31  N1b N    -1.6103   -0.7414
            32  C8y C    -1.1172    0.1138
            33  C5a C    -2.1000   -1.0310
            34  C1a C    -0.6207   -0.1724
            35  C8y C    -2.0966   -1.6035
            36  O5a O    -2.6000   -0.7448
            37  C8x C    -1.6035   -1.8793
            38  C8x C    -2.5931   -1.8828
            39  C8y C    -1.6035   -2.4586
            40  C8x C    -2.5966   -2.4586
            41  N1b N    -0.8966   -2.7724
            42  C8x C    -2.0966   -2.7483
            43  C5a C    -0.0207   -2.4448
            44  N1b N     0.8207   -2.6655
            45  O5a O    -0.0207   -1.8724
            46  C8y C     1.6310   -2.3897
            47  C8x C     1.6276   -1.8241
            48  C8x C     2.1276   -2.6724
            49  C8y C     2.1207   -1.5345
            50  C8x C     2.6172   -2.3897
            51  C5a C     2.1172   -0.9655
            52  C8x C     2.6172   -1.8207
            53  N1b N     1.6207   -0.6759
            54  O5a O     2.6103   -0.6724
            55  C8y C     1.6172   -0.1069
            56  C8x C     2.1103    0.1724
            57  C8y C     1.1241    0.1655
            58  C8y C     2.1103    0.7414
            59  C8x C     1.1172    0.7379
            60  C1a C     0.6310   -0.1207
            61  C5a C     2.6000    1.0345
            62  C8x C     1.6138    1.0276
            63  N1b N     3.1103    0.7448
            64  O5a O     2.5931    1.6172
            65  C8y C     3.6138    1.0448
            66  C8y C     4.1138    0.7483
            67  C8x C     3.6138    1.6276
            68  C8y C     4.6207    1.0379
            69  C8y C     4.1138    0.1621
            70  C8x C     4.1207    1.9172
            71  C8y C     4.6241    1.6241
            72  C8x C     5.1241    0.7414
            73  C8x C     4.6172   -0.1276
            74  S4a S     3.6103   -0.1276
            75  S4a S     5.1345    1.9172
            76  C8y C     5.1207    0.1586
            77  O1d O     3.1069   -0.4207
            78  O3c O     3.9034   -0.6310
            79  O3c O     3.3207    0.3793
            80  O1d O     5.6414    2.2103
            81  O3c O     4.8448    2.4276
            82  O3c O     5.5517    1.5035
            83  S4a S     5.6276   -0.1345
            84  O1d O     6.1345   -0.4276
            85  O3c O     5.3310   -0.6379
            86  O3c O     5.9172    0.3759
BOND        93
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   10  17 2
            17   12  18 1
            18   12  19 2
            19   12  20 2
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   21  24 1
            24   21  25 2
            25   21  26 2
            26   22  27 2
            27   22  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 2
            36   35  37 2
            37   35  38 1
            38   37  39 1
            39   38  40 2
            40   39  41 1
            41   39  42 2
            42   41  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   46  48 2
            48   47  49 2
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   51  53 1
            53   51  54 2
            54   53  55 1
            55   55  56 2
            56   55  57 1
            57   56  58 1
            58   57  59 2
            59   57  60 1
            60   58  61 1
            61   58  62 2
            62   61  63 1
            63   61  64 2
            64   63  65 1
            65   65  66 1
            66   65  67 2
            67   66  68 2
            68   66  69 1
            69   67  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   71  75 1
            75   72  76 2
            76   74  77 1
            77   74  78 2
            78   74  79 2
            79   75  80 1
            80   75  81 2
            81   75  82 2
            82   76  83 1
            83   83  84 1
            84   83  85 2
            85   83  86 2
            86    8  11 1
            87    9  13 1
            88   30  32 1
            89   40  42 1
            90   50  52 2
            91   59  62 1
            92   70  71 2
            93   73  76 1


entry: C07982
name: --- - Imipramine hydrochloride
formula: C19H24N2. HCl
kcf:
ATOM        22
            1   N1y N    24.1328  -17.0860
            2   C8y C    23.3733  -16.0871
            3   C8y C    25.5874  -17.0803
            4   C1b C    24.1386  -18.5407
            5   C8y C    23.3792  -14.7316
            6   C8x C    22.1990  -16.7823
            7   C8y C    26.4872  -16.2566
            8   C8x C    25.8504  -18.2779
            9   C1b C    22.8767  -19.2710
            10  C1x C    24.9682  -13.7619
            11  C8x C    22.1990  -14.0424
            12  C8x C    21.0074  -16.0987
            13  C1x C    26.4813  -14.6616
            14  C8x C    27.6555  -16.6245
            15  C8x C    27.0187  -18.6459
            16  C1b C    21.6090  -18.5466
            17  C8x C    21.0131  -14.7259
            18  C8x C    27.9185  -17.8105
            19  N1c N    20.3531  -19.2768
            20  C1a C    19.0970  -18.5466
            21  C1a C    20.3588  -20.7314
            22  X   Cl   28.9350  -15.0530
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   10  13 1
            22   12  17 1
            23   15  18 1


entry: C07995
name: --- - Magnesium salicylate - Magnesium salicylate anhydrous
formula: C14H10MgO6
kcf:
ATOM        21
            1   C8y C    28.7228  -17.6460
            2   C7a C    27.5331  -16.9578
            3   C8y C    28.6937  -19.0225
            4   C8x C    29.9301  -16.9871
            5   O7a O    26.3432  -17.6460
            6   O7a O    27.5331  -15.5814
            7   C8x C    29.8717  -19.7340
            8   O1a O    27.4922  -19.6933
            9   C8x C    31.1024  -17.7044
            10  Z   Mg   24.5293  -16.7420
            11  C8x C    31.0733  -19.0749
            12  O7a O    23.1587  -17.6753
            13  C7a C    21.9689  -18.3576
            14  C8y C    21.9689  -19.7340
            15  O7a O    20.7850  -17.6753
            16  C8y C    23.1587  -20.4222
            17  C8x C    20.7791  -20.4222
            18  C8x C    23.1587  -21.7987
            19  O1a O    24.3426  -19.7340
            20  C8x C    20.7791  -21.7987
            21  C8x C    21.9689  -22.4869
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21    9  11 2
            22   20  21 1


entry: C07996
name: --- - Dehydroemetine
formula: C29H38N2O4
kcf:
ATOM        35
            1   C1a C    20.9285  -10.7739
            2   C1a C    20.9285  -12.1733
            3   O2a O    22.1403  -12.8729
            4   C8y C    23.3523  -12.1733
            5   C8y C    23.3523  -10.7739
            6   O2a O    22.1403  -10.0742
            7   C8x C    24.5641  -12.8729
            8   C8y C    25.7760  -12.1733
            9   C8y C    25.7760  -10.7739
            10  C8x C    24.5641  -10.0742
            11  C1y C    26.9879  -12.8729
            12  N1y N    28.1998  -12.1733
            13  C1x C    28.1998  -10.7739
            14  C1x C    26.9879  -10.0742
            15  C1x C    26.9879  -14.2724
            16  C2y C    28.1998  -14.9721
            17  C2y C    29.4116  -14.2724
            18  C1x C    29.4116  -12.8729
            19  C1b C    28.1998  -16.3714
            20  C1y C    29.4116  -17.0711
            21  C1b C    30.6235  -14.9721
            22  C1a C    31.8581  -14.2590
            23  N1x N    28.1998  -17.7708
            24  C1x C    28.1998  -19.1702
            25  C1x C    29.4116  -19.8698
            26  C8y C    30.6235  -19.1702
            27  C8y C    30.6235  -17.7708
            28  C8x C    31.8354  -19.8698
            29  C8y C    33.0473  -19.1702
            30  C8y C    33.0473  -17.7708
            31  C8x C    31.8354  -17.0711
            32  O2a O    34.2592  -19.8698
            33  C1a C    35.4710  -19.1702
            34  C1a C    35.4710  -17.7708
            35  O2a O    34.2592  -17.0711
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 1
            21   16  19 1
            22   20  19 1 #Down
            23   17  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   20  27 1
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   27  31 2
            36   29  32 1
            37   32  33 1
            38   34  35 1
            39   30  35 1


entry: C07997
name: --- - Eflornithine - DL-Ornithine, 2-(difluoromethyl)-
formula: C6H12F2N2O2
kcf:
ATOM        12
            1   C1d C    28.8680  -15.4000
            2   C1b C    30.0777  -16.1013
            3   C6a C    28.8563  -13.9974
            4   C1c C    27.6643  -16.1013
            5   N1a N    28.8563  -16.7909
            6   C1b C    31.2874  -15.4000
            7   O6a O    30.0720  -13.2845
            8   O6a O    27.6349  -13.3078
            9   X   F    26.4486  -15.4058
            10  X   F    27.6643  -17.5039
            11  C1b C    32.5031  -16.1013
            12  N1a N    33.7128  -15.4000
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11   11  12 1


entry: C07999
name: --- - Furazolidone
formula: C8H7N3O5
kcf:
ATOM        16
            1   C7x C    34.3700  -14.3500
            2   N1y N    34.3700  -15.7500
            3   N2b N    33.1800  -16.4500
            4   C2b C    31.9900  -15.8200
            5   C8y C    30.8000  -16.4500
            6   O2x O    29.6800  -15.6800
            7   C8y C    28.5600  -16.4500
            8   C8x C    28.9800  -17.7800
            9   C8x C    30.3100  -17.7800
            10  N2b N    27.3000  -15.7500 #+
            11  O0  O    26.1100  -16.4500 #-
            12  O3a O    27.3000  -14.3500
            13  C1x C    35.7700  -16.2400
            14  C1x C    36.5400  -15.0500
            15  O7x O    35.7700  -13.9300
            16  O7x O    33.2500  -13.5100
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2


entry: C08001
name: --- - Melarsoprol
formula: C12H15AsN6OS2
kcf:
ATOM        22
            1   Z   As   28.4609  -18.4932
            2   C8y C    27.2440  -19.1802
            3   S2x S    29.9460  -19.1455
            4   S2x S    28.6181  -17.1076
            5   C8x C    27.2324  -20.5835
            6   C8x C    26.0388  -18.4700
            7   C1y C    30.6849  -18.0391
            8   C1x C    29.9922  -16.8222
            9   C8x C    26.0155  -21.2763
            10  C8x C    24.8162  -19.1628
            11  C1b C    32.0766  -18.1963
            12  C8y C    24.8162  -20.5602
            13  O1a O    32.6355  -19.4831
            14  N1b N    23.5993  -21.2472
            15  C8y C    22.3998  -20.5426
            16  N5x N    21.1946  -21.2413
            17  N5x N    22.3998  -19.1454
            18  C8y C    19.9720  -20.5426
            19  C8y C    21.1946  -18.4467
            20  N5x N    19.9720  -19.1454
            21  N1a N    18.7551  -21.2413
            22  N1a N    21.1772  -17.0434
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22    7   8 1
            23   10  12 1
            24   19  20 2


entry: C08002
name: --- - Nifurtimox
formula: C10H13N3O5S
kcf:
ATOM        19
            1   S2x S    29.5495  -14.8204
            2   C1x C    29.5088  -16.2118
            3   C1x C    28.3735  -14.0925
            4   O3c O    29.5378  -13.4231
            5   O3c O    30.7547  -15.5248
            6   C1y C    28.2862  -16.8698
            7   C1x C    27.0808  -14.7446
            8   N1y N    27.1101  -16.1303
            9   C1a C    28.3096  -18.2670
            10  N2b N    25.8932  -16.7883
            11  C2b C    24.6764  -16.0604
            12  C8y C    23.5411  -16.8056
            13  O2x O    23.0986  -18.1564
            14  C8x C    22.3882  -15.9731
            15  C8y C    21.6897  -18.1564
            16  C8x C    21.2472  -16.8056
            17  N2b N    20.8570  -19.3033 #+
            18  O3a O    19.4539  -19.1520
            19  O0  O    21.4334  -20.5901 #-
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19    7   8 1
            20   15  16 2


entry: C08005
name: --- - Alfentanil
formula: C21H32N6O3
kcf:
ATOM        30
            1   N1c N    28.4066  -16.4160
            2   C1z C    27.1765  -17.0982
            3   C8y C    29.6073  -17.1389
            4   C5a C    28.4240  -15.0170
            5   C1x C    27.1706  -18.5030
            6   C1x C    25.9756  -16.3870
            7   C1b C    28.3832  -17.8094
            8   C8x C    29.5899  -18.5380
            9   C8x C    30.8314  -16.4510
            10  C1b C    27.2115  -14.3058
            11  O5a O    29.6423  -14.3408
            12  C1x C    25.9582  -19.1908
            13  C1x C    24.7573  -17.0806
            14  O2a O    28.3656  -19.2083
            15  C8x C    30.7907  -19.2549
            16  C8x C    32.0381  -17.1739
            17  C1a C    26.0048  -14.9821
            18  N1y N    24.7456  -18.4856
            19  C1a C    29.5723  -19.9078
            20  C8x C    32.0907  -18.5730
            21  C1b C    23.5389  -19.1908
            22  C1b C    22.3381  -18.4796
            23  N4y N    21.1140  -19.1618
            24  C8y C    19.9888  -18.3223
            25  N5x N    20.6593  -20.4849
            26  N4y N    18.8347  -19.1268
            27  O5x O    20.0238  -16.9232
            28  N5x N    19.2602  -20.5375
            29  C1b C    17.6454  -18.4039
            30  C1a C    16.4272  -19.0859
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   13  18 1
            31   16  20 2
            32   26  28 1


entry: C08007
name: --- - Buprenorphine
formula: C30H43NO3
kcf:
ATOM        34
            1   C8y C     7.2100   -9.6600
            2   C8y C     7.2100  -11.0600
            3   C8y C     8.4000  -11.7600
            4   C8y C     9.6600  -11.0600
            5   C8x C     9.6600   -9.6600
            6   C8x C     8.4000   -8.9600
            7   C1z C     8.4000  -13.1600
            8   C1z C     9.6600  -13.8600
            9   C1y C    10.8500  -13.1600
            10  C1x C    10.8500  -11.7600
            11  C1y C     7.2100  -13.8600
            12  C1z C     7.2100  -15.2600
            13  C1y C     8.4000  -15.9600
            14  C1x C     9.6600  -15.2600
            15  C1a C     6.0200   -8.9600
            16  O2x O     6.3700  -12.6000
            17  C1x C     8.9600  -15.0500
            18  C1x C     7.9100  -14.0700
            19  C1x C     9.6600  -12.4600
            20  N1y N    12.0400  -13.8600
            21  C1x C    12.0400  -12.4600
            22  C1b C    13.2300  -13.1600
            23  C1y C    14.4200  -13.8600
            24  O2a O     6.0200  -15.9600
            25  C1d C     8.4000  -17.3600
            26  C1a C     4.8300  -15.2600
            27  C1x C    15.0895  -15.0674
            28  C1x C    15.8006  -13.8615
            29  O1a O     8.4000  -18.7600
            30  C1a C     7.0000  -17.3600
            31  C1d C    10.2900  -17.3600
            32  C1a C    11.6900  -17.3600
            33  C1a C    10.2900  -15.9600
            34  C1a C    10.2900  -18.7600
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 1
            17    1  15 1
            18   11  16 1 #Down
            19   16   2 1
            20    8  17 1 #Down
            21   18  17 1
            22    7  19 1 #Up
            23    9  20 1 #Up
            24   19  21 1
            25   20  22 1
            26   22  23 1
            27   20  21 1 #Up
            28   12  24 1 #Up
            29   12  18 1 #Down
            30   13  25 1 #Down
            31   24  26 1
            32   23  27 1
            33   23  28 1
            34   27  28 1
            35   25  29 1
            36   25  30 1
            37   25  31 1
            38   31  32 1
            39   31  33 1
            40   31  34 1


entry: C08010
name: --- - Dezocine
formula: C16H23NO
kcf:
ATOM        18
            1   C1z C    28.8400  -16.0300
            2   C8y C    27.6500  -15.3300
            3   C1y C    30.0300  -15.3300
            4   C1x C    30.0300  -16.7300
            5   C1a C    28.8400  -17.4300
            6   C8y C    27.6500  -13.9300
            7   C8x C    26.4600  -16.0300
            8   C1y C    30.0300  -13.9300
            9   C1x C    31.3600  -16.7300
            10  C1x C    28.8400  -13.2300
            11  C8x C    26.4600  -13.2300
            12  C8y C    25.2000  -15.3300
            13  C1x C    31.2200  -13.2300
            14  C1x C    32.4100  -15.7500
            15  C8x C    25.2000  -13.9300
            16  O1a O    24.0100  -16.0300
            17  C1x C    32.4100  -13.9300
            18  N1a N    31.2453  -16.0251
BOND        20
            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     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17    8  10 1
            18   12  15 2
            19   14  17 1
            20    3  18 1 #Up


entry: C08012
name: --- - Levomethadyl acetate
formula: C23H31NO2
kcf:
ATOM        26
            1   C1d C    25.7073  -19.5997
            2   C8y C    26.7037  -20.5903
            3   C8y C    24.7224  -20.5963
            4   C1c C    24.5010  -18.9004
            5   C1b C    26.9136  -18.8946
            6   C8x C    26.6980  -21.9890
            7   C8x C    27.9217  -19.8970
            8   C8x C    24.7224  -22.0006
            9   C8x C    23.5103  -19.8970
            10  O7a O    24.5010  -17.4960
            11  C1b C    23.2888  -19.5997
            12  C1c C    26.9077  -17.0760
            13  C8x C    27.9043  -22.6999
            14  C8x C    29.1222  -20.6020
            15  C8x C    23.5103  -22.6999
            16  C8x C    22.3040  -20.5963
            17  C7a C    23.2714  -16.7967
            18  C1a C    22.0767  -18.9004
            19  N1c N    28.1082  -16.3767
            20  C8x C    29.1163  -22.0006
            21  C8x C    22.3040  -22.0006
            22  C1a C    22.0651  -17.4901
            23  O7a O    23.2656  -15.3924
            24  C1a C    29.3203  -17.0701
            25  C1a C    28.1723  -14.9724
            26  C1a C    25.6740  -16.3690
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   19  25 1
            25   14  20 2
            26   16  21 2
            27   12  26 1


entry: C08014
name: --- - Levorphanol
formula: C17H23NO
kcf:
ATOM        19
            1   C1z C    24.4602  -19.7625
            2   C1y C    25.6370  -20.4324
            3   C8y C    24.4543  -18.3992
            4   C1x C    25.6312  -19.0750
            5   C1x C    23.2892  -20.4440
            6   C1y C    26.8080  -19.7508
            7   C1x C    25.6429  -21.7840
            8   C8y C    25.6312  -17.7233
            9   C8x C    23.2716  -17.7233
            10  C1x C    27.9675  -19.0691
            11  C1x C    23.3008  -21.7957
            12  C1x C    26.8080  -18.3932
            13  N1y N    27.9733  -20.4266
            14  C1x C    24.4776  -22.4715
            15  C8x C    25.6312  -16.3658
            16  C8y C    23.2716  -16.3658
            17  C1a C    29.3366  -20.4266
            18  C8x C    24.4543  -15.6783
            19  O1a O    22.0889  -15.6783
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19    8  12 1
            20   10  13 1
            21   11  14 1
            22   16  18 1


entry: C08018
name: --- - Oxycodone
formula: C18H21NO4
kcf:
ATOM        23
            1   C1z C    24.4381  -17.6672
            2   C8y C    24.4321  -16.3168
            3   C1z C    25.6030  -18.3338
            4   C1y C    23.2847  -18.3454
            5   C8y C    23.2672  -15.6445
            6   C8y C    25.5972  -15.6445
            7   C1y C    26.7623  -17.6499
            8   C1x C    25.6087  -19.6668
            9   O1a O    26.7623  -19.2729
            10  O2x O    22.5833  -17.0126
            11  C5x C    23.2905  -19.6784
            12  C8y C    23.2672  -14.2999
            13  C1x C    26.7623  -16.3109
            14  C8x C    25.5972  -14.2999
            15  N1y N    27.9213  -18.3221
            16  C1x C    24.4554  -20.3450
            17  O5x O    22.1139  -20.3391
            18  C8x C    24.4321  -13.6277
            19  O2a O    22.0966  -13.6277
            20  C1a C    29.2659  -18.3221
            21  C1x C    27.9213  -16.9998
            22  C1x C    25.6435  -17.0412
            23  C1a C    20.8657  -14.3423
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1


entry: C08019
name: --- - Oxymorphone
formula: C17H19NO4
kcf:
ATOM        22
            1   C1z C    23.5917  -17.6850
            2   C8y C    23.5857  -16.3337
            3   C1z C    24.7573  -18.3521
            4   C1y C    22.4376  -18.3637
            5   C8y C    22.4201  -15.6610
            6   C8y C    24.7515  -15.6610
            7   C1y C    25.9174  -17.6677
            8   C1x C    24.7630  -19.6859
            9   O1a O    25.9174  -19.2917
            10  O2x O    21.7357  -17.0300
            11  C5x C    22.4433  -19.6975
            12  C8y C    22.4201  -14.3156
            13  C1x C    25.9174  -16.3278
            14  C8x C    24.7515  -14.3156
            15  N1y N    27.0771  -18.3403
            16  C1x C    23.6090  -20.3645
            17  O5x O    21.2660  -20.3586
            18  C8x C    23.5857  -13.6429
            19  O1a O    21.2486  -13.6429
            20  C1a C    28.4226  -18.3403
            21  C1x C    27.0771  -17.0172
            22  C1x C    24.7979  -16.9886
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24    1  22 1 #Up
            25   22  21 1
            26   15  21 1 #Up


entry: C08021
name: --- - Remifentanil
formula: C20H28N2O5
kcf:
ATOM        27
            1   C1z C    26.5473  -20.3703
            2   N1c N    27.7483  -19.6823
            3   C1x C    26.5473  -21.7754
            4   C1x C    25.3346  -19.6766
            5   C7a C    27.2410  -21.5830
            6   C8y C    28.9552  -20.3820
            7   C5a C    27.7483  -18.2889
            8   C1x C    25.3346  -22.4810
            9   C1x C    24.1160  -20.3703
            10  O7a O    27.2410  -22.9766
            11  O7a O    28.4479  -20.8776
            12  C8x C    28.9494  -21.7813
            13  C8x C    30.1738  -19.6882
            14  C1b C    26.5415  -17.5892
            15  O5a O    28.9552  -17.5775
            16  N1y N    24.1160  -21.7754
            17  C1a C    27.9349  -24.1893
            18  C8x C    30.1621  -22.4927
            19  C8x C    31.3866  -20.3937
            20  C1a C    25.3229  -18.2889
            21  C1b C    22.9031  -22.4810
            22  C8x C    31.3807  -21.7930
            23  C1b C    21.6962  -21.7754
            24  C7a C    20.4835  -22.4810
            25  O7a O    19.2708  -21.7754
            26  O7a O    20.4776  -23.8804
            27  C1a C    18.0639  -22.4810
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16   10  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   18  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27    9  16 1
            28   19  22 2


entry: C08022
name: --- - Sufentanil
formula: C22H30N2O2S
kcf:
ATOM        27
            1   C1z C    28.0300  -16.4435
            2   N1c N    29.2387  -15.7369
            3   C1x C    28.0300  -17.8448
            4   C1x C    26.8155  -15.7369
            5   C1b C    29.2387  -17.1383
            6   C8y C    30.4475  -16.4318
            7   C5a C    29.2387  -14.3354
            8   C1x C    26.8155  -18.5455
            9   C1x C    25.6008  -16.4435
            10  O2a O    29.2387  -18.5339
            11  C8x C    30.4534  -17.8331
            12  C8x C    31.6562  -15.7252
            13  C1b C    28.0242  -13.6406
            14  O5a O    30.4475  -13.6347
            15  N1y N    25.6008  -17.8448
            16  C1a C    30.4475  -19.2405
            17  C8x C    31.6679  -18.5222
            18  C8x C    32.8707  -16.4259
            19  C1a C    26.8095  -14.3354
            20  C1b C    24.3863  -18.5455
            21  C8x C    32.8767  -17.8216
            22  C1b C    23.1775  -17.8448
            23  C8y C    21.9630  -18.5455
            24  C8x C    20.8476  -17.6988
            25  S2x S    21.5016  -19.8654
            26  C8x C    19.6915  -18.4930
            27  C8x C    20.1003  -19.8361
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   13  19 1
            19   15  20 1
            20   17  21 2
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    9  15 1
            28   18  21 1
            29   26  27 2


entry: C08024
name: --- - Hydrocodone - Dihydrocodeinone
formula: C18H21NO3
kcf:
ATOM        22
            1   C1z C    30.5900  -16.2400
            2   C8y C    30.5900  -14.9100
            3   C1y C    31.7800  -16.9400
            4   C1y C    29.4700  -16.8700
            5   C1x C    31.7800  -15.6100
            6   C8y C    29.4700  -14.2800
            7   C8y C    31.7800  -14.2800
            8   C1y C    32.9000  -16.2400
            9   C1x C    31.7800  -18.2000
            10  O2x O    28.2100  -15.5400
            11  C5x C    29.4700  -18.2000
            12  C1x C    34.0200  -15.6100
            13  C8y C    29.4700  -12.9500
            14  C1x C    32.9000  -14.9800
            15  C8x C    31.7800  -12.9500
            16  N1y N    34.0200  -16.9400
            17  C1x C    30.5900  -18.9000
            18  O5x O    28.4200  -18.9000
            19  C8x C    30.6600  -12.3200
            20  O2a O    28.4200  -12.3200
            21  C1a C    27.2300  -12.9500
            22  C1a C    35.4200  -16.9400
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1


entry: C08026
name: --- - Oxycodone hydrochloride
formula: C18H21NO4. HCl
kcf:
ATOM        24
            1   C1z C    24.3197  -17.6828
            2   C8y C    24.3137  -16.3313
            3   C1z C    25.4857  -18.3500
            4   C1y C    23.1653  -18.3617
            5   C8y C    23.1478  -15.6584
            6   C8y C    25.4799  -15.6584
            7   C1y C    26.6460  -17.6655
            8   C1x C    25.4914  -19.6842
            9   O1a O    26.6460  -19.2900
            10  O2x O    22.4633  -17.0277
            11  C5x C    23.1711  -19.6958
            12  C8y C    23.1478  -14.3126
            13  C1x C    26.6460  -16.3253
            14  C8x C    25.4799  -14.3126
            15  N1y N    27.8060  -18.3383
            16  C1x C    24.3371  -20.3630
            17  O5x O    21.9935  -20.3571
            18  C8x C    24.3137  -13.6398
            19  O2a O    21.9762  -13.6398
            20  C1a C    29.1518  -18.3383
            21  C1x C    27.8060  -17.0149
            22  C1x C    25.5262  -16.9863
            23  C1a C    20.7442  -14.3550
            24  X   Cl   29.4962  -14.9232
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1


entry: C08027
name: --- - Nalmefene
formula: C21H25NO3
kcf:
ATOM        25
            1   C1z C    22.5483  -17.6695
            2   C8y C    22.5483  -16.3636
            3   C1z C    23.7168  -18.3569
            4   C1y C    21.3799  -18.3569
            5   C1x C    23.7168  -16.9822
            6   C8y C    21.3799  -15.6763
            7   C8y C    23.7168  -15.6763
            8   C1y C    24.8852  -17.6695
            9   C1x C    23.7168  -19.6628
            10  O1a O    24.8165  -19.3191
            11  O2x O    20.6925  -16.8447
            12  C2y C    21.3799  -19.6628
            13  C1x C    26.1912  -16.9822
            14  C8y C    21.3799  -14.3703
            15  C1x C    24.8852  -16.3636
            16  C8x C    23.7168  -14.3703
            17  N1y N    26.1912  -18.3569
            18  C1x C    22.5483  -20.3501
            19  C2a C    20.2801  -20.3501
            20  C8x C    22.5483  -13.6830
            21  O1a O    20.2114  -13.6830
            22  C1b C    27.3596  -17.6695
            23  C1y C    28.5281  -18.3569
            24  C1x C    29.9028  -18.3569
            25  C1x C    29.2154  -19.5253
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    6  11 1
            24    8  15 1
            25   12  18 1
            26   17  13 1 #Up
            27   16  20 2
            28   24  23 1
            29   23  25 1
            30   25  24 1


entry: C08029
name: --- - Methacycline hydrochloride
formula: C22H22N2O8. HCl
kcf:
ATOM        33
            1   C1y C    25.9546  -18.9219
            2   C1z C    26.0012  -20.3249
            3   C1y C    27.1704  -18.2380
            4   C1y C    24.7445  -18.2087
            5   C2y C    24.7211  -21.0147
            6   C5x C    27.1296  -21.0381
            7   O1a O    25.9897  -21.7219
            8   C2y C    28.3747  -18.9570
            9   N1c N    27.1881  -16.3508
            10  C1y C    23.5228  -18.9044
            11  O1a O    24.7328  -16.7299
            12  C2y C    23.5111  -20.3073
            13  O1a O    24.6918  -22.4117
            14  C2y C    28.3571  -20.3600
            15  O5x O    27.1936  -22.4351
            16  O1a O    29.5846  -18.2438
            17  C2y C    22.3068  -18.1912
            18  C5x C    22.2951  -21.0030
            19  C5a C    29.5555  -21.0615
            20  C8y C    21.0852  -18.8927
            21  C2a C    22.3010  -16.7883
            22  C8y C    21.0792  -20.2956
            23  O5x O    22.3534  -22.4001
            24  N1a N    30.7773  -20.3774
            25  O5a O    29.5497  -22.4645
            26  C8x C    19.8751  -18.1853
            27  C8y C    19.8751  -20.9971
            28  C8x C    18.6533  -18.8927
            29  C8x C    18.6533  -20.2956
            30  O1a O    19.8574  -22.4001
            31  C1a C    28.3755  -15.6854
            32  C1a C    25.9773  -15.6308
            33  X   Cl   32.8467  -18.1151
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   19  25 2
            25   20  26 2
            26   22  27 2
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30    8  14 2
            31   10  12 1
            32   20  22 1
            33   28  29 2
            34    9  31 1
            35    9  32 1


entry: C08030
name: --- - Minocycline hydrochloride
formula: C23H27N3O7. HCl
kcf:
ATOM        34
            1   C1y C    24.6600  -16.6516
            2   C1z C    24.6717  -18.0317
            3   C1y C    25.8471  -15.9499
            4   C1x C    23.4495  -15.9792
            5   C2y C    23.4904  -18.7452
            6   C5x C    25.8763  -18.7100
            7   O1a O    24.6717  -19.4295
            8   C2y C    27.1159  -16.6282
            9   N1c N    25.8295  -14.5523
            10  C1y C    22.2624  -16.6867
            11  C2y C    22.2858  -18.0668
            12  O1a O    23.5138  -20.1429
            13  C2y C    27.0634  -18.0083
            14  O5x O    25.8880  -20.1135
            15  O1a O    28.2505  -15.9207
            16  C1a C    27.0342  -13.8388
            17  C1a C    24.6132  -13.8681
            18  C1x C    21.0519  -16.0084
            19  C5x C    21.0928  -18.7862
            20  C5a C    28.2798  -18.6983
            21  C8y C    19.8590  -16.7218
            22  C8y C    19.8822  -18.1136
            23  O5x O    21.0462  -20.1837
            24  N1a N    29.4844  -17.9849
            25  O5a O    28.2973  -20.0961
            26  C8y C    18.6309  -16.0435
            27  C8y C    18.6894  -18.8388
            28  C8x C    17.4380  -16.7686
            29  N1c N    18.6075  -14.6459
            30  C8x C    17.4614  -18.1662
            31  O1a O    18.7186  -20.2423
            32  C1a C    19.8063  -13.9264
            33  C1a C    17.3853  -13.9675
            34  X   Cl   32.7601  -16.8001
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33    8  13 2
            34   10  11 1
            35   21  22 2
            36   28  30 1


