# compounds

entry: C06911
name: --- - Cisplatin
formula: PtN2H6Cl2
kcf:
ATOM        5
            1   Z   Pt   21.0000  -15.1900
            2   X   Cl   22.4044  -15.1900
            3   X   Cl   20.9942  -16.5885
            4   N1a N    20.9942  -13.7915 #+
            5   N1a N    19.6015  -15.1842 #+
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1


entry: C06912
name: --- - Clarithromycin
formula: C38H69NO13
kcf:
ATOM        52
            1   C1y C    23.8833  -17.3887
            2   C1z C    23.8833  -16.0209
            3   C1y C    22.6953  -18.0669
            4   O2a O    25.3829  -18.6689
            5   C1x C    22.6953  -15.3372
            6   C1y C    22.6953  -19.4347
            7   C1a C    21.6517  -17.1112
            8   C1y C    27.1667  -17.8800
            9   C1y C    22.6953  -13.9636
            10  O2a O    23.4371  -20.7966
            11  C1y C    21.5187  -20.1187
            12  C1y C    28.3145  -18.5996
            13  O2x O    27.1321  -16.5125
            14  C5x C    21.5187  -13.2855
            15  C1a C    23.8833  -13.2855
            16  C1y C    24.4688  -21.9151
            17  C7x C    20.3306  -19.4347
            18  C1a C    21.5187  -21.4862
            19  C1y C    29.5190  -17.9634
            20  O1a O    28.2738  -19.9712
            21  C1y C    28.4119  -15.8737
            22  C1y C    20.3306  -13.9636
            23  O5x O    21.5187  -11.9176
            24  C1x C    24.4688  -23.2772
            25  O2x O    25.6568  -21.2312
            26  O7x O    20.3306  -18.0669
            27  O7x O    19.2701  -20.3852
            28  C1x C    29.5650  -16.6020
            29  C1a C    28.4631  -14.5096
            30  C1y C    20.3306  -15.3372
            31  C1a C    19.1483  -13.2855
            32  C1z C    25.6568  -23.9668
            33  C1y C    26.8333  -21.9151
            34  C1y C    19.1483  -17.3887
            35  C1z C    19.1483  -16.0209
            36  O1a O    21.5187  -16.0209
            37  C1y C    26.8333  -23.2772
            38  O2a O    25.6568  -25.2940
            39  C1a C    28.0214  -21.2372
            40  C1b C    17.9660  -18.0669
            41  C1a C    17.8965  -16.5890
            42  O1a O    17.8965  -15.3313
            43  O1a O    28.0214  -23.9668
            44  C1a C    18.0008  -19.1912
            45  C1a C    25.0748  -16.7081
            46  C1a C    26.8817  -26.0017
            47  C1a C    24.4412  -24.6686
            48  O2a O    24.5852  -14.8054
            49  C1a C    25.9888  -14.8054
            50  N1c N    30.7298  -18.7218
            51  C1a C    31.9710  -18.0634
            52  C1a C    30.7488  -20.1402
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     8   4 1 #Down
            8     5   9 1
            9     6  10 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   16  10 1 #Down
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   22  31 1 #Up
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Up
            39   34  40 1 #Down
            40   35  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1 #Down
            43   40  44 1
            44   21  28 1
            45   33  37 1
            46   34  35 1
            47    2  45 1 #Down
            48   38  46 1
            49   32  47 1
            50    2  48 1 #Up
            51   48  49 1
            52   19  50 1 #Down
            53   50  51 1
            54   50  52 1


entry: C06913
name: --- - Clemastine
formula: C21H26ClNO
kcf:
ATOM        24
            1   C1y C    27.6126  -13.0329
            2   N1y N    27.6126  -11.6320
            3   C1a C    26.3787  -10.9196
            4   C1x C    28.9449  -13.4658
            5   C1x C    29.7683  -12.3324
            6   C1x C    28.9449  -11.1992
            7   C8x C    20.3732  -15.8299
            8   C8y C    20.3732  -17.2307
            9   C8x C    21.5863  -17.9311
            10  C8x C    22.7996  -17.2307
            11  C8y C    22.7996  -15.8299
            12  C8x C    21.5863  -15.1295
            13  C1d C    24.0127  -15.1295
            14  X   Cl   19.1601  -17.9311
            15  O2a O    24.0127  -13.7287
            16  C1b C    25.2279  -13.0271
            17  C1b C    26.4251  -13.7185
            18  C8x C    25.2258  -17.2307
            19  C8y C    25.2258  -15.8299
            20  C8x C    26.4390  -17.9311
            21  C8x C    27.6521  -17.2307
            22  C8x C    27.6521  -15.8299
            23  C8x C    26.4390  -15.1295
            24  C1a C    22.7996  -14.4291
BOND        26
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11  13 1
            14    8  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   18  19 1
            19   18  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   19  23 2
            24   13  19 1 #Down
            25   13  24 1 #Up
            26    1  17 1 #Down


entry: C06914
name: --- - Clindamycin
formula: C18H33ClN2O5S
kcf:
ATOM        27
            1   C1y C    27.3507  -13.9292
            2   C1y C    27.3507  -15.3311
            3   C1y C    28.5657  -16.0320
            4   C1y C    29.7807  -15.3311
            5   C1y C    29.7807  -13.9292
            6   O2x O    28.5657  -13.2283
            7   S2a S    30.9956  -13.2283
            8   C1a C    30.9956  -11.8265
            9   O1a O    30.9956  -16.0320
            10  O1a O    28.5657  -17.4340
            11  O1a O    26.1358  -16.0320
            12  C1c C    26.1358  -13.2283
            13  N1b N    24.9208  -13.9292
            14  C1c C    26.1358  -11.8265
            15  X   Cl   24.9208  -11.1255
            16  C1a C    27.3507  -11.1255
            17  C5a C    23.7059  -13.2283
            18  C1y C    22.4909  -13.9292
            19  O5a O    23.7059  -11.8265
            20  N1y N    21.3647  -13.1342
            21  C1x C    20.2453  -13.9571
            22  C1y C    20.6922  -15.2867
            23  C1x C    22.0761  -15.2798
            24  C1a C    21.3647  -11.7342
            25  C1b C    19.9983  -16.5027
            26  C1b C    18.6202  -16.5098
            27  C1a C    17.9221  -17.7337
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1


entry: C06915
name: --- - Clofazimine
formula: C27H22Cl2N4
kcf:
ATOM        33
            1   N4y N    22.0243  -15.5926
            2   C8y C    20.8063  -16.2919
            3   C8y C    23.2306  -16.3036
            4   C8y C    22.0302  -14.1940
            5   C8y C    20.8006  -17.6963
            6   C8x C    19.6000  -15.5867
            7   C8y C    23.2190  -17.7022
            8   C8x C    24.4486  -15.6100
            9   C8x C    23.2423  -13.5064
            10  C8x C    20.8123  -13.4947
            11  N5x N    22.0069  -18.3956
            12  C8x C    19.6000  -18.3899
            13  C8y C    18.3821  -16.2919
            14  C8x C    24.4253  -18.4073
            15  C8x C    25.6549  -16.3269
            16  C8x C    23.2480  -12.1077
            17  C8x C    20.8180  -12.0961
            18  C8y C    18.3821  -17.6963
            19  N2b N    17.1700  -15.5867
            20  C8x C    25.6432  -17.7254
            21  C8y C    22.0360  -11.3968
            22  N1b N    17.1700  -18.3899
            23  C1c C    17.1700  -14.1881
            24  X   Cl   22.0417   -9.9981
            25  C8y C    15.9520  -17.6963
            26  C1a C    15.9578  -13.4888
            27  C1a C    18.3821  -13.4888
            28  C8x C    15.9520  -16.2977
            29  C8x C    14.7400  -18.3956
            30  C8x C    14.7400  -15.5926
            31  C8x C    13.5278  -17.6963
            32  C8y C    13.5278  -16.2977
            33  X   Cl   12.3098  -15.5926
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 2
            17   12  18 2
            18   13  19 2
            19   14  20 2
            20   16  21 2
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   25  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   32  33 1
            33    7  11 1
            34   13  18 1
            35   15  20 1
            36   17  21 1
            37   31  32 1