entry: C08031
name: --- - Erythromycin estolate - Erythromycin estorate
formula: C40H71NO14. C12H26O4S
kcf:
ATOM        72
            1   C1y C    25.5920  -14.1325
            2   C1z C    25.5920  -12.8189
            3   C1y C    24.4510  -14.7839
            4   O2a O    28.0410  -15.1601
            5   C1x C    24.4510  -12.1620
            6   O1a O    26.5829  -11.8671
            7   C1a C    26.8279  -13.2362
            8   C1y C    24.4510  -16.0976
            9   C1a C    23.5156  -13.7993
            10  C1y C    29.2241  -12.5150
            11  C1y C    24.4510  -10.8428
            12  O2a O    25.1635  -17.4057
            13  C1y C    23.3210  -16.7545
            14  C1y C    30.3498  -13.1811
            15  O2x O    29.1658  -11.2018
            16  C5x C    23.3210  -10.1914
            17  C1a C    25.5920  -10.1914
            18  C1y C    26.6244  -17.8084
            19  C7x C    22.1799  -16.0976
            20  C1a C    23.3210  -18.0680
            21  C1y C    31.5597  -12.5436
            22  O7a O    30.4085  -15.3086
            23  C1y C    30.3829  -10.5616
            24  C1y C    22.1799  -10.8428
            25  O5x O    23.3210   -8.8777
            26  C1x C    26.6244  -19.1166
            27  O2x O    27.7657  -17.1517
            28  O7x O    22.1799  -14.7839
            29  O7x O    21.1611  -17.0105
            30  C1x C    31.5760  -11.2352
            31  N1c N    32.6226  -13.2069
            32  C1a C    30.4019   -9.2505
            33  C1y C    22.1799  -12.1620
            34  C1a C    21.0444  -10.1914
            35  C1z C    27.7657  -19.7790
            36  C1y C    28.8955  -17.8084
            37  C1y C    21.0444  -14.1325
            38  C1z C    21.0444  -12.8189
            39  O1a O    23.3210  -12.8189
            40  C1y C    28.8955  -19.1166
            41  O2a O    27.7657  -21.0538
            42  C1a C    29.1572  -20.7254
            43  C1a C    30.0367  -17.1573
            44  C1b C    19.9087  -14.7839
            45  C1a C    19.8420  -13.3642
            46  O1a O    19.8420  -12.1565
            47  O1a O    30.0367  -19.7790
            48  C1a C    28.8232  -21.9778
            49  C1a C    20.0125  -15.8637
            50  C1a C    33.8237  -12.5252
            51  C7a C    31.5613  -15.9848
            52  O7a O    31.5613  -17.3340
            53  C1b C    32.6982  -15.3337
            54  C1a C    33.8454  -16.0017
            55  C1a C    32.6226  -14.5561
            56  S4a S    34.1047  -20.0437
            57  O2a O    35.3130  -19.3461
            58  C1b C    36.8005  -20.0437
            59  C1b C    38.0088  -19.3461
            60  C1b C    39.2171  -20.0437
            61  C1a C    40.4255  -19.3461
            62  O1d O    32.8964  -20.7413
            63  O3c O    33.3596  -18.8640
            64  O3c O    34.8498  -21.2234
            65  C1b C    36.8005  -20.0437
            66  C1b C    38.0088  -19.3461
            67  C1b C    36.8005  -20.0437
            68  C1b C    38.0088  -19.3461
            69  C1b C    36.8005  -20.0437
            70  C1b C    38.0088  -19.3461
            71  C1b C    36.8005  -20.0437
            72  C1b C    38.0088  -19.3461
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   22  51 1
            54   51  52 2
            55   51  53 1
            56   53  54 1
            57   31  55 1
            58   56  57 1
            59   60  61 1
            60   56  62 1
            61   56  63 2
            62   56  64 2
            63   57  58 1
            64   58  59 1
            65   59  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  60 1


entry: C08032
name: --- - Quinupristin
formula: C54H68N8O10S
kcf:
ATOM        73
            1   N1y N    26.2780  -20.4220
            2   C1y C    26.2780  -21.7212
            3   C5x C    27.5088  -19.7382
            4   C1x C    25.1155  -19.7382
            5   C5x C    27.4404  -22.4050
            6   C1x C    25.1155  -22.4050
            7   C1y C    23.9531  -20.4220
            8   N1x N    28.6713  -21.7212
            9   O5x O    27.4404  -23.7726
            10  C5x C    23.9531  -21.7212
            11  C1b C    22.7906  -19.7382
            12  C1y C    29.8337  -22.4050
            13  O5x O    22.7906  -22.4050
            14  S2a S    21.6282  -20.4220
            15  C8y C    29.8337  -23.7726
            16  C7x C    30.9962  -21.7212
            17  C1y C    20.4657  -19.7382
            18  C8x C    28.6713  -24.4564
            19  C8x C    30.9962  -24.4564
            20  O7x O    32.1587  -22.4050
            21  O7x O    30.9962  -20.3536
            22  C1y C    19.3032  -20.4220
            23  C1x C    20.4657  -18.3706
            24  C8x C    28.6713  -25.8240
            25  C8x C    30.9962  -25.7556
            26  C1y C    33.3211  -21.7212
            27  C1x C    18.6194  -19.2595
            28  C1x C    18.1408  -19.7382
            29  N1y N    19.3032  -17.6868
            30  C8x C    29.8337  -26.4394
            31  C1y C    34.4836  -22.4050
            32  C1x C    19.9870  -18.8492
            33  C1x C    18.1408  -18.3706
            34  N1b N    34.5520  -25.0034
            35  C5a C    35.7144  -25.6872
            36  C8y C    35.7144  -26.9864
            37  O5a O    36.8769  -25.0034
            38  C8y C    36.8769  -27.6702
            39  N5x N    34.5520  -27.6702
            40  C8x C    36.8769  -29.0378
            41  O1a O    38.0393  -26.9864
            42  C8x C    34.5520  -29.0378
            43  C8x C    35.7144  -29.7216
            44  C1y C    27.5088  -18.3706
            45  O5x O    28.6713  -20.4220
            46  N1y N    28.6713  -17.6184
            47  C1b C    26.2780  -17.7551
            48  C8y C    26.2780  -16.3875
            49  C8x C    27.4404  -15.6354
            50  C8x C    27.4404  -14.2678
            51  C8y C    26.2096  -13.6523
            52  C8x C    25.0472  -14.3361
            53  C8x C    25.0472  -15.7037
            54  N1c N    26.2096  -12.2847
            55  C1a C    27.4404  -11.6693
            56  C1a C    25.0472  -11.5326
            57  C5x C    29.8337  -18.3022
            58  C1a C    28.6713  -16.2508
            59  O5x O    29.8337  -19.6698
            60  C5x C    35.6460  -21.7212
            61  N1x N    35.6460  -20.3536
            62  O5x O    36.8085  -22.4050
            63  C1a C    33.3211  -23.6358
            64  C1y C    34.4836  -19.6698
            65  C5x C    34.4836  -18.3022
            66  C1b C    33.2527  -20.3536
            67  C1a C    32.2270  -19.2595
            68  O5x O    35.6460  -17.6184
            69  C1y C    32.9108  -17.0030
            70  C1y C    31.5432  -17.0030
            71  C1x C    33.3211  -15.7037
            72  C1x C    32.2270  -14.8832
            73  C1x C    31.1330  -15.7037
BOND        80
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1 #Down
            15   12  16 1
            16   17  14 1 #Up
            17   15  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   31  34 1 #Up
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   36  39 2
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43    7  10 1
            44   25  30 1
            45   29  32 1
            46   29  33 1
            47   42  43 2
            48    3  44 1
            49    3  45 2
            50   44  46 1
            51   44  47 1 #Down
            52   47  48 1
            53   48  49 2
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   48  53 1
            59   51  54 1
            60   54  55 1
            61   54  56 1
            62   46  57 1
            63   46  58 1
            64   57  59 2
            65   31  60 1
            66   60  61 1
            67   60  62 2
            68   26  63 1 #Down
            69   61  64 1
            70   64  65 1
            71   64  66 1 #Down
            72   66  67 1
            73   65  68 2
            74   70  69 1
            75   69  71 1
            76   71  72 1
            77   72  73 1
            78   70  73 1
            79   57  70 1
            80   69  65 1


entry: C08033
name: --- - Dalfopristin
formula: C34H50N4O9S
kcf:
ATOM        48
            1   C1y C    22.9028  -15.1249
            2   N1y N    24.2949  -15.1309
            3   C1y C    22.5359  -16.4702
            4   C7x C    21.6914  -14.4318
            5   C5x C    25.5005  -14.3504
            6   C1x C    24.7899  -16.3596
            7   C1x C    23.7066  -17.2390
            8   S4a S    21.3187  -17.1691
            9   O7x O    20.4801  -15.1249
            10  O7x O    21.6857  -13.0282
            11  C8y C    26.7061  -15.0609
            12  O5x O    25.4946  -12.9526
            13  C1b C    21.3187  -18.5612
            14  O3c O    20.1014  -17.8564
            15  O3c O    21.3829  -15.7655
            16  C1y C    19.2802  -14.4318
            17  N5x N    27.8709  -14.2979
            18  C8x C    27.0613  -16.4762
            19  C1b C    20.1073  -19.2484
            20  C1y C    19.2802  -13.0341
            21  C1c C    18.0688  -15.1190
            22  C8y C    28.9485  -15.1772
            23  O2x O    28.4534  -16.4761
            24  N1c N    20.1073  -20.6461
            25  C2x C    20.4801  -12.3410
            26  C1a C    18.2784  -12.0381
            27  C1a C    18.0629  -16.5227
            28  C1a C    16.8516  -14.4201
            29  C1x C    30.4277  -14.6124
            30  C1b C    18.8958  -21.3450
            31  C1b C    21.3246  -21.3276
            32  C2x C    20.4801  -10.9490
            33  C5x C    30.7831  -13.2611
            34  C1a C    17.6902  -20.6461
            35  C1a C    22.5302  -20.6230
            36  C5x C    21.6914  -10.2501
            37  C1x C    29.7987  -12.2710
            38  O5x O    32.1343  -12.8884
            39  N1x N    22.9028  -10.9374
            40  O5x O    21.6857   -8.8464
            41  C1y C    30.1598  -10.9198
            42  C1x C    24.1143  -10.2442
            43  C2x C    28.9485  -10.2268
            44  O1a O    31.4528  -10.3841
            45  C2x C    25.3257  -10.9315
            46  C2y C    27.7428  -10.9257
            47  C2x C    26.5313  -10.2385
            48  C1a C    27.7369  -12.3236
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   43  46 2
            46   45  47 2
            47   46  48 1
            48    6   7 1
            49   22  23 1
            50   46  47 1


entry: C08034
name: --- - Quinupristin-dalfopristin
formula: C53H67N9O10S. C34H50N4O9S
kcf:
ATOM        121
            1   C1y C    -4.1207    0.8207
            2   N1y N    -3.6172    0.8448
            3   C1y C    -4.2517    0.3345
            4   C7x C    -4.5586    1.0690
            5   C5x C    -3.1828    1.1000
            6   C1x C    -3.4379    0.3724
            7   C1x C    -3.8310    0.0586
            8   S4a S    -4.6931    0.0828
            9   O7x O    -4.9931    0.8207
            10  O7x O    -4.5586    1.5759
            11  C8y C    -2.7483    0.8448
            12  O5x O    -3.1862    1.6035
            13  C1b C    -4.6931   -0.4207
            14  O3c O    -5.1310   -0.1655
            15  O3c O    -4.6931    0.5897
            16  C1y C    -5.4276    1.0690
            17  N5x N    -2.3276    1.1172
            18  C8x C    -2.6207    0.3586
            19  C1b C    -5.1276   -0.6690
            20  C1y C    -5.4276    1.5724
            21  C1c C    -5.8655    0.8207
            22  C8y C    -1.9379    0.8000
            23  O2x O    -2.1172    0.3310
            24  N1c N    -5.1276   -1.1724
            25  C2x C    -4.9931    1.8241
            26  C1a C    -5.7897    1.9345
            27  C1a C    -5.8655    0.3172
            28  C1a C    -6.3035    1.0724
            29  C1x C    -1.4069    1.0035
            30  C1b C    -5.5655   -1.4241
            31  C1b C    -4.6897   -1.4172
            32  C2x C    -4.9931    2.3276
            33  C5x C    -1.2759    1.4931
            34  C1a C    -6.0035   -1.1724
            35  C1a C    -4.2552   -1.1621
            36  C5x C    -4.5586    2.5793
            37  C1x C    -1.6310    1.8517
            38  O5x O    -0.7897    1.6276
            39  N1x N    -4.1207    2.3310
            40  O5x O    -4.5586    3.0828
            41  C1y C    -1.5035    2.3379
            42  C1x C    -3.6828    2.5828
            43  C2x C    -1.9379    2.5862
            44  O1a O    -1.0345    2.5310
            45  C2x C    -3.2483    2.3310
            46  C2y C    -2.3724    2.3345
            47  C2x C    -2.8103    2.5828
            48  C1a C    -2.3759    1.8310
            49  N1y N     1.5724   -0.8517
            50  C1y C     1.5724   -1.3517
            51  C5x C     2.0069   -0.6034
            52  C1x C     1.1379   -0.6034
            53  C5x C     2.0035   -1.6035
            54  C1x C     1.1414   -1.6035
            55  C1y C     2.0069   -0.1000
            56  O5x O     2.4414   -0.8517
            57  C1y C     0.7069   -0.8552
            58  N1x N     2.4379   -1.3552
            59  O5x O     2.0000   -2.1034
            60  C5x C     0.7069   -1.3552
            61  C1b C     1.5724    0.1483
            62  N1y N     2.2552    0.3345
            63  C1b C     0.2724   -0.6034
            64  C1y C     2.8724   -1.6035
            65  O5x O     0.2690   -1.6035
            66  C8y C     1.5724    0.6483
            67  C5x C     2.7552    0.3345
            68  C1a C     2.2517    0.8379
            69  S2a S    -0.1621   -0.8552
            70  C8y C     2.8690   -2.1069
            71  C7x C     3.3069   -1.3517
            72  C8x C     2.0069    0.9034
            73  C8x C     1.1345    0.8966
            74  C1y C     3.0035    0.7690
            75  O5x O     2.8862   -0.1517
            76  C1y C    -0.5931   -0.6069
            77  C8x C     2.4310   -2.3552
            78  C8x C     3.3034   -2.3586
            79  O7x O     3.7414   -1.6035
            80  O7x O     3.3034   -0.8483
            81  C8x C     2.0035    1.4069
            82  C8x C     1.1310    1.4000
            83  N1y N     3.5034    0.7690
            84  C1x C     2.8483    1.2448
            85  C1y C    -1.0276   -0.8586
            86  C1x C    -0.5931   -0.1034
            87  C8x C     2.4310   -2.8586
            88  C8x C     3.3000   -2.8621
            89  C1y C     4.1759   -1.3517
            90  C8y C     1.5655    1.6552
            91  C5x C     3.7552    0.3379
            92  C1x C     3.6586    1.2448
            93  C1x C     3.2552    1.5379
            94  C1x C    -1.2828   -0.4241
            95  C1x C    -1.4655   -0.6069
            96  N1y N    -1.0276    0.1448
            97  C8x C     2.8621   -3.1103
            98  C1y C     4.6759   -1.3517
            99  C1a C     4.0448   -0.8655
            100 N1c N     1.5621    2.1586
            101 C1y C     4.2552    0.3379
            102 O5x O     3.4000   -0.0172
            103 C1x C    -0.7793   -0.2862
            104 C1x C    -1.4655   -0.1034
            105 C5x C     4.5034   -0.6000
            106 N1b N     4.6724   -1.8552
            107 C1a C     1.1241    2.4035
            108 C1a C     1.9931    2.4138
            109 N1x N     4.5069   -0.0966
            110 C1b C     4.7552    0.3379
            111 O5x O     4.0690   -0.3483
            112 C5a C     5.1069   -2.1034
            113 C1a C     5.0034    0.7724
            114 C8y C     5.1069   -2.6034
            115 O5a O     5.5414   -1.8483
            116 C8y C     5.5414   -2.8586
            117 N5x N     4.6690   -2.8517
            118 C8x C     5.5379   -3.3586
            119 O1a O     5.9724   -2.6000
            120 C8x C     4.6655   -3.3552
            121 C8x C     5.1000   -3.6069
BOND        130
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   43  46 2
            46   45  47 2
            47   46  48 1
            48   49  50 1
            49   49  51 1
            50   49  52 1
            51   50  53 1
            52   50  54 1
            53   51  55 1
            54   51  56 2
            55   52  57 1
            56   53  58 1
            57   53  59 2
            58   54  60 1
            59   55  61 1 #Down
            60   55  62 1
            61   57  63 1 #Down
            62   58  64 1
            63   60  65 2
            64   61  66 1
            65   62  67 1
            66   62  68 1
            67   63  69 1
            68   64  70 1 #Down
            69   64  71 1
            70   66  72 2
            71   66  73 1
            72   67  74 1
            73   67  75 2
            74   76  69 1 #Up
            75   70  77 2
            76   70  78 1
            77   71  79 1
            78   71  80 2
            79   72  81 1
            80   73  82 2
            81   74  83 1
            82   74  84 1
            83   76  85 1
            84   76  86 1
            85   77  87 1
            86   78  88 2
            87   79  89 1
            88   81  90 2
            89   83  91 1
            90   83  92 1
            91   84  93 1
            92   85  94 1
            93   85  95 1
            94   86  96 1
            95   87  97 2
            96   89  98 1
            97   89  99 1 #Down
            98   90 100 1
            99   91 101 1
            100  91 102 2
            101  94 103 1
            102  95 104 1
            103  98 105 1
            104  98 106 1 #Up
            105 100 107 1
            106 100 108 1
            107 101 109 1
            108 101 110 1 #Down
            109 105 111 2
            110 106 112 1
            111 110 113 1
            112 112 114 1
            113 112 115 2
            114 114 116 1
            115 114 117 2
            116 116 118 2
            117 116 119 1
            118 117 120 1
            119 118 121 1
            120   6   7 1
            121  22  23 1
            122  46  47 1
            123  57  60 1
            124  82  90 1
            125  88  97 1
            126  92  93 1
            127  96 103 1
            128  96 104 1
            129 105 109 1
            130 120 121 2


entry: C08037
name: --- - Benzalkonium chloride
formula: C9H13NR. Cl
comment: R = C12H25 - C14H29
kcf:
ATOM        12
            1   C8y C    22.5769  -17.7693
            2   C1b C    21.3841  -18.4532
            3   C8x C    23.7694  -18.4532
            4   C8x C    22.5769  -16.3953
            5   N1d N    20.2090  -17.7693 #+
            6   C8x C    24.9505  -17.7693
            7   C8x C    23.7694  -15.7114
            8   C1a C    20.2090  -16.3953
            9   C1a C    20.2324  -19.4588
            10  R   R    19.0165  -18.4532
            11  C8x C    24.9505  -16.3953
            12  X   Cl   17.5899  -15.2963 #-
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  11 2


entry: C08038
name: --- - Chlorhexidine gluconate - Hibitane gluconate
formula: C22H30Cl2N10. (C6H12O7)2
kcf:
ATOM        60
            1   C8y C    16.8144  -13.4247
            2   N1b N    18.0373  -14.1145
            3   C8x C    15.6073  -14.1145
            4   C8x C    16.8144  -12.0138
            5   C2c C    19.2364  -13.4090
            6   C8x C    14.4003  -13.4247
            7   C8x C    15.6073  -11.3083
            8   N1b N    20.4513  -14.1145
            9   N2a N    19.2364  -12.0138
            10  C8y C    14.4003  -12.0138
            11  C2c C    21.6662  -13.4090
            12  X   Cl   13.1774  -11.3083
            13  N1b N    22.8812  -14.1145
            14  N2a N    21.6662  -12.0138
            15  C1b C    24.0962  -13.4090
            16  C1b C    25.3189  -14.1145
            17  C1b C    26.5258  -13.4090
            18  C1b C    27.7409  -14.1145
            19  C1b C    28.9558  -13.4090
            20  C1b C    30.1627  -14.1066
            21  N1b N    31.3857  -13.4090
            22  C2c C    32.5927  -14.1066
            23  N1b N    33.8154  -13.4090
            24  N2a N    32.5927  -15.5098
            25  C2c C    35.0226  -14.1066
            26  N1b N    36.2454  -13.4090
            27  N2a N    35.0226  -15.5098
            28  C8y C    37.4524  -14.1066
            29  C8x C    37.4446  -15.5018
            30  C8x C    38.6516  -13.4013
            31  C8x C    38.6516  -16.1917
            32  C8x C    39.8666  -14.0909
            33  C8y C    39.8666  -15.4861
            34  X   Cl   41.0816  -16.1917
            35  C1c C    25.2602  -17.9134
            36  C1c C    26.4498  -18.6132
            37  C1c C    24.0707  -18.6132
            38  O1a O    25.2602  -16.5140
            39  C1c C    27.7093  -17.9134
            40  O1a O    26.4498  -20.0126
            41  C1b C    22.8811  -17.9134
            42  O1a O    24.0707  -20.0126
            43  C6a C    28.8988  -18.6132
            44  O1a O    27.7093  -16.5140
            45  O1a O    21.6216  -18.6132
            46  O6a O    30.0884  -17.9134
            47  O6a O    28.8988  -20.0126
            48  C1c C    25.2602  -17.9134
            49  C1c C    26.4498  -18.6132
            50  C1c C    27.7093  -17.9134
            51  C6a C    28.8988  -18.6132
            52  O6a O    30.0884  -17.9134
            53  O6a O    28.8988  -20.0126
            54  O1a O    27.7093  -16.5140
            55  O1a O    26.4498  -20.0126
            56  C1c C    24.0707  -18.6132
            57  C1b C    22.8811  -17.9134
            58  O1a O    21.6216  -18.6132
            59  O1a O    24.0707  -20.0126
            60  O1a O    25.2602  -16.5140
BOND        59
            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 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
            36   35  36 1
            37   35  37 1
            38   35  38 1 #Up
            39   36  39 1
            40   36  40 1 #Up
            41   37  41 1
            42   37  42 1 #Down
            43   39  43 1
            44   39  44 1 #Up
            45   41  45 1
            46   43  46 1
            47   43  47 2
            48   48  49 1
            49   48  56 1
            50   48  60 1 #Up
            51   49  50 1
            52   49  55 1 #Up
            53   56  57 1
            54   56  59 1 #Down
            55   50  51 1
            56   50  54 1 #Up
            57   57  58 1
            58   51  52 1
            59   51  53 2


entry: C08039
name: --- - Hexachlorophene
formula: C13H6Cl6O2
kcf:
ATOM        21
            1   C8y C    33.1052  -14.9500
            2   C8y C    33.1052  -16.2996
            3   C8y C    34.2739  -16.9744
            4   C8x C    35.4428  -16.2996
            5   C8y C    35.4428  -14.9500
            6   C8y C    34.2739  -14.2752
            7   C1b C    31.3292  -14.2752
            8   C8y C    29.5694  -14.9407
            9   C8y C    28.4248  -14.2799
            10  C8y C    27.2561  -14.9548
            11  C8x C    27.2562  -16.3044
            12  C8y C    28.4007  -16.9651
            13  C8y C    29.5694  -16.2903
            14  O1a O    34.2739  -12.9258
            15  X   Cl   36.6295  -14.2646
            16  X   Cl   34.2739  -18.3237
            17  X   Cl   31.9365  -16.9744
            18  O1a O    28.4247  -12.9258
            19  X   Cl   26.0691  -14.2694
            20  X   Cl   28.4009  -18.3238
            21  X   Cl   30.7624  -16.9791
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    5  15 1
            17    3  16 1
            18    2  17 1
            19    9  18 1
            20   10  19 1
            21   12  20 1
            22   13  21 1


entry: C08040
name: --- - Iodine aqueous - Iodine-potassium iodide complex
formula: KI3
kcf:
ATOM        4
            1   X   I     0.0000   -0.2069
            2   Z   K    -0.0034    0.6207
            3   X   I    -0.8276   -0.2069
            4   X   I     0.8310   -0.2034
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C08042
name: --- - Nitrofurazone - 5-Nitro-2-furaldehyde semicarbazone
formula: C6H6N4O4
kcf:
ATOM        14
            1   C8y C    22.3026  -16.8695
            2   O2x O    23.7074  -16.8695
            3   C8x C    21.8653  -15.5288
            4   N2b N    21.4748  -18.0121 #+
            5   C8y C    24.1505  -15.5288
            6   C8x C    23.0021  -14.7012
            7   O3a O    20.0758  -17.8664
            8   O0  O    22.0519  -19.3002 #-
            9   C2b C    25.2755  -14.7886
            10  N2b N    26.4878  -15.5114
            11  N1b N    27.7062  -14.8586
            12  C5a C    28.8895  -15.5929
            13  N1a N    30.1194  -14.9343
            14  O5a O    28.9128  -16.9862
BOND        14
            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     4   8 1
            8     5   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    5   6 2


entry: C08043
name: --- - Povidone-iodine - Polyvinylpyrrolidone-iodine complex
formula: (C6H9NO)n. xI2
kcf:
ATOM        12
            1   N1y N     0.3444  -16.9245
            2   C5x C     1.0134  -17.4141
            3   C1x C    -0.3246  -17.4141
            4   C1b C     0.3375  -16.1003
            5   C1x C     0.7582  -18.1969
            6   O5x O     1.7996  -17.1589
            7   C1x C    -0.0660  -18.1969
            8   C1a C     1.0478  -15.6831
            9   Z   *    -0.5660  -15.6969
            10  Z   *     2.0065  -16.0865
            11  X   I     3.3961  -16.7038
            12  X   I     4.2245  -16.7038
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     8  10 1
            10    5   7 1
            11   11  12 1


entry: C08045
name: --- - Amikacin sulfate
formula: C22H43N5O13. 2H2SO4
kcf:
ATOM        50
            1   C1y C    15.8911  -20.0917
            2   C1y C    15.8911  -21.4918
            3   C1y C    17.1037  -22.1919
            4   C1y C    18.3163  -21.4918
            5   C1y C    18.3163  -20.0917
            6   O2x O    17.1037  -19.3916
            7   O2a O    19.5475  -19.3806
            8   C1y C    20.7215  -18.6916
            9   C1y C    21.9390  -19.3830
            10  C1x C    23.1465  -18.6744
            11  C1y C    23.1366  -17.2742
            12  C1y C    21.9191  -16.5828
            13  C1y C    20.7116  -17.2914
            14  O2a O    21.9091  -15.1912
            15  C1y C    23.1185  -14.4816
            16  C1b C    14.6786  -19.3916
            17  O1a O    13.4830  -20.0821
            18  O1a O    14.6786  -22.1919
            19  N1a N    17.1037  -23.5918
            20  O1a O    19.5475  -22.2029
            21  N1b N    21.8791  -20.7913
            22  C5a C    23.1241  -21.4918
            23  C1c C    24.3367  -20.7918
            24  C1b C    25.5492  -21.4918
            25  C1b C    26.7618  -20.7918
            26  N1a N    27.9744  -21.4918
            27  O2x O    24.3273  -15.1681
            28  C1y C    25.5349  -14.4596
            29  C1y C    25.5250  -13.0594
            30  C1y C    24.3162  -12.3729
            31  C1y C    23.1086  -13.0814
            32  C1b C    26.7790  -15.1656
            33  N1a N    26.7891  -16.5912
            34  O1a O    26.7382  -12.3474
            35  O1a O    24.3061  -10.9910
            36  O1a O    21.8901  -12.3894
            37  O5a O    23.1319  -22.8917
            38  O1a O    24.3367  -19.3918
            39  N1a N    24.3106  -16.5852
            40  O1a O    19.5017  -16.6043
            41  S4a S    34.0227  -17.9915
            42  O3c O    34.0227  -19.3916
            43  O3c O    34.0227  -16.5914
            44  O1d O    35.4229  -17.9915
            45  O1d O    32.6226  -17.9915
            46  S4a S    34.0227  -17.9915
            47  O3c O    34.0227  -19.3916
            48  O3c O    34.0227  -16.5914
            49  O1d O    35.4229  -17.9915
            50  O1d O    32.6226  -17.9915
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up
            43   41  42 2
            44   41  43 2
            45   41  44 1
            46   41  45 1
            47   46  47 2
            48   46  48 2
            49   46  49 1
            50   46  50 1


entry: C08046
name: --- - Kanamycin sulfate - Kanamycin monosulfate
formula: C18H36N4O11. H2SO4
kcf:
ATOM        38
            1   O2a O    24.3819  -15.0560
            2   C1y C    25.5212  -14.3508
            3   O2x O    26.8019  -15.0412
            4   C1y C    28.0110  -14.3358
            5   C1y C    28.0014  -12.9351
            6   C1y C    26.7824  -12.2395
            7   C1y C    25.5733  -12.9518
            8   C1b C    29.2299  -15.0244
            9   N1a N    29.2396  -16.4252
            10  O1a O    24.3523  -12.2598
            11  C1y C    24.4011  -16.4567
            12  C1y C    25.6245  -17.1445
            13  C1x C    25.6415  -18.5478
            14  C1y C    24.4388  -19.2570
            15  C1y C    23.1455  -18.5763
            16  C1y C    23.1950  -17.1792
            17  N1a N    26.8296  -16.4253
            18  N1a N    24.4562  -20.6579
            19  O1a O    21.9780  -16.4929
            20  O2a O    22.0183  -19.2901
            21  C1y C    20.8094  -20.0012
            22  C1y C    20.8183  -21.4013
            23  C1y C    19.6093  -22.1054
            24  C1y C    18.3914  -21.4166
            25  C1y C    18.3826  -20.0166
            26  O2x O    19.5916  -19.3053
            27  O1a O    22.0368  -22.0904
            28  O1a O    17.1818  -22.1211
            29  C1b C    17.1642  -19.3204
            30  N1a N    19.6181  -23.5062
            31  O1a O    15.9544  -20.0320
            32  O1a O    26.7728  -10.8386
            33  O1a O    29.2107  -12.2228
            34  O1d O    33.5529  -17.8755
            35  S4a S    34.9467  -17.8755
            36  O3c O    34.9396  -19.2693
            37  O1d O    36.3405  -17.8755
            38  O3c O    34.9396  -16.4817
BOND        39
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36   34  35 1
            37   35  36 2
            38   35  37 1
            39   35  38 2