entry: C06916
name: --- - Clofibrate
formula: C12H15ClO3
kcf:
ATOM        16
            1   C8y C    22.6146  -14.4198
            2   O2a O    23.8751  -13.7194
            3   C1d C    25.0656  -14.4198
            4   C7a C    26.2561  -13.7194
            5   O7a O    27.5167  -14.4198
            6   O7a O    26.2561  -12.3189
            7   C1b C    28.7072  -13.7194
            8   C1a C    29.8977  -14.4198
            9   C8x C    21.4240  -13.7194
            10  C8x C    20.1635  -14.4198
            11  C8y C    20.1635  -15.8204
            12  C8x C    21.3539  -16.5207
            13  C8x C    22.6146  -15.8204
            14  X   Cl   18.9730  -16.4507
            15  C1a C    24.0771  -15.4082
            16  C1a C    26.0540  -15.4082
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   11  14 1
            15    3  15 1
            16    3  16 1


entry: C06917
name: --- - Clomiphene
formula: C26H28ClNO
kcf:
ATOM        29
            1   C8x C    13.0958  -15.8373
            2   C8x C    13.0958  -17.2395
            3   C8x C    14.2877  -17.9406
            4   C8x C    15.5496  -17.2395
            5   C8y C    15.5496  -15.8373
            6   C8x C    14.2877  -15.1362
            7   C8x C    17.9334  -17.2395
            8   C8y C    17.9334  -15.8373
            9   C2c C    16.7415  -15.1362
            10  C8x C    19.1953  -17.9406
            11  C8y C    20.3872  -17.2395
            12  C8x C    20.3872  -15.8373
            13  C8x C    19.1953  -15.1362
            14  C2c C    16.7415  -13.7340
            15  O2a O    21.6044  -17.9357
            16  C1b C    22.7947  -17.2418
            17  C1b C    23.9929  -17.9271
            18  N1c N    25.1760  -17.2376
            19  C1b C    26.3779  -17.9251
            20  C1a C    27.5592  -17.2366
            21  C1b C    25.1703  -15.8374
            22  C1a C    26.3701  -15.1381
            23  X   Cl   17.9558  -13.0329
            24  C8y C    15.5272  -13.0329
            25  C8x C    15.5272  -11.6309
            26  C8x C    14.3128  -10.9298
            27  C8x C    13.0985  -11.6309
            28  C8x C    13.0985  -13.0329
            29  C8x C    14.3128  -13.7340
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   14  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1


entry: C06918
name: --- - Clomipramine
formula: C19H23ClN2
kcf:
ATOM        22
            1   C1x C    22.5908  -17.6931
            2   C8y C    21.7461  -16.5801
            3   C8y C    22.0823  -15.2192
            4   N1y N    23.3472  -14.6393
            5   C1x C    24.0009  -17.7184
            6   C8y C    24.6046  -15.2635
            7   C8y C    24.8920  -16.6364
            8   C8x C    21.0721  -14.2478
            9   C8y C    19.7260  -14.6371
            10  C8x C    19.3898  -15.9980
            11  C8x C    20.4000  -16.9691
            12  C8x C    26.2272  -17.0748
            13  C8x C    27.2746  -16.1376
            14  C8x C    26.9874  -14.7647
            15  C8x C    25.6519  -14.3262
            16  X   Cl   18.7236  -13.6735
            17  C1b C    23.3689  -13.2602
            18  C1b C    24.5967  -12.5770
            19  C1b C    25.7686  -13.2786
            20  N1c N    26.9945  -12.5965
            21  C1a C    28.2330  -13.3373
            22  C1a C    27.0166  -11.2240
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    9  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1


entry: C06921
name: --- - Clorazepate - Clorazepic acid
formula: C16H11ClN2O3
kcf:
ATOM        22
            1   C2y C    23.6304  -14.3176
            2   C8y C    22.7867  -13.2059
            3   C8y C    23.1225  -11.8464
            4   N1x N    24.3860  -11.2672
            5   N2x N    25.0390  -14.3427
            6   C5x C    25.6421  -11.8907
            7   C1y C    25.9292  -13.2620
            8   C8x C    22.1134  -10.8761
            9   C8x C    20.7688  -11.2650
            10  C8y C    20.4329  -12.6244
            11  C8x C    21.4420  -13.5945
            12  X   Cl   19.0655  -13.0196
            13  C8y C    22.9947  -15.5698
            14  C8x C    21.5903  -15.5698
            15  C8x C    20.8890  -16.7847
            16  C8x C    21.5903  -17.9996
            17  C8x C    22.9947  -17.9996
            18  C8x C    23.6961  -16.7847
            19  C6a C    27.1441  -13.9635
            20  O6a O    28.3589  -13.2620
            21  O5x O    26.7535  -11.0313
            22  O6a O    27.1441  -15.3603
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    7  19 1
            22   19  20 1
            23    6  21 2
            24   19  22 2


entry: C06922
name: --- - Clotrimazole
formula: C22H17ClN2
kcf:
ATOM        25
            1   C1d C    24.6753  -14.4492
            2   C8y C    22.9469  -14.3852
            3   N4y N    26.5497  -14.3852
            4   C8y C    24.6753  -15.7164
            5   C8y C    24.6812  -13.2056
            6   C8y C    22.2695  -13.1705
            7   C8x C    22.2462  -15.5822
            8   C8x C    23.4899  -16.3996
            9   C8x C    25.8606  -16.3996
            10  C8x C    25.9074  -12.5049
            11  C8x C    23.4666  -12.5049
            12  C8x C    20.8798  -13.1590
            13  X   Cl   22.2521  -11.9559
            14  C8x C    20.8507  -15.5763
            15  C8x C    23.4899  -17.7660
            16  C8x C    25.8606  -17.7660
            17  C8x C    25.9016  -11.0917
            18  C8x C    23.4608  -11.0975
            19  C8x C    20.1676  -14.3559
            20  C8x C    24.6753  -18.4491
            21  C8x C    24.6753  -10.3910
            22  C8x C    27.3310  -15.5439
            23  N5x N    28.6764  -15.1570
            24  C8x C    28.7242  -13.7578
            25  C8x C    27.4083  -13.2800
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 2
            19   15  20 1
            20   17  21 2
            21   14  19 1
            22   16  20 2
            23   18  21 1
            24    3  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28    3  25 1


entry: C06923
name: --- - Cloxacillin
formula: C19H18ClN3O5S
kcf:
ATOM        29
            1   C1y C    27.5667  -14.8899
            2   C5x C    27.5667  -16.2792
            3   N1y N    28.9560  -16.2792
            4   C1y C    28.9560  -14.8899
            5   C1y C    30.2759  -16.6960
            6   C1z C    31.1096  -15.5845
            7   S2x S    30.2759  -14.4731
            8   C1a C    32.0821  -16.5571
            9   C1a C    32.0821  -14.6120
            10  C6a C    30.7622  -18.0854
            11  O6a O    32.1515  -18.0854
            12  O6a O    29.9286  -19.1969
            13  N1b N    26.3858  -14.1952
            14  C5a C    25.2048  -14.8899
            15  O5x O    26.3858  -16.9739
            16  O5a O    25.2048  -16.2792
            17  C8y C    23.9544  -14.1952
            18  C8y C    23.9544  -12.8059
            19  O2x O    22.6330  -12.3765
            20  N5x N    21.8164  -13.5005
            21  C8y C    22.6330  -14.6246
            22  C1a C    25.0784  -11.9892
            23  C8y C    22.6330  -16.0504
            24  C8y C    21.3820  -16.7729
            25  C8x C    21.3822  -18.1987
            26  C8x C    22.6171  -18.9114
            27  C8x C    23.8680  -18.1889
            28  C8x C    23.8678  -16.7631
            29  X   Cl   20.1520  -16.0629
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1


entry: C06924
name: --- - Clozapine
formula: C18H19ClN4
kcf:
ATOM        23
            1   C2y C    23.0142  -13.7220
            2   C8y C    22.1726  -12.6130
            3   C8y C    22.5076  -11.2569
            4   N1x N    23.7680  -10.6791
            5   N2x N    24.4193  -13.7472
            6   C8y C    25.0209  -11.3010
            7   C8y C    25.3073  -12.6690
            8   C8x C    21.5010  -10.2890
            9   C8x C    20.1597  -10.6769
            10  C8x C    19.8247  -12.0330
            11  C8x C    20.8313  -13.0006
            12  C8x C    26.6378  -13.1059
            13  C8y C    27.6814  -12.1720
            14  C8x C    27.3952  -10.8040
            15  C8x C    26.0645  -10.3671
            16  N1y N    22.3801  -14.9710
            17  C1x C    20.9792  -14.9710
            18  C1x C    20.2788  -16.1842
            19  N1y N    20.9792  -17.3976
            20  C1x C    22.3801  -17.3976
            21  C1x C    23.0805  -16.1842
            22  X   Cl   29.0355  -12.6169
            23  C1a C    20.2726  -18.6209
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   13  22 1
            26   19  23 1


entry: C06925
name: --- - Colestipol
formula: ((C3H5ClO)mon. (C8H23N5)mon)co
kcf:
ATOM        18
            1   C1y C     3.8207   -0.1276
            2   C1x C     2.8621   -0.1172
            3   O2x O     3.3414    0.1655
            4   C1b C     4.3000    0.1655
            5   X   Cl    4.7793   -0.1172
            6   N1b N    -2.0759    0.1690
            7   C1b C    -2.6345   -0.1448
            8   C1b C    -1.5207   -0.1448
            9   C1b C    -3.1897    0.1690
            10  C1b C    -0.9586    0.1690
            11  N1b N    -3.7517   -0.1448
            12  N1b N    -0.4000   -0.1448
            13  C1b C    -4.3035    0.1690
            14  C1b C     0.1552    0.1690
            15  C1b C    -4.8690   -0.1448
            16  C1b C     0.7138   -0.1448
            17  N1a N    -5.4207    0.1690
            18  N1a N     1.2724    0.1690
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 1
            11   11  13 1
            12   12  14 1
            13   13  15 1
            14   14  16 1
            15   15  17 1
            16   16  18 1
            17    2   3 1