entry: C08047
name: --- - Netilmicin sulfate
formula: (C21H41N5O7)2. 5H2SO4
kcf:
ATOM        91
            1   S4a S    34.5560  -16.9156
            2   O1d O    33.1555  -16.9081
            3   O1d O    35.9564  -16.9156
            4   O3c O    34.5486  -15.5223
            5   O3c O    34.5486  -18.3159
            6   C1y C    21.0436  -17.3656
            7   C1y C    22.2491  -18.0736
            8   C1y C    21.0496  -15.9670
            9   O2a O    19.8266  -18.0444
            10  C1x C    23.4662  -17.3830
            11  N1b N    22.2374  -19.4837
            12  C1y C    22.2666  -15.2708
            13  O1a O    19.8441  -15.2591
            14  C1y C    18.6153  -18.7524
            15  C1y C    23.4603  -15.9847
            16  C1b C    23.4369  -20.1918
            17  O2a O    22.2959  -13.8721
            18  C1y C    18.6212  -20.1508
            19  O2x O    17.3982  -18.0502
            20  N1a N    24.8120  -15.6159
            21  C1a C    23.4253  -21.5844
            22  C1y C    23.5130  -13.1819
            23  C1y C    17.4099  -20.8528
            24  O1a O    19.8383  -20.8411
            25  C1x C    16.1811  -18.7641
            26  O2x O    24.7242  -13.8721
            27  C1y C    23.5130  -11.7775
            28  C1z C    16.1871  -20.1623
            29  N1b N    17.4276  -22.2515
            30  C2y C    25.9355  -13.1819
            31  C1x C    24.7242  -11.0753
            32  N1a N    22.3076  -11.0753
            33  C1a C    16.4269  -23.2403
            34  C2x C    25.9355  -11.7775
            35  C1b C    27.1585  -13.8721
            36  N1a N    27.1643  -15.2708
            37  C1a C    14.9703  -20.8760
            38  O1a O    14.9739  -19.4619
            39  S4a S    34.5560  -16.9156
            40  O1d O    33.1555  -16.9081
            41  O1d O    35.9564  -16.9156
            42  O3c O    34.5486  -15.5223
            43  O3c O    34.5486  -18.3159
            44  S4a S    34.5560  -16.9156
            45  O1d O    33.1555  -16.9081
            46  O1d O    35.9564  -16.9156
            47  O3c O    34.5486  -15.5223
            48  O3c O    34.5486  -18.3159
            49  S4a S    34.5560  -16.9156
            50  O1d O    33.1555  -16.9081
            51  O1d O    35.9564  -16.9156
            52  O3c O    34.5486  -15.5223
            53  O3c O    34.5486  -18.3159
            54  S4a S    34.5560  -16.9156
            55  O1d O    33.1555  -16.9081
            56  O1d O    35.9564  -16.9156
            57  O3c O    34.5486  -15.5223
            58  O3c O    34.5486  -18.3159
            59  C1y C    21.0436  -17.3656
            60  C1y C    22.2491  -18.0736
            61  C1x C    23.4662  -17.3830
            62  C1y C    23.4603  -15.9847
            63  N1a N    24.8120  -15.6159
            64  C1y C    22.2666  -15.2708
            65  C1y C    21.0496  -15.9670
            66  O1a O    19.8441  -15.2591
            67  O2a O    22.2959  -13.8721
            68  C1y C    23.5130  -13.1819
            69  O2x O    24.7242  -13.8721
            70  C2y C    25.9355  -13.1819
            71  C2x C    25.9355  -11.7775
            72  C1x C    24.7242  -11.0753
            73  C1y C    23.5130  -11.7775
            74  N1a N    22.3076  -11.0753
            75  C1b C    27.1585  -13.8721
            76  N1a N    27.1643  -15.2708
            77  N1b N    22.2374  -19.4837
            78  C1b C    23.4369  -20.1918
            79  C1a C    23.4253  -21.5844
            80  O2a O    19.8266  -18.0444
            81  C1y C    18.6153  -18.7524
            82  C1y C    18.6212  -20.1508
            83  C1y C    17.4099  -20.8528
            84  C1z C    16.1871  -20.1623
            85  C1x C    16.1811  -18.7641
            86  O2x O    17.3982  -18.0502
            87  C1a C    14.9703  -20.8760
            88  O1a O    14.9739  -19.4619
            89  N1b N    17.4276  -22.2515
            90  C1a C    16.4269  -23.2403
            91  O1a O    19.8383  -20.8411
BOND        90
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5    39  40 1
            6    39  41 1
            7    39  42 2
            8    39  43 2
            9    44  45 1
            10   44  46 1
            11   44  47 2
            12   44  48 2
            13   49  50 1
            14   49  51 1
            15   49  52 2
            16   49  53 2
            17   54  55 1
            18   54  56 1
            19   54  57 2
            20   54  58 2
            21    6   7 1
            22    6   8 1
            23    6   9 1 #Down
            24    7  10 1
            25    7  11 1 #Up
            26    8  12 1
            27    8  13 1 #Up
            28   14   9 1 #Down
            29   10  15 1
            30   11  16 1
            31   12  17 1 #Down
            32   14  18 1
            33   14  19 1
            34   15  20 1 #Up
            35   16  21 1
            36   22  17 1 #Down
            37   18  23 1
            38   18  24 1 #Down
            39   19  25 1
            40   22  26 1
            41   22  27 1
            42   23  28 1
            43   23  29 1 #Up
            44   26  30 1
            45   27  31 1
            46   27  32 1 #Down
            47   29  33 1
            48   30  34 2
            49   30  35 1
            50   35  36 1
            51   12  15 1
            52   25  28 1
            53   31  34 1
            54   28  37 1
            55   28  38 1 #Up
            56   59  60 1
            57   59  65 1
            58   59  80 1 #Down
            59   60  61 1
            60   60  77 1 #Up
            61   65  64 1
            62   65  66 1 #Up
            63   81  80 1 #Down
            64   61  62 1
            65   77  78 1
            66   64  67 1 #Down
            67   81  82 1
            68   81  86 1
            69   62  63 1 #Up
            70   78  79 1
            71   68  67 1 #Down
            72   82  83 1
            73   82  91 1 #Down
            74   86  85 1
            75   68  69 1
            76   68  73 1
            77   83  84 1
            78   83  89 1 #Up
            79   69  70 1
            80   73  72 1
            81   73  74 1 #Down
            82   89  90 1
            83   70  71 2
            84   70  75 1
            85   75  76 1
            86   64  62 1
            87   85  84 1
            88   72  71 1
            89   84  87 1
            90   84  88 1 #Up


entry: C08049
name: --- - Spectinomycin hydrochloride
formula: C14H24N2O7. 5H2O. 2HCl
kcf:
ATOM        30
            1   C1y C    20.9673  -17.2390
            2   C1y C    20.9673  -15.8454
            3   C1y C    19.7574  -17.9421
            4   O2x O    22.1836  -17.9358
            5   O2x O    22.1774  -15.1358
            6   C1y C    19.7574  -15.1548
            7   C1y C    18.5663  -17.2390
            8   N1b N    19.7574  -19.3232
            9   C1z C    23.4760  -17.3149
            10  C1y C    23.4633  -15.8390
            11  C1y C    18.5663  -15.8454
            12  O1a O    19.7574  -13.9195
            13  O1a O    17.3692  -17.9232
            14  C1a C    18.5602  -20.0074
            15  C5x C    24.7050  -17.9421
            16  O1a O    23.4697  -18.8925
            17  O2x O    24.7494  -15.1106
            18  N1b N    17.3756  -15.1548
            19  C1x C    25.9340  -17.3023
            20  O5x O    24.7177  -19.2535
            21  C1y C    25.9149  -15.8073
            22  C1a C    16.1781  -15.8454
            23  C1a C    27.0996  -15.1106
            24  X   Cl   31.4260  -15.3534
            25  O0  O    31.9141  -18.3518
            26  X   Cl   31.4260  -15.3534
            27  O0  O    31.9141  -18.3518
            28  O0  O    31.9141  -18.3518
            29  O0  O    31.9141  -18.3518
            30  O0  O    31.9141  -18.3518
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1


entry: C08050
name: --- - Sulfamethizole
formula: C9H10N4O2S2
kcf:
ATOM        17
            1   C8y C    24.4406  -16.8002
            2   S4a S    25.6548  -16.0880
            3   C8x C    24.4463  -18.2013
            4   C8x C    23.2262  -16.0996
            5   N1b N    26.8632  -16.7885
            6   O3c O    24.6507  -15.0955
            7   O3c O    26.6414  -15.0955
            8   C8x C    23.2321  -18.9019
            9   C8x C    22.0820  -16.8061
            10  C8y C    28.0717  -16.0822
            11  C8y C    22.0177  -18.2072
            12  S2x S    29.2801  -16.7828
            13  N5x N    28.3693  -14.7219
            14  N1a N    20.7918  -18.8959
            15  C8y C    30.3193  -15.8486
            16  N5x N    29.7471  -14.5759
            17  C1a C    31.7204  -15.8428
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2


entry: C08051
name: --- - Sulfacetamide sodium anhydrous
formula: C8H9N2O3S. Na
kcf:
ATOM        15
            1   C8y C    24.8445  -16.7474
            2   S4a S    26.0458  -16.0477
            3   C8x C    24.8445  -18.1527
            4   C8x C    23.6375  -16.0477
            5   N0  N    27.2586  -16.7474 #-
            6   O3c O    27.0370  -15.0507
            7   O3c O    25.0603  -15.0564
            8   C8x C    23.6375  -18.8466
            9   C8x C    22.4188  -16.7474
            10  C5a C    28.4715  -16.0477
            11  C8y C    22.4188  -18.1527
            12  C1a C    29.6784  -16.7474
            13  O5a O    28.4599  -14.6425
            14  N1a N    21.2000  -18.8407
            15  Z   Na   27.0527  -18.5390 #+
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14    9  11 2


entry: C08052
name: --- - Cinoxacin
formula: C12H10N2O5
kcf:
ATOM        19
            1   C8y C    22.3993  -17.8490
            2   C8y C    22.3993  -19.2489
            3   C8x C    23.6116  -19.9488
            4   C8y C    24.8240  -19.2489
            5   C8y C    24.8240  -17.8490
            6   C8x C    23.6116  -17.1490
            7   N4y N    26.0363  -19.9488
            8   N5x N    27.2486  -19.2489
            9   C8y C    27.2486  -17.8490
            10  C8y C    26.0363  -17.1490
            11  O6a O    29.6734  -17.8490
            12  C6a C    28.4610  -17.1490
            13  O2x O    21.0678  -17.4164
            14  C1x C    20.2450  -18.5489
            15  O2x O    21.0678  -19.6815
            16  O5x O    26.0363  -15.7491
            17  O6a O    28.4610  -15.7494
            18  C1b C    26.0363  -21.3487
            19  C1a C    27.2507  -22.0499
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17    2  15 1
            18   10  16 2
            19   12  17 2
            20    7  18 1
            21   18  19 1


entry: C08053
name: --- - Lomefloxacin hydrochloride
formula: C17H19F2N3O3. HCl
kcf:
ATOM        26
            1   C8y C    21.5393  -15.8035
            2   C8y C    21.5393  -14.3963
            3   N4y N    22.8058  -16.5071
            4   C8y C    20.3198  -16.5071
            5   C8y C    22.8058  -13.6927
            6   C8x C    20.3198  -13.6927
            7   C8x C    24.0253  -15.8035
            8   C1b C    22.8058  -17.8674
            9   C8y C    19.1471  -15.8503
            10  X   F    20.3198  -17.8674
            11  C8y C    24.0253  -14.3963
            12  O5x O    22.8058  -12.2855
            13  C8y C    19.1471  -14.4431
            14  N1y N    17.9276  -16.5539
            15  C6a C    25.2450  -13.6927
            16  X   F    17.9276  -13.7865
            17  C1x C    17.9276  -17.9143
            18  C1x C    16.7079  -15.8973
            19  O6a O    25.2450  -12.2855
            20  O6a O    26.4645  -14.3963
            21  C1y C    16.7079  -18.6647
            22  C1x C    15.4884  -16.6009
            23  N1x N    15.4884  -17.9611
            24  C1a C    16.7079  -20.0719
            25  C1a C    21.5863  -18.5709
            26  X   Cl   28.8567  -15.9911
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1


entry: C08054
name: --- - Moxifloxacin hydrochloride
formula: C21H24FN3O4. HCl
kcf:
ATOM        30
            1   C8y C    22.0540  -15.8031
            2   N4y N    23.3182  -16.5055
            3   C8y C    20.7898  -16.5055
            4   C8y C    22.0540  -14.4686
            5   C1y C    23.3182  -17.9102
            6   C8x C    24.5122  -15.8031
            7   C8y C    19.5958  -15.8031
            8   O2a O    20.7898  -17.9102
            9   C8y C    23.3182  -13.6961
            10  C8x C    20.7898  -13.7663
            11  C1x C    24.0206  -19.0339
            12  C1x C    22.5457  -19.0339
            13  C8y C    24.5122  -14.3984
            14  N1y N    18.3316  -16.7162
            15  C8y C    19.5958  -14.4686
            16  C1a C    19.5256  -18.6125
            17  O5x O    23.3180  -12.3616
            18  C6a C    25.7765  -13.6961
            19  X   F    18.3316  -13.7663
            20  O6a O    26.9705  -14.4686
            21  O6a O    25.7765  -12.3616
            22  C1x C    17.0673  -16.2947
            23  C1y C    16.2245  -17.4185
            24  C1y C    17.0673  -18.4720
            25  C1x C    18.3316  -18.0506
            26  C1x C    14.8198  -17.5590
            27  C1x C    14.2579  -18.8232
            28  C1x C    15.0305  -19.9470
            29  N1x N    16.4352  -19.8065
            30  X   Cl   30.0608  -15.7329
BOND        33
            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     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 2
            17   13  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21    9  13 1
            22   10  15 2
            23   11  12 1
            24   14  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   14  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1


entry: C08055
name: --- - Aminosalicylate sodium anhydrous - Sodium p-aminosalicylate
formula: C7H6NO3. Na
kcf:
ATOM        12
            1   C8y C    20.2426  -16.8240
            2   C8y C    21.4709  -17.5226
            3   C8x C    19.0434  -17.5226
            4   C6a C    20.2426  -15.4211
            5   C8x C    21.4709  -18.9255
            6   O1a O    22.6760  -16.8181
            7   C8x C    19.0434  -18.9255
            8   O6a O    19.0317  -14.7341
            9   O0  O    21.4535  -14.7224 #-
            10  C8y C    20.2426  -19.6358
            11  N1a N    20.2426  -21.0273
            12  Z   Na   23.4678  -13.7211 #+
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    7  10 2


entry: C08056
name: --- - Capreomycin sulfate
formula: C25H43N14O7R. 2H2SO4
comment:
Mixture of sulfate salt of Capreomycin IA and Capreomycin IB [CPD:C01790] Capreomycin IA (R = -OH) Capreomycin IB (R = -H)

kcf:
ATOM        57
            1   S4a S    17.5514  -16.5153
            2   O3c O    17.5443  -15.1042
            3   O3c O    17.5443  -17.9264
            4   O1d O    18.9626  -16.5153
            5   O1d O    16.1404  -16.5084
            6   C1y C    26.7415  -11.8364
            7   N1x N    27.9479  -11.1398
            8   C5x C    29.1546  -11.8364
            9   C1y C    30.3612  -11.1398
            10  N1x N    31.5678  -11.8364
            11  C5x C    32.7743  -11.1398
            12  C1y C    33.9810  -11.8364
            13  N1a N    35.1875  -11.1398
            14  C1b C    25.5348  -11.1398
            15  N1b N    24.3282  -11.8364
            16  C5x C    26.7415  -13.2295
            17  N1x N    27.9373  -13.9199
            18  C2y C    27.9375  -15.3193
            19  O5x O    25.5242  -13.9324
            20  O5x O    29.1546  -13.2296
            21  C1b C    30.3612   -9.7465
            22  O5x O    32.7743   -9.7466
            23  R   R    29.1459   -9.0448
            24  C1x C    33.9810  -13.2296
            25  N1x N    32.7744  -13.9262
            26  C5x C    32.7744  -15.3195
            27  C1y C    31.5779  -16.0103
            28  O5x O    33.9911  -16.0219
            29  N1x N    30.3931  -15.3262
            30  C5x C    29.2091  -16.0098
            31  O5x O    29.1567  -17.4094
            32  C1y C    31.5778  -17.6878
            33  N1x N    30.3905  -18.3733
            34  C1y C    30.3906  -19.7666
            35  N2x N    31.5972  -20.4632
            36  C2x C    32.7844  -19.7775
            37  C1x C    32.7843  -18.3843
            38  N1a N    29.2010  -20.4539
            39  C2b C    26.7447  -16.0290
            40  N1b N    25.5289  -15.3481
            41  C5a C    24.3201  -16.0676
            42  N1a N    23.0996  -15.3842
            43  O5a O    24.2689  -17.4836
            44  C5a C    23.1051  -11.1302
            45  C1b C    21.8827  -11.8360
            46  C1c C    20.6934  -11.1493
            47  C1b C    19.4878  -11.8457
            48  C1b C    18.2902  -11.1543
            49  O5a O    23.1053   -9.7374
            50  N1a N    20.6934   -9.7376
            51  C1b C    17.0888  -11.8482
            52  N1a N    15.8891  -11.1556
            53  S4a S    17.5514  -16.5153
            54  O3c O    17.5443  -15.1042
            55  O3c O    17.5443  -17.9264
            56  O1d O    18.9626  -16.5153
            57  O1d O    16.1404  -16.5084
BOND        56
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1 #Up
            8    14  15 1
            9     6  14 1 #Up
            10    6  16 1
            11   16  17 1
            12   17  18 1
            13   16  19 2
            14    8  20 2
            15    9  21 1 #Up
            16   11  22 2
            17   21  23 1
            18   12  24 1
            19   24  25 1
            20   25  26 1
            21   26  27 1
            22   26  28 2
            23   27  29 1
            24   29  30 1
            25   30  18 1
            26   30  31 2
            27   27  32 1
            28   32  33 1
            29   33  34 1
            30   34  35 1
            31   35  36 2
            32   36  37 1
            33   32  37 1
            34   34  38 1
            35   18  39 2
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   41  43 2
            40   15  44 1
            41   44  45 1
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   44  49 2
            46   46  50 1 #Up
            47   48  51 1
            48   51  52 1
            49    1   2 2
            50    1   3 2
            51    1   4 1
            52    1   5 1
            53   53  54 2
            54   53  55 2
            55   53  56 1
            56   53  57 1


entry: C08057
name: --- - Cycloserine - D-Cycloserine
formula: C3H6N2O2
kcf:
ATOM        7
            1   C1x C    24.5033  -16.8772
            2   O2x O    25.9039  -16.8772
            3   N1x N    26.3366  -15.5452
            4   C5x C    25.2036  -14.7219
            5   C1y C    24.0705  -15.5452
            6   O5x O    25.2036  -13.3057
            7   N1a N    22.7503  -15.1162
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     5   7 1 #Up


entry: C08058
name: --- - Ethambutol hydrochloride - Ethambutol dihydrochloride
formula: C10H24N2O2. 2HCl
kcf:
ATOM        16
            1   C1c C    24.1204  -15.0272
            2   N1b N    25.3322  -15.7262
            3   C1b C    22.9029  -15.7262
            4   C1b C    24.1204  -13.6290
            5   C1b C    26.5497  -15.0272
            6   C1a C    21.6912  -15.0272
            7   O1a O    25.3322  -12.9242
            8   C1b C    27.7556  -15.7262
            9   N1b N    28.9674  -15.0272
            10  C1c C    30.1848  -15.7262
            11  C1b C    31.3966  -15.0272
            12  C1b C    30.1848  -17.1244
            13  C1a C    32.6082  -15.7262
            14  O1a O    31.3966  -17.8293
            15  X   Cl   37.0298  -15.8899
            16  X   Cl   37.0298  -15.8899
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   12  14 1


entry: C08059
name: --- - Rifapentine
formula: C47H64N4O12
kcf:
ATOM        63
            1   C8y C     2.4282   -4.4708
            2   C8y C     2.4247   -5.2875
            3   C8y C     1.7287   -5.6917
            4   C5x C     1.7295   -6.5057
            5   C8y C     1.0157   -5.2924
            6   C1y C     0.3223   -4.0779
            7   C8y C     1.0178   -4.4859
            8   C8y C     1.7240   -4.0894
            9   C1y C     0.3289   -3.2691
            10  C1y C     1.0310   -2.8684
            11  C1y C     1.7407   -1.6667
            12  C1y C     1.0392   -2.0611
            13  C1y C     2.4382   -2.0753
            14  O1a O     2.4291   -2.8789
            15  C1y C     3.1369   -1.6835
            16  C2x C     3.8308   -2.0910
            17  C2y C     5.2080   -2.9087
            18  C2x C     5.2180   -2.1083
            19  C2x C     4.5273   -1.7015
            20  C5x C     4.5073   -3.3023
            21  C8y C     3.1132   -4.0736
            22  C8y C     3.7980   -4.4820
            23  N1x N     4.4930   -4.0985
            24  O5x O     2.3008   -7.0803
            25  C1y C    -0.3861   -4.4792
            26  C2x C    -0.3881   -5.2887
            27  C2x C    -1.0882   -5.6895
            28  O2x O    -1.0938   -6.4966
            29  C1z C     0.3051   -6.5063
            30  O2x O     0.3107   -5.6992
            31  C1a C     0.3000   -7.3167
            32  C1a C     5.9048   -3.3258
            33  O2a O    -1.0866   -4.0727
            34  C1a C    -1.7942   -4.4744
            35  C1a C    -0.3875   -3.6667
            36  C1a C     1.7490   -0.8542
            37  C1a C     3.1461   -0.8710
            38  O7a O    -0.3738   -2.8550
            39  O1a O     0.3423   -1.6442
            40  C7a C    -1.0792   -2.4500
            41  C1a C    -1.7848   -2.8550
            42  O7a O    -1.0801   -1.6375
            43  O1a O     3.1193   -3.2611
            44  O1a O     1.7167   -3.2750
            45  C1a C     0.3250   -2.4625
            46  O5x O     3.8116   -2.8833
            47  C8y C     3.8326   -5.2849
            48  C8y C     3.1256   -5.6892
            49  O1a O     3.1216   -6.5005
            50  C2b C     4.5422   -5.6798
            51  N2b N     5.2405   -5.2622
            52  N1y N     5.9501   -5.6529
            53  C1x C     5.9654   -6.4621
            54  C1x C     6.6792   -6.8569
            55  N1y N     7.3733   -6.4352
            56  C1x C     7.3578   -5.6228
            57  C1x C     6.6482   -5.2322
            58  C1y C     8.0829   -6.8300
            59  C1x C     8.1887   -7.6353
            60  C1x C     8.9863   -7.7875
            61  C1x C     9.3810   -7.0778
            62  C1x C     8.8259   -6.4836
            63  C1a C     1.0125   -3.6583
BOND        68
            1    28  29 1
            2    29   4 1
            3     4   3 1
            4    29  31 1 #Down
            5     3   2 1
            6    17  32 1
            7    30   5 1
            8    25  33 1 #Down
            9    13  14 1 #Down
            10   33  34 1
            11   16  15 1
            12    6  35 1 #Down
            13   12  39 1 #Down
            14   15  13 1
            15   11  36 1 #Down
            16    5   7 1
            17   15  37 1 #Up
            18    6  25 1
            19    9  38 1 #Up
            20    1   2 2
            21    2  48 1
            22   38  40 1
            23   20  17 1
            24   40  41 1
            25   17  18 2
            26   40  42 2
            27   18  19 1
            28   21  43 1
            29   19  16 2
            30    8  44 1
            31   47  22 1
            32   10  45 1 #Up
            33   21   1 1
            34   20  46 2
            35    7   8 2
            36   10   9 1
            37   21  22 2
            38   47  48 2
            39   48  49 1
            40   22  23 1
            41   47  50 1
            42   23  20 1
            43   50  51 2
            44    9   6 1
            45   51  52 1
            46    4  24 2
            47    1   8 1
            48   26  25 1
            49    3   5 2
            50   52  53 1
            51   53  54 1
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   57  52 1
            56   13  11 1
            57   55  58 1
            58   11  12 1
            59   12  10 1
            60   26  27 2
            61   27  28 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  58 1
            67   29  30 1
            68    7  63 1


entry: C08060
name: --- - Carbazole
formula: C12H9N
kcf:
ATOM        13
            1   C8y C     0.6724    0.4724
            2   C8y C    -0.6897    0.4345
            3   C8y C     0.6897   -0.3207
            4   C8x C     1.3414    0.8793
            5   C8y C    -0.6793   -0.3483
            6   C8x C    -1.3793    0.8172
            7   N4x N     0.0172   -0.7276
            8   C8x C     1.3793   -0.7000
            9   C8x C     2.0379    0.5000
            10  C8x C    -1.3517   -0.7552
            11  C8x C    -2.0552    0.4103
            12  C8x C     2.0552   -0.2862
            13  C8x C    -2.0414   -0.3759
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13    5   7 1
            14    9  12 2
            15   11  13 1


entry: C08061
name: --- - 2'-Aminobiphenyl-2,3-diol
formula: C12H11NO2
kcf:
ATOM        15
            1   C8y C     0.2759    0.0690
            2   C8y C    -0.5483    0.0931
            3   C8y C     0.6690   -0.6103
            4   C8x C     0.6690    0.7552
            5   C8y C    -0.9241    0.7897
            6   C8x C    -0.9655   -0.5724
            7   C8y C     1.4621   -0.6069
            8   O1a O     0.2586   -1.3276
            9   C8x C     1.4517    0.7586
            10  C8x C    -1.7138    0.8103
            11  N1a N    -0.4897    1.4897
            12  C8x C    -1.7517   -0.5517
            13  C8x C     1.8517    0.0759
            14  O1a O     1.8793   -1.3207
            15  C8x C    -2.1241    0.1448
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14   10  15 1
            15    9  13 1
            16   12  15 2


entry: C08062
name: --- - 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate
formula: C12H11NO4
kcf:
ATOM        17
            1   C8y C    -1.2517   -0.2345
            2   C5a C    -0.4276   -0.2621
            3   C8y C    -1.6276    0.4586
            4   C8x C    -1.6690   -0.9000
            5   C2b C    -0.0345    0.4276
            6   O5a O    -0.0241   -0.9793
            7   C8x C    -2.4138    0.4828
            8   N1a N    -1.1931    1.1621
            9   C8x C    -2.4517   -0.8793
            10  C2b C     0.7483    0.4310
            11  C8x C    -2.8276   -0.1862
            12  C2b C     1.1655   -0.2828
            13  C2c C     1.9897   -0.2793
            14  C6a C     2.4000    0.4379
            15  O1a O     2.4069   -0.9897
            16  O6a O     3.2241    0.4414
            17  O6a O     1.9828    1.1517
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    9  11 2


entry: C08063
name: --- - 1,4-Cyclohexanedione
formula: C6H8O2
kcf:
ATOM        8
            1   C5x C     0.0000   -0.8241
            2   C1x C    -0.7138   -0.4138
            3   C1x C     0.7138   -0.4138
            4   O5x O     0.0034   -1.6517
            5   C1x C    -0.7138    0.4138
            6   C1x C     0.7138    0.4138
            7   C5x C     0.0000    0.8241
            8   O5x O     0.0034    1.6517
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     6   7 1


entry: C08064
name: --- - Saponarin - Isovitexin-7-O-beta-D-glucopyranoside
formula: C27H30O15
kcf:
ATOM        42
            1   C8y C    -0.0310   -0.7000
            2   C8y C    -0.0586    0.1586
            3   C1y C    -0.7448   -1.1103
            4   C8y C     0.6586   -1.1035
            5   C8x C     0.6586    0.5862
            6   O2a O    -0.7828    0.5552
            7   O2x O    -1.4586   -0.6966
            8   C1y C    -0.7448   -1.9345
            9   C8y C     1.3931   -0.6862
            10  O1a O     0.6586   -1.9379
            11  C8y C     1.3931    0.1586
            12  C1y C    -1.5000    0.9586
            13  C1y C    -2.1724   -1.1103
            14  C1y C    -1.4586   -2.3483
            15  O1a O    -0.0310   -2.3483
            16  C8y C     2.1276   -1.1138
            17  O2x O     2.1310    0.5828
            18  O2x O    -1.5103    1.7828
            19  C1y C    -2.2103    0.5414
            20  C1y C    -2.1724   -1.9345
            21  C1b C    -2.8897   -0.6966
            22  O1a O    -1.4552   -3.1724
            23  C8x C     2.8655   -0.6931
            24  O5x O     2.1241   -1.9517
            25  C8y C     2.8690    0.1621
            26  C1y C    -2.2310    2.1897
            27  C1y C    -2.9345    0.9448
            28  O1a O    -2.2069   -0.2828
            29  O1a O    -2.8897   -2.3483
            30  O1a O    -3.6034   -1.1103
            31  C8y C     3.5897    0.5793
            32  C1y C    -2.9379    1.7690
            33  C1b C    -2.2379    3.0138
            34  O1a O    -3.6414    0.5241
            35  C8x C     3.5897    1.4138
            36  C8x C     4.3103    0.1655
            37  O1a O    -3.6621    2.1793
            38  O1a O    -2.9552    3.4207
            39  C8x C     4.3138    1.8345
            40  C8x C     5.0310    0.5759
            41  C8y C     5.0310    1.4103
            42  O1a O     5.7586    1.8241
BOND        46
            1     1   2 2
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11   12   6 1 #Up
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1 #Up
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   19  27 1
            27   19  28 1 #Down
            28   20  29 1 #Down
            29   21  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   31  35 1
            35   31  36 2
            36   32  37 1 #Down
            37   33  38 1
            38   35  39 2
            39   36  40 1
            40   39  41 1
            41   41  42 1
            42    9  11 1
            43   14  20 1
            44   23  25 2
            45   27  32 1
            46   40  41 2


entry: C08065
name: --- - Butoconazole
formula: C19H17Cl3N2S
kcf:
ATOM        25
            1   C1c C    25.7602  -13.7141
            2   S2a S    25.7602  -15.1083
            3   C1b C    26.9735  -13.0140
            4   C1b C    24.5466  -13.0140
            5   C8y C    25.7542  -16.5085
            6   N4y N    28.1869  -13.7141
            7   C1b C    23.3332  -13.7141
            8   C8y C    24.5349  -17.2086
            9   C8y C    26.9676  -17.2202
            10  C8x C    29.2897  -12.8448
            11  C8x C    28.6771  -15.0209
            12  C8y C    22.1313  -13.0140
            13  C8x C    24.5292  -18.6087
            14  X   Cl   23.3156  -16.5027
            15  C8x C    26.9560  -18.6263
            16  X   Cl   28.1695  -16.5027
            17  C8x C    30.4389  -13.6207
            18  N5x N    30.0655  -15.0325
            19  C8x C    20.9237  -13.7141
            20  C8x C    22.1313  -11.6138
            21  C8x C    25.7368  -19.3146
            22  C8x C    19.7044  -13.0140
            23  C8x C    20.9237  -10.9080
            24  C8y C    19.7044  -11.6138
            25  X   Cl   18.4853  -10.9138
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2


entry: C08066
name: --- - Butoconazole nitrate
formula: C19H17Cl3N2S. HNO3
kcf:
ATOM        29
            1   C1c C    26.1363  -17.7940
            2   S2a S    26.1363  -19.1915
            3   C1b C    27.3415  -17.0953
            4   C1b C    24.9251  -17.0953
            5   C8y C    26.1246  -20.5946
            6   N4y N    28.5526  -17.7940
            7   C1b C    23.7141  -17.7940
            8   C8y C    24.9077  -21.2875
            9   C8y C    27.3356  -21.3051
            10  C8x C    29.6530  -16.9265
            11  C8x C    29.0417  -19.0983
            12  C8y C    22.5088  -17.0953
            13  C8x C    24.9018  -22.6909
            14  X   Cl   23.6908  -20.5830
            15  C8x C    27.3999  -22.7025
            16  X   Cl   28.5409  -20.5830
            17  C8x C    30.8116  -17.7008
            18  N5x N    30.4332  -19.1100
            19  C8x C    21.2977  -17.7940
            20  C8x C    22.5088  -15.6863
            21  C8x C    26.1130  -23.4012
            22  C8x C    20.0809  -17.0953
            23  C8x C    21.2977  -14.9875
            24  C8y C    20.0809  -15.6863
            25  X   Cl   18.8639  -14.9933
            26  N2b N    19.5394  -21.5379 #+
            27  O1b O    18.3224  -22.2309
            28  O3a O    19.5335  -20.1347
            29  O0  O    20.7504  -22.2366 #-
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2
            28   26  27 1
            29   26  28 2
            30   26  29 1


entry: C08067
name: --- - Butenafine
formula: C23H27N
kcf:
ATOM        24
            1   C8x C     1.7500  -18.4100
            2   C8x C     1.7500  -19.8100
            3   C8x C     2.9624  -20.5100
            4   C8y C     4.1749  -19.8100
            5   C8y C     4.1749  -18.4100
            6   C8x C     2.9624  -17.7100
            7   C8x C     5.3873  -20.5100
            8   C8x C     6.5997  -19.8100
            9   C8x C     6.5997  -18.4100
            10  C8y C     5.3873  -17.7100
            11  C1b C     5.3873  -16.3100
            12  N1c N     6.6018  -15.6088
            13  C1b C     7.7983  -16.2998
            14  C1a C     6.6018  -14.2102
            15  C8y C     8.9851  -15.6146
            16  C8x C    10.1766  -16.3028
            17  C8x C    11.3891  -15.6029
            18  C8y C    11.3893  -14.2029
            19  C8x C    10.1978  -13.5148
            20  C8x C     8.9853  -14.2146
            21  C1d C    12.6141  -13.4958
            22  C1a C    13.8266  -12.7958
            23  C1a C    13.3167  -14.7126
            24  C1a C    11.9168  -12.2880
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1