entry: C06926
name: --- - Cosyntropin
formula: C136H210N40O31S
kcf:
ATOM        208
            1   C8y C     5.7927  -24.9911
            2   C8y C     5.5523  -24.2117
            3   C8y C     6.5948  -24.9911
            4   C8x C     5.3777  -25.6852
            5   C1b C     4.6448  -24.2117
            6   C8x C     6.2111  -23.7234
            7   N4x N     6.8664  -24.2117
            8   C8x C     7.0022  -25.7046
            9   C8x C     5.7809  -26.4258
            10  C1c C     3.9120  -23.8357
            11  C8x C     6.5872  -26.4258
            12  N1b N     3.9120  -23.0217
            13  C5a C     3.2414  -24.3164
            14  C5a C     4.5984  -22.5603
            15  N1b N     3.2490  -25.1539
            16  O5a O     2.5203  -23.9326
            17  C1c C     4.5749  -21.7422
            18  O5a O     5.3078  -22.9206
            19  C1b C     2.5750  -25.6034
            20  N1b N     5.2613  -21.2573
            21  C1b C     3.8538  -21.3585
            22  C5a C     1.8421  -25.2044
            23  C5a C     5.2344  -20.4316
            24  C1b C     3.8538  -20.5286
            25  N1b N     1.7839  -24.3822
            26  O5a O     1.1944  -25.7316
            27  C1c C     5.9361  -19.9820
            28  O5a O     4.5250  -20.0749
            29  C1b C     3.1292  -20.1448
            30  C1c C     1.0780  -23.9984
            31  N1b N     5.9091  -19.1564
            32  C1b C     6.6454  -20.3540
            33  N1b N     3.1098  -19.3191
            34  C5a C     1.0628  -23.1651
            35  C1b C     0.3880  -24.4522
            36  C5a C     6.5948  -18.6908
            37  C8y C     6.6766  -21.1915
            38  C2c C     2.4004  -18.9547
            39  N1y N     0.3569  -22.7814
            40  O5a O     1.7721  -22.7113
            41  C1b C    -0.3296  -24.0954
            42  C1c C     6.5837  -17.8380
            43  O5a O     7.3160  -19.0711
            44  C8x C     5.9707  -21.6376
            45  C8x C     7.3859  -21.5600
            46  N1a N     2.3651  -18.1172
            47  N2a N     1.7022  -19.4085
            48  C1y C     0.2523  -21.9633
            49  C1x C    -0.3878  -23.1845
            50  C1b C    -1.0154  -24.5374
            51  C1b C     5.9361  -17.5125
            52  N1b N     7.2578  -17.3961
            53  C8x C     6.0018  -22.4786
            54  C8x C     7.4206  -22.3858
            55  C1x C    -0.5540  -21.8586
            56  C5a C     0.8418  -21.4707
            57  C1x C    -0.9454  -22.5797
            58  C1b C    -1.7247  -24.1654
            59  C8y C     5.1879  -17.8651
            60  C5a C     7.2578  -16.5738
            61  C8x C     6.7112  -22.8589
            62  N1b N     0.9152  -20.5944
            63  O5a O     1.6211  -21.8586
            64  N1a N    -2.4230  -24.6031
            65  C8x C     5.0404  -18.7026
            66  N5x N     4.4357  -17.4814
            67  C1c C     7.9324  -16.1242
            68  O5a O     6.5290  -16.2018
            69  C1c C     0.2059  -20.2107
            70  N4x N     4.2029  -18.8190
            71  C8x C     3.8309  -18.0708
            72  N1b N     7.9207  -15.2833
            73  C1b C     8.6654  -16.5046
            74  C5a C     0.1706  -19.3849
            75  C1c C    -0.4923  -20.6914
            76  C5a C     8.6072  -14.8296
            77  C1b C     8.6654  -17.3303
            78  N1b N    -0.5270  -19.0129
            79  O5a O     0.8883  -18.9353
            80  C1a C    -0.4689  -21.5137
            81  C1a C    -1.2135  -20.3076
            82  C1c C     8.5919  -14.0073
            83  O5a O     9.3165  -15.2134
            84  C6a C     9.3865  -17.6905
            85  C1b C    -0.5505  -18.1754
            86  N1b N     9.2819  -13.5501
            87  C1b C     7.8743  -13.6353
            88  O6a O     9.4177  -18.5280
            89  O6a O    10.0806  -17.2333
            90  C5a C    -1.2482  -17.7917
            91  C5a C     9.2549  -12.7203
            92  C1b C     7.8514  -12.8096
            93  N1b N    -1.2599  -16.9542
            94  O5a O    -1.9457  -18.2371
            95  C1c C     9.9331  -12.2630
            96  O5a O     8.5337  -12.3441
            97  S2a S     7.1456  -12.4376
            98  C1c C    -0.5540  -16.5081
            99  N1b N     9.9178  -11.4255
            100 C1b C    10.6659  -12.6350
            101 C1a C     6.4210  -13.0500
            102 C5a C    -0.5734  -15.6823
            103 C1b C     0.1595  -16.9001
            104 C5a C    10.6154  -10.9719
            105 O1a O    10.6736  -13.4608
            106 N1b N     0.1124  -15.2251
            107 O5a O    -1.2828  -15.2986
            108 C1b C     0.8418  -16.4464
            109 C1c C    10.5926  -10.1461
            110 O5a O    11.3365  -11.3556
            111 C1c C     0.1089  -14.3876
            112 C1b C     1.5512  -16.7948
            113 C1b C    11.2783   -9.6965
            114 N1b N     9.8714   -9.7505
            115 C5a C     0.7836  -13.9339
            116 C1b C    -0.6087  -14.0427
            117 C1b C     2.2376  -16.3453
            118 C8y C    11.2707   -8.8708
            119 C5a C     9.1773  -10.2314
            120 N1b N     0.7836  -13.1234
            121 O5a O     1.5047  -14.3294
            122 C1b C    -1.2945  -14.4728
            123 N1a N     2.9587  -16.7255
            124 C8x C    10.5344   -8.4905
            125 C8x C    11.9530   -8.4053
            126 C1c C     8.4638   -9.8594
            127 O5a O     9.1967  -11.0570
            128 C1c C     1.4811  -12.6815
            129 C1b C    -2.0039  -14.1085
            130 C8x C    10.5108   -7.6530
            131 C8x C    11.9413   -7.5678
            132 C1b C     7.7697  -10.3089
            133 N1a N     8.4444   -9.0336
            134 C5a C     1.4583  -11.8363
            135 C1b C     2.1947  -13.0500
            136 C1b C    -2.7250  -14.5504
            137 C8y C    11.2202   -7.1958
            138 O1a O     7.7815  -11.2046
            139 N1b N     2.1794  -11.3944
            140 O5a O     0.7642  -11.4602
            141 C1b C     2.8888  -12.6004
            142 N1a N    -3.4115  -14.1667
            143 O1a O    11.1855   -6.3583
            144 C1c C     2.1559  -10.5686
            145 C1b C     3.5982  -12.9724
            146 C5a C     1.4465  -10.1926
            147 C1b C     2.8652  -10.1150
            148 N1b N     4.2922  -12.5186
            149 N1y N     1.4272   -9.3592
            150 O5a O     0.7254  -10.6462
            151 C1b C     3.5746  -10.4835
            152 C2c C     5.0134  -12.8796
            153 C1y C     1.8185   -8.5917
            154 C1x C     0.6208   -9.2310
            155 C1b C     4.2492  -10.0297
            156 N1a N     5.6880  -12.4411
            157 N2a N     5.0251  -13.7129
            158 C1x C     1.2526   -8.0333
            159 C5a C     2.5168   -8.1379
            160 C1x C     0.5197   -8.4053
            161 N1b N     4.9669  -10.4135
            162 N1b N     2.4932   -7.3275
            163 O5a O     3.2379   -8.5335
            164 C2c C     5.6645   -9.9639
            165 C1c C     3.1797   -6.8620
            166 N1a N     6.3780  -10.3089
            167 N2a N     5.6417   -9.1264
            168 C5a C     3.1680   -6.0210
            169 C1c C     3.9120   -7.2422
            170 N1b N     3.8538   -5.5714
            171 O5a O     2.4469   -5.6642
            172 C1a C     4.5984   -6.7885
            173 C1a C     3.9120   -8.0797
            174 C1c C     3.8309   -4.7339
            175 C5a C     4.5284   -4.2954
            176 C1b C     3.1216   -4.3848
            177 N1b N     4.5056   -3.4544
            178 O5a O     5.2613   -4.6875
            179 C1b C     2.4156   -4.8503
            180 C1c C     5.2031   -3.0125
            181 C1b C     1.6828   -4.4547
            182 C5a C     5.1762   -2.2335
            183 C1c C     5.9555   -3.3962
            184 C1b C     0.9852   -4.9085
            185 N1b N     4.4238   -1.8053
            186 O5a O     5.8973   -1.7921
            187 C1a C     5.9824   -4.2566
            188 C1a C     6.6648   -2.9543
            189 N1a N     0.2523   -4.5129
            190 C1c C     4.4086   -0.9546
            191 C5a C     5.1449   -0.4547
            192 C1b C     3.6328   -0.5133
            193 N1y N     5.1180    0.3786
            194 O5a O     5.9208   -0.8961
            195 C8y C     2.8770   -1.0130
            196 C1y C     5.9091    0.7747
            197 C1x C     4.5250    1.0539
            198 C8x C     2.1095   -0.5626
            199 C8x C     2.9116   -1.8638
            200 C1x C     5.7809    1.6707
            201 C6a C     6.6884    0.3786
            202 C1x C     4.9087    1.8065
            203 C8x C     1.3690   -1.0263
            204 C8x C     2.1794   -2.3275
            205 O6a O     7.4323    0.8561
            206 O6a O     6.7230   -0.5133
            207 C8y C     1.4001   -1.9543
            208 O1a O     0.6555   -2.3637
BOND        216
            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    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 2
            44   37  45 1
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   39  49 1
            49   41  50 1
            50   42  51 1 #Down
            51   42  52 1
            52   44  53 1
            53   45  54 2
            54   48  55 1
            55   48  56 1 #Up
            56   49  57 1
            57   50  58 1
            58   51  59 1
            59   52  60 1
            60   53  61 2
            61   56  62 1
            62   56  63 2
            63   58  64 1
            64   59  65 2
            65   59  66 1
            66   60  67 1
            67   60  68 2
            68   62  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   67  73 1 #Up
            73   69  74 1
            74   69  75 1 #Up
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   74  79 2
            79   75  80 1
            80   75  81 1
            81   76  82 1
            82   76  83 2
            83   77  84 1
            84   78  85 1
            85   82  86 1
            86   82  87 1 #Down
            87   84  88 1
            88   84  89 2
            89   85  90 1
            90   86  91 1
            91   87  92 1
            92   90  93 1
            93   90  94 2
            94   91  95 1
            95   91  96 2
            96   92  97 1
            97   93  98 1
            98   95  99 1
            99   95 100 1 #Up
            100  97 101 1
            101  98 102 1
            102  98 103 1 #Up
            103  99 104 1
            104 100 105 1
            105 102 106 1
            106 102 107 2
            107 103 108 1
            108 104 109 1
            109 104 110 2
            110 106 111 1
            111 108 112 1
            112 109 113 1
            113 109 114 1 #Up
            114 111 115 1
            115 111 116 1 #Down
            116 112 117 1
            117 113 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 117 123 1
            123 118 124 1
            124 118 125 2
            125 119 126 1
            126 119 127 2
            127 120 128 1
            128 122 129 1
            129 124 130 2
            130 125 131 1
            131 126 132 1
            132 126 133 1
            133 128 134 1
            134 128 135 1 #Up
            135 129 136 1
            136 130 137 1
            137 132 138 1
            138 134 139 1
            139 134 140 2
            140 135 141 1
            141 136 142 1
            142 137 143 1
            143 139 144 1
            144 141 145 1
            145 144 146 1
            146 144 147 1 #Up
            147 145 148 1
            148 146 149 1
            149 146 150 2
            150 147 151 1
            151 148 152 1
            152 149 153 1
            153 149 154 1
            154 151 155 1
            155 152 156 1
            156 152 157 2
            157 153 158 1
            158 153 159 1 #Up
            159 154 160 1
            160 155 161 1
            161 159 162 1
            162 159 163 2
            163 161 164 1
            164 162 165 1
            165 164 166 1
            166 164 167 2
            167 165 168 1
            168 165 169 1 #Down
            169 168 170 1
            170 168 171 2
            171 169 172 1
            172 169 173 1
            173 170 174 1
            174 174 175 1
            175 174 176 1 #Up
            176 175 177 1
            177 175 178 2
            178 176 179 1
            179 177 180 1
            180 179 181 1
            181 180 182 1
            182 180 183 1 #Down
            183 181 184 1
            184 182 185 1
            185 182 186 2
            186 183 187 1
            187 183 188 1
            188 184 189 1
            189 185 190 1
            190 190 191 1
            191 190 192 1 #Up
            192 191 193 1
            193 191 194 2
            194 192 195 1
            195 193 196 1
            196 193 197 1
            197 195 198 2
            198 195 199 1
            199 196 200 1
            200 196 201 1 #Up
            201 197 202 1
            202 198 203 1
            203 199 204 2
            204 201 205 1
            205 201 206 2
            206 203 207 2
            207 207 208 1
            208   6   7 1
            209   9  11 1
            210  54  61 1
            211  55  57 1
            212  70  71 1
            213 131 137 2
            214 158 160 1
            215 200 202 1
            216 204 207 1