entry: C08068
name: --- - Econazole
formula: C18H15Cl3N2O
kcf:
ATOM        24
            1   C8y C    31.4296  -15.4056
            2   C1c C    31.4296  -14.0060
            3   C8y C    30.2167  -16.1054
            4   C8x C    32.6485  -16.1054
            5   C1b C    32.6427  -13.3004
            6   O2a O    30.2224  -13.3004
            7   C8x C    30.2167  -17.5051
            8   X   Cl   28.9920  -15.4056
            9   C8x C    32.6485  -17.5051
            10  N4y N    33.8497  -14.0119
            11  C1b C    29.0096  -14.0060
            12  C8y C    31.4296  -18.2106
            13  C8x C    34.9905  -13.2021
            14  C8x C    34.2602  -15.3389
            15  C8y C    27.8024  -13.3004
            16  X   Cl   31.4179  -19.6045
            17  C8x C    36.0984  -14.0385
            18  N5x N    35.6558  -15.3580
            19  C8x C    26.5952  -14.0060
            20  C8x C    27.8024  -11.9007
            21  C8x C    25.3764  -13.3004
            22  C8x C    26.5952  -11.2009
            23  C8y C    25.3764  -11.9007
            24  X   Cl   24.1575  -11.2009
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2


entry: C08069
name: --- - Econazole nitrate
formula: C18H15Cl3N2O. HNO3
kcf:
ATOM        28
            1   C8y C    31.4185  -15.4000
            2   C1c C    31.4185  -13.9998
            3   C8y C    30.2051  -16.1001
            4   C8x C    32.6377  -16.1001
            5   C1b C    32.6320  -13.2940
            6   O2a O    30.2109  -13.2940
            7   C8x C    30.2051  -17.5003
            8   X   Cl   28.9799  -15.4000
            9   C8x C    32.6377  -17.5003
            10  N4y N    33.8395  -14.0057
            11  C1b C    28.9975  -13.9998
            12  C8y C    31.4185  -18.2061
            13  C8x C    34.9585  -13.1625
            14  C8x C    34.2851  -15.3186
            15  C8y C    27.7898  -13.2940
            16  X   Cl   31.4068  -19.6006
            17  C8x C    36.0887  -13.9692
            18  N5x N    35.6813  -15.3006
            19  C8x C    26.5822  -13.9998
            20  C8x C    27.7898  -11.8938
            21  C8x C    25.3628  -13.2940
            22  C8x C    26.5822  -11.1937
            23  C8y C    25.3628  -11.8938
            24  X   Cl   24.1435  -11.1937
            25  N2b N    25.6371  -18.5154 #+
            26  O1b O    24.4294  -19.2038
            27  O3a O    25.6312  -17.1152
            28  O0  O    26.8447  -19.2155 #-
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   25  26 1
            28   25  27 2
            29   25  28 1


entry: C08070
name: --- - Miconazole nitrate
formula: C18H14Cl4N2O. HNO3
kcf:
ATOM        29
            1   C8y C    25.9181  -19.2201
            2   C1c C    25.9181  -17.8221
            3   C8y C    24.7066  -19.9191
            4   C8x C    27.1354  -19.9191
            5   C1b C    27.1297  -17.1174
            6   O2a O    24.7124  -17.1174
            7   C8x C    24.7066  -21.3171
            8   X   Cl   23.4833  -19.2201
            9   C8x C    27.1354  -21.3171
            10  N4y N    28.3353  -17.8279
            11  C1b C    23.5009  -17.8221
            12  C8y C    25.9181  -22.0218
            13  C8x C    29.5061  -17.0649
            14  C8x C    28.6907  -19.2376
            15  C8y C    22.2951  -17.1174
            16  X   Cl   25.9064  -23.4141
            17  C8x C    30.5779  -17.9444
            18  N5x N    30.0828  -19.2434
            19  C8y C    21.0893  -17.8221
            20  C8x C    22.2951  -15.7193
            21  C8x C    19.8718  -17.1174
            22  C8x C    21.0893  -15.0203
            23  C8y C    19.8718  -15.7193
            24  X   Cl   18.6544  -15.0203
            25  X   Cl   21.0922  -19.2200
            26  N2b N    20.1457  -22.3306 #+
            27  O1b O    18.9399  -23.0179
            28  O3a O    20.1398  -20.9326
            29  O0  O    21.3514  -23.0296 #-
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   19  25 1
            28   26  27 1
            29   26  28 2
            30   26  29 1


entry: C08071
name: --- - Naftifine
formula: C21H21N
kcf:
ATOM        22
            1   C8y C    26.2362  -13.4110
            2   C8y C    27.3306  -14.1736
            3   C8y C    26.2361  -12.0080
            4   C8x C    24.9205  -14.0571
            5   C8x C    28.6520  -13.5449
            6   C1b C    27.3189  -15.5707
            7   C8x C    27.4818  -11.3793
            8   C8x C    25.0544  -11.2570
            9   C8x C    23.8088  -13.2945
            10  C8x C    28.6578  -12.1477
            11  N1c N    26.1429  -16.3216
            12  C8x C    23.8027  -11.8916
            13  C1b C    26.1253  -17.7188
            14  C1a C    24.9029  -15.6580
            15  C2b C    25.0194  -18.4581
            16  C2b C    25.0018  -19.8552
            17  C8y C    23.8959  -20.6061
            18  C8x C    22.6617  -19.9425
            19  C8x C    23.8725  -22.0033
            20  C8x C    21.4683  -20.6877
            21  C8x C    22.7549  -22.7426
            22  C8x C    21.5149  -22.0848
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 2


entry: C08072
name: --- - Naftifine hydrochloride
formula: C21H21N. HCl
kcf:
ATOM        23
            1   C8y C    26.2535  -13.4225
            2   C8y C    27.3479  -14.1851
            3   C8y C    26.2474  -12.0193
            4   C8x C    24.9318  -14.0686
            5   C8x C    28.7337  -13.5564
            6   C1b C    27.3362  -15.5823
            7   C8x C    27.4992  -11.3906
            8   C8x C    25.0656  -11.2684
            9   C8x C    23.8258  -13.3060
            10  C8x C    28.6752  -12.1591
            11  N1c N    26.1544  -16.3333
            12  C8x C    23.8198  -11.9030
            13  C1b C    26.2125  -17.7305
            14  C1a C    24.9201  -15.6696
            15  C2b C    25.0366  -18.4698
            16  C2b C    25.0889  -19.8671
            17  C8y C    23.9130  -20.6180
            18  C8x C    22.6730  -19.9544
            19  C8x C    23.9596  -22.0153
            20  C8x C    21.4852  -20.6939
            21  C8x C    22.7662  -22.7546
            22  C8x C    21.4618  -22.0968
            23  X   Cl   28.4900  -20.3700
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 2


entry: C08073
name: --- - Natamycin - Pimaricin
formula: C33H47NO13
kcf:
ATOM        47
            1   C1y C    20.2721  -19.1041
            2   O2x O    19.0545  -18.4075
            3   C1y C    17.8390  -19.1074
            4   C1y C    17.8409  -20.5110
            5   C1y C    19.0583  -21.2148
            6   C1y C    20.2739  -20.5078
            7   C1y C    19.0687  -12.8201
            8   C1y C    19.0687  -14.2205
            9   C1y C    20.2852  -14.9172
            10  O2x O    21.4877  -14.2205
            11  C1z C    21.4877  -12.8201
            12  C1x C    20.2852  -12.1163
            13  C1x C    22.6928  -12.1163
            14  C1y C    23.9032  -12.8130
            15  C1x C    25.1134  -12.1094
            16  C1y C    26.3239  -12.8061
            17  C1y C    27.5343  -12.1023
            18  C2x C    28.7446  -12.7990
            19  C2x C    29.9479  -12.0952
            20  O7x O    32.3688  -12.0883
            21  C1x C    20.2871  -16.3175
            22  C1y C    21.4947  -17.0197
            23  C2x C    22.6998  -16.3105
            24  C2x C    23.9101  -17.0141
            25  C2x C    25.1205  -16.3105
            26  C2x C    26.3310  -17.0141
            27  C2x C    27.5412  -16.3105
            28  C2x C    28.7517  -17.0141
            29  C2x C    29.9550  -16.3105
            30  C2x C    31.1654  -17.0141
            31  C1x C    32.3057  -16.3105
            32  C1y C    32.3688  -14.9101
            33  O7x O    31.1516  -14.2195
            34  C7x C    31.1443  -12.8130
            35  O2x O    26.3168  -11.4057
            36  O1a O    23.8961  -14.2134
            37  O1a O    21.4754  -11.4197
            38  O2a O    21.4823  -18.4146
            39  C1a C    33.5790  -14.2063
            40  O1a O    17.8512  -12.1163
            41  C6a C    17.8512  -14.9101
            42  O1a O    16.6198  -21.2012
            43  N1a N    19.0601  -22.6150
            44  O1a O    21.4815  -21.2099
            45  C1a C    16.6244  -18.4124
            46  O6a O    16.6416  -14.2065
            47  O6a O    17.8433  -16.3105
BOND        50
            1    12   7 1
            2    24  25 1
            3     6   1 1
            4    25  26 2
            5    11  13 1
            6    26  27 1
            7    27  28 2
            8    13  14 1
            9    28  29 1
            10    1   2 1
            11   29  30 2
            12   14  15 1
            13   30  31 1
            14    2   3 1
            15   31  32 1
            16   15  16 1
            17   32  33 1
            18    3   4 1
            19   33  34 1
            20   16  17 1
            21   16  35 1
            22   17  35 1
            23    4   5 1
            24   14  36 1 #Down
            25   17  18 1
            26   11  37 1 #Down
            27    5   6 1
            28   18  19 2
            29   22  38 1 #Down
            30   19  34 1
            31   32  39 1 #Down
            32    7   8 1
            33    7  40 1 #Up
            34   34  20 2
            35    8  41 1 #Down
            36   38   1 1
            37    8   9 1
            38    4  42 1 #Down
            39    9  21 1
            40    5  43 1 #Up
            41    9  10 1
            42    6  44 1 #Up
            43   21  22 1
            44    3  45 1 #Up
            45   10  11 1
            46   41  46 2
            47   22  23 1
            48   41  47 1
            49   11  12 1
            50   23  24 2


entry: C08074
name: --- - Oxiconazole
formula: C18H13Cl4N3O
kcf:
ATOM        26
            1   C2c C    26.2831  -17.0390
            2   C8y C    27.5116  -16.3578
            3   C1b C    25.0893  -16.3171
            4   N2b N    26.2655  -18.4366
            5   C8y C    28.7113  -17.0857
            6   C8x C    27.5408  -14.9545
            7   N4y N    25.0483  -14.9428
            8   O2a O    25.0543  -19.1238
            9   C8x C    29.9400  -16.4044
            10  X   Cl   28.7113  -18.4892
            11  C8x C    28.7637  -14.2847
            12  C8x C    26.1839  -14.1217
            13  C8x C    23.9069  -14.1217
            14  C1b C    23.8430  -18.4309
            15  C8y C    29.9633  -15.0009
            16  C8x C    25.7529  -12.7882
            17  N5x N    24.3495  -12.7882
            18  C8y C    22.6318  -19.1238
            19  X   Cl   31.1921  -14.3313
            20  C8y C    21.4148  -18.4309
            21  C8x C    22.6376  -20.5273
            22  C8x C    20.2094  -19.1297
            23  X   Cl   21.4090  -17.0274
            24  C8x C    21.4205  -21.2378
            25  C8y C    20.2094  -20.5330
            26  X   Cl   18.9865  -21.2202
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2


entry: C08075
name: --- - Oxiconazole nitrate
formula: C18H13Cl4N3O. HNO3
kcf:
ATOM        30
            1   C2c C    26.6269  -17.0747
            2   C8y C    27.8543  -16.4026
            3   C1b C    25.4347  -16.3617
            4   N2b N    26.6094  -18.4774
            5   C8y C    29.0524  -17.1215
            6   C8x C    27.8777  -14.9999
            7   N4y N    25.3939  -14.9882
            8   O2a O    25.3996  -19.1728
            9   C8x C    30.3439  -16.4493
            10  X   Cl   29.0464  -18.5299
            11  C8x C    29.1049  -14.3279
            12  C8x C    26.5277  -14.1642
            13  C8x C    24.2602  -14.1642
            14  C1b C    24.1899  -18.4715
            15  C8y C    30.3030  -15.0467
            16  C8x C    26.0894  -12.8259
            17  N5x N    24.6925  -12.8259
            18  C8y C    22.9860  -19.1728
            19  X   Cl   31.5302  -14.3747
            20  C8y C    21.7703  -18.4715
            21  C8x C    22.9860  -20.5812
            22  C8x C    20.5547  -19.1728
            23  X   Cl   21.7645  -17.0688
            24  C8x C    21.7762  -21.2825
            25  C8y C    20.5605  -20.5812
            26  X   Cl   19.3390  -21.2708
            27  N2b N    31.1756  -21.6618 #+
            28  O3a O    31.1405  -20.2533
            29  O0  O    32.3737  -22.3689 #-
            30  O1b O    29.9640  -22.3739
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2
            29   27  28 2
            30   27  29 1
            31   27  30 1


entry: C08076
name: --- - Sulconazole
formula: C18H15Cl3N2S
kcf:
ATOM        24
            1   C8y C    27.5257  -16.7693
            2   C1c C    27.5315  -15.3719
            3   C8y C    26.3088  -17.4623
            4   C8x C    28.7367  -17.4680
            5   C1b C    28.7484  -14.6732
            6   S2a S    26.3205  -14.6615
            7   C8x C    26.3029  -18.8595
            8   X   Cl   25.0976  -16.7577
            9   C8x C    28.7310  -18.8712
            10  N4y N    29.9594  -15.3835
            11  C1b C    25.1035  -15.3602
            12  C8y C    27.5141  -19.5699
            13  C8x C    31.2462  -14.8246
            14  C8x C    30.0992  -16.7752
            15  C8y C    23.8923  -14.6558
            16  X   Cl   27.5082  -20.9673
            17  C8x C    32.1721  -15.8611
            18  N5x N    31.4674  -17.0721
            19  C8x C    22.6871  -15.3545
            20  C8x C    23.9040  -13.2583
            21  C8x C    21.4761  -14.6499
            22  C8x C    22.6987  -12.5539
            23  C8y C    21.4818  -13.2467
            24  X   Cl   20.2708  -12.5480
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2


entry: C08079
name: --- - Terbinafine
formula: C21H25N
kcf:
ATOM        22
            1   C8y C    26.7146  -14.1659
            2   C8y C    27.9361  -14.8847
            3   C8y C    26.7437  -12.7633
            4   C8x C    25.4930  -14.8730
            5   C8x C    29.1575  -14.1717
            6   C1b C    27.9361  -16.2873
            7   C8x C    27.9361  -12.0502
            8   C8x C    25.4930  -12.0502
            9   C8x C    24.2658  -14.1659
            10  C8x C    29.1633  -12.7691
            11  N1c N    26.7088  -16.9887
            12  C8x C    24.2658  -12.7633
            13  C1b C    26.7088  -18.3914
            14  C1a C    25.4873  -16.2873
            15  C2b C    25.4873  -19.0985
            16  C2b C    25.4873  -20.5012
            17  C3b C    24.2658  -21.2025
            18  C3b C    23.0501  -21.8922
            19  C1d C    21.8402  -22.5935
            20  C1a C    22.1852  -23.8851
            21  C1a C    20.6832  -21.9273
            22  C1a C    20.8878  -23.5402
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 3
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22    7  10 2
            23    9  12 1


entry: C08080
name: --- - Terconazole
formula: C26H31Cl2N5O3
kcf:
ATOM        36
            1   C1z C    19.7382  -18.8072
            2   C8y C    20.3968  -17.6009
            3   O2x O    21.1428  -18.8537
            4   C1b C    18.3337  -18.8537
            5   O2x O    19.2021  -20.1067
            6   C8y C    19.6741  -16.4002
            7   C8x C    21.7955  -17.5716
            8   C1y C    21.4575  -20.2933
            9   N4y N    17.3313  -19.8387
            10  C1x C    20.2569  -21.0160
            11  C8x C    20.3385  -15.1065
            12  X   Cl   18.2695  -16.3945
            13  C8x C    22.4715  -16.3419
            14  C1b C    22.6463  -21.0217
            15  C8x C    15.9443  -19.7337
            16  N5x N    17.6577  -21.1965
            17  C8y C    21.7429  -15.1415
            18  O2a O    23.8760  -20.3515
            19  N5x N    15.4140  -21.0217
            20  C8x C    16.4747  -21.9251
            21  X   Cl   22.4365  -13.9175
            22  C8y C    25.2688  -20.3515
            23  C8x C    25.9448  -19.1219
            24  C8x C    25.9914  -21.5578
            25  C8x C    27.3494  -19.0927
            26  C8x C    27.3961  -21.5288
            27  C8y C    28.0778  -20.2933
            28  N1y N    29.4823  -20.2700
            29  C1x C    30.1583  -19.0403
            30  C1x C    30.2050  -21.4704
            31  C1x C    31.5570  -19.0111
            32  C1x C    31.6153  -21.5114
            33  N1y N    32.2856  -20.2117
            34  C1c C    33.6784  -20.2467
            35  C1a C    34.4068  -21.3597
            36  C1a C    34.3428  -18.9529
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36    8  10 1
            37   13  17 1
            38   19  20 1
            39   26  27 2
            40   32  33 1


entry: C08082
name: --- - Tioconazole
formula: C16H13Cl3N2OS
kcf:
ATOM        23
            1   C1c C    25.5438  -16.1821
            2   C8y C    25.5381  -17.5815
            3   C1b C    26.7625  -15.4824
            4   O2a O    24.3310  -15.4707
            5   C8y C    24.3194  -18.2754
            6   C8x C    26.7508  -18.2811
            7   N4y N    27.9638  -16.1821
            8   C1b C    23.1123  -16.1704
            9   C8x C    24.3136  -19.6748
            10  X   Cl   23.1066  -17.5699
            11  C8x C    26.7451  -19.6865
            12  C8x C    29.1242  -15.3890
            13  C8x C    28.3603  -17.5232
            14  C8y C    21.8936  -15.4707
            15  C8y C    25.5264  -20.3862
            16  C8x C    30.2262  -16.2345
            17  N5x N    29.7655  -17.4882
            18  C8y C    20.7916  -16.3219
            19  C8x C    21.4273  -14.1586
            20  X   Cl   25.5206  -21.7857
            21  S2x S    19.6370  -15.5348
            22  X   Cl   20.7800  -17.7097
            23  C8x C    20.0278  -14.1236
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   12  16 2
            16   13  17 2
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   11  15 1
            24   16  17 1
            25   21  23 1


entry: C08083
name: --- - Abacavir sulfate
formula: (C14H18N6O)2. H2SO4
kcf:
ATOM        47
            1   C8y C    21.2984  -15.7475
            2   C8y C    20.0645  -16.6540
            3   C8y C    22.5500  -16.2972
            4   N5x N    20.9242  -14.5252
            5   N4y N    19.0001  -15.9171
            6   N5x N    20.1990  -18.0751
            7   N1b N    23.6554  -15.4785
            8   N5x N    22.7137  -17.7827
            9   C8x C    19.4738  -14.5192
            10  C1y C    17.7075  -16.3323
            11  C8y C    21.5207  -18.6658
            12  C1y C    24.9420  -16.0399
            13  C1x C    16.5671  -15.4843
            14  C2x C    17.2807  -17.5838
            15  N1a N    21.6727  -20.0578
            16  C1x C    25.7725  -17.1569
            17  C1x C    26.3281  -15.8645
            18  C1y C    15.4676  -16.2738
            19  C2x C    15.8945  -17.5838
            20  C1b C    14.1633  -15.8645
            21  O1a O    13.0523  -16.7008
            22  S4a S    30.0360  -17.2914
            23  O1d O    28.6381  -17.2856
            24  O1d O    31.4337  -17.2914
            25  O3c O    30.0301  -15.8937
            26  O3c O    30.0301  -18.6950
            27  C8y C    21.2984  -15.7475
            28  C8y C    20.0645  -16.6540
            29  N4y N    19.0001  -15.9171
            30  C1y C    17.7075  -16.3323
            31  C1x C    16.5671  -15.4843
            32  C1y C    15.4676  -16.2738
            33  C1b C    14.1633  -15.8645
            34  O1a O    13.0523  -16.7008
            35  C2x C    15.8945  -17.5838
            36  C2x C    17.2807  -17.5838
            37  C8x C    19.4738  -14.5192
            38  N5x N    20.9242  -14.5252
            39  N5x N    20.1990  -18.0751
            40  C8y C    21.5207  -18.6658
            41  N1a N    21.6727  -20.0578
            42  N5x N    22.7137  -17.7827
            43  C8y C    22.5500  -16.2972
            44  N1b N    23.6554  -15.4785
            45  C1y C    24.9420  -16.0399
            46  C1x C    25.7725  -17.1569
            47  C1x C    26.3281  -15.8645
BOND        52
            1    22  23 1
            2    22  24 1
            3    22  25 2
            4    22  26 2
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    3   8 2
            12    4   9 2
            13   10   5 1 #Up
            14    6  11 2
            15    7  12 1
            16   10  13 1
            17   10  14 1
            18   11  15 1
            19   12  16 1
            20   12  17 1
            21   13  18 1
            22   14  19 2
            23   18  20 1 #Up
            24   20  21 1
            25    5   9 1
            26    8  11 1
            27   16  17 1
            28   18  19 1
            29   27  28 2
            30   27  43 1
            31   27  38 1
            32   28  29 1
            33   28  39 1
            34   43  44 1
            35   43  42 2
            36   38  37 2
            37   30  29 1 #Up
            38   39  40 2
            39   44  45 1
            40   30  31 1
            41   30  36 1
            42   40  41 1
            43   45  46 1
            44   45  47 1
            45   31  32 1
            46   36  35 2
            47   32  33 1 #Up
            48   33  34 1
            49   29  37 1
            50   42  40 1
            51   46  47 1
            52   32  35 1


entry: C08086
name: --- - Amprenavir
formula: C25H35N3O6S
kcf:
ATOM        35
            1   C8y C    27.6225  -14.3481
            2   C8x C    27.6225  -15.7209
            3   C8x C    28.8113  -16.4072
            4   C8y C    30.0002  -15.7209
            5   C8x C    30.0002  -14.3481
            6   C8x C    28.8113  -13.6618
            7   S4a S    26.4337  -13.6618
            8   N1a N    31.2073  -16.4180
            9   N1c N    25.2615  -14.3387
            10  C1b C    24.0973  -13.6666
            11  C1c C    22.9293  -14.3412
            12  C1c C    21.7630  -13.6679
            13  N1b N    20.5961  -14.3418
            14  O3c O    27.4044  -12.6912
            15  O3c O    25.4630  -12.6912
            16  C1b C    25.2614  -16.8874
            17  O1a O    22.9293  -15.7206
            18  C7a C    19.4292  -13.6682
            19  O7a O    18.2625  -14.3420
            20  O7a O    19.4290  -12.2893
            21  C1y C    17.0955  -13.6682
            22  C1x C    17.5315  -12.3518
            23  O2x O    16.4250  -11.5335
            24  C1x C    15.3047  -12.3329
            25  C1x C    15.7189  -13.6453
            26  C1b C    21.7628  -12.2893
            27  C8y C    22.9708  -11.5915
            28  C8x C    24.1528  -12.2738
            29  C8x C    25.3415  -11.5872
            30  C8x C    25.3413  -10.2145
            31  C8x C    24.1592   -9.5322
            32  C8x C    22.9705  -10.2188
            33  C1c C    24.0933  -17.5621
            34  C1a C    22.9313  -16.8913
            35  C1a C    24.0932  -18.9464
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15    7  15 2
            16    9  16 1
            17   11  17 1 #Up
            18   13  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  25 1
            27   12  26 1 #Up
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   16  33 1
            36   33  34 1
            37   33  35 1


entry: C08087
name: --- - Delavirdine mesylate - Delavirdine mesilate
formula: C22H28N6O3S. CH4SO3
kcf:
ATOM        37
            1   C8y C    22.6534  -14.6534
            2   N1y N    23.8766  -15.3206
            3   C8y C    21.4654  -15.3792
            4   N5x N    22.6943  -13.2724
            5   C1x C    23.8358  -16.7135
            6   C1x C    25.0586  -14.6006
            7   C8x C    20.1780  -14.7178
            8   N1b N    21.5004  -16.7720
            9   C8x C    21.4011  -12.5991
            10  C1x C    25.1172  -17.3865
            11  C1x C    26.3460  -15.2621
            12  C8x C    20.1431  -13.3250
            13  C1c C    20.3765  -17.4976
            14  N1y N    26.3111  -16.6550
            15  C1a C    20.3417  -18.8905
            16  C1a C    19.1533  -16.8304
            17  C5a C    27.5283  -17.3279
            18  C8y C    28.7163  -16.6023
            19  O5a O    27.4934  -18.7207
            20  C8x C    28.6682  -15.2154
            21  N4x N    30.0379  -17.0690
            22  C8y C    30.0714  -14.8114
            23  C8y C    30.9099  -15.9269
            24  C8x C    32.3120  -15.9269
            25  C8x C    33.0204  -14.7000
            26  C8y C    32.3281  -13.5012
            27  C8x C    30.9159  -13.5012
            28  N1b N    33.0144  -12.3128
            29  S4a S    34.4207  -12.3128
            30  C1a C    35.8229  -12.3128
            31  O3c O    34.4207  -10.9357
            32  O3c O    34.4207  -13.7400
            33  S4a S    35.9251  -17.6433
            34  C1a C    34.5262  -17.6374
            35  O1d O    37.3236  -17.6433
            36  O3c O    35.9190  -16.2444
            37  O3c O    35.9190  -19.0419
BOND        39
            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     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
            36   33  34 1
            37   33  35 1
            38   33  36 2
            39   33  37 2


entry: C08088
name: --- - Efavirenz
formula: C14H9ClF3NO2
kcf:
ATOM        21
            1   C1z C    22.0907  -17.8033
            2   C8y C    20.8724  -18.4968
            3   C3b C    23.0815  -16.8124
            4   O7x O    23.3087  -18.5085
            5   C1d C    20.8724  -17.1096
            6   C8y C    20.8724  -19.8957
            7   C8x C    19.6776  -17.7974
            8   C3b C    24.0607  -15.8216
            9   C7x C    23.2970  -19.9074
            10  X   F    19.4676  -17.1039
            11  X   F    20.4935  -15.7516
            12  X   F    21.8457  -16.1130
            13  N1x N    22.0790  -20.6069
            14  C8x C    19.6776  -20.6009
            15  C8y C    18.4534  -18.4968
            16  C1y C    25.0457  -14.8248
            17  O7x O    24.5036  -20.6126
            18  C8x C    18.4534  -19.8957
            19  X   Cl   17.2352  -17.7974
            20  C1x C    26.3922  -14.4634
            21  C1x C    25.3954  -13.4783
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 3
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21    9  13 1
            22   15  18 1
            23   20  21 1


entry: C08089
name: --- - Indinavir sulfate
formula: C36H47N5O4. H2SO4
kcf:
ATOM        50
            1   C8y C    31.2673  -16.0831
            2   C1y C    30.2189  -15.1454
            3   C8y C    32.4846  -15.3726
            4   C8x C    31.2730  -17.4867
            5   C1y C    30.7896  -13.8641
            6   N1b N    29.0482  -15.8793
            7   C1x C    32.1875  -13.9980
            8   C8x C    33.6959  -16.0831
            9   C8x C    32.4846  -18.1797
            10  O1a O    30.0790  -12.6468
            11  C5a C    27.7144  -15.0988
            12  C8x C    33.7019  -17.4808
            13  C1c C    26.5030  -15.8034
            14  O5a O    27.7144  -13.6952
            15  C1b C    26.5030  -17.2072
            16  C1b C    25.2857  -15.0988
            17  C8y C    27.7144  -17.8945
            18  C1c C    24.0743  -15.8034
            19  C8x C    27.7086  -19.2981
            20  C8x C    28.9143  -17.1955
            21  C1b C    22.8570  -15.1045
            22  O1a O    24.0743  -17.2072
            23  C8x C    28.9200  -20.0027
            24  C8x C    30.1316  -17.8945
            25  N1y N    21.6455  -15.8093
            26  C8x C    30.1316  -19.2981
            27  C1y C    20.4341  -15.1045
            28  C1x C    21.6455  -17.2072
            29  C1x C    19.2285  -15.8093
            30  C5a C    20.4284  -13.7068
            31  C1x C    20.4341  -17.9061
            32  N1y N    19.2344  -17.2072
            33  N1b N    19.2227  -13.0079
            34  O5a O    21.6455  -13.0079
            35  C1b C    18.0228  -17.9061
            36  C1d C    18.0112  -13.7068
            37  C8y C    16.8056  -17.2072
            38  C1a C    16.7240  -14.4698
            39  C1a C    18.6402  -14.7493
            40  C1a C    17.3589  -12.5478
            41  C8x C    16.8056  -15.8093
            42  C8x C    15.5999  -17.9061
            43  C8x C    15.5999  -15.1045
            44  N5x N    14.3826  -17.2072
            45  C8x C    14.3826  -15.8093
            46  S4a S    23.1773  -20.5153
            47  O1d O    21.7796  -20.5096
            48  O1d O    24.5694  -20.5153
            49  O3c O    23.1656  -19.1175
            50  O3c O    23.1656  -21.9189
BOND        53
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2


entry: C08090
name: --- - Dienestrol - Dehydrostilbestrol
formula: C18H18O2
kcf:
ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6234
            4   C2b C    22.9759  -15.6118
            5   C8y C    22.9876  -18.4082
            6   C2b C    20.5700  -18.4082
            7   C8x C    19.3348  -16.3168
            8   C8x C    20.5467  -14.2195
            9   C1a C    22.9700  -14.2136
            10  C8x C    22.9876  -19.8064
            11  C8x C    24.1993  -17.7032
            12  C1a C    20.5757  -19.8005
            13  C8x C    18.1231  -15.6234
            14  C8x C    19.3348  -13.5145
            15  C8x C    24.2052  -20.5055
            16  C8x C    25.4169  -18.4023
            17  C8y C    18.1231  -14.2195
            18  C8y C    25.4169  -19.8005
            19  O1a O    16.9055  -13.5145
            20  O1a O    26.6288  -20.5055
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1


entry: C08091
name: --- - Nelfinavir mesylate - Nelfinavir mesilate
formula: C32H45N3O4S. CH4SO3
kcf:
ATOM        45
            1   C1y C    27.0250  -21.2139
            2   N1y N    27.0309  -19.8147
            3   C1x C    28.2378  -21.9252
            4   C5a C    25.8182  -21.9078
            5   C1x C    28.2552  -19.1209
            6   C1b C    25.8241  -19.1035
            7   C1y C    29.4504  -21.2315
            8   N1b N    24.6113  -21.2082
            9   O5a O    25.8182  -23.3071
            10  C1y C    29.4563  -19.8263
            11  C1c C    25.8298  -17.7100
            12  C1x C    30.6573  -21.9428
            13  C1d C    23.3987  -21.8961
            14  C1x C    30.6632  -19.1326
            15  C1c C    24.6230  -17.0104
            16  O1a O    27.0543  -17.0220
            17  C1x C    31.8641  -21.2315
            18  C1a C    23.3870  -23.3011
            19  C1a C    22.1861  -21.1965
            20  C1a C    23.4046  -20.1995
            21  C1x C    31.8641  -19.8322
            22  N1b N    23.4104  -17.6983
            23  C1b C    24.6289  -15.6111
            24  C5a C    22.1977  -16.9987
            25  S2a S    25.8415  -14.9057
            26  C8y C    20.9909  -17.6867
            27  O5a O    22.2035  -15.5994
            28  C8y C    25.8474  -13.5065
            29  C8y C    19.7840  -16.9813
            30  C8x C    20.9909  -19.0743
            31  C8x C    27.0659  -12.8185
            32  C8x C    24.6405  -12.8185
            33  C8y C    18.5772  -17.6693
            34  C1a C    19.7957  -15.5820
            35  C8x C    19.7840  -19.7739
            36  C8x C    27.0717  -11.4192
            37  C8x C    24.6405  -11.4192
            38  C8x C    18.5655  -19.0685
            39  O1a O    17.3644  -16.9696
            40  C8x C    25.8591  -10.7196
            41  S4a S    31.4443  -14.9057
            42  C1a C    30.0393  -14.9057
            43  O1d O    32.8495  -14.9116
            44  O3c O    31.4560  -16.3050
            45  O3c O    31.4560  -13.5065
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 2
            29   26  30 1
            30   28  31 2
            31   28  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   32  37 2
            37   33  38 2
            38   33  39 1
            39   36  40 2
            40    7  10 1
            41   17  21 1
            42   35  38 1
            43   37  40 1
            44   41  42 1
            45   41  43 1
            46   41  44 2
            47   41  45 2


entry: C08092
name: --- - Oseltamivir
formula: C16H28N2O4
kcf:
ATOM        22
            1   C1y C    23.9785  -17.0029
            2   C1y C    22.7524  -17.6742
            3   C2x C    25.1694  -17.7209
            4   O2a O    24.0077  -15.6018
            5   C1y C    22.7233  -19.0697
            6   N1b N    21.5556  -16.9562
            7   C2y C    25.2103  -19.1221
            8   C1c C    22.8051  -14.8777
            9   C1x C    23.9201  -19.7994
            10  N1a N    21.4855  -19.7469
            11  C5a C    20.3237  -17.6101
            12  C7a C    26.3371  -19.8519
            13  C1b C    21.5790  -15.5550
            14  C1b C    22.8168  -13.4882
            15  C1a C    19.1036  -16.9095
            16  O5a O    20.2946  -19.0171
            17  O7a O    27.5632  -19.1746
            18  O7a O    26.3138  -21.2590
            19  C1a C    20.3588  -14.8486
            20  C1a C    21.6140  -12.7760
            21  C1b C    28.7659  -19.8986
            22  C1a C    29.9919  -19.2330
BOND        22
            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 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   21  22 1
            22    7   9 1


entry: C08093
name: --- - Oseltamivir phosphate
formula: C16H28N2O4. H3PO4
kcf:
ATOM        27
            1   C1y C    23.9802  -17.0041
            2   C1y C    22.7540  -17.6755
            3   C2x C    25.1712  -17.7222
            4   O2a O    24.0094  -15.6029
            5   C1y C    22.7249  -19.0710
            6   N1b N    21.5571  -16.9574
            7   C2y C    25.2121  -19.1235
            8   C1c C    22.8067  -14.8788
            9   C1x C    23.9218  -19.8008
            10  N1a N    21.4870  -19.7483
            11  C5a C    20.3251  -17.6113
            12  C7a C    26.3390  -19.8533
            13  C1b C    21.5805  -15.5561
            14  C1b C    22.8184  -13.4892
            15  C1a C    19.1050  -16.9107
            16  O5a O    20.2960  -19.0184
            17  O7a O    27.5651  -19.1760
            18  O7a O    26.3157  -21.2605
            19  C1a C    20.3602  -14.8497
            20  C1a C    21.6155  -12.7769
            21  C1b C    28.7679  -19.9000
            22  C1a C    29.9940  -19.2344
            23  P1b P    29.7078  -14.7913
            24  O1c O    28.3125  -14.7854
            25  O1c O    29.7021  -16.1867
            26  O1c O    31.1091  -14.7913
            27  O3b O    29.7021  -13.3958
BOND        26
            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 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   21  22 1
            22    7   9 1
            23   23  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 2


entry: C08094
name: --- - Rimantadine hydrochloride
formula: C12H21N. HCl
kcf:
ATOM        14
            1   C1z C    24.9898  -18.0809
            2   C1c C    24.9957  -16.8409
            3   C1x C    24.3641  -19.5663
            4   C1x C    23.9253  -18.6891
            5   C1x C    26.0542  -18.6891
            6   C1a C    23.9313  -16.2210
            7   N1a N    26.0719  -16.2327
            8   C1y C    24.3641  -20.7069
            9   C1y C    23.9253  -19.9114
            10  C1y C    26.0542  -19.9114
            11  C1x C    22.6212  -21.1806
            12  C1x C    25.5396  -21.7946
            13  C1x C    24.9898  -20.5313
            14  X   Cl   29.0018  -18.2211
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  11 1
            14   10  12 1
            15   10  13 1


entry: C08095
name: --- - Zanamivir
formula: C12H20N4O7
kcf:
ATOM        23
            1   C2x C    23.0865  -17.1533
            2   C1y C    23.0865  -18.5372
            3   C1y C    24.2889  -19.2325
            4   C1y C    25.4771  -18.5372
            5   O2x O    25.4771  -17.1533
            6   C2y C    24.2889  -16.4648
            7   N1b N    21.8905  -19.2325
            8   C2c C    20.6943  -18.5372
            9   N1a N    19.4982  -19.2325
            10  N2a N    20.6943  -17.1533
            11  C6a C    24.2904  -15.0809
            12  O6a O    25.4838  -14.3870
            13  O6a O    23.0918  -14.3841
            14  N1b N    24.2904  -21.0312
            15  C5a C    23.0918  -21.7212
            16  C1a C    23.0937  -23.1051
            17  C1c C    26.6679  -19.2255
            18  C1c C    27.8640  -18.5302
            19  C1b C    29.0601  -19.2184
            20  O1a O    30.2563  -18.5231
            21  O1a O    27.8609  -17.1463
            22  O1a O    26.6696  -20.6094
            23  O5a O    21.8918  -21.0342
BOND        23
            1    11  12 1
            2     5   6 1
            3    11  13 2
            4     6   1 2
            5     3  14 1 #Down
            6    14  15 1
            7     2   7 1 #Up
            8    15  16 1
            9     7   8 1
            10    4  17 1
            11    1   2 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15    2   3 1
            16   19  20 1
            17    8  10 2
            18   18  21 1 #Down
            19    3   4 1
            20   17  22 1 #Up
            21    6  11 1
            22   15  23 2
            23    4   5 1


entry: C08099
name: --- - Cephalexin monohydrate - Cephalexin
formula: C16H17N3O4S. H2O
kcf:
ATOM        25
            1   C1y C    28.7441  -14.8853
            2   N1y N    28.7441  -16.2838
            3   C2y C    29.9553  -16.9829
            4   C2y C    31.1665  -16.2838
            5   C1x C    31.1665  -14.8853
            6   S2x S    29.9553  -14.1860
            7   C1y C    27.3456  -14.8853
            8   C5x C    27.3456  -16.2838
            9   N1b N    26.1345  -14.1860
            10  C5a C    24.9231  -14.8853
            11  O5a O    24.9231  -16.2838
            12  O5x O    26.1345  -16.9829
            13  C1c C    23.7120  -14.1860
            14  C1a C    32.3963  -16.9941
            15  C6a C    29.9553  -18.3813
            16  O6a O    28.7273  -19.0904
            17  O6a O    31.1495  -19.0709
            18  C8y C    22.4814  -14.8969
            19  C8x C    21.2718  -14.1985
            20  C8x C    20.0621  -14.8969
            21  C8x C    20.0621  -16.2937
            22  C8x C    21.2718  -16.9921
            23  C8x C    22.4814  -16.2937
            24  N1a N    23.7120  -12.7829
            25  O0  O    34.1455  -15.0437
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up


entry: C08100
name: --- - Cephalothin sodium - Cefalotin sodium
formula: C16H15N2O6S2. Na
kcf:
ATOM        27
            1   C1y C    27.7362  -14.5901
            2   N1y N    27.7362  -15.9871
            3   C2y C    28.9461  -16.6856
            4   C2y C    30.1561  -15.9871
            5   C1x C    30.1561  -14.5901
            6   S2x S    28.9461  -13.8916
            7   C1y C    26.3391  -14.5901
            8   C5x C    26.3391  -15.9871
            9   N1b N    25.1293  -13.8916
            10  C5a C    23.9193  -14.5901
            11  O5a O    23.9193  -15.9871
            12  O5x O    25.1293  -16.6856
            13  C1b C    22.7094  -13.8916
            14  C1b C    31.3846  -16.6967
            15  C6a C    28.9461  -18.0826
            16  O6a O    27.7195  -18.7910
            17  O0  O    30.1391  -18.7715 #-
            18  C8y C    21.4800  -14.6018
            19  O7a O    32.5994  -15.9955
            20  C7a C    33.8101  -16.6945
            21  C1a C    35.0208  -15.9955
            22  S2x S    20.3580  -13.7702
            23  C8x C    19.2186  -14.5811
            24  C8x C    19.6377  -15.9854
            25  C8x C    21.0362  -15.9291
            26  O7a O    33.8105  -18.1174
            27  Z   Na   31.5483  -18.8171 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2


entry: C08101
name: --- - Cephapirin sodium - Cefapirin sodium - Sodium cefapirin
formula: C17H16N3O6S2. Na
kcf:
ATOM        29
            1   C1y C    28.3965  -15.2359
            2   N1y N    28.3965  -16.6345
            3   C2y C    29.6078  -17.3337
            4   C2y C    30.8191  -16.6345
            5   C1x C    30.8191  -15.2359
            6   S2x S    29.6078  -14.5367
            7   C1y C    26.9979  -15.2359
            8   C5x C    26.9979  -16.6345
            9   N1b N    25.7868  -14.5367
            10  C5a C    24.5755  -15.2359
            11  O5a O    24.5755  -16.6345
            12  O5x O    25.7868  -17.3337
            13  C1b C    23.3643  -14.5367
            14  C1b C    32.0489  -17.3448
            15  C6a C    29.6078  -18.7322
            16  O6a O    28.3798  -19.4414
            17  O0  O    30.8020  -19.4219 #-
            18  S2a S    22.1335  -15.2477
            19  O7a O    33.2650  -16.6429
            20  C7a C    34.4770  -17.3426
            21  C1a C    35.6890  -16.6429
            22  O7a O    34.4774  -18.7671
            23  C8y C    20.9394  -14.5589
            24  C8x C    20.9388  -13.1737
            25  C8x C    19.7247  -12.4733
            26  N5x N    18.5112  -13.1746
            27  C8x C    18.5118  -14.5599
            28  C8x C    19.7258  -15.2602
            29  Z   Na   32.2128  -19.4675 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1


entry: C08102
name: --- - Cefamandole nafate
formula: C19H17N6O6S2. Na
kcf:
ATOM        34
            1   C1y C    27.2789  -15.2374
            2   N1y N    27.2789  -16.6363
            3   C2y C    28.4903  -17.3354
            4   C2y C    29.7016  -16.6363
            5   C1x C    29.7016  -15.2374
            6   S2x S    28.4903  -14.5381
            7   C1y C    25.8801  -15.2374
            8   C5x C    25.8801  -16.6363
            9   N1b N    24.6689  -14.5381
            10  C5a C    23.4575  -15.2374
            11  O5a O    23.4575  -16.6363
            12  O5x O    24.6689  -17.3354
            13  C1c C    22.2461  -14.5381
            14  C1b C    30.9315  -17.3466
            15  C6a C    28.4903  -18.7339
            16  O6a O    27.2622  -19.4431
            17  O0  O    29.6846  -19.4236 #-
            18  C8y C    21.0152  -15.2491
            19  C8x C    19.8054  -14.5506
            20  C8x C    18.5955  -15.2491
            21  C8x C    18.5955  -16.6462
            22  C8x C    19.8054  -17.3446
            23  C8x C    21.0152  -16.6462
            24  O2a O    22.2461  -13.1348
            25  S2a S    32.1478  -16.6447
            26  C8y C    33.3588  -17.3441
            27  N5x N    33.7959  -18.6706
            28  N5x N    35.1958  -18.6685
            29  N5x N    35.6262  -17.3368
            30  N4y N    34.4926  -16.5158
            31  C4a C    21.0421  -12.4397
            32  O4a O    19.8361  -13.1361
            33  C1a C    34.4898  -15.1069
            34  Z   Na   31.0602  -19.4486 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   24  31 1
            35   31  32 2
            36   30  33 1


entry: C08103
name: --- - Cefmetazole
formula: C15H17N7O5S3
kcf:
ATOM        30
            1   C1y C    27.8723  -15.3094
            2   N1y N    27.8723  -16.6803
            3   C2y C    29.0595  -17.3655
            4   C2y C    30.2467  -16.6803
            5   C1x C    30.2467  -15.3094
            6   S2x S    29.0595  -14.6240
            7   C1z C    26.5014  -15.3094
            8   C5x C    26.5014  -16.6803
            9   N1b N    25.3144  -14.6240
            10  C5a C    24.1271  -15.3094
            11  O5a O    24.1271  -16.6803
            12  O5x O    25.3144  -17.3655
            13  C1b C    22.9400  -14.6240
            14  C1b C    31.4520  -17.3765
            15  C6a C    29.0595  -18.7361
            16  O6a O    27.8558  -19.4312
            17  O6a O    30.2300  -19.4120
            18  S2a S    21.7337  -15.3209
            19  C1b C    20.5480  -14.6362
            20  S2a S    32.6439  -16.6885
            21  C8y C    33.8308  -17.3740
            22  N5x N    34.2964  -18.6621
            23  N5x N    35.6675  -18.6905
            24  N5x N    36.0517  -17.3037
            25  N4y N    34.9180  -16.5315
            26  O2a O    26.5014  -13.1156
            27  C1a C    27.6860  -12.4316
            28  C1a C    34.9180  -15.1355
            29  C3b C    19.3287  -15.3399
            30  N3a N    18.1185  -16.0385
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3


entry: C08104
name: --- - Cefmetazole sodium
formula: C15H16N7O5S3. Na
kcf:
ATOM        31
            1   C1y C    27.9020  -15.3573
            2   N1y N    27.9020  -16.7262
            3   C2y C    29.0875  -17.4104
            4   C2y C    30.2730  -16.7262
            5   C1x C    30.2730  -15.3573
            6   S2x S    29.0875  -14.6729
            7   C1z C    26.5331  -15.3573
            8   C5x C    26.5331  -16.7262
            9   N1b N    25.3478  -14.6729
            10  C5a C    24.1623  -15.3573
            11  O5a O    24.1623  -16.7262
            12  O5x O    25.3478  -17.4104
            13  C1b C    22.9769  -14.6729
            14  C1b C    31.4765  -17.4214
            15  C6a C    29.0875  -18.7791
            16  O6a O    27.8855  -19.4732
            17  O0  O    30.2563  -19.4540 #-
            18  S2a S    21.7723  -15.3688
            19  C1b C    20.5883  -14.6851
            20  S2a S    32.6667  -16.7344
            21  C8y C    33.8519  -17.4189
            22  N5x N    34.3168  -18.7052
            23  N5x N    35.6859  -18.6634
            24  N5x N    36.0696  -17.3487
            25  N4y N    34.9375  -16.5777
            26  O2a O    26.5331  -13.1667
            27  C1a C    27.7160  -12.4837
            28  C1a C    34.9375  -15.1837
            29  C3b C    19.3708  -15.3878
            30  N3a N    18.1624  -16.0854
            31  Z   Na   31.8039  -19.4319 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3


entry: C08105
name: --- - Cefonicid sodium
formula: C18H16N6O8S3. 2Na
kcf:
ATOM        37
            1   C1y C    25.8856  -14.8911
            2   N1y N    25.8856  -16.2901
            3   C2y C    27.0972  -16.9895
            4   C2y C    28.3089  -16.2901
            5   C1x C    28.3089  -14.8911
            6   S2x S    27.0972  -14.1916
            7   C1y C    24.4865  -14.8911
            8   C5x C    24.4865  -16.2901
            9   N1b N    23.2751  -14.1916
            10  C5a C    22.0633  -14.8911
            11  O5a O    22.0633  -16.2901
            12  O5x O    23.2751  -16.9895
            13  C1c C    20.8517  -14.1916
            14  C1b C    29.5391  -17.0006
            15  C6a C    27.0972  -18.3883
            16  O6a O    25.8688  -19.0978
            17  O0  O    28.2919  -19.0783 #-
            18  C8y C    19.6206  -14.9027
            19  C8x C    18.4104  -14.2040
            20  C8x C    17.2003  -14.9027
            21  C8x C    17.2003  -16.2999
            22  C8x C    18.4104  -16.9987
            23  C8x C    19.6206  -16.2999
            24  O1a O    20.8517  -12.7878
            25  S2a S    30.7556  -16.2985
            26  C8y C    31.9670  -16.9982
            27  N5x N    32.3909  -18.2439
            28  N5x N    33.7905  -18.2743
            29  N5x N    34.2521  -16.9526
            30  N4y N    33.1376  -16.1053
            31  C1b C    33.1363  -14.6948
            32  S4a S    34.3332  -14.0024
            33  O0  O    35.5461  -13.3022 #-
            34  O3c O    33.6284  -12.7824
            35  O3c O    35.0295  -15.2075
            36  Z   Na   37.0430  -13.3045 #+
            37  Z   Na   29.8201  -19.1801 #+
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2


entry: C08106
name: --- - Cefoxitin sodium
formula: C16H16N3O7S2. Na
kcf:
ATOM        29
            1   C1y C    27.7460  -15.3839
            2   N1y N    27.7460  -16.7490
            3   C2y C    28.9282  -17.4313
            4   C2y C    30.1103  -16.7490
            5   C1x C    30.1103  -15.3839
            6   S2x S    28.9282  -14.7015
            7   C1z C    26.3810  -15.3839
            8   C5x C    26.3810  -16.7490
            9   N1b N    25.1991  -14.7015
            10  C5a C    24.0170  -15.3839
            11  O5a O    24.0170  -16.7490
            12  O5x O    25.1991  -17.4313
            13  C1b C    22.8349  -14.7015
            14  C1b C    31.3105  -17.4423
            15  C6a C    28.9282  -18.7961
            16  O6a O    27.7296  -19.4882
            17  O0  O    30.0936  -19.4691 #-
            18  O2a O    26.3810  -13.1996
            19  C1a C    27.5605  -12.5184
            20  O7a O    32.4981  -16.7572
            21  C7a C    33.6988  -17.4511
            22  N1a N    34.8804  -16.7695
            23  O7a O    33.6985  -18.8617
            24  C8y C    21.6426  -15.3894
            25  S2x S    20.5184  -14.5554
            26  C8x C    19.3798  -15.3651
            27  C8x C    19.7979  -16.6982
            28  C8x C    21.1950  -16.7125
            29  Z   Na   31.5699  -19.4600 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2


entry: C08107
name: --- - Cefuroxime axetil - Cefuroxime 1-acetoxyethyl ester
formula: C20H22N4O10S
kcf:
ATOM        35
            1   C1y C    27.7230  -14.7915
            2   N1y N    27.7230  -16.1622
            3   C2y C    28.9104  -16.8475
            4   C2y C    30.0974  -16.1622
            5   C1x C    30.0974  -14.7915
            6   S2x S    28.9104  -14.1061
            7   C1y C    26.3522  -14.7915
            8   C5x C    26.3522  -16.1622
            9   N1b N    25.1652  -14.1061
            10  C5a C    23.9780  -14.7915
            11  O5a O    23.9780  -16.1622
            12  O5x O    25.1652  -16.8475
            13  C2c C    22.7908  -14.1061
            14  C1b C    31.3026  -16.8585
            15  C7a C    28.9104  -19.2491
            16  O7a O    27.7065  -19.9442
            17  O7a O    30.0807  -19.9250
            18  C8y C    21.5847  -14.8029
            19  O2x O    20.4537  -14.0065
            20  C8x C    19.3423  -14.8363
            21  C8x C    19.7879  -16.1497
            22  C8x C    21.1747  -16.2020
            23  N2b N    22.7907  -12.7144
            24  O2a O    21.5951  -12.0243
            25  C1a C    20.4188  -12.7037
            26  O7a O    32.5066  -16.1639
            27  C7a C    33.6702  -16.8363
            28  N1a N    34.8419  -16.1601
            29  O7a O    33.6698  -18.2140
            30  C1c C    26.5267  -19.2627
            31  O7a O    25.3705  -19.9300
            32  C7a C    24.1960  -19.2515
            33  C1a C    23.0302  -19.9242
            34  C1a C    26.5264  -17.8675
            35  O7a O    24.1962  -17.8674
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 1
            18   15  17 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   23  24 1
            27   24  25 1
            28   14  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   16  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   30  34 1
            37   32  35 2


entry: C08108
name: --- - Cefuroxime sodium
formula: C16H15N4O8S. Na
kcf:
ATOM        30
            1   C1y C    27.7839  -15.2778
            2   N1y N    27.7839  -16.6737
            3   C2y C    28.9931  -17.3716
            4   C2y C    30.2020  -16.6737
            5   C1x C    30.2020  -15.2778
            6   S2x S    28.9931  -14.5797
            7   C1y C    26.3878  -15.2778
            8   C5x C    26.3878  -16.6737
            9   N1b N    25.1790  -14.5797
            10  C5a C    23.9699  -15.2778
            11  O5a O    23.9699  -16.6737
            12  O5x O    25.1790  -17.3716
            13  C2c C    22.7608  -14.5797
            14  C1b C    31.4294  -17.3828
            15  C6a C    28.9931  -18.7674
            16  O6a O    27.7671  -19.4753
            17  O0  O    30.1850  -19.4558 #-
            18  C8y C    21.5325  -15.2894
            19  O2x O    20.3807  -14.4783
            20  C8x C    19.2488  -15.3234
            21  C8x C    19.7026  -16.6610
            22  C8x C    21.1150  -16.6429
            23  N2b N    22.7607  -13.1624
            24  O2a O    21.5431  -12.4596
            25  C1a C    20.3452  -13.1515
            26  O7a O    32.6556  -16.6754
            27  C7a C    33.8406  -17.3602
            28  N1a N    35.0339  -16.6716
            29  O7a O    33.8402  -18.7633
            30  Z   Na   31.5000  -19.3900 #+
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   23  24 1
            27   24  25 1
            28   14  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: C08109
name: --- - Loracarbef
formula: C16H16ClN3O4. H2O
kcf:
ATOM        25
            1   N1y N    28.1933  -19.4310
            2   C1y C    28.1933  -18.0246
            3   C5x C    26.7869  -19.4310
            4   C2y C    29.4072  -20.1372
            5   C1y C    26.7869  -18.0246
            6   C1x C    29.4072  -17.3301
            7   O5x O    25.7890  -20.4231
            8   C2y C    30.6152  -19.4310
            9   C6a C    29.4072  -21.5319
            10  N1b N    25.5789  -17.3360
            11  C1x C    30.6152  -18.0246
            12  X   Cl   31.8233  -20.1372
            13  O6a O    28.1933  -22.2205
            14  O6a O    30.6093  -22.2205
            15  C5a C    24.3652  -18.0363
            16  C1c C    23.1512  -17.3418
            17  O5a O    24.3592  -19.4369
            18  C8y C    21.9432  -18.0421
            19  N1a N    23.1455  -15.9412
            20  C8x C    21.9432  -19.4427
            21  C8x C    20.7295  -17.3418
            22  C8x C    20.7295  -20.1489
            23  C8x C    19.5215  -18.0421
            24  C8x C    19.5215  -19.4427
            25  O0  O    33.7482  -17.3127
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    3   5 1
            25    8  11 1
            26   23  24 2


entry: C08110
name: --- - Cefdinir
formula: C14H13N5O5S2
kcf:
ATOM        26
            1   C1y C    29.1626  -15.3009
            2   N1y N    29.1626  -16.6924
            3   C2y C    30.3678  -17.3880
            4   C2y C    31.5729  -16.6924
            5   C1x C    31.5729  -15.3009
            6   S2x S    30.3678  -14.6050
            7   C1y C    27.7710  -15.3009
            8   C5x C    27.7710  -16.6924
            9   N1b N    26.5660  -14.6050
            10  C5a C    25.3607  -15.3009
            11  O5a O    25.3607  -16.6924
            12  O5x O    26.5660  -17.3880
            13  C2c C    24.1555  -14.6050
            14  C2b C    32.7965  -17.3991
            15  C8y C    22.9311  -15.3124
            16  C2a C    34.0065  -16.7008
            17  C8x C    21.8066  -14.4703
            18  S2x S    20.6540  -15.2793
            19  C8y C    21.0670  -16.6254
            20  N5x N    22.4749  -16.6486
            21  N2b N    24.1554  -13.1921
            22  O1b O    22.9414  -12.4912
            23  C6a C    30.3678  -18.8023
            24  O6a O    29.1587  -19.5003
            25  O6a O    31.5894  -19.5075
            26  N1a N    20.2108  -17.7639
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25    3  23 1
            26   23  24 2
            27   23  25 1
            28   19  26 1


entry: C08111
name: --- - Cefepime
formula: C19H24N6O5S2
kcf:
ATOM        32
            1   C1y C    28.0814  -15.2843
            2   N1y N    28.0814  -16.6742
            3   C2y C    29.2852  -17.3691
            4   C2y C    30.4889  -16.6742
            5   C1x C    30.4889  -15.2843
            6   S2x S    29.2852  -14.5893
            7   C1y C    26.6913  -15.2843
            8   C5x C    26.6913  -16.6742
            9   N1b N    25.4879  -14.5893
            10  C5a C    24.2840  -15.2843
            11  O5a O    24.2840  -16.6742
            12  O5x O    25.4879  -17.3691
            13  C2c C    23.0802  -14.5893
            14  C1b C    31.7111  -17.3802
            15  C8y C    21.8572  -15.2959
            16  N2y N    32.9198  -16.6826 #+
            17  C8x C    20.7476  -14.4366
            18  S2x S    19.5833  -15.2256
            19  C8y C    19.9739  -16.5766
            20  N5x N    21.3795  -16.6228
            21  N2b N    23.0801  -13.1780
            22  O2a O    21.8675  -12.4779
            23  C1a C    20.6744  -13.1670
            24  C6a C    29.2852  -18.7756
            25  O0  O    30.4995  -19.4767 #-
            26  O6a O    28.0725  -19.4759
            27  C1x C    32.9200  -15.2725
            28  C1x C    34.2608  -17.1185
            29  C1x C    35.0897  -15.9778
            30  C1x C    34.2611  -14.8369
            31  C1a C    32.9198  -18.0839
            32  N1a N    19.1467  -17.6816
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   16  27 1
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   27  30 1
            34   16  31 1
            35   19  32 1


entry: C08112
name: --- - Cefoperazone sodium
formula: C25H26N9O8S2. Na
kcf:
ATOM        45
            1   C1y C    29.6210  -17.0917
            2   N1y N    29.6210  -18.4695
            3   C2y C    30.8142  -19.1582
            4   C2y C    32.0074  -18.4695
            5   C1x C    32.0074  -17.0917
            6   S2x S    30.8142  -16.4028
            7   C1y C    28.2431  -17.0917
            8   C5x C    28.2431  -18.4695
            9   N1b N    27.0501  -16.4028
            10  C5a C    25.8567  -17.0917
            11  O5a O    25.8567  -18.4695
            12  O5x O    27.0501  -19.1582
            13  C1c C    24.6636  -16.4028
            14  C1b C    33.2189  -19.1692
            15  C6a C    30.8142  -20.5357
            16  O6a O    29.6044  -21.2343
            17  O0  O    31.9907  -21.2151 #-
            18  N1b N    23.4511  -17.1031
            19  C5a C    22.2594  -16.4150
            20  N1y N    21.0677  -17.1031
            21  S2a S    34.4169  -18.4777
            22  C8y C    35.6098  -19.1667
            23  N5x N    35.9908  -20.4873
            24  N5x N    37.3686  -20.5373
            25  N5x N    37.8420  -19.2425
            26  N4y N    36.7567  -18.3922
            27  O5a O    22.2595  -15.0376
            28  C5x C    19.8845  -16.4200
            29  C5x C    18.6909  -17.1089
            30  N1y N    18.6908  -18.4872
            31  C1x C    19.8741  -19.1703
            32  C1x C    21.0676  -18.4814
            33  O5x O    19.8845  -15.0378
            34  O5x O    17.4790  -16.4090
            35  C1b C    17.4826  -19.1849
            36  C1a C    16.2944  -18.4991
            37  C1a C    36.7359  -16.9955
            38  C8y C    24.6638  -14.9712
            39  C8x C    25.8698  -14.2750
            40  C8x C    25.8698  -12.8707
            41  C8y C    24.6538  -12.1685
            42  C8x C    23.4478  -12.8647
            43  C8x C    23.4477  -14.2689
            44  O1a O    24.6539  -10.7583
            45  Z   Na   33.3991  -21.2043 #+
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   19  27 2
            30   20  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   20  32 1
            36   28  33 2
            37   29  34 2
            38   30  35 1
            39   35  36 1
            40   26  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  44 1
            48   13  38 1 #Down


entry: C08113
name: --- - Cefotaxime sodium
formula: C16H16N5O7S2. Na
kcf:
ATOM        31
            1   C1y C    27.9460  -15.2532
            2   N1y N    27.9460  -16.6530
            3   C2y C    29.1360  -17.3530
            4   C2y C    30.3259  -16.6530
            5   C1x C    30.3259  -15.2532
            6   S2x S    29.1360  -14.5532
            7   C1y C    26.5462  -15.2532
            8   C5x C    26.5462  -16.6530
            9   N1b N    25.2862  -14.5532
            10  C5a C    24.0963  -15.2532
            11  O5a O    24.0963  -16.6530
            12  O5x O    25.2862  -17.3530
            13  C2c C    22.9063  -14.5532
            14  C1b C    31.5858  -17.3530
            15  C8y C    21.6464  -15.2532
            16  C8x C    20.5965  -14.4131
            17  S2x S    19.4066  -15.1831
            18  C8y C    19.8266  -16.5831
            19  N5x N    21.2264  -16.5831
            20  N2b N    22.9063  -13.1532
            21  O2a O    21.7164  -12.4533
            22  C1a C    20.5265  -13.0832
            23  C6a C    29.1360  -18.7529
            24  O0  O    30.3259  -19.4529 #-
            25  O6a O    27.8761  -19.4529
            26  N1a N    18.9866  -17.7029
            27  O7a O    32.7908  -16.6304
            28  C7a C    34.0118  -17.3086
            29  C1a C    35.1964  -16.5979
            30  O7a O    34.0350  -18.7102
            31  Z   Na   31.7258  -19.4529 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25    3  23 1
            26   23  24 1
            27   23  25 2
            28   18  26 1
            29   14  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2


entry: C08114
name: --- - Cefpodoxime
formula: C15H17N5O6S2
kcf:
ATOM        28
            1   C1y C    26.8242  -14.7905
            2   N1y N    26.8242  -16.1667
            3   C2y C    27.9940  -16.8549
            4   C2y C    29.1639  -16.1667
            5   C1x C    29.1639  -14.7905
            6   S2x S    27.9940  -14.1023
            7   C1y C    25.4479  -14.7905
            8   C5x C    25.4479  -16.1667
            9   N1b N    24.2091  -14.1023
            10  C5a C    23.0393  -14.7905
            11  O5a O    23.0393  -16.1667
            12  O5x O    24.2091  -16.8549
            13  C2c C    21.8694  -14.1023
            14  C1b C    30.4027  -16.8549
            15  C8y C    20.6306  -14.7905
            16  C8x C    19.5984  -13.9646
            17  S2x S    18.4286  -14.7216
            18  C8y C    18.8415  -16.0979
            19  N5x N    20.2177  -16.0979
            20  N2b N    21.8694  -12.7258
            21  O2a O    20.6994  -12.0377
            22  C1a C    19.5295  -12.6570
            23  N1a N    18.0157  -17.1989
            24  O2a O    31.5807  -16.1487
            25  C1a C    32.7807  -16.8154
            26  C6a C    27.9939  -18.2700
            27  O6a O    26.7860  -18.9673
            28  O6a O    29.2109  -18.9727
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25   18  23 1
            26   14  24 1
            27   24  25 1
            28    3  26 1
            29   26  27 2
            30   26  28 1