entry: C06928
name: --- - Cromolyn
formula: C23H16O11
kcf:
ATOM        34
            1   C8x C    17.4301  -12.9501
            2   C8y C    17.4301  -14.3501
            3   O2x O    18.6426  -15.0501
            4   C8y C    19.8551  -14.3501
            5   C8y C    19.8551  -12.9501
            6   C8y C    18.6426  -12.2501
            7   C8x C    21.0675  -15.0501
            8   C8x C    22.2799  -14.3501
            9   C8x C    22.2799  -12.9501
            10  C8y C    21.0675  -12.2501
            11  O1a O    23.4924  -12.2501
            12  C1c C    23.4924  -10.8501
            13  C1b C    22.2799  -10.1501
            14  O2a O    21.0675  -10.8501
            15  C8x C    24.7049  -12.9501
            16  C8y C    25.9173  -12.2501
            17  O2a O    25.9173  -10.8501
            18  C1b C    24.7049  -10.1501
            19  C8x C    24.7049  -14.3501
            20  C8x C    25.9173  -15.0501
            21  C8y C    27.1298  -14.3501
            22  C8y C    27.1298  -12.9501
            23  O2x O    28.3422  -15.0501
            24  C8y C    29.5547  -14.3501
            25  C8x C    29.5547  -12.9501
            26  C8y C    28.3422  -12.2501
            27  C6a C    30.7672  -15.0501
            28  O6a O    31.9796  -14.3501
            29  O6a O    15.0052  -14.3501
            30  C6a C    16.2177  -15.0501
            31  O6a O    16.2177  -16.4500
            32  O5x O    18.6426  -10.8503
            33  O5x O    28.3422  -10.8501
            34  O6a O    30.7672  -16.4498
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 1
            30   24  27 1
            31   27  28 1
            32   29  30 1
            33    2  30 1
            34   30  31 2
            35    6  32 2
            36   26  33 2
            37   27  34 2


entry: C06930
name: --- - Cyclizine
formula: C18H22N2
kcf:
ATOM        20
            1   C8x C    20.8596  -17.1476
            2   C8x C    20.8596  -18.5475
            3   C8x C    22.0719  -19.2474
            4   C8x C    23.2843  -18.5475
            5   C8y C    23.2843  -17.1476
            6   C8x C    22.0719  -16.4477
            7   C8x C    25.7088  -18.5475
            8   C8y C    25.7088  -17.1476
            9   C1c C    24.4965  -16.4477
            10  C8x C    26.9211  -19.2474
            11  C8x C    28.1334  -18.5475
            12  C8x C    28.1334  -17.1476
            13  C8x C    26.9211  -16.4477
            14  N1y N    24.4965  -15.0479
            15  C1x C    25.7109  -14.3468
            16  C1x C    25.7109  -12.9469
            17  N1y N    24.4985  -12.2470
            18  C1x C    23.2843  -12.9481
            19  C1x C    23.2843  -14.3480
            20  C1a C    24.4985  -10.8484
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1


entry: C06931
name: --- - Cyclobenzaprine
formula: C20H21N
kcf:
ATOM        21
            1   C2x C    22.3057  -18.3177
            2   C8y C    21.4613  -17.2050
            3   C8y C    21.7974  -15.8445
            4   C2y C    23.0619  -15.2648
            5   C2x C    23.7154  -18.3430
            6   C8y C    24.3189  -15.8888
            7   C8y C    24.6062  -17.2613
            8   C8x C    20.7875  -14.8734
            9   C8x C    19.4418  -15.2626
            10  C8x C    19.1057  -16.6231
            11  C8x C    20.1156  -17.5939
            12  C8x C    25.9410  -17.6996
            13  C8x C    26.9881  -16.7626
            14  C8x C    26.7010  -15.3901
            15  C8x C    25.3659  -14.9518
            16  C2b C    23.0136  -13.8861
            17  C1b C    24.2410  -13.2031
            18  C1b C    25.4126  -13.9045
            19  N1c N    26.6381  -13.2226
            20  C1a C    27.8762  -13.9632
            21  C1a C    26.6602  -11.8505
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1


entry: C06932
name: --- - Cyclopentolate
formula: C17H25NO3
kcf:
ATOM        21
            1   C8x C    17.3136  -16.1920
            2   C8x C    17.3136  -17.6000
            3   C8x C    18.5329  -18.3040
            4   C8x C    19.7524  -17.6000
            5   C8y C    19.7524  -16.1920
            6   C8x C    18.5329  -15.4880
            7   C1c C    20.9905  -15.4769
            8   C7a C    22.2026  -16.1766
            9   C1z C    20.9902  -14.0801
            10  C1x C    22.1188  -13.2597
            11  C1x C    21.6873  -11.9329
            12  C1x C    20.2920  -11.9332
            13  C1x C    19.8613  -13.2603
            14  O7a O    23.3917  -15.4899
            15  C1b C    24.5925  -16.1832
            16  O7a O    22.2030  -17.5996
            17  C1b C    25.7872  -15.4932
            18  N1c N    26.9851  -16.1849
            19  C1a C    28.1813  -15.4941
            20  O1a O    19.5822  -14.0801
            21  C1a C    26.9853  -17.5997
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     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    8  14 1
            16   14  15 1
            17    8  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21    9  20 1
            22   18  21 1


entry: C06935
name: --- - Cyproheptadine
formula: C21H21N
kcf:
ATOM        22
            1   C2x C    23.8000  -19.3900
            2   C8y C    22.9600  -18.2700
            3   C8y C    23.2400  -16.8700
            4   C2y C    24.5000  -16.3100
            5   C2x C    25.2000  -19.3900
            6   C8y C    25.7600  -16.9400
            7   C8y C    26.1100  -18.3400
            8   C8x C    22.2600  -15.8900
            9   C8x C    20.9300  -16.3100
            10  C8x C    20.5800  -17.6400
            11  C8x C    21.5600  -18.6200
            12  C8x C    27.4400  -18.7600
            13  C8x C    28.4900  -17.7800
            14  C8x C    28.1400  -16.4500
            15  C8x C    26.8100  -16.0300
            16  C2y C    24.5000  -14.9100
            17  C1x C    25.6900  -14.2100
            18  C1x C    25.6900  -12.8100
            19  N1y N    24.5000  -12.1100
            20  C1x C    23.3100  -12.8100
            21  C1x C    23.3100  -14.2100
            22  C1a C    24.5000  -10.7100
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1