entry: C08115
name: --- - Cefpodoxime proxetil
formula: C21H27N5O9S2
kcf:
ATOM        37
            1   C1y C    26.8242  -14.7905
            2   N1y N    26.8242  -16.1667
            3   C2y C    27.9940  -16.8549
            4   C2y C    29.1639  -16.1667
            5   C1x C    29.1639  -14.7905
            6   S2x S    27.9940  -14.1023
            7   C1y C    25.4479  -14.7905
            8   C5x C    25.4479  -16.1667
            9   N1b N    24.2091  -14.1023
            10  C5a C    23.0393  -14.7905
            11  O5a O    23.0393  -16.1667
            12  O5x O    24.2091  -16.8549
            13  C2c C    21.8694  -14.1023
            14  C1b C    30.4027  -16.8549
            15  C8y C    20.6306  -14.7905
            16  C8x C    19.5984  -13.9646
            17  S2x S    18.4286  -14.7216
            18  C8y C    18.8415  -16.0979
            19  N5x N    20.2177  -16.0979
            20  N2b N    21.8694  -12.7258
            21  O2a O    20.6994  -12.0377
            22  C1a C    19.5295  -12.6570
            23  C7a C    27.9940  -19.1945
            24  O7a O    29.1639  -19.8827
            25  O7a O    26.7554  -19.8827
            26  N1a N    18.0157  -17.1989
            27  O2a O    31.5807  -16.1487
            28  C1a C    32.7807  -16.8154
            29  C1c C    30.3593  -19.2054
            30  O7a O    31.5175  -19.8868
            31  C1a C    30.3721  -17.8167
            32  C7a C    32.7037  -19.2147
            33  O7a O    33.9045  -19.9215
            34  C1c C    35.0922  -19.2493
            35  O7a O    32.7147  -17.8163
            36  C1a C    36.2716  -19.9438
            37  C1a C    35.1039  -17.8852
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25    3  23 1
            26   23  24 1
            27   23  25 2
            28   18  26 1
            29   14  27 1
            30   27  28 1
            31   24  29 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   32  35 2
            38   34  36 1
            39   34  37 1


entry: C08116
name: --- - Ceftazidime pentahydrate - Ceftazidime
formula: C22H22N6O7S2. 5H2O
kcf:
ATOM        42
            1   C1y C    27.9763  -16.6317
            2   N1y N    27.9763  -18.0297
            3   C2y C    29.1643  -18.7288
            4   C2y C    30.3528  -18.0297
            5   C1x C    30.3528  -16.6317
            6   S2x S    29.1643  -15.9327
            7   C1y C    26.5781  -16.6317
            8   C5x C    26.5781  -18.0297
            9   N1b N    25.3199  -15.9327
            10  C5a C    24.1317  -16.6317
            11  O5a O    24.1317  -18.0297
            12  O5x O    25.3199  -18.7288
            13  C2c C    22.9433  -15.9327
            14  C1b C    31.6110  -18.7288
            15  C8y C    21.6851  -16.6317
            16  C8x C    20.6366  -15.7929
            17  S2x S    19.4482  -16.5617
            18  C8y C    19.8677  -17.9598
            19  N5x N    21.2656  -17.9598
            20  N2b N    22.9433  -14.5346
            21  O2a O    21.7550  -13.8357
            22  C6a C    29.1643  -20.1267
            23  O0  O    30.3528  -20.8259 #-
            24  O6a O    27.9062  -20.8259
            25  N1a N    19.0289  -19.0782
            26  N5y N    32.8090  -18.0106 #+
            27  C8x C    34.0237  -18.7119
            28  C8x C    35.2385  -18.0106
            29  C8x C    35.2385  -16.6078
            30  C8x C    34.0237  -15.9066
            31  C8x C    32.8090  -16.6078
            32  C1d C    21.7550  -12.4359
            33  C1a C    21.7551  -11.0591
            34  C6a C    20.3674  -12.4360
            35  C1a C    23.1666  -12.4357
            36  O6a O    19.6575  -13.6654
            37  O6a O    19.6788  -11.2439
            38  O0  O    22.9568  -20.2279
            39  O0  O    22.9568  -20.2279
            40  O0  O    22.9568  -20.2279
            41  O0  O    22.9568  -20.2279
            42  O0  O    22.9568  -20.2279
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 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   18  25 1
            28   14  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   21  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   34  37 2


entry: C08117
name: --- - Ceftibuten
formula: C15H14N4O6S2
kcf:
ATOM        27
            1   C1y C    30.3851  -16.3686
            2   N1y N    30.3851  -17.7615
            3   C2y C    31.5916  -18.4579
            4   C2x C    32.7979  -17.7615
            5   C1x C    32.7979  -16.3686
            6   S2x S    31.5916  -15.6719
            7   C1y C    28.9920  -16.3686
            8   C5x C    28.9920  -17.7615
            9   N1b N    27.7857  -15.6719
            10  C5a C    26.5792  -16.3686
            11  O5a O    26.5792  -17.7615
            12  O5x O    27.7857  -18.4579
            13  C2c C    25.3727  -15.6719
            14  C8y C    24.1470  -16.3801
            15  C8x C    23.0212  -15.5371
            16  S2x S    21.8674  -16.3469
            17  C8y C    22.2809  -17.6944
            18  N5x N    23.6903  -17.7175
            19  C2b C    25.3726  -14.2575
            20  C1b C    24.1573  -13.5559
            21  C6a C    31.5916  -19.8737
            22  O6a O    30.3812  -20.5724
            23  O6a O    32.8145  -20.5796
            24  N1a N    21.4237  -18.8342
            25  C6a C    24.1573  -12.1544
            26  O6a O    25.3985  -11.4381
            27  O6a O    22.9445  -11.4539
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: C08118
name: --- - Ceftizoxime sodium
formula: C13H12N5O5S2. Na
kcf:
ATOM        26
            1   C1y C    29.5866  -15.2798
            2   N1y N    29.5866  -16.6689
            3   C2y C    30.7898  -17.3635
            4   C2x C    31.9928  -16.6689
            5   C1x C    31.9928  -15.2798
            6   S2x S    30.7898  -14.5852
            7   C1y C    28.1973  -15.2798
            8   C5x C    28.1973  -16.6689
            9   N1b N    26.9945  -14.5852
            10  C5a C    25.7913  -15.2798
            11  O5a O    25.7913  -16.6689
            12  O5x O    26.9945  -17.3635
            13  C2c C    24.5881  -14.5852
            14  C8y C    23.3659  -15.2913
            15  C8x C    22.2354  -14.4609
            16  S2x S    21.0916  -15.2779
            17  C8y C    21.5151  -16.6880
            18  N5x N    22.9206  -16.6295
            19  N2b N    24.5880  -13.1747
            20  O2a O    23.3762  -12.4751
            21  C6a C    30.7898  -18.7694
            22  O0  O    32.0035  -19.4701 #-
            23  O6a O    29.5777  -19.4693
            24  N1a N    20.7115  -17.8164
            25  C1a C    22.1778  -13.1674
            26  Z   Na   33.4641  -19.4185 #+
BOND        27
            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 1
            25   21  23 2
            26   17  24 1
            27   20  25 1


entry: C08119
name: --- - Ceftriaxone disodium salt hemiheptahydrate - Ceftriaxone sodium
formula: (C18H16N8O7S3. 2Na)2. 7H2O
kcf:
ATOM        83
            1   C1y C    14.5600   -5.6700
            2   N1y N    14.5600   -7.0000
            3   C2y C    15.8200   -7.7000
            4   C2y C    17.0100   -7.0000
            5   C1x C    17.0100   -5.6700
            6   S2x S    15.8200   -4.9700
            7   C1y C    13.1600   -5.6700
            8   C5x C    13.1600   -7.0000
            9   N1b N    11.9700   -4.9700
            10  C5a C    10.7800   -5.6700
            11  O5a O    10.7800   -7.0000
            12  O5x O    11.9700   -7.7000
            13  C2c C     9.5900   -4.9700
            14  C1b C    18.2000   -7.7700
            15  C8y C     8.3300   -5.6700
            16  C8x C     7.2100   -4.8300
            17  S2x S     6.0900   -5.6700
            18  C8y C     6.5100   -7.0700
            19  N5x N     7.9100   -7.0700
            20  N2b N     9.5900   -3.5000
            21  O2a O     8.3300   -2.8000
            22  C6a C    15.8200   -9.1000
            23  O0  O    17.0100   -9.8700 #-
            24  O6a O    14.5600   -9.8000
            25  S2a S    19.3900   -7.0700
            26  C8y C    20.5800   -7.7700
            27  N1a N     5.6700   -8.1900
            28  C1a C     7.1400   -3.5000
            29  N5x N    20.5800   -9.1700
            30  C8y C    21.7700   -9.8700
            31  C8y C    23.0300   -9.1700
            32  N5x N    23.0300   -7.7700 #-
            33  N4y N    21.7700   -7.0700
            34  O5x O    21.7700  -11.2700
            35  O5x O    24.2200   -9.8700
            36  C1a C    21.7700   -5.6700
            37  Z   Na   18.4800   -9.8000 #+
            38  Z   Na   24.3600   -7.7700 #+
            39  O0  O    28.4900   -7.5600
            40  C1y C    14.5600   -5.6700
            41  N1y N    14.5600   -7.0000
            42  C2y C    15.8200   -7.7000
            43  C2y C    17.0100   -7.0000
            44  C1x C    17.0100   -5.6700
            45  S2x S    15.8200   -4.9700
            46  C1b C    18.2000   -7.7700
            47  S2a S    19.3900   -7.0700
            48  C8y C    20.5800   -7.7700
            49  N5x N    20.5800   -9.1700
            50  C8y C    21.7700   -9.8700
            51  C8y C    23.0300   -9.1700
            52  N5x N    23.0300   -7.7700 #-
            53  N4y N    21.7700   -7.0700
            54  C1a C    21.7700   -5.6700
            55  O5x O    24.2200   -9.8700
            56  O5x O    21.7700  -11.2700
            57  C6a C    15.8200   -9.1000
            58  O0  O    17.0100   -9.8700 #-
            59  O6a O    14.5600   -9.8000
            60  C5x C    13.1600   -7.0000
            61  C1y C    13.1600   -5.6700
            62  N1b N    11.9700   -4.9700
            63  C5a C    10.7800   -5.6700
            64  O5a O    10.7800   -7.0000
            65  C2c C     9.5900   -4.9700
            66  C8y C     8.3300   -5.6700
            67  C8x C     7.2100   -4.8300
            68  S2x S     6.0900   -5.6700
            69  C8y C     6.5100   -7.0700
            70  N5x N     7.9100   -7.0700
            71  N1a N     5.6700   -8.1900
            72  N2b N     9.5900   -3.5000
            73  O2a O     8.3300   -2.8000
            74  C1a C     7.1400   -3.5000
            75  O5x O    11.9700   -7.7000
            76  Z   Na   18.4800   -9.8000 #+
            77  Z   Na   24.3600   -7.7700 #+
            78  O0  O    28.4900   -7.5600
            79  O0  O    28.4900   -7.5600
            80  O0  O    28.4900   -7.5600
            81  O0  O    28.4900   -7.5600
            82  O0  O    28.4900   -7.5600
            83  O0  O    28.4900   -7.5600
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   20  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   14  25 1
            28   25  26 1
            29   18  27 1
            30   21  28 1
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   26  33 1
            37   30  34 2
            38   31  35 2
            39   33  36 1
            40   40  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 1
            45   40  45 1
            46   40  61 1
            47   61  60 1
            48   41  60 1
            49   61  62 1 #Up
            50   62  63 1
            51   63  64 2
            52   60  75 2
            53   63  65 1
            54   43  46 1
            55   65  66 1
            56   66  67 2
            57   67  68 1
            58   68  69 1
            59   69  70 2
            60   66  70 1
            61   65  72 2
            62   72  73 1
            63   42  57 1
            64   57  58 1
            65   57  59 2
            66   46  47 1
            67   47  48 1
            68   69  71 1
            69   73  74 1
            70   48  49 2
            71   49  50 1
            72   50  51 1
            73   51  52 1
            74   52  53 1
            75   48  53 1
            76   50  56 2
            77   51  55 2
            78   53  54 1


entry: C08121
name: --- - Vancomycin hydrochloride
formula: C66H75Cl2N9O24. HCl
kcf:
ATOM        102
            1   X   Cl   37.7976  -19.4413
            2   C1y C    27.0420  -25.5276
            3   C1x C    27.0513  -24.1854
            4   O2x O    28.1941  -26.1956
            5   C1z C    28.2125  -23.5336
            6   C1y C    29.3555  -25.5437
            7   C1y C    29.3647  -24.2015
            8   C1a C    27.2848  -22.4475
            9   N1a N    29.1756  -22.4606
            10  C1a C    30.5151  -26.2117
            11  O1a O    30.5335  -23.5498
            12  C8y C    24.8195  -21.2557
            13  C8y C    25.9760  -20.5883
            14  C8y C    23.6624  -20.5956
            15  O2a O    24.8278  -22.5906
            16  C8x C    25.9687  -19.2463
            17  O2x O    27.1255  -21.2484
            18  C8x C    23.6551  -19.2611
            19  O2x O    22.4984  -21.2484
            20  C1y C    23.6677  -24.3554
            21  C8y C    24.8046  -18.5790
            22  C8y C    28.2897  -20.5809
            23  C8y C    21.3341  -20.5883
            24  C1y C    23.6677  -25.6974
            25  O2x O    22.5037  -23.6881
            26  C1y C    24.7673  -16.4642
            27  C8y C    28.2897  -19.2463
            28  C8x C    29.4465  -21.2409
            29  C8y C    20.1775  -21.2484
            30  C8x C    21.3267  -19.2463
            31  C1y C    22.5184  -26.3799
            32  C1y C    21.3394  -24.3702
            33  C5x C    25.9167  -15.7893
            34  N1x N    23.6181  -15.7966
            35  C8x C    29.4465  -18.5714
            36  X   Cl   27.1255  -18.5641
            37  C8x C    30.5959  -20.5809
            38  C8x C    19.0205  -20.5956
            39  X   Cl   20.1699  -22.5833
            40  C8x C    20.1626  -18.5790
            41  C1y C    21.3466  -25.7198
            42  O1a O    22.5110  -27.7071
            43  N1x N    27.0810  -16.4642
            44  O5x O    25.9094  -14.4546
            45  C5x C    22.4611  -16.4715
            46  C8y C    30.5959  -19.2463
            47  C8y C    19.0133  -19.2611
            48  O1a O    20.1825  -26.3724
            49  C1y C    28.2303  -15.7893
            50  C1y C    21.3045  -15.8042
            51  O5x O    22.4539  -17.8063
            52  C1y C    31.7453  -18.5641
            53  C1y C    17.8489  -18.5790
            54  C8y C    28.2377  -14.4546
            55  C5x C    29.3872  -16.4566
            56  N1x N    20.1477  -16.4791
            57  C1y C    31.8078  -16.4642
            58  O1a O    32.9021  -19.2390
            59  C1y C    17.8415  -16.4864
            60  O1a O    16.6848  -19.2463
            61  C8x C    29.3947  -13.7871
            62  C8x C    27.0737  -13.7871
            63  N1x N    30.5438  -15.7818
            64  C5x C    18.9984  -15.8115
            65  C5x C    32.8948  -15.7893
            66  N1b N    16.6774  -15.8190
            67  C8y C    29.3947  -12.4450
            68  C8x C    27.0737  -12.4523
            69  O5x O    18.9908  -14.4768
            70  N1x N    32.8873  -14.4546
            71  O5x O    34.0514  -16.4642
            72  C5a C    15.5206  -16.4791
            73  C8y C    30.5587  -11.7923
            74  C8y C    28.2303  -11.7774
            75  C1y C    31.7229  -13.7871
            76  C1c C    14.3637  -15.8115
            77  O5a O    15.5132  -17.8136
            78  C8y C    31.7156  -12.4523
            79  C8y C    30.6214  -10.4503
            80  C6a C    33.9625  -12.5043
            81  C1b C    14.3564  -14.4768
            82  N1b N    13.1995  -16.4715
            83  C8x C    32.8724  -11.7774
            84  C8x C    31.7008   -9.7754
            85  O1a O    29.3872   -9.7754
            86  C8y C    32.8651  -10.4354
            87  O1a O    34.0143   -9.7533
            88  O5x O    29.3906  -17.8229
            89  O1a O    28.2250  -10.3828
            90  O6a O    35.1524  -13.1969
            91  O6a O    33.9670  -11.1407
            92  C1a C    13.1966  -17.8228
            93  C1c C    13.1711  -13.8020
            94  C1a C    11.9540  -14.5144
            95  C1a C    13.1625  -12.4496
            96  C1b C    21.3008  -13.6209
            97  C5a C    22.4746  -12.9388
            98  N1a N    23.6470  -13.6114
            99  O5a O    22.4709  -11.5542
            100 C1b C    20.1463  -23.6907
            101 O1a O    18.9840  -24.3710
            102 O2a O    25.2849  -26.3830
BOND        110
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     5   8 1 #Up
            7     5   9 1 #Down
            8     6  10 1 #Down
            9     7  11 1 #Down
            10    6   7 1
            11   12  13 1
            12   12  14 2
            13   12  15 1
            14   13  16 2
            15   13  17 1
            16   14  18 1
            17   14  19 1
            18   20  15 1 #Up
            19   16  21 1
            20   17  22 1
            21   19  23 1
            22   20  24 1
            23   20  25 1
            24   21  26 1
            25   22  27 1
            26   22  28 2
            27   23  29 1
            28   23  30 2
            29   24  31 1
            30   25  32 1
            31   26  33 1
            32   26  34 1 #Up
            33   27  35 2
            34   27  36 1
            35   28  37 1
            36   29  38 2
            37   29  39 1
            38   30  40 1
            39   31  41 1
            40   31  42 1 #Up
            41   33  43 1
            42   33  44 2
            43   34  45 1
            44   35  46 1
            45   38  47 1
            46   41  48 1 #Down
            47   43  49 1
            48   45  50 1
            49   45  51 2
            50   46  52 1
            51   47  53 1
            52   49  54 1
            53   49  55 1 #Down
            54   50  56 1
            55   52  57 1
            56   52  58 1 #Down
            57   53  59 1
            58   53  60 1 #Up
            59   54  61 1
            60   54  62 2
            61   55  63 1
            62   56  64 1
            63   57  65 1
            64   59  66 1 #Up
            65   61  67 2
            66   62  68 1
            67   64  69 2
            68   65  70 1
            69   65  71 2
            70   66  72 1
            71   67  73 1
            72   67  74 1
            73   70  75 1
            74   72  76 1
            75   72  77 2
            76   73  78 2
            77   73  79 1
            78   75  80 1 #Up
            79   76  81 1
            80   76  82 1 #Down
            81   78  83 1
            82   79  84 2
            83   79  85 1
            84   83  86 2
            85   86  87 1
            86   18  21 2
            87   32  41 1
            88   37  46 2
            89   40  47 2
            90   57  63 1 #Down
            91   59  64 1 #Down
            92   68  74 2
            93   75  78 1
            94   84  86 1
            95   55  88 2
            96   74  89 1
            97   80  90 1
            98   80  91 2
            99   82  92 1
            100  81  93 1
            101  93  94 1
            102  93  95 1
            103  50  96 1 #Up
            104  96  97 1
            105  97  98 1
            106  97  99 2
            107  32 100 1 #Up
            108 100 101 1
            109  24 102 1 #Down
            110   2 102 1 #Up


entry: C08122
name: --- - Bacampicillin
formula: C21H27N3O7S
kcf:
ATOM        32
            1   C1y C    25.2468  -14.2385
            2   C5x C    25.2468  -15.6431
            3   N1y N    26.6514  -15.6431
            4   C1y C    26.6514  -14.2385
            5   C1y C    27.9857  -16.0644
            6   C1z C    28.8283  -14.9407
            7   S2x S    27.9857  -13.8171
            8   C1a C    29.8117  -15.9240
            9   C1a C    29.8117  -13.9575
            10  C7a C    28.4773  -17.3987
            11  O7a O    29.8818  -17.3987
            12  O7a O    27.6344  -18.5223
            13  N1b N    24.0529  -13.5362
            14  C5a C    22.8590  -14.2385
            15  O5x O    24.0529  -16.3453
            16  O5a O    22.8590  -15.6431
            17  C1c C    21.6398  -13.5411
            18  C8y C    20.4476  -14.2362
            19  N1a N    21.6398  -12.1401
            20  C8x C    19.2342  -13.5357
            21  C8x C    18.0209  -14.2362
            22  C8x C    18.0209  -15.6372
            23  C8x C    19.2342  -16.3377
            24  C8x C    20.4476  -15.6372
            25  C1c C    30.5996  -18.6417
            26  O7a O    31.9928  -18.6414
            27  C1a C    29.9059  -19.8435
            28  C7a C    32.7005  -17.4150
            29  O7a O    34.0931  -17.4149
            30  O7a O    32.0061  -16.2129
            31  C1b C    34.7852  -16.2158
            32  C1a C    36.1932  -16.2156
BOND        34
            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   11  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1


entry: C08123
name: --- - Bacampicillin hydrochloride
formula: C21H27N3O7S. HCl
kcf:
ATOM        33
            1   C1y C    25.2468  -14.2385
            2   C5x C    25.2468  -15.6431
            3   N1y N    26.6514  -15.6431
            4   C1y C    26.6514  -14.2385
            5   C1y C    27.9857  -16.0644
            6   C1z C    28.8283  -14.9407
            7   S2x S    27.9857  -13.8171
            8   C1a C    29.8117  -15.9240
            9   C1a C    29.8117  -13.9575
            10  C7a C    28.4773  -17.3987
            11  O7a O    29.8818  -17.3987
            12  O7a O    27.6344  -18.5223
            13  N1b N    24.0529  -13.5362
            14  C5a C    22.8590  -14.2385
            15  O5x O    24.0529  -16.3453
            16  O5a O    22.8590  -15.6431
            17  C1c C    21.6398  -13.5411
            18  C8y C    20.4476  -14.2362
            19  N1a N    21.6398  -12.1401
            20  C8x C    19.2342  -13.5357
            21  C8x C    18.0209  -14.2362
            22  C8x C    18.0209  -15.6372
            23  C8x C    19.2342  -16.3377
            24  C8x C    20.4476  -15.6372
            25  C1c C    30.5996  -18.6417
            26  O7a O    31.9928  -18.6414
            27  C1a C    29.9059  -19.8435
            28  C7a C    32.7005  -17.4150
            29  O7a O    34.0931  -17.4149
            30  O7a O    32.0061  -16.2129
            31  C1b C    34.7852  -16.2158
            32  C1a C    36.1932  -16.2156
            33  X   Cl   34.3733  -14.0726
BOND        34
            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   11  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1


entry: C08124
name: --- - Nafcillin sodium
formula: C21H21N2O5S. Na
kcf:
ATOM        30
            1   N1y N    26.8960  -18.6305
            2   C1y C    26.8960  -17.2257
            3   C1y C    28.2251  -19.0794
            4   C5x C    25.4969  -18.6305
            5   C1y C    25.4969  -17.2257
            6   S2x S    28.2368  -16.8002
            7   C1z C    29.0528  -17.9369
            8   C6a C    28.1901  -20.2744
            9   O5x O    24.5000  -19.6274
            10  N1b N    24.5000  -16.2405
            11  C1a C    30.1021  -18.8522
            12  C1a C    30.1721  -17.0857
            13  O6a O    29.3152  -21.0499
            14  O0  O    27.1817  -21.2597 #-
            15  C5a C    23.1476  -16.6019
            16  C8y C    22.1566  -15.6109
            17  O5a O    22.7862  -17.9543
            18  C8y C    20.8042  -15.9724
            19  C8y C    22.5240  -14.2585
            20  C8y C    19.7549  -15.0571
            21  C8x C    20.5420  -17.3481
            22  C8x C    21.5330  -13.2675
            23  O2a O    23.8764  -13.9030
            24  C8x C    20.1806  -13.6347
            25  C8x C    18.4258  -15.5059
            26  C8x C    19.2070  -17.8029
            27  C1b C    24.2436  -12.5506
            28  C8x C    18.1519  -16.8817
            29  C1a C    25.5960  -12.1949
            30  Z   Na   32.0083  -21.8192 #+
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   25  28 2
            28   27  29 1
            29    4   5 1
            30    6   7 1
            31   22  24 2
            32   26  28 1


entry: C08126
name: --- - Penicillin V
formula: C16H18N2O5S
kcf:
ATOM        24
            1   C1y C    28.9907  -15.2716
            2   C5x C    28.9907  -16.6745
            3   N1y N    30.3937  -16.6745
            4   C1y C    30.3937  -15.2716
            5   C1y C    31.7263  -17.0953
            6   C1z C    32.5679  -15.9729
            7   S2x S    31.7263  -14.8506
            8   C1a C    33.5501  -16.9549
            9   C1a C    33.5501  -14.9909
            10  C6a C    32.2173  -18.4279
            11  O6a O    33.6200  -18.4279
            12  O6a O    31.3754  -19.5502
            13  N1b N    27.7983  -14.5701
            14  C5a C    26.6058  -15.2716
            15  O5x O    27.7983  -17.3758
            16  O5a O    26.6058  -16.6745
            17  C1b C    25.3881  -14.5750
            18  O2a O    24.1973  -15.2693
            19  C8y C    22.9855  -14.5696
            20  C8x C    22.9852  -13.1421
            21  C8x C    21.7743  -12.4433
            22  C8x C    20.5638  -13.1425
            23  C8x C    20.5640  -14.5701
            24  C8x C    21.7748  -15.2688
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   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1


entry: C08127
name: --- - Paricalcitol - 19-Nor-1alpha,25-dihydroxyvitamin D2
formula: C27H44O3
kcf:
ATOM        30
            1   C1y C    24.5933  -20.5610
            2   C1z C    24.5640  -19.1920
            3   C2y C    23.4164  -21.2485
            4   C1x C    26.9643  -20.5844
            5   C1y C    25.7409  -18.4870
            6   C1x C    23.3930  -18.5162
            7   C1a C    24.5524  -17.8171
            8   C1x C    22.2220  -20.5786
            9   C2b C    23.4223  -22.6234
            10  C1x C    26.9352  -19.1454
            11  C1c C    25.7467  -17.1180
            12  C1x C    22.2104  -19.2094
            13  C2b C    22.2337  -23.3109
            14  C2b C    26.9293  -16.4246
            15  C1a C    24.5466  -16.4246
            16  C2y C    21.0453  -22.6351
            17  C2b C    28.1236  -17.1180
            18  C1x C    21.0394  -21.2602
            19  C1x C    19.8568  -23.3168
            20  C1c C    29.3063  -16.4246
            21  C1y C    19.8568  -20.5727
            22  C1y C    18.6684  -22.6351
            23  C1d C    30.4948  -17.1180
            24  C1a C    29.2946  -15.0556
            25  C1x C    18.6684  -21.2602
            26  O1a O    19.8451  -19.1978
            27  O1a O    17.4798  -23.3168
            28  C1a C    31.6775  -16.4246
            29  C1a C    30.4889  -18.4870
            30  O1a O    31.6775  -17.8055
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 2
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1
            29   23  30 1
            30    5  10 1
            31    8  12 1
            32   22  25 1


entry: C08129
name: --- - Calcium carbonate - Precipitated calcium carbonate
formula: CO3. Ca
kcf:
ATOM        5
            1   C6a C    15.2438  -14.4029
            2   O6a O    15.2438  -13.0054
            3   O0  O    14.0268  -15.1016 #-
            4   O0  O    16.4492  -15.1133 #-
            5   Z   Ca   18.8366  -15.5326 #2+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1


entry: C08130
name: --- - Calcium chloride anhydrous
formula: CaCl2
kcf:
ATOM        3
            1   Z   Ca    0.0000    0.0000
            2   X   Cl   -0.8276    0.0034
            3   X   Cl    0.8276    0.0000
BOND        2
            1     1   2 1
            2     1   3 1


entry: C08135
name: --- - Dibasic calcium phosphate dihydrate - Dibasic calcium phosphate
formula: HPO4. 2H2O. Ca
kcf:
ATOM        8
            1   P1b P    21.3500  -15.4700
            2   O3b O    21.3500  -14.0700
            3   O0  O    21.3500  -16.8700 #-
            4   O0  O    22.7966  -15.4700 #-
            5   O1c O    19.9966  -15.4700
            6   Z   Ca   24.9900  -15.5400 #2+
            7   O0  O    29.9600  -15.5400
            8   O0  O    29.9600  -15.5400
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2


entry: C08136
name: --- - Tricalcium phosphate - Calcium phosphate tribasic - Synthos
formula: 2PO4. 3Ca
kcf:
ATOM        13
            1   P1b P    -0.5966    1.5897
            2   O3b O    -0.6034    2.4138
            3   O0  O    -1.4241    1.5931 #-
            4   O0  O     0.2276    1.5897 #-
            5   O0  O    -0.6034    0.7655 #-
            6   P1b P    -0.6897   -1.7207
            7   O3b O    -0.6931   -0.8966
            8   O0  O    -1.5138   -1.7172 #-
            9   O0  O     0.1345   -1.7207 #-
            10  O0  O    -0.6931   -2.5483 #-
            11  Z   Ca    2.2483    1.8862 #2+
            12  Z   Ca    2.0828    0.1310 #2+
            13  Z   Ca    2.1241   -1.3690 #2+
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     6   8 1
            7     6   9 1
            8     6  10 1


entry: C08141
name: --- - Tiludronic acid - Tiludronate
formula: C7H9ClO6P2S
kcf:
ATOM        17
            1   P1b P    -1.5310    0.9310
            2   C1c C    -0.5586    0.9310
            3   O1c O    -1.5345    0.1586
            4   O1c O    -2.3000    0.9345
            5   O3b O    -1.5345    1.7000
            6   P1b P     0.4931    0.9310
            7   S2a S    -0.5621    0.1172
            8   O1c O     1.2655    0.9310
            9   O1c O     0.4862    0.1138
            10  O3b O     0.4897    1.7000
            11  C8y C     0.0172   -0.4621
            12  C8x C    -0.1966   -1.2483
            13  C8x C     0.8069   -0.2517
            14  C8x C     0.3759   -1.8276
            15  C8x C     1.3828   -0.8345
            16  C8y C     1.1655   -1.6207
            17  X   Cl    1.7345   -2.1966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16   16  17 1
            17   15  16 1


entry: C08142
name: --- - Sodium fluoride
formula: Na. F
kcf:
ATOM        2
            1   Z   Na   25.7938  -18.1586 #+
            2   X   F    28.1062  -18.1714 #-
BOND        0


entry: C08145
name: --- - Diethylstilbestrol diphosphate - Fosfestrol - Diethylstilbestrol bisphosphate
formula: C18H22O8P2
kcf:
ATOM        28
            1   C2c C    28.2459  -14.3386
            2   C2c C    28.2576  -15.7316
            3   C8y C    27.0277  -13.6450
            4   C1b C    29.4583  -13.6334
            5   C8y C    29.4699  -16.4311
            6   C1b C    27.0509  -16.4311
            7   C8x C    25.8153  -14.3386
            8   C8x C    27.0277  -12.2401
            9   C1a C    30.6709  -14.3269
            10  C8x C    29.4699  -17.8301
            11  C8x C    30.6825  -15.7259
            12  C1a C    25.8386  -15.7375
            13  C8x C    24.6028  -13.6450
            14  C8x C    25.8153  -11.5348
            15  C8x C    30.6883  -18.5296
            16  C8x C    31.9008  -16.4253
            17  C8y C    24.6028  -12.2401
            18  C8y C    31.9008  -17.8243
            19  O2b O    23.3844  -11.5348
            20  O2b O    33.1131  -18.5296
            21  P1b P    22.1721  -12.2284
            22  P1b P    34.3139  -17.8243
            23  O3b O    20.9607  -12.9278
            24  O1c O    21.4803  -11.0247
            25  O1c O    22.8744  -13.4504
            26  O3b O    35.5254  -17.1249
            27  O1c O    33.6227  -16.6367
            28  O1c O    35.0299  -19.0545
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   14  17 1
            23   16  18 1
            24   21  23 2
            25   21  24 1
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   22  28 1