entry: C06939
name: --- - Dantrolene
formula: C14H10N4O5
kcf:
ATOM        23
            1   C8y C    22.7931  -16.4995
            2   C8y C    21.5827  -15.8035
            3   O2x O    23.9276  -15.6748
            4   C8x C    23.2259  -17.8327
            5   C8x C    20.3722  -16.4995
            6   C8x C    21.5827  -14.4001
            7   C8y C    25.0620  -16.4995
            8   C8x C    24.6293  -17.8327
            9   C8x C    19.1618  -15.8035
            10  C8x C    20.3722  -13.7044
            11  C2b C    26.2723  -15.8035
            12  C8y C    19.1618  -14.4001
            13  N2b N    27.4886  -16.4995
            14  N2b N    17.9456  -13.7044 #+
            15  N1y N    28.6991  -15.8035
            16  O3a O    16.7352  -14.4001
            17  O0  O    17.9514  -12.3009 #-
            18  C1x C    30.0301  -16.2443
            19  C5x C    28.7198  -14.3923
            20  C5x C    30.8660  -15.1220
            21  N1x N    30.0560  -13.9813
            22  O5x O    27.6033  -13.5559
            23  O5x O    32.2652  -15.1396
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: C06940
name: --- - Deferoxamine
formula: C25H48N6O8
kcf:
ATOM        39
            1   C5a C    19.5281  -14.8098
            2   C1a C    17.6954  -15.4872
            3   N1c N    20.7019  -15.4872
            4   O5a O    19.5281  -13.4626
            5   C1b C    21.8677  -14.8098
            6   O1b O    20.7019  -16.8343
            7   C1b C    23.0415  -15.4872
            8   C1b C    24.2073  -14.8098
            9   C1b C    25.3810  -15.4872
            10  C1b C    26.5471  -14.8098
            11  N1b N    27.7128  -15.4872
            12  C5a C    28.8789  -14.8098
            13  C1b C    30.0526  -15.4872
            14  O5a O    28.8789  -13.4626
            15  C1b C    31.2185  -14.8098
            16  C5a C    32.9320  -15.4872
            17  N1c N    34.0977  -14.8098
            18  O5a O    32.9320  -16.8343
            19  C1b C    35.2716  -15.4872
            20  O1b O    34.0977  -13.4626
            21  C1b C    36.4575  -14.8328
            22  C1b C    37.6262  -15.5075
            23  N1a N    38.7947  -14.8328
            24  C5a C    19.5281  -14.8098
            25  N1c N    20.7019  -15.4872
            26  O5a O    19.5281  -13.4626
            27  C1b C    21.8677  -14.8098
            28  O1b O    20.7019  -16.8343
            29  C1b C    23.0415  -15.4872
            30  C1b C    24.2073  -14.8098
            31  C1b C    25.3810  -15.4872
            32  C1b C    26.5471  -14.8098
            33  N1b N    27.7128  -15.4872
            34  C5a C    28.8789  -14.8098
            35  C1b C    30.0526  -15.4872
            36  O5a O    28.8789  -13.4626
            37  C1b C    31.2185  -14.8098
            38  C1b C    35.2716  -15.4872
            39  C1b C    36.4575  -14.8328
BOND        38
            1    16  17 1
            2    16  18 2
            3    17  20 1
            4    22  23 1
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     3   5 1
            9     3   6 1
            10    5   7 1
            11    7   8 1
            12    8   9 1
            13    9  10 1
            14   10  11 1
            15   11  12 1
            16   12  13 1
            17   12  14 2
            18   13  15 1
            19   15  24 1
            20   24  25 1
            21   24  26 2
            22   25  27 1
            23   25  28 1
            24   27  29 1
            25   29  30 1
            26   30  31 1
            27   31  32 1
            28   32  33 1
            29   33  34 1
            30   34  35 1
            31   34  36 2
            32   35  37 1
            33   37  16 1
            34   17  19 1
            35   19  21 1
            36   21  38 1
            37   38  39 1
            38   39  22 1


entry: C06941
name: --- - Delavirdine
formula: C22H28N6O3S
kcf:
ATOM        32
            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
BOND        35
            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


entry: C06942
formula: C21H21ClN2O8. HCl
name:
--- 
- Demeclocycline hydrochloride
- Ledermycin hydrochloride
- Demethylchlortetracycline hydrochloride

kcf:
ATOM        33
            1   C1y C    27.8011  -14.6050
            2   C1z C    27.7894  -15.9888
            3   C1y C    29.0038  -13.9160
            4   C1x C    26.5925  -13.9044
            5   C2y C    26.5925  -16.6895
            6   C5x C    28.9863  -16.6895
            7   O1a O    27.7894  -17.3842
            8   C2y C    30.2007  -14.6167
            9   N1c N    29.0097  -12.5149
            10  C1y C    25.3840  -14.6050
            11  C2y C    25.3840  -16.0005
            12  O1a O    26.5984  -18.0964
            13  C2y C    30.1949  -16.0063
            14  O5x O    28.9806  -18.0905
            15  O1a O    31.4151  -13.9220
            16  C1a C    30.2300  -11.8202
            17  C1a C    27.8011  -11.8085
            18  C1y C    24.1697  -13.9044
            19  C5x C    24.1814  -16.7069
            20  C5a C    31.3975  -16.7069
            21  C8y C    22.9611  -14.6167
            22  O1a O    24.1697  -12.5032
            23  C8y C    22.9669  -16.0122
            24  O5x O    24.1231  -18.1081
            25  N1a N    32.6177  -16.0180
            26  O5a O    31.4617  -18.1138
            27  C8y C    21.7467  -13.9160
            28  C8y C    21.7643  -16.7186
            29  C8x C    20.5323  -14.6284
            30  X   Cl   21.7409  -12.5091
            31  C8x C    20.5440  -16.0296
            32  O1a O    21.7760  -18.1255
            33  X   Cl   35.9659  -14.7457
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    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   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1


entry: C06943
name: --- - Desipramine
formula: C18H22N2
kcf:
ATOM        20
            1   C1x C    26.0058  -17.5314
            2   C8y C    25.1622  -16.4197
            3   C8y C    25.4980  -15.0604
            4   N1y N    26.7613  -14.4812
            5   C1x C    27.4143  -17.5566
            6   C8y C    28.0172  -15.1047
            7   C8y C    28.3043  -16.4759
            8   C8x C    24.4890  -14.0902
            9   C8x C    23.1445  -14.4790
            10  C8x C    22.8087  -15.8383
            11  C8x C    23.8177  -16.8082
            12  C8x C    29.6379  -16.9138
            13  C8x C    30.6841  -15.9777
            14  C8x C    30.3972  -14.6065
            15  C8x C    29.0633  -14.1685
            16  C1b C    26.7130  -13.1038
            17  C1b C    27.9394  -12.4214
            18  C1b C    29.1098  -13.1221
            19  N1b N    30.3343  -12.4409
            20  C1a C    31.5713  -13.1808
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1


entry: C06944
name: --- - Desmopressin
formula: C46H64N14O12S2
kcf:
ATOM        74
            1   N1y N    17.3970  -17.6248
            2   C1y C    17.8214  -18.8689
            3   C5a C    17.3970  -16.3108
            4   C1x C    16.0714  -17.6480
            5   C5a C    18.9611  -19.5260
            6   C1x C    16.7632  -19.6654
            7   C1y C    18.5367  -15.6480
            8   O5a O    16.2574  -15.6480
            9   C1x C    15.6877  -18.9097
            10  N1b N    20.1006  -18.8689
            11  O5a O    18.9611  -20.8516
            12  N1x N    18.5367  -14.3281
            13  C1x C    19.6705  -16.3108
            14  C1c C    21.2460  -19.5260
            15  C5x C    19.6821  -13.6712
            16  S3x S    20.8157  -15.6480
            17  C5a C    21.2460  -20.8516
            18  C1b C    22.3855  -18.8689
            19  C1y C    19.6821  -12.3514
            20  O5x O    20.8157  -14.3281
            21  S3x S    21.9552  -16.3108
            22  N1b N    22.3855  -21.5085
            23  O5a O    20.1006  -21.5085
            24  C1b C    23.5251  -19.5260
            25  N1x N    18.5367  -11.6942
            26  C1b C    20.8157  -11.6942
            27  C1x C    23.0948  -15.6480
            28  C1b C    23.5251  -20.8516
            29  C1b C    24.6704  -18.8689
            30  C5x C    18.5367  -10.3803
            31  C5a C    21.9552  -12.3514
            32  C1x C    24.2401  -16.3108
            33  C1y C    20.5483   -9.6536
            34  O5x O    17.3970   -9.7175
            35  N1a N    23.0948  -11.6942
            36  O5a O    21.9552  -13.6712
            37  C5x C    25.3798  -15.6480
            38  N1x N    22.4087  -10.3862
            39  C1b C    20.5657   -7.9370
            40  N1x N    26.5192  -16.3108
            41  O5x O    25.3798  -14.3281
            42  C5x C    24.2809   -9.6536
            43  C1b C    19.4378   -7.2542
            44  C1y C    27.6648  -15.6480
            45  C1y C    26.5425  -10.3862
            46  O5x O    24.2926   -8.3397
            47  C5a C    18.2867   -7.9016
            48  C1b C    28.8042  -16.3108
            49  C5x C    27.6648  -14.0481
            50  C1b C    27.8158   -9.7234
            51  N1x N    26.5192  -13.3912
            52  N1a N    17.1529   -7.2272
            53  O5a O    18.2691   -9.2176
            54  C8y C    29.9438  -15.6480
            55  O5x O    28.8042  -13.3912
            56  C8y C    29.0136  -10.3164
            57  C8x C    31.0777  -16.3049
            58  C8x C    29.9379  -14.3224
            59  C8x C    29.0136  -11.6362
            60  C8x C    30.1591   -9.6594
            61  C8x C    32.2230  -15.6480
            62  C8x C    31.0777  -13.6712
            63  C8x C    30.1591  -12.2932
            64  C8x C    31.2928  -10.3164
            65  C8y C    32.2230  -14.3224
            66  C8x C    31.2928  -11.6362
            67  O1a O    33.3626  -13.6712
            68  C5a C    24.7323  -21.5497
            69  N1a N    25.9527  -20.8462
            70  O5a O    24.7314  -22.9458
            71  N1b N    25.8596  -19.5598
            72  C2c C    27.0791  -18.8602
            73  N1a N    28.2844  -19.5604
            74  N2a N    27.0830  -17.4551
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1
            38   33  39 1
            39   37  40 1
            40   37  41 2
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   44  48 1
            48   44  49 1
            49   45  50 1
            50   45  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1
            54   49  55 2
            55   50  56 1
            56   54  57 2
            57   54  58 1
            58   56  59 2
            59   56  60 1
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   60  64 2
            64   61  65 2
            65   63  66 2
            66   65  67 1
            67    6   9 1
            68   49  51 1
            69   62  65 1
            70   64  66 1
            71   28  68 1
            72   68  69 1
            73   68  70 2
            74   29  71 1
            75   71  72 1
            76   72  73 1
            77   72  74 2


entry: C06946
name: --- - Dexchlorpheniramine
formula: C16H19ClN2
kcf:
ATOM        19
            1   C1c C    22.4221  -17.6989
            2   C8y C    21.2115  -18.3974
            3   C8y C    23.6270  -18.4031
            4   C1b C    22.4221  -16.2960
            5   C8x C    21.2115  -19.8001
            6   C8x C    20.0009  -17.6989
            7   C8x C    23.6213  -19.8001
            8   N5x N    24.8378  -17.6989
            9   C1b C    21.2115  -15.6034
            10  C8x C    20.0009  -20.4986
            11  C8x C    18.7843  -18.3974
            12  C8x C    24.8378  -20.4986
            13  C8x C    26.0485  -18.4031
            14  N1c N    21.2115  -14.2007
            15  C8y C    18.7843  -19.8001
            16  C8x C    26.0485  -19.8001
            17  C1a C    20.0009  -13.4963
            18  C1a C    22.4280  -13.4963
            19  X   Cl   17.5735  -20.4986
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   11  15 2
            20   13  16 1


entry: C06947
name: --- - Dextromethorphan
formula: C18H25NO
kcf:
ATOM        20
            1   C1z C    21.0356  -17.6624
            2   C8y C    21.0413  -16.3280
            3   C1y C    22.1953  -18.3327
            4   C1x C    21.9913  -16.7126
            5   C1x C    19.8759  -18.3268
            6   C8y C    22.2070  -15.6636
            7   C8x C    19.8992  -15.6519
            8   C1y C    23.3551  -17.6741
            9   C1x C    22.1953  -19.6672
            10  C1x C    24.4915  -16.7067
            11  C1x C    19.8759  -19.6672
            12  C1x C    23.3608  -16.3396
            13  C8x C    22.2187  -14.3349
            14  C8y C    19.9109  -14.3173
            15  N1y N    24.5090  -18.3501
            16  C1x C    21.0356  -20.3434
            17  C8x C    21.0706  -13.6588
            18  O2a O    18.7569  -13.6355
            19  C1a C    25.9776  -18.3268
            20  C1a C    17.5912  -14.2940
BOND        23
            1     1   2 1
            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     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Up
            15    9  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20    8  12 1
            21   10  15 1
            22   11  16 1
            23   14  17 1


entry: C06948
name: --- - Diazepam
formula: C16H13ClN2O
kcf:
ATOM        20
            1   C2y C    28.9925  -15.3556
            2   C8y C    28.1495  -14.2448
            3   C8y C    28.4850  -12.8865
            4   N1y N    29.7474  -12.3078
            5   N2x N    30.3998  -15.3108
            6   C5x C    31.0024  -12.9308
            7   C1x C    31.2892  -14.3010
            8   C8x C    27.4768  -11.9171
            9   C8x C    26.1334  -12.3056
            10  C8y C    25.7978  -13.6639
            11  C8x C    26.8060  -14.6330
            12  O5x O    32.0476  -11.9953
            13  X   Cl   24.4315  -14.0587
            14  C8y C    28.3573  -16.6067
            15  C8x C    26.9542  -16.6067
            16  C1a C    29.7691  -10.9314
            17  C8x C    26.2534  -17.8205
            18  C8x C    26.9542  -19.0342
            19  C8x C    28.3573  -19.0342
            20  C8x C    29.0581  -17.8205
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 2


entry: C06949
name: --- - Diazoxide
formula: C8H7ClN2O2S
kcf:
ATOM        14
            1   C8y C    28.2509  -14.7910
            2   C8y C    28.2509  -16.1881
            3   C8x C    29.4608  -16.8866
            4   C8x C    30.6708  -16.1881
            5   C8y C    30.6708  -14.7910
            6   C8x C    29.4608  -14.0924
            7   S2x S    27.0410  -14.0924
            8   N4x N    25.8310  -14.7910
            9   C8y C    25.8310  -16.1881
            10  N5x N    27.0410  -16.8866
            11  X   Cl   31.8993  -14.0814
            12  C1a C    24.6024  -16.8976
            13  O3c O    28.0288  -13.1045
            14  O3c O    26.0530  -13.1045
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13    9  12 1
            14    7  13 2
            15    7  14 2


entry: C06950
name: --- - Dicloxacillin
formula: C19H17Cl2N3O5S
kcf:
ATOM        30
            1   C1y C    29.5782  -13.9150
            2   C5x C    29.5782  -15.2792
            3   N1y N    30.9424  -15.2792
            4   C1y C    30.9424  -13.9150
            5   C1y C    32.2384  -15.6884
            6   C1z C    33.0569  -14.5971
            7   S2x S    32.2384  -13.5058
            8   C1a C    34.0118  -15.5520
            9   C1a C    34.0118  -13.6422
            10  C6a C    32.7158  -17.0526
            11  O6a O    34.0800  -17.0526
            12  O6a O    31.8973  -18.1439
            13  N1b N    28.4187  -13.2329
            14  C5a C    27.2591  -13.9150
            15  O5x O    28.4187  -15.9613
            16  O5a O    27.2591  -15.2792
            17  C8y C    26.0314  -13.2329
            18  C8y C    26.0314  -11.8688
            19  O2x O    24.7339  -11.4472
            20  N5x N    23.9321  -12.5508
            21  C8y C    24.7339  -13.6545
            22  C8y C    24.7339  -16.2464
            23  C8y C    23.5590  -16.9248
            24  C8x C    23.5589  -18.2889
            25  C8x C    24.7403  -18.9709
            26  C8x C    25.9153  -18.2927
            27  C8y C    25.9153  -16.9286
            28  C1a C    27.1350  -11.0669
            29  X   Cl   22.3867  -16.2478
            30  X   Cl   27.0867  -16.2521
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1