entry: C08146
name: --- - Linezolid
formula: C16H20FN3O4
kcf:
ATOM        24
            1   N1y N    25.8826  -17.8615
            2   C8y C    24.6458  -18.5267
            3   C1x C    27.1427  -18.4741
            4   C7x C    26.0692  -16.4789
            5   C8x C    24.6107  -19.9267
            6   C8x C    23.4557  -17.7857
            7   C1y C    28.1053  -17.4707
            8   O7x O    27.4403  -16.2397
            9   O7x O    25.0484  -15.4989
            10  C8y C    23.3683  -20.5860
            11  C8x C    22.2189  -18.4507
            12  C1b C    29.3187  -18.1591
            13  C8y C    22.1781  -19.8509
            14  X   F    23.3973  -21.9861
            15  N1b N    30.5263  -17.4590
            16  N1y N    20.9471  -20.5102
            17  C5a C    31.7397  -18.1533
            18  C1x C    19.7629  -19.7751
            19  C1x C    20.9121  -21.9101
            20  C1a C    32.9473  -17.4533
            21  O5a O    31.7397  -19.5533
            22  C1x C    18.5262  -20.4342
            23  C1x C    19.6754  -22.5811
            24  O2x O    18.5554  -21.8344
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   22  24 1
            24    7   8 1
            25   11  13 2
            26   23  24 1


entry: C08148
name: --- - Hydroxyprogesterone caproate - Primolut depot - 17alpha-Caproyloxypregn-4-ene-3,20-dione
formula: C27H40O4
kcf:
ATOM        31
            1   C1x C    22.9600  -15.8900
            2   C5x C    22.9600  -17.2900
            3   C2x C    24.1500  -17.9200
            4   C2y C    25.3400  -17.2900
            5   C1z C    25.3400  -15.8900
            6   C1x C    24.1500  -15.1900
            7   C1x C    26.5300  -17.9200
            8   C1x C    27.7900  -17.2900
            9   C1y C    27.7900  -15.8900
            10  C1y C    26.5300  -15.1900
            11  C1y C    28.9800  -15.1900
            12  C1z C    28.9800  -13.7900
            13  C1x C    27.7900  -13.0900
            14  C1x C    26.5300  -13.7900
            15  C1x C    30.3100  -15.6100
            16  C1x C    31.0800  -14.4900
            17  C1z C    30.3100  -13.3700
            18  O5x O    21.7700  -17.9200
            19  C1a C    25.3400  -14.4900
            20  C1a C    28.9800  -12.3900
            21  C5a C    30.3100  -11.6200
            22  C1a C    31.5000  -10.9200
            23  O5a O    29.1200  -10.9200
            24  O7a O    31.6400  -13.0200
            25  C7a C    32.8300  -13.7200
            26  C1b C    34.0200  -13.0200
            27  O7a O    32.8300  -15.1200
            28  C1b C    35.2800  -13.7200
            29  C1b C    36.4000  -13.0200
            30  C1b C    37.6600  -13.7200
            31  C1a C    38.8500  -13.0200
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   21  22 1
            25   21  23 2
            26   17  21 1 #Up
            27   17  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1


entry: C08149
name: --- - Levonorgestrel
formula: C21H28O2
kcf:
ATOM        23
            1   C1z C    27.4754  -18.0074
            2   C1y C    27.5278  -19.3726
            3   C1z C    28.6597  -17.3306
            4   C1x C    26.2967  -17.3130
            5   C1b C    27.4637  -16.6421
            6   C1y C    26.2734  -20.0494
            7   C1x C    29.8208  -19.3958
            8   C1x C    29.8382  -18.0306
            9   C3b C    29.8382  -16.6479
            10  O1a O    28.6772  -15.7611
            11  C1x C    25.1066  -17.9898
            12  C1a C    26.2734  -15.9537
            13  C1y C    25.0949  -19.3550
            14  C1x C    26.2734  -21.4145
            15  C3a C    31.0109  -15.9537
            16  C1y C    23.9046  -20.0378
            17  C1x C    25.0832  -22.0915
            18  C2y C    23.8988  -21.4030
            19  C1x C    22.7319  -19.3493
            20  C2x C    22.7319  -22.0856
            21  C1x C    21.5358  -20.0378
            22  C5x C    21.5358  -21.4030
            23  O5x O    20.3457  -22.0798
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    9  15 3
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   11  13 1
            25   17  18 1
            26   21  22 1


entry: C08150
formula: C24H34O4
name:
--- 
- Medroxyprogesterone acetate
- 6-alpha-Methyl-17-alpha-acetoxyprogesterone
- 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate

kcf:
ATOM        28
            1   C1z C    28.1133  -17.0474
            2   C1z C    26.9252  -17.7172
            3   C1x C    29.2900  -17.7348
            4   O7a O    29.2900  -16.3485
            5   C5a C    28.1718  -15.6728
            6   C1y C    26.9192  -19.0861
            7   C1x C    25.7544  -17.0299
            8   C1a C    26.9078  -16.3485
            9   C1x C    29.2843  -19.0978
            10  C7a C    30.4782  -17.0299
            11  C1a C    26.9019  -14.9796
            12  O5a O    29.3543  -14.9738
            13  C1y C    25.7311  -19.7675
            14  C1x C    24.5603  -17.6998
            15  C1a C    31.6606  -16.3426
            16  O7a O    30.4724  -18.4045
            17  C1y C    24.5487  -19.0685
            18  C1x C    25.7311  -21.1364
            19  C1z C    23.3603  -19.7559
            20  C1y C    24.5370  -21.8238
            21  C2y C    23.3546  -21.1248
            22  C1x C    22.1781  -19.0628
            23  C1a C    23.3488  -18.3812
            24  C1a C    24.5253  -23.1868
            25  C2x C    22.1781  -21.8178
            26  C1x C    20.9840  -19.7559
            27  C5x C    20.9840  -21.1248
            28  O5x O    19.7957  -21.8062
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1


entry: C08151
name: --- - Megestrol acetate
formula: C24H32O4
kcf:
ATOM        28
            1   C1z C    28.1137  -17.0472
            2   C1z C    26.9253  -17.7170
            3   C1x C    29.2906  -17.7287
            4   O7a O    29.2906  -16.3538
            5   C5a C    28.1722  -15.6723
            6   C1y C    26.9837  -19.0862
            7   C1x C    25.7544  -17.0296
            8   C1a C    26.9779  -16.3481
            9   C1x C    29.2789  -19.0978
            10  C7a C    30.4789  -17.0355
            11  C1a C    26.9020  -14.9789
            12  O5a O    29.2848  -14.9732
            13  C1y C    25.7311  -19.7677
            14  C1x C    24.5601  -17.6996
            15  C1a C    31.6616  -16.3481
            16  O7a O    30.4732  -18.4104
            17  C1y C    24.5484  -19.0686
            18  C2x C    25.7311  -21.1368
            19  C1z C    23.3599  -19.7503
            20  C2y C    24.5368  -21.8184
            21  C2y C    23.3542  -21.1252
            22  C1x C    22.1774  -19.0629
            23  C1a C    23.3484  -18.3812
            24  C1a C    24.5951  -23.1875
            25  C2x C    22.1774  -21.8184
            26  C1x C    20.9832  -19.7503
            27  C5x C    20.9832  -21.1252
            28  O5x O    19.7946  -21.8067
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1


entry: C08152
name: --- - Norethindrone acetate - Norethisterone acetate
formula: C22H28O3
kcf:
ATOM        25
            1   C1z C    26.8820  -17.0674
            2   C1z C    28.0682  -16.3895
            3   C1y C    26.8705  -18.4405
            4   C1x C    25.7075  -16.3836
            5   C1a C    26.8762  -15.7000
            6   C1x C    29.2545  -17.0791
            7   O7a O    28.0567  -15.0162
            8   C3b C    29.2487  -15.7000
            9   C1y C    25.6842  -19.1184
            10  C1x C    29.2429  -18.3822
            11  C1x C    24.5155  -17.0557
            12  C7a C    28.0567  -13.6548
            13  C3a C    30.4292  -15.0105
            14  C1y C    24.5038  -18.4231
            15  C1x C    25.6842  -20.4917
            16  C1a C    29.2429  -12.9710
            17  O7a O    26.8762  -12.9769
            18  C1y C    23.3175  -19.1009
            19  C1x C    24.4921  -21.1696
            20  C2y C    23.3118  -20.4800
            21  C1x C    22.1371  -18.4172
            22  C2x C    22.1371  -21.1636
            23  C1x C    20.9508  -19.1009
            24  C5x C    20.9508  -20.4800
            25  O5x O    19.7588  -21.1579
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    7  12 1
            12    8  13 3
            13    9  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 2
            25    6  10 1
            26   11  14 1
            27   19  20 1
            28   23  24 1


entry: C08153
name: --- - Norgestrel
formula: C21H28O2
kcf:
ATOM        23
            1   C1z C    26.8454  -15.9774
            2   C1y C    26.8978  -17.3426
            3   C1z C    28.0297  -15.3006
            4   C1x C    25.6667  -15.2830
            5   C1b C    26.8337  -14.6121
            6   C1y C    25.6434  -18.0194
            7   C1x C    29.1908  -17.3658
            8   C1x C    29.2082  -16.0006
            9   C3b C    29.2082  -14.6179
            10  O1a O    28.0472  -13.6611
            11  C1x C    24.4066  -15.9598
            12  C1a C    25.6434  -13.9237
            13  C1y C    24.4649  -17.3250
            14  C1x C    25.6434  -19.3845
            15  C3a C    30.3809  -13.9237
            16  C1y C    23.2746  -18.0078
            17  C1x C    24.4532  -20.0615
            18  C2y C    23.2688  -19.3730
            19  C1x C    22.1019  -17.3193
            20  C2x C    22.1019  -20.0556
            21  C1x C    20.9058  -18.0078
            22  C5x C    20.9058  -19.3730
            23  O5x O    19.7157  -20.0498
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    9  15 3
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   11  13 1
            25   17  18 1
            26   21  22 1


entry: C08154
name: --- - Nandrolone decanoate
formula: C28H44O3
kcf:
ATOM        31
            1   C1y C    22.1423  -18.4228
            2   C1y C    20.9571  -19.1059
            3   C1z C    22.1480  -17.0450
            4   C1x C    24.6000  -18.4345
            5   C1y C    19.7720  -18.4053
            6   C1x C    20.9571  -20.4778
            7   C1y C    23.3508  -16.3677
            8   C1x C    20.9805  -16.3620
            9   C1a C    22.1423  -15.6671
            10  C1x C    24.5359  -17.0566
            11  C1y C    18.5809  -19.0883
            12  C1x C    19.7137  -17.0333
            13  C1x C    19.7603  -21.1550
            14  O7a O    23.3391  -14.9899
            15  C2y C    18.5751  -20.4661
            16  C1x C    17.3900  -18.3994
            17  C7a C    24.5243  -14.2952
            18  C2x C    17.3900  -21.1493
            19  C1x C    16.1989  -19.0883
            20  C1b C    25.7152  -14.9782
            21  O7a O    24.5183  -12.9232
            22  C5x C    16.1989  -20.4661
            23  C1b C    26.9003  -14.2893
            24  O5x O    15.0021  -21.1434
            25  C1b C    28.0855  -14.9725
            26  C1b C    29.2765  -14.2836
            27  C1b C    30.4617  -14.9665
            28  C1b C    31.6526  -14.2776
            29  C1b C    32.8377  -14.9608
            30  C1b C    34.0346  -14.2660
            31  C1a C    35.2197  -14.9549
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    7  10 1
            32    8  12 1
            33   13  15 1
            34   19  22 1


entry: C08155
name: --- - Nandrolone phenpropionate - Nandrolone phenylpropionate
formula: C27H34O3
kcf:
ATOM        30
            1   C1y C    24.4870  -18.4243
            2   C1y C    23.3056  -19.1144
            3   C1z C    24.5044  -17.0325
            4   C1x C    26.8963  -18.3778
            5   C1y C    22.1419  -18.4067
            6   C1x C    23.3056  -20.5062
            7   C1y C    25.7209  -16.3542
            8   C1x C    23.3290  -16.3367
            9   C1a C    24.4870  -15.6407
            10  C1x C    26.9138  -17.0559
            11  C1y C    20.9547  -19.1027
            12  C1x C    22.1478  -17.0208
            13  C1x C    22.1302  -21.1963
            14  O7a O    25.7092  -14.9800
            15  C2y C    20.9490  -20.4945
            16  C1x C    19.7735  -18.4009
            17  C7a C    26.8904  -14.2840
            18  C2x C    19.7735  -21.1904
            19  C1x C    18.5864  -19.1027
            20  C1b C    28.0601  -14.9566
            21  O7a O    26.8846  -12.8921
            22  C5x C    18.5864  -20.4945
            23  C1b C    29.2472  -14.2782
            24  O5x O    17.3993  -21.1846
            25  C8y C    30.4226  -14.9683
            26  C8x C    30.4167  -16.3308
            27  C8x C    31.6097  -14.2899
            28  C8x C    31.5980  -17.0034
            29  C8x C    32.7735  -14.9857
            30  C8x C    32.7792  -16.3425
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30    7  10 1
            31    8  12 1
            32   13  15 1
            33   19  22 1
            34   29  30 1


entry: C08156
name: --- - Testosterone cypionate
formula: C27H40O3
kcf:
ATOM        30
            1   C1y C    23.2707  -19.9890
            2   C1y C    22.0877  -19.2897
            3   C1y C    24.4710  -19.3130
            4   C1x C    23.2707  -21.3585
            5   C1z C    20.8989  -19.9716
            6   C1x C    22.0992  -17.9204
            7   C1z C    24.4710  -17.9378
            8   C1x C    26.8485  -19.3130
            9   C1x C    22.0761  -22.0344
            10  C2y C    20.9631  -21.3468
            11  C1x C    19.7102  -19.2839
            12  C1a C    20.9572  -18.6022
            13  C1x C    23.2938  -17.2503
            14  C1y C    25.6597  -17.2561
            15  C1a C    24.4536  -16.5568
            16  C1x C    26.8485  -17.9378
            17  C2x C    19.7102  -22.0285
            18  C1x C    18.5214  -19.9716
            19  O7a O    25.7182  -15.8808
            20  C5x C    18.5214  -21.3468
            21  C7a C    26.8369  -15.1874
            22  O5x O    17.3210  -22.0228
            23  C1b C    28.0198  -15.8751
            24  O7a O    26.8311  -13.8180
            25  C1b C    29.2085  -15.1815
            26  C1y C    30.3857  -15.8692
            27  C1x C    30.7411  -17.2561
            28  C1x C    31.5336  -15.1232
            29  C1x C    32.1046  -17.2618
            30  C1x C    32.5942  -15.9798
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  13 1
            31    9  10 1
            32   14  16 1
            33   18  20 1
            34   29  30 1


entry: C08157
name: --- - Testosterone enanthate
formula: C26H40O3
kcf:
ATOM        29
            1   C1y C    22.5678  -19.9875
            2   C1y C    21.3800  -19.3263
            3   C1y C    23.7963  -19.3146
            4   C1x C    22.5736  -21.3450
            5   C1z C    20.2156  -20.0050
            6   C1x C    21.3742  -17.9747
            7   C1z C    23.7849  -17.9688
            8   C1x C    26.0960  -19.3146
            9   C1x C    21.3974  -22.0412
            10  C2y C    20.2331  -21.3625
            11  C1x C    19.0452  -19.3380
            12  C1a C    20.2096  -18.6592
            13  C1x C    22.5444  -17.2960
            14  C1y C    24.8965  -17.2726
            15  C1a C    23.7731  -16.5528
            16  C1x C    26.0786  -17.9571
            17  C2x C    19.0570  -22.0529
            18  C1x C    17.8693  -20.0167
            19  O7a O    24.8908  -15.8566
            20  C5x C    17.8752  -21.3742
            21  O5x O    16.6640  -22.0764
            22  C7a C    26.0916  -15.1570
            23  C1b C    27.3066  -15.8521
            24  O7a O    26.0860  -13.7662
            25  C1b C    28.4853  -15.1655
            26  C1b C    29.6927  -15.8566
            27  C1b C    30.8752  -15.1678
            28  C1b C    32.0807  -15.8579
            29  C1a C    33.2643  -15.1686
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1


entry: C08158
name: --- - Testosterone propionate
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C    23.7350  -19.3088
            2   C1y C    24.9083  -19.9976
            3   C1z C    22.5442  -19.9859
            4   C1x C    23.7466  -17.9427
            5   C1y C    26.0934  -19.3204
            6   C1x C    24.9083  -21.3696
            7   C2y C    22.5382  -21.3636
            8   C1x C    21.3591  -19.3030
            9   C1a C    22.5325  -18.6199
            10  C1x C    24.9317  -17.2715
            11  C1z C    26.1108  -17.9544
            12  C1x C    28.4634  -19.3497
            13  C1x C    23.7233  -22.0525
            14  C2x C    21.3591  -22.0467
            15  C1x C    20.1798  -19.9859
            16  C1y C    27.2958  -17.2832
            17  C1a C    26.1050  -16.5767
            18  C1x C    28.4809  -17.9778
            19  C5x C    20.1798  -21.3636
            20  O7a O    27.3075  -15.9112
            21  O5x O    18.9831  -22.0408
            22  C7a C    28.4926  -15.2283
            23  C1b C    29.6776  -15.9112
            24  O7a O    28.4809  -13.8623
            25  C1a C    30.8510  -15.2283
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25    7  13 1
            26   10  11 1
            27   15  19 1
            28   16  18 1


entry: C08159
name: --- - Anastrozole
formula: C17H19N5
kcf:
ATOM        22
            1   C8x C    22.0500  -14.7700
            2   C8y C    22.0500  -16.1700
            3   C8x C    23.2624  -16.8700
            4   C8y C    24.4749  -16.1700
            5   C8x C    24.4749  -14.7700
            6   C8y C    23.2624  -14.0700
            7   C1b C    23.2624  -12.6702
            8   N4y N    24.4580  -11.9798
            9   C1d C    20.8376  -16.8700
            10  C1d C    25.7060  -16.8810
            11  C3b C    26.9183  -17.5809
            12  C1a C    25.0067  -18.0918
            13  C1a C    26.4068  -15.6674
            14  N3a N    28.1308  -18.2809
            15  C3b C    19.6251  -17.5699
            16  C1a C    20.1434  -15.6673
            17  C1a C    21.5430  -18.0920
            18  N3a N    18.4127  -18.2699
            19  N5x N    25.7879  -12.4172
            20  C8x C    26.6135  -11.2866
            21  N5x N    25.7935  -10.1520
            22  C8x C    24.4609  -10.5813
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     6   7 1
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14   11  14 3
            15    9  15 1
            16    9  16 1
            17    9  17 1
            18   15  18 3
            19    8  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23    8  22 1


entry: C08160
name: --- - Bicalutamide
formula: C18H14F4N2O4S
kcf:
ATOM        29
            1   C8y C    21.9239  -17.8657
            2   C8y C    21.9239  -19.2711
            3   C8x C    23.1426  -17.1719
            4   C1d C    20.7226  -17.1660
            5   C8x C    23.1426  -19.9766
            6   C3b C    20.7052  -19.9649
            7   C8y C    24.3553  -17.8657
            8   X   F    19.5039  -16.4664
            9   X   F    21.4050  -15.9475
            10  X   F    20.0113  -18.3673
            11  C8x C    24.3553  -19.2711
            12  N3a N    19.4982  -20.6763
            13  N1b N    25.5624  -17.1719
            14  C5a C    26.7694  -17.8599
            15  C1d C    27.9765  -17.1603
            16  O5a O    26.7635  -19.2595
            17  C1b C    29.1892  -17.8540
            18  C1a C    27.9706  -15.7608
            19  S4a S    30.4021  -17.1543
            20  C8y C    31.6149  -17.8483
            21  O3c O    31.3934  -16.1574
            22  O3c O    29.6965  -15.9358
            23  O1a O    27.9765  -18.5606
            24  C8x C    31.6201  -19.2541
            25  C8x C    32.8355  -19.9497
            26  C8y C    34.0455  -19.2451
            27  C8x C    34.0403  -17.8393
            28  C8x C    32.8250  -17.1437
            29  X   F    35.2513  -19.9354
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 3
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22    7  11 2
            23   15  23 1 #Down
            24   20  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   20  28 1
            30   26  29 1


entry: C08162
name: --- - Exemestane
formula: C20H24O2
kcf:
ATOM        22
            1   C2x C    27.7906  -15.8215
            2   C5x C    27.7906  -17.2217
            3   C2x C    29.0031  -17.9218
            4   C2y C    30.2158  -17.2217
            5   C1z C    30.2158  -15.8215
            6   C2x C    29.0031  -15.1215
            7   C2y C    31.4283  -17.9218
            8   C1x C    32.6408  -17.2217
            9   C1y C    32.6408  -15.8215
            10  C1y C    31.4283  -15.1215
            11  C1y C    33.8535  -15.1215
            12  C1z C    33.8535  -13.7213
            13  C1x C    32.6408  -13.0212
            14  C1x C    31.4283  -13.7213
            15  C1x C    35.1851  -15.5541
            16  C1x C    36.0081  -14.4214
            17  C5x C    35.1851  -13.2887
            18  O5x O    26.5781  -17.9218
            19  O5x O    35.6165  -11.9610
            20  C1a C    30.2158  -14.4214
            21  C1a C    33.8535  -12.3212
            22  C2a C    31.4283  -19.3219
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25    7  22 2


entry: C08163
name: --- - Letrozole
formula: C17H11N5
kcf:
ATOM        22
            1   C1c C    25.6900  -19.1281
            2   C8y C    26.8966  -19.8333
            3   C8y C    24.4834  -19.8276
            4   N4y N    25.6957  -17.7232
            5   C8x C    26.8907  -21.2381
            6   C8x C    28.1149  -19.1338
            7   C8x C    24.4834  -21.2266
            8   C8x C    23.2710  -19.1222
            9   C8x C    24.5650  -16.9072
            10  N5x N    26.8326  -16.9072
            11  C8x C    28.1033  -21.9376
            12  C8x C    29.3273  -19.8450
            13  C8x C    23.2710  -21.9259
            14  C8x C    22.0527  -19.8276
            15  N5x N    25.0022  -15.5723
            16  C8x C    26.4069  -15.5723
            17  C8y C    29.3216  -21.2498
            18  C8y C    22.0527  -21.2266
            19  C3b C    30.5165  -21.9435
            20  C3b C    20.8402  -21.9202
            21  N3a N    31.7172  -22.6371
            22  N3a N    19.6394  -22.6430
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   13  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 3
            21   20  22 3
            22   12  17 1
            23   14  18 1
            24   15  16 1


entry: C08164
name: --- - Nilutamide
formula: C12H10F3N3O4
kcf:
ATOM        22
            1   N1y N    23.7534  -18.6491
            2   C8y C    24.9550  -17.9434
            3   C5x C    22.5867  -17.8907
            4   C5x C    23.3975  -20.0666
            5   C8x C    24.9550  -16.5434
            6   C8x C    26.1684  -18.6433
            7   C1z C    21.5077  -18.7658
            8   O5x O    22.5927  -16.4850
            9   N1x N    22.0035  -20.0665
            10  O5x O    24.4067  -20.9823
            11  C8y C    26.1684  -15.8375
            12  C8x C    27.3873  -17.9434
            13  C1a C    20.5218  -19.7574
            14  C1a C    20.2885  -18.0658
            15  C8y C    27.3873  -16.5434
            16  C1d C    26.1741  -14.4434
            17  N2b N    28.6007  -15.8375 #+
            18  X   F    26.1799  -13.0377
            19  X   F    24.7684  -14.4375
            20  X   F    27.5741  -14.4434
            21  O3a O    28.6590  -14.4375
            22  O0  O    29.8082  -16.5375 #-
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22    7   9 1
            23   12  15 1


entry: C08166
name: --- - Toremifene
formula: C26H28ClNO
kcf:
ATOM        29
            1   C2c C     0.8897   -0.4310
            2   C2c C     0.8966   -1.2448
            3   C8y C     0.1621    0.0000
            4   C8y C     1.6414    0.0069
            5   C8y C     0.1897   -1.6655
            6   C1b C     1.6138   -1.6655
            7   C8x C     0.1586    0.8138
            8   C8x C    -0.5414   -0.4138
            9   C8x C     1.6035    0.7931
            10  C8x C     2.3172   -0.4241
            11  C8x C    -0.5172   -1.2586
            12  C8x C     0.2000   -2.4759
            13  C1b C     1.6138   -2.4862
            14  C8x C    -0.5517    1.2241
            15  C8x C    -1.2621   -0.0241
            16  C8x C     2.3379    1.2276
            17  C8x C     3.0517    0.0069
            18  C8x C    -1.2207   -1.6724
            19  C8x C    -0.5000   -2.8897
            20  X   Cl    2.3241   -2.8931
            21  C8y C    -1.2586    0.8069
            22  C8x C     3.0621    0.8103
            23  C8x C    -1.2172   -2.4931
            24  O2a O    -2.0069    1.2069
            25  C1b C    -2.0172    2.0448
            26  C1b C    -2.7414    2.4517
            27  N1c N    -2.7621    3.2690
            28  C1a C    -3.4552    3.6724
            29  C1a C    -2.0103    3.7103
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   16  22 1
            22   18  23 2
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   15  21 2
            30   17  22 2
            31   19  23 1


entry: C08169
name: --- - Meloxicam
formula: C14H13N3O4S2
kcf:
ATOM        23
            1   C8y C    22.7685  -19.2675
            2   C8y C    22.7451  -20.6524
            3   C8y C    23.9782  -18.5896
            4   C8x C    21.5705  -18.5486
            5   S2x S    23.9314  -21.3594
            6   C8x C    21.5354  -21.3302
            7   C8y C    25.1644  -19.3025
            8   O1a O    24.0016  -17.1988
            9   C8x C    20.3609  -19.2381
            10  N4y N    25.1411  -20.6874
            11  O3c O    24.9890  -22.3470
            12  O3c O    22.7510  -22.4172
            13  C8x C    20.3434  -20.6290
            14  C5a C    26.3799  -18.6247
            15  C1a C    26.3448  -21.4004
            16  N1b N    27.5779  -19.3434
            17  O5a O    26.4033  -17.2338
            18  C8y C    28.7934  -18.6655
            19  N5x N    30.0557  -19.2498
            20  S2x S    28.9629  -17.2806
            21  C8x C    31.0023  -18.2330
            22  C8y C    30.3304  -17.0176
            23  C1a C    30.9088  -15.7495
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    7  10 1
            24    9  13 1
            25   21  22 2


entry: C08171
name: --- - Sodium thiosalicylate - 2-Mercapto-benzoic acid, monosodium salt
formula: C7H5O2S. Na
kcf:
ATOM        11
            1   C8y C    -0.3621    0.1862
            2   C8y C     0.3483   -0.2241
            3   C8x C    -1.0828   -0.2241
            4   C6a C    -0.3621    1.0172
            5   C8x C     0.3483   -1.0552
            6   S1a S     1.0690    0.1862
            7   C8x C    -1.0828   -1.0552
            8   O6a O    -1.0793    1.4345
            9   O0  O     0.3517    1.4310 #-
            10  C8x C    -0.3621   -1.4724
            11  Z   Na    2.2172   -0.2276 #+
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1


entry: C08173
name: --- - Cortisone acetate - Cortisyl
formula: C23H30O6
kcf:
ATOM        29
            1   C1x C    21.6356  -16.2048
            2   C5x C    21.6356  -17.5685
            3   C2x C    22.8165  -18.2503
            4   C2y C    23.9976  -17.5685
            5   C1z C    23.9976  -16.2048
            6   C1x C    22.8165  -15.5229
            7   C1x C    25.1785  -18.2503
            8   C1x C    26.3594  -17.5685
            9   C1y C    26.3594  -16.2048
            10  C1y C    25.1785  -15.5229
            11  C1y C    27.5405  -15.5229
            12  C1z C    27.5405  -14.1593
            13  C1x C    26.3594  -13.4774
            14  C5x C    25.1785  -14.1593
            15  C1x C    29.9024  -15.5229
            16  C1x C    29.9024  -14.1593
            17  C1z C    28.7214  -13.4774
            18  C1a C    23.9976  -14.8411
            19  C1a C    27.5405  -12.7956
            20  C5a C    28.7214  -11.7729
            21  O5x O    20.4546  -18.2503
            22  O5x O    23.9995  -13.4786
            23  C1b C    29.9064  -11.0888
            24  O5a O    27.5444  -11.0933
            25  O1a O    29.9024  -12.7956
            26  O7a O    31.0728  -11.7623
            27  C7a C    32.2283  -11.0952
            28  C1a C    33.3892  -11.7656
            29  O7a O    32.2285   -9.7275
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2


entry: C08174
name: --- - Dexamethasone acetate anhydrous
formula: C24H31FO6
kcf:
ATOM        31
            1   C2x C    23.2352  -17.2420
            2   C5x C    23.2352  -18.5987
            3   C2x C    24.4101  -19.2771
            4   C2y C    25.5850  -18.5987
            5   C1z C    25.5850  -17.2420
            6   C2x C    24.4101  -16.5637
            7   C1x C    26.7600  -19.2771
            8   C1x C    27.9348  -18.5987
            9   C1y C    27.9348  -17.2420
            10  C1z C    26.7600  -16.5637
            11  C1y C    29.1098  -16.5637
            12  C1z C    29.1098  -15.2070
            13  C1x C    27.9348  -14.5287
            14  C1y C    26.7600  -15.2070
            15  C1x C    31.4596  -16.5637
            16  C1y C    31.4596  -15.2070
            17  C1z C    30.2847  -14.5287
            18  C1a C    25.5850  -15.8853
            19  O1a O    25.5870  -14.5299
            20  C1a C    29.1098  -13.8504
            21  C1a C    32.6220  -14.5358
            22  C5a C    30.2847  -12.8329
            23  X   F    26.7600  -17.9203
            24  O1a O    31.4596  -13.6410
            25  O5x O    22.0604  -19.2771
            26  O5a O    31.4636  -12.1523
            27  C1b C    29.1137  -12.1568
            28  O7a O    27.9572  -12.8247
            29  C7a C    26.7620  -12.1344
            30  C1a C    25.5400  -12.8400
            31  O7a O    26.7628  -10.7061
BOND        34
            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    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2


entry: C08176
name: --- - Hydrocortisone cypionate
formula: C29H42O6
kcf:
ATOM        35
            1   C1x C    22.6100  -16.5900
            2   C5x C    22.6100  -17.9900
            3   C2x C    23.8000  -18.6900
            4   C2y C    24.9900  -17.9900
            5   C1z C    24.9900  -16.5900
            6   C1x C    23.8000  -15.8900
            7   C1x C    26.1800  -18.6900
            8   C1x C    27.4400  -17.9900
            9   C1y C    27.4400  -16.5900
            10  C1y C    26.1800  -15.8900
            11  C1y C    28.6300  -15.8900
            12  C1z C    28.6300  -14.4900
            13  C1x C    27.4400  -13.7900
            14  C1y C    26.1800  -14.4900
            15  C1x C    29.9600  -16.3100
            16  C1x C    30.7300  -15.1900
            17  C1z C    29.9600  -14.0700
            18  O5x O    21.4200  -18.6900
            19  C1a C    24.9900  -15.1900
            20  O1a O    24.9900  -13.7900
            21  C1a C    28.6300  -13.0900
            22  C5a C    29.9600  -12.3200
            23  C1b C    31.1500  -11.6200
            24  O5a O    28.7700  -11.6200
            25  O7a O    32.3400  -12.3200
            26  O1a O    31.2900  -13.7200
            27  C7a C    33.5300  -11.6200
            28  C1b C    34.7200  -12.3200
            29  O7a O    33.5300  -10.2200
            30  C1b C    35.9100  -11.6200
            31  C1y C    37.1000  -12.3200
            32  C1x C    37.1000  -13.7200
            33  C1x C    38.4300  -14.1400
            34  C1x C    39.2700  -13.0200
            35  C1x C    38.4300  -11.9000
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   17  22 1 #Up
            29   17  26 1 #Down
            30   25  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   31  35 1


entry: C08178
name: --- - Hydrocortisone sodium succinate
formula: C25H33O8. Na
kcf:
ATOM        34
            1   C1x C    23.0874  -16.5815
            2   C5x C    23.0874  -17.9808
            3   C2x C    24.2768  -18.6804
            4   C2y C    25.4662  -17.9808
            5   C1z C    25.4662  -16.5815
            6   C1x C    24.2768  -15.8819
            7   C1x C    26.6556  -18.6804
            8   C1x C    27.9149  -17.9808
            9   C1y C    27.9149  -16.5815
            10  C1y C    26.6556  -15.8819
            11  C1y C    29.1043  -15.8819
            12  C1z C    29.1043  -14.4826
            13  C1x C    27.9149  -13.7829
            14  C1y C    26.6556  -14.4826
            15  C1x C    30.4336  -16.3016
            16  C1x C    31.2033  -15.1822
            17  C1z C    30.4336  -14.0628
            18  O5x O    21.8980  -18.6804
            19  C1a C    25.4662  -15.1822
            20  O1a O    25.4662  -13.7829
            21  C1a C    29.1043  -13.0833
            22  C5a C    30.4336  -12.3137
            23  C1b C    31.6230  -11.6140
            24  O5a O    29.2442  -11.6140
            25  O7a O    32.8124  -12.3137
            26  O1a O    31.7630  -13.7130
            27  C7a C    34.0018  -11.6140
            28  C1b C    35.1912  -12.3137
            29  O7a O    34.0018  -10.2147
            30  C1b C    36.3806  -11.6140
            31  C6a C    37.5700  -12.3137
            32  O0  O    38.7875  -11.6239 #-
            33  O6a O    37.5586  -13.7130
            34  Z   Na   38.6400  -10.2200 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   17  22 1 #Up
            29   17  26 1 #Down
            30   25  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2


entry: C08179
formula: C24H32O6
name:
--- 
- Methylprednisolone acetate
- 6alpha-Methylprednisolone 21-acetate
- 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate
- M-Predrol

kcf:
ATOM        30
            1   C1y C    -0.1966   -0.8586
            2   C1y C     0.4931   -0.4552
            3   C1y C    -0.9000   -0.4586
            4   C1x C    -0.1966   -1.6586
            5   C1z C     0.4862    0.3517
            6   C1x C     1.8897   -0.4414
            7   C1z C    -1.5828   -0.8621
            8   C1y C    -0.9034    0.3379
            9   C1y C    -0.8897   -2.0655
            10  C1z C     1.1793    0.7621
            11  C1x C    -0.2034    0.7448
            12  C1a C     0.2793    1.1241
            13  C1x C     1.8759    0.3655
            14  C2y C    -1.5759   -1.6655
            15  C2x C    -2.2828   -0.4655
            16  C1a C    -1.7931   -0.0897
            17  O1a O    -1.6310    0.7517
            18  C1a C    -0.8966   -2.8655
            19  C5a C     1.1690    1.5690
            20  O1a O     1.9483    0.9724
            21  C2x C    -2.2759   -2.0759
            22  C2x C    -2.9828   -0.8690
            23  C1b C     1.9069    1.9586
            24  O5a O     0.4483    1.9862
            25  C5x C    -2.9966   -1.7138
            26  O7a O     2.6138    1.5138
            27  O5x O    -3.6966   -2.0966
            28  C7a C     3.3310    1.9310
            29  C1a C     4.0483    1.5138
            30  O7a O     3.3276    2.7655
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1 #Up
            17    9  18 1 #Down
            18   10  19 1 #Up
            19   10  20 1 #Down
            20   14  21 2
            21   15  22 2
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   23  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30    8  11 1
            31    9  14 1
            32   10  13 1
            33   22  25 1


entry: C08180
name: --- - Prednisolone acetate - Prednisolone 21-acetate - Pricortin
formula: C23H30O6
kcf:
ATOM        29
            1   C1z C    23.6350  -18.3898
            2   C1y C    23.6526  -19.7371
            3   C1z C    24.8007  -17.6929
            4   C1x C    22.4753  -17.7220
            5   C1y C    22.4869  -20.4226
            6   C1x C    25.9954  -19.7723
            7   C1x C    25.9780  -18.3546
            8   C5a C    24.7893  -16.0584
            9   O1a O    26.1011  -17.3355
            10  C1y C    21.2861  -18.4075
            11  C1y C    21.2919  -19.7489
            12  C1x C    22.4869  -21.7815
            13  C1b C    25.9492  -15.3788
            14  O5a O    23.6178  -15.3788
            15  O1a O    20.1145  -17.7220
            16  C1z C    20.1379  -20.4284
            17  C1x C    21.3096  -22.4669
            18  O7a O    27.1265  -16.0409
            19  C2y C    20.1493  -21.7933
            20  C2x C    18.9605  -19.7606
            21  C7a C    28.2922  -15.3554
            22  C2x C    18.9722  -22.4845
            23  C2x C    17.7832  -20.4401
            24  C1a C    29.4696  -16.0174
            25  O7a O    28.2865  -14.0023
            26  C5x C    17.7537  -21.8752
            27  O5x O    16.5706  -22.5195
            28  C1a C    23.6350  -16.9833
            29  C1a C    20.1379  -19.0219
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   26  27 2
            27    6   7 1
            28   10  11 1
            29   17  19 1
            30   23  26 1
            31    1  28 1 #Up
            32   16  29 1 #Up


entry: C08182
name: --- - Prednisolone tebutate - Prednisolone butyl acetete
formula: C27H38O6
kcf:
ATOM        33
            1   C2x C    16.4939  -20.5202
            2   C5x C    16.4939  -21.8810
            3   C2x C    17.6723  -22.5614
            4   C2y C    18.8508  -21.8810
            5   C1z C    18.8508  -20.5202
            6   C2x C    17.6723  -19.8397
            7   C1x C    20.0293  -22.5614
            8   C1x C    21.2078  -21.8810
            9   C1y C    21.2078  -20.5202
            10  C1y C    20.0293  -19.8397
            11  C1y C    22.3864  -19.8397
            12  C1z C    22.3864  -18.4789
            13  C1x C    21.2078  -17.7985
            14  C1y C    20.0293  -18.4789
            15  C1x C    24.7433  -19.8397
            16  C1x C    24.7433  -18.4789
            17  C1z C    23.5649  -17.7985
            18  O5x O    15.3154  -22.5614
            19  C1a C    18.8508  -19.1593
            20  O1a O    18.8528  -17.7997
            21  C1a C    22.3864  -17.1181
            22  C5a C    23.5649  -16.0938
            23  O1a O    24.7433  -17.1181
            24  C1b C    24.7473  -15.4112
            25  O5a O    22.3903  -15.4156
            26  O7a O    25.9113  -16.0833
            27  C7a C    27.1448  -15.3708
            28  C1b C    28.3553  -16.0693
            29  O7a O    27.1443  -13.9924
            30  C1d C    29.5320  -15.3896
            31  C1a C    30.7261  -16.0789
            32  C1a C    29.5317  -13.9926
            33  C1a C    29.5320  -16.7874
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1


entry: C08183
name: --- - Triamcinolone acetonide
formula: C24H31FO6
kcf:
ATOM        31
            1   C2x C    20.2436  -19.6422
            2   C5x C    20.2436  -21.0141
            3   C2x C    21.4315  -21.7000
            4   C2y C    22.6197  -21.0141
            5   C1z C    22.6197  -19.6422
            6   C2x C    21.4315  -18.9564
            7   C1x C    23.8076  -21.7000
            8   C1x C    24.9956  -21.0141
            9   C1y C    24.9956  -19.6422
            10  C1z C    23.8076  -18.9564
            11  C1y C    26.1837  -18.9564
            12  C1z C    26.1837  -17.5846
            13  C1x C    24.9956  -16.8986
            14  C1y C    23.8076  -17.5846
            15  O5x O    19.0556  -21.7000
            16  C1a C    22.6197  -18.2707
            17  O1a O    22.6216  -16.8999
            18  C1a C    26.1837  -16.2128
            19  X   F    23.8076  -20.3282
            20  C1x C    27.4884  -19.3803
            21  C1y C    28.2948  -18.2705
            22  C1z C    27.4884  -17.1607
            23  C5a C    27.3717  -14.9095
            24  O5a O    28.5637  -14.2214
            25  C1b C    26.1876  -14.2259
            26  O2x O    29.5996  -17.8465
            27  C1z C    29.5996  -16.4746
            28  O2x O    28.2948  -16.0508
            29  O1a O    24.9618  -14.9340
            30  C1a C    30.8391  -17.1903
            31  C1a C    30.3153  -15.2351
BOND        35
            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    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   23  24 2
            27   23  25 1
            28   22  23 1 #Up
            29   26  27 1
            30   27  28 1
            31   22  28 1 #Down
            32   21  26 1 #Down
            33   25  29 1
            34   27  30 1
            35   27  31 1


entry: C08184
name: --- - Triamcinolone diacetate
formula: C25H31FO8
kcf:
ATOM        34
            1   C2x C    19.6823  -20.3362
            2   C5x C    19.6823  -21.7074
            3   C2x C    20.8696  -22.3929
            4   C2y C    22.0572  -21.7074
            5   C1z C    22.0572  -20.3362
            6   C2x C    20.8696  -19.6506
            7   C1x C    23.2445  -22.3929
            8   C1x C    24.4319  -21.7074
            9   C1y C    24.4319  -20.3362
            10  C1z C    23.2445  -19.6506
            11  C1y C    25.6194  -19.6506
            12  C1z C    25.6194  -18.2796
            13  C1x C    24.4319  -17.5939
            14  C1y C    23.2445  -18.2796
            15  O5x O    18.4950  -22.3929
            16  C1a C    22.0572  -18.9653
            17  O1a O    22.0591  -17.5952
            18  C1a C    25.6194  -16.9084
            19  X   F    23.2445  -21.0219
            20  C1x C    26.9235  -20.0743
            21  C1y C    27.7296  -18.9651
            22  C1z C    26.9235  -17.8559
            23  C5a C    26.8068  -15.6058
            24  O5a O    27.9982  -14.9180
            25  C1b C    25.6233  -14.9225
            26  O7a O    29.0336  -18.5414
            27  O1a O    27.7296  -16.7465
            28  O7a O    24.3981  -15.6303
            29  C7a C    23.1915  -14.9338
            30  O7a O    23.1918  -13.5045
            31  C7a C    30.2453  -19.2410
            32  C1a C    31.4571  -18.5414
            33  O7a O    30.2454  -20.6425
            34  C1a C    21.9729  -15.6375
BOND        37
            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    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   23  24 2
            27   23  25 1
            28   22  23 1 #Up
            29   22  27 1 #Down
            30   21  26 1 #Down
            31   25  28 1
            32   28  29 1
            33   29  30 2
            34   26  31 1
            35   31  32 1
            36   31  33 2
            37   29  34 1


entry: C08185
name: --- - Triamcinolone hexacetonide
formula: C30H41FO7
kcf:
ATOM        38
            1   C2x C    20.2447  -20.3434
            2   C5x C    20.2447  -21.7154
            3   C2x C    21.4327  -22.4013
            4   C2y C    22.6210  -21.7154
            5   C1z C    22.6210  -20.3434
            6   C2x C    21.4327  -19.6575
            7   C1x C    23.8089  -22.4013
            8   C1x C    24.9970  -21.7154
            9   C1y C    24.9970  -20.3434
            10  C1z C    23.8089  -19.6575
            11  C1y C    26.1852  -19.6575
            12  C1z C    26.1852  -18.2857
            13  C1x C    24.9970  -17.5996
            14  C1y C    23.8089  -18.2857
            15  O5x O    19.0567  -22.4013
            16  C1a C    22.6210  -18.9718
            17  O1a O    22.6229  -17.6009
            18  C1a C    26.1852  -16.9137
            19  X   F    23.8089  -21.0295
            20  C1x C    27.4901  -20.0814
            21  C1y C    28.2966  -18.9716
            22  C1z C    27.4901  -17.8617
            23  C5a C    27.3733  -15.6103
            24  O5a O    28.5654  -14.9221
            25  C1b C    26.1891  -14.9266
            26  O2x O    29.6014  -18.5476
            27  C1z C    29.6014  -17.1756
            28  O2x O    28.2966  -16.7517
            29  O7a O    24.9632  -15.6348
            30  C1a C    30.8410  -17.8913
            31  C1a C    30.3172  -15.9360
            32  C7a C    23.7559  -14.9379
            33  C1b C    22.5349  -15.6434
            34  O7a O    23.7562  -13.5078
            35  C1d C    21.3377  -14.9531
            36  C1a C    20.1218  -15.6561
            37  C1a C    21.3370  -13.5775
            38  C1a C    21.3377  -16.3529
BOND        42
            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    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   23  24 2
            27   23  25 1
            28   22  23 1 #Up
            29   26  27 1
            30   27  28 1
            31   22  28 1 #Down
            32   21  26 1 #Down
            33   25  29 1
            34   27  30 1
            35   27  31 1
            36   29  32 1
            37   32  33 1
            38   32  34 2
            39   33  35 1
            40   35  36 1
            41   35  37 1
            42   35  38 1


entry: C08186
name: --- - Fludrocortisone acetate
formula: C23H31FO6
kcf:
ATOM        30
            1   C1x C    25.8445  -17.7776
            2   C5x C    25.8445  -19.1697
            3   C2x C    27.0501  -19.8658
            4   C2y C    28.2558  -19.1697
            5   C1z C    28.2558  -17.7776
            6   C1x C    27.0501  -17.0815
            7   C1x C    29.4614  -19.8658
            8   C1x C    30.6670  -19.1697
            9   C1y C    30.6670  -17.7776
            10  C1z C    29.4614  -17.0815
            11  C1y C    31.8727  -17.0815
            12  C1z C    31.8727  -15.6894
            13  C1x C    30.6670  -14.9933
            14  C1y C    29.4614  -15.6894
            15  C1x C    33.1967  -17.5117
            16  C1x C    34.0149  -16.3855
            17  C1z C    33.1967  -15.2592
            18  O5x O    24.6389  -19.8658
            19  C1a C    28.2558  -16.3855
            20  O1a O    28.2578  -14.9945
            21  C1a C    31.8727  -14.2973
            22  C5a C    33.1967  -13.5191
            23  X   F    29.4614  -18.4737
            24  O1a O    34.5414  -14.8989
            25  C1b C    34.4162  -12.8147
            26  O5a O    32.0160  -12.8375
            27  O7a O    35.6233  -13.5112
            28  C7a C    36.7945  -12.8346
            29  C1a C    37.9842  -13.5214
            30  O7a O    36.7943  -11.4436
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2


entry: C08187
name: --- - Cabergoline
formula: C26H37N5O2
kcf:
ATOM        33
            1   C1y C    16.1698  -12.6119
            2   C8y C    14.9855  -13.3060
            3   C1y C    17.3599  -13.3003
            4   C1x C    16.1698  -11.2350
            5   C8y C    14.9855  -14.6829
            6   C8x C    13.7895  -12.6176
            7   N1y N    18.5501  -12.6119
            8   C1x C    17.3658  -14.6771
            9   C1y C    17.3599  -10.5524
            10  C8y C    16.1698  -15.3656
            11  C8y C    13.7895  -15.3656
            12  C8x C    12.6052  -13.3060
            13  C1x C    18.5501  -11.2350
            14  C1b C    19.7344  -13.2944
            15  C5a C    17.3482   -9.1755
            16  C8x C    16.1698  -16.7424
            17  N4x N    13.7895  -16.7424
            18  C8x C    12.5993  -14.6829
            19  C2b C    20.9245  -12.6059
            20  N1c N    18.5384   -8.4871
            21  O5a O    16.1581   -8.4871
            22  C2a C    22.1088  -13.2886
            23  C5a C    18.5325   -7.1104
            24  C1b C    19.7227   -9.1698
            25  N1b N    19.7168   -6.4277
            26  O5a O    17.3365   -6.4277
            27  C1b C    20.9187   -8.4813
            28  C1b C    20.9070   -7.1045
            29  C1b C    22.1030   -9.1640
            30  C1a C    22.0913   -6.4220
            31  N1c N    23.2931   -8.4756
            32  C1a C    24.4774   -9.1581
            33  C1a C    23.9698   -7.2796
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33    8  10 1
            34    9  13 1
            35   12  18 1
            36   16  17 1


entry: C08192
name: --- - Sermorelin
formula: C149H246N44O42S
kcf:
ATOM        236
            1   C1c C     0.6724    2.2241
            2   C1b C     0.6724    1.7897
            3   N1b N     0.2862    2.4483
            4   C5a C     1.0586    2.4483
            5   C8y C     1.0621    1.5690
            6   C5a C    -0.0931    2.2241
            7   N1b N     1.4379    2.2276
            8   O5a O     1.0586    2.8828
            9   C8x C     1.0621    1.1379
            10  C8x C     1.4379    1.7931
            11  C1c C    -0.4759    2.4414
            12  O5a O    -0.0931    1.7897
            13  C1c C     1.8207    2.4483
            14  C8x C     1.4379    0.9172
            15  C8x C     1.8207    1.5828
            16  N1b N    -0.8621    2.2241
            17  C1c C    -0.4793    2.8828
            18  C5a C     2.2000    2.2276
            19  C1c C     1.8207    2.8897
            20  C8x C     1.8207    1.1379
            21  C5a C    -1.2414    2.4379
            22  C1b C    -0.0931    3.1000
            23  C1a C    -0.8621    3.1000
            24  N1b N     2.5828    2.4517
            25  O5a O     2.2000    1.7966
            26  C1a C     2.2000    3.1069
            27  O1a O     1.4310    3.1069
            28  C1c C    -1.6241    2.2207
            29  O5a O    -1.2414    2.8759
            30  C1a C    -0.1034    3.5345
            31  C1c C     2.9690    2.2379
            32  N1b N    -2.0103    2.4379
            33  C1a C    -1.6241    1.7828
            34  C5a C     3.3517    2.4517
            35  C1b C     2.9690    1.7966
            36  C5a C    -2.3897    2.2207
            37  N1b N     3.7310    2.2414
            38  O5a O     3.3517    2.8897
            39  C5a C     3.3586    1.5828
            40  C1c C    -2.7724    2.4345
            41  O5a O    -2.3897    1.7793
            42  C1c C     4.1172    2.4552
            43  N1a N     3.3586    1.1552
            44  O5a O     3.7345    1.7966
            45  N1b N    -3.1586    2.2207
            46  C1b C    -2.7724    2.8759
            47  C5a C     4.5034    2.2414
            48  C1b C     4.1172    2.8897
            49  C5a C    -3.5379    2.4345
            50  C6a C    -2.3897    3.0931
            51  N1b N     4.8793    2.4552
            52  O5a O     4.5069    1.8000
            53  O1a O     4.5034    3.1103
            54  C1c C    -3.9207    2.2172
            55  O5a O    -3.5414    2.8724
            56  O6a O    -2.0103    2.8759
            57  O6a O    -2.3897    3.5345
            58  C1c C     5.2655    2.2414
            59  N1b N    -4.3000    2.4345
            60  C1a C    -3.9207    1.7759
            61  C1b C     5.6448    2.4552
            62  C5a C     5.2655    1.8000
            63  C5a C    -4.6862    2.2103
            64  C8y C     5.6448    2.9000
            65  N1b N     5.6552    1.5862
            66  O5a O     4.8793    1.5862
            67  C1c C    -5.0724    2.4310
            68  O5a O    -4.6862    1.7759
            69  C8x C     6.0310    3.1138
            70  C8x C     5.2655    3.1138
            71  C1c C     5.6448    0.8828
            72  C1b C    -5.0724    2.8655
            73  N1a N    -5.4517    2.2103
            74  C8x C     6.0310    3.5586
            75  C8x C     5.2655    3.5483
            76  C5a C     5.2655    0.6621
            77  C1b C     6.0276    0.6621
            78  C8y C    -4.6862    3.0862
            79  C8y C     5.6448    3.7759
            80  N1b N     5.2655    0.2276
            81  O5a O     4.8759    0.8828
            82  C1b C     6.0310    0.2276
            83  C8x C    -4.3000    2.8724
            84  C8x C    -4.6897    3.5276
            85  O1a O     5.6448    4.2103
            86  C1c C     4.8793    0.0034
            87  C1b C     6.4172    0.0069
            88  C8x C    -3.9207    3.0931
            89  C8x C    -4.3103    3.7448
            90  C5a C     4.5034    0.2241
            91  C1b C     4.8793   -0.4345
            92  N1b N     6.4172   -0.4310
            93  C8y C    -3.9207    3.5310
            94  N1b N     4.1138    0.0069
            95  O5a O     4.4931    0.6621
            96  C1b C     5.2655   -0.6517
            97  C2c C     6.0310   -0.6448
            98  O1a O    -3.5379    3.7517
            99  C1c C     3.7276    0.2310
            100 C1b C     5.2690   -1.0862
            101 N1a N     6.0414   -1.0862
            102 N2a N     5.6552   -0.4310
            103 C5a C     3.3414    0.0241
            104 C1c C     3.7310    0.6655
            105 C1b C     5.6552   -1.3069
            106 N1b N     2.9586    0.2379
            107 O5a O     3.3379   -0.4241
            108 C1a C     4.1172    0.8828
            109 C1a C     3.3448    0.8897
            110 N1a N     5.6586   -1.7414
            111 C1c C     2.5793    0.0241
            112 C5a C     2.1897    0.2414
            113 C1b C     2.5759   -0.4207
            114 N1b N     1.8069    0.0276
            115 O5a O     2.1931    0.6828
            116 C1c C     2.1862   -0.6345
            117 C1b C     1.4276    0.2483
            118 C1a C     1.8035   -0.4103
            119 C1a C     2.1828   -1.0724
            120 C5a C     1.0379    0.0345
            121 N1b N     0.6655    0.2552
            122 O5a O     1.0379   -0.4069
            123 C1c C     0.2724    0.0414
            124 C5a C    -0.1103    0.2586
            125 C1b C     0.2724   -0.4069
            126 N1b N    -0.4931    0.0414
            127 O5a O    -0.1103    0.7000
            128 C1b C    -0.1103   -0.6172
            129 C1c C    -0.8724    0.2586
            130 C5a C    -0.1172   -1.0586
            131 C5a C    -1.2586    0.0414
            132 C1b C    -0.8724    0.7000
            133 N1a N     0.2724   -1.2724
            134 O5a O    -0.4966   -1.2724
            135 N1b N    -1.6414    0.2586
            136 O5a O    -1.2586   -0.4069
            137 C1c C    -1.2586    0.9138
            138 C1c C    -2.0207    0.0414
            139 C1a C    -1.2586    1.3552
            140 C1a C    -1.6414    0.7000
            141 C5a C    -2.4035    0.2586
            142 C1b C    -2.0207   -0.4069
            143 N1b N    -2.7897    0.0414
            144 O5a O    -2.4035    0.7000
            145 O1a O    -2.4069   -0.6207
            146 C1c C    -3.1690    0.2586
            147 C5a C    -3.5552    0.0414
            148 C1a C    -3.1690    0.7000
            149 N1b N    -3.9379    0.2586
            150 O5a O    -3.5552   -0.4069
            151 C1c C    -4.3172    0.0414
            152 C5a C    -4.3172   -0.4069
            153 C1b C    -4.7034    0.2586
            154 N1b N    -4.7069   -0.6172
            155 O5a O    -3.9379   -0.6207
            156 C1b C    -4.7034    0.7000
            157 C1c C    -4.7069   -1.0586
            158 C1b C    -5.0897    0.9172
            159 C5a C    -5.0897   -1.2724
            160 C1b C    -4.3172   -1.2724
            161 N1b N    -5.4690    0.7000
            162 N1b N    -5.0966   -1.7138
            163 O5a O    -5.4759   -1.0552
            164 C1b C    -3.9414   -1.0552
            165 C2c C    -5.4759    0.2586
            166 C1c C    -4.7103   -1.9310
            167 C1b C    -3.5586   -1.2690
            168 N1a N    -5.8586    0.0448
            169 N2a N    -5.0966    0.0414
            170 C5a C    -4.7138   -2.3690
            171 C1b C    -4.3276   -1.7138
            172 C1b C    -3.1759   -1.0483
            173 N1b N    -4.3310   -2.5897
            174 O5a O    -5.1000   -2.5828
            175 C1c C    -3.9483   -1.9310
            176 N1a N    -2.7931   -1.2655
            177 C1c C    -4.3310   -3.0276
            178 C1a C    -3.9448   -2.3690
            179 C1a C    -3.5586   -1.7138
            180 C5a C    -3.9483   -3.2517
            181 C1b C    -4.7207   -3.2448
            182 N1b N    -3.5586   -3.0310
            183 O5a O    -3.9483   -3.7000
            184 C1c C    -4.7241   -3.7000
            185 C1c C    -3.1690   -3.2552
            186 C1a C    -5.1103   -3.9138
            187 C1a C    -4.3345   -3.9172
            188 C5a C    -2.7793   -3.0345
            189 C1b C    -3.1759   -3.7034
            190 N1b N    -2.4000   -3.2621
            191 O5a O    -2.7793   -2.5897
            192 C1b C    -2.7897   -3.9241
            193 C1c C    -2.0172   -3.0414
            194 C5a C    -2.7931   -4.3759
            195 C5a C    -1.6276   -3.2655
            196 C1b C    -2.0103   -2.5966
            197 N1a N    -2.4069   -4.5966
            198 O5a O    -3.1793   -4.5931
            199 N1b N    -1.2414   -3.0448
            200 O5a O    -1.6276   -3.7138
            201 C6a C    -1.6241   -2.3759
            202 C1c C    -0.8517   -3.2690
            203 O6a O    -1.2414   -2.6000
            204 O6a O    -1.6207   -1.9276
            205 C5a C    -0.4621   -3.0517
            206 C1c C    -0.8517   -3.7138
            207 N1b N    -0.0793   -3.2759
            208 O5a O    -0.4621   -2.6034
            209 C1b C    -1.2448   -3.9345
            210 C1a C    -0.4724   -3.9414
            211 C1c C     0.3034   -3.0448
            212 C1a C    -1.2448   -4.3828
            213 C5a C     0.6931   -3.2655
            214 C1b C     0.3000   -2.6034
            215 N1b N     1.0759   -3.0345
            216 O5a O     0.6966   -3.7138
            217 C1b C     0.6793   -2.3759
            218 C1c C     1.4655   -3.2552
            219 S2a S     0.6759   -1.9276
            220 C5a C     1.8448   -3.0310
            221 C1b C     1.4724   -3.7034
            222 C1a C     1.0621   -1.7035
            223 N1b N     2.2379   -3.2517
            224 O5a O     1.8448   -2.5897
            225 O1a O     1.0862   -3.9310
            226 C1c C     2.6241   -3.0241
            227 C1b C     2.6207   -2.5793
            228 C5a C     3.0069   -3.2414
            229 C1b C     3.0035   -2.3517
            230 N1a N     3.3966   -3.0138
            231 O5a O     3.0138   -3.6897
            232 C1b C     3.0000   -1.9035
            233 N1b N     3.3793   -1.6793
            234 C2c C     3.3793   -1.2379
            235 N1a N     3.7621   -1.0035
            236 N2a N     2.9897   -1.0138
BOND        238
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   19  27 1
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   28  32 1
            32   28  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 1
            45   40  46 1
            46   42  47 1
            47   42  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   50  57 2
            57   51  58 1
            58   54  59 1
            59   54  60 1
            60   58  61 1
            61   58  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 2
            66   63  67 1
            67   63  68 2
            68   64  69 2
            69   64  70 1
            70   65  71 1
            71   67  72 1
            72   67  73 1
            73   69  74 1
            74   70  75 2
            75   71  76 1
            76   71  77 1
            77   72  78 1
            78   74  79 2
            79   76  80 1
            80   76  81 2
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   79  85 1
            85   80  86 1
            86   82  87 1
            87   83  88 1
            88   84  89 2
            89   86  90 1
            90   86  91 1
            91   87  92 1
            92   88  93 2
            93   90  94 1
            94   90  95 2
            95   91  96 1
            96   92  97 1
            97   93  98 1
            98   94  99 1
            99   96 100 1
            100  97 101 1
            101  97 102 2
            102  99 103 1
            103  99 104 1
            104 100 105 1
            105 103 106 1
            106 103 107 2
            107 104 108 1
            108 104 109 1
            109 105 110 1
            110 106 111 1
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 112 115 2
            115 113 116 1
            116 114 117 1
            117 116 118 1
            118 116 119 1
            119 117 120 1
            120 120 121 1
            121 120 122 2
            122 121 123 1
            123 123 124 1
            124 123 125 1
            125 124 126 1
            126 124 127 2
            127 125 128 1
            128 126 129 1
            129 128 130 1
            130 129 131 1
            131 129 132 1
            132 130 133 1
            133 130 134 2
            134 131 135 1
            135 131 136 2
            136 132 137 1
            137 135 138 1
            138 137 139 1
            139 137 140 1
            140 138 141 1
            141 138 142 1
            142 141 143 1
            143 141 144 2
            144 142 145 1
            145 143 146 1
            146 146 147 1
            147 146 148 1
            148 147 149 1
            149 147 150 2
            150 149 151 1
            151 151 152 1
            152 151 153 1
            153 152 154 1
            154 152 155 2
            155 153 156 1
            156 154 157 1
            157 156 158 1
            158 157 159 1
            159 157 160 1
            160 158 161 1
            161 159 162 1
            162 159 163 2
            163 160 164 1
            164 161 165 1
            165 162 166 1
            166 164 167 1
            167 165 168 1
            168 165 169 2
            169 166 170 1
            170 166 171 1
            171 167 172 1
            172 170 173 1
            173 170 174 2
            174 171 175 1
            175 172 176 1
            176 173 177 1
            177 175 178 1
            178 175 179 1
            179 177 180 1
            180 177 181 1
            181 180 182 1
            182 180 183 2
            183 181 184 1
            184 182 185 1
            185 184 186 1
            186 184 187 1
            187 185 188 1
            188 185 189 1
            189 188 190 1
            190 188 191 2
            191 189 192 1
            192 190 193 1
            193 192 194 1
            194 193 195 1
            195 193 196 1
            196 194 197 1
            197 194 198 2
            198 195 199 1
            199 195 200 2
            200 196 201 1
            201 199 202 1
            202 201 203 1
            203 201 204 2
            204 202 205 1
            205 202 206 1
            206 205 207 1
            207 205 208 2
            208 206 209 1
            209 206 210 1
            210 207 211 1
            211 209 212 1
            212 211 213 1
            213 211 214 1
            214 213 215 1
            215 213 216 2
            216 214 217 1
            217 215 218 1
            218 217 219 1
            219 218 220 1
            220 218 221 1
            221 219 222 1
            222 220 223 1
            223 220 224 2
            224 221 225 1
            225 223 226 1
            226 226 227 1
            227 226 228 1
            228 227 229 1
            229 228 230 1
            230 228 231 2
            231 229 232 1
            232 232 233 1
            233 233 234 1
            234 234 235 1
            235 234 236 2
            236  15  20 1
            237  75  79 1
            238  89  93 1