entry: C06951
name: --- - Dicyclomine
formula: C19H35NO2
kcf:
ATOM        22
            1   C1z C     1.0552    0.7931
            2   C1y C     1.0517   -0.8069
            3   C7a C     0.3724    0.4034
            4   C1x C     1.7276    0.4034
            5   C1x C     1.0517    1.5828
            6   C1x C     0.3586   -1.2069
            7   C1x C     1.7379   -1.2069
            8   O7a O    -0.3207    0.8517
            9   O7a O     0.3724   -0.3862
            10  C1x C     2.4103    0.7931
            11  C1x C     1.7276    1.9690
            12  C1x C     0.3586   -2.0035
            13  C1x C     1.7379   -2.0035
            14  C1b C    -0.9862    0.4034
            15  C1x C     2.4103    1.5828
            16  C1x C     1.0517   -2.3966
            17  C1b C    -1.6621    0.7931
            18  N1c N    -2.3483    0.4034
            19  C1b C    -3.0276    0.7931
            20  C1b C    -2.3483   -0.3862
            21  C1a C    -3.7034    0.4034
            22  C1a C    -3.0276   -0.7724
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   11  15 1
            23   13  16 1


entry: C06953
name: --- - Didanosine
formula: C10H12N4O3
kcf:
ATOM        17
            1   C1x C    25.6930  -15.8959
            2   C1x C    27.0933  -15.8959
            3   C1y C    27.5260  -14.5641
            4   O2x O    26.3932  -13.7410
            5   C1y C    25.2603  -14.5641
            6   C1b C    23.9403  -14.1352
            7   N4y N    28.8460  -14.1352
            8   C8x C    29.3994  -12.8488
            9   C8y C    29.9051  -15.0575
            10  C8y C    31.1068  -14.3384
            11  N5x N    30.7942  -12.9735
            12  O1a O    22.8958  -15.0756
            13  N5x N    29.8570  -16.4578
            14  C8x C    31.1506  -17.1388
            15  N4x N    32.3522  -16.4197
            16  C8y C    32.3303  -15.0196
            17  O5x O    33.5396  -14.2958
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     7   8 1
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12    8  11 2
            13    6  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   10  16 1
            19   16  17 2


entry: C06954
name: --- - Diethylpropion
formula: C13H19NO
kcf:
ATOM        15
            1   C8y C     0.9103    0.1379
            2   C5a C     0.1897   -0.2759
            3   C8x C     1.6241   -0.2759
            4   C8x C     0.9034    0.9655
            5   C1c C    -0.5241    0.1379
            6   O5a O     0.1897   -1.1035
            7   C8x C     2.3414    0.1379
            8   C8x C     1.6241    1.3828
            9   N1c N    -1.2414   -0.2759
            10  C1a C    -0.5241    0.9655
            11  C8x C     2.3414    0.9655
            12  C1b C    -1.9621    0.1379
            13  C1b C    -1.2414   -1.1035
            14  C1a C    -2.6793   -0.2759
            15  C1a C    -1.9621   -1.5207
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    8  11 1


entry: C06955
name: --- - Digitoxin
formula: C41H64O13
kcf:
ATOM        54
            1   O2a O    31.3316  -18.7733
            2   C1y C    32.5243  -18.0012
            3   C1x C    33.7354  -18.7005
            4   C1y C    34.9465  -18.0012
            5   C1z C    34.9465  -16.6027
            6   C1x C    33.7354  -15.9035
            7   C1x C    32.5243  -16.6027
            8   C1x C    36.1577  -18.7005
            9   C1x C    37.3688  -18.0012
            10  C1y C    37.3688  -16.6027
            11  C1y C    36.1577  -15.9035
            12  C1z C    38.5799  -15.9035
            13  C1z C    38.5799  -14.5050
            14  C1x C    37.3688  -13.8057
            15  C1x C    36.1577  -14.5050
            16  C1x C    39.9100  -16.3356
            17  C1x C    40.7320  -15.2042
            18  C1y C    39.9100  -14.0729
            19  C2y C    40.3487  -12.7213
            20  C2x C    41.7579  -12.7496
            21  C7x C    42.2219  -11.4223
            22  O7x O    41.1031  -10.5709
            23  C1x C    39.9477  -11.3717
            24  O7x O    43.5454  -11.0249
            25  C1a C    38.5799  -13.1065
            26  O1a O    38.5799  -17.3020
            27  C1a C    34.9465  -15.2042
            28  C1y C    30.0807  -18.1338
            29  O2x O    30.0807  -16.7353
            30  C1y C    28.8695  -16.0361
            31  C1y C    27.6584  -16.7353
            32  C1y C    27.6584  -18.1338
            33  C1x C    28.8695  -18.8331
            34  O2a O    26.4473  -16.0361
            35  C1y C    25.2361  -16.7353
            36  O2x O    25.2361  -18.1338
            37  O1a O    26.4473  -18.8331
            38  C1x C    24.0250  -16.0361
            39  C1y C    22.8139  -16.7353
            40  C1y C    22.8139  -18.1338
            41  C1y C    24.0250  -18.8331
            42  O1a O    21.6027  -16.0361
            43  O2x O    20.3916  -16.7353
            44  C1y C    20.3916  -18.1338
            45  O2a O    21.6027  -18.8331
            46  C1y C    19.1805  -16.0361
            47  C1y C    17.9693  -16.7353
            48  C1y C    17.9693  -18.1338
            49  C1x C    19.1805  -18.8331
            50  O1a O    16.7582  -16.0361
            51  O1a O    16.7582  -18.8331
            52  C1a C    28.8692  -14.6184
            53  C1a C    24.0246  -20.2119
            54  C1a C    19.1806  -14.6182
BOND        61
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up


entry: C06956
name: --- - Digoxin
formula: C41H64O14
kcf:
ATOM        55
            1   O2a O    31.3316  -18.7733
            2   C1y C    32.5243  -18.0012
            3   C1x C    33.7354  -18.7005
            4   C1y C    34.9465  -18.0012
            5   C1z C    34.9465  -16.6027
            6   C1x C    33.7354  -15.9035
            7   C1x C    32.5243  -16.6027
            8   C1x C    36.1577  -18.7005
            9   C1x C    37.3688  -18.0012
            10  C1y C    37.3688  -16.6027
            11  C1y C    36.1577  -15.9035
            12  C1z C    38.5799  -15.9035
            13  C1z C    38.5799  -14.5050
            14  C1y C    37.3688  -13.8057
            15  C1x C    36.1577  -14.5050
            16  C1x C    39.9100  -16.3356
            17  C1x C    40.7320  -15.2042
            18  C1y C    39.9100  -14.0729
            19  C2y C    40.3487  -12.7213
            20  C2x C    41.7579  -12.7496
            21  C7x C    42.2219  -11.4223
            22  O7x O    41.1031  -10.5709
            23  C1x C    39.9477  -11.3717
            24  O7x O    43.5454  -11.0249
            25  C1a C    38.5799  -13.1065
            26  O1a O    38.5799  -17.3020
            27  C1a C    34.9465  -15.2042
            28  C1y C    30.0807  -18.1338
            29  O2x O    30.0807  -16.7353
            30  C1y C    28.8695  -16.0361
            31  C1y C    27.6584  -16.7353
            32  C1y C    27.6584  -18.1338
            33  C1x C    28.8695  -18.8331
            34  O2a O    26.4473  -16.0361
            35  C1y C    25.2361  -16.7353
            36  O2x O    25.2361  -18.1338
            37  O1a O    26.4473  -18.8331
            38  C1x C    24.0250  -16.0361
            39  C1y C    22.8139  -16.7353
            40  C1y C    22.8139  -18.1338
            41  C1y C    24.0250  -18.8331
            42  O1a O    21.6027  -16.0361
            43  O2x O    20.3916  -16.7353
            44  C1y C    20.3916  -18.1338
            45  O2a O    21.6027  -18.8331
            46  C1y C    19.1805  -16.0361
            47  C1y C    17.9693  -16.7353
            48  C1y C    17.9693  -18.1338
            49  C1x C    19.1805  -18.8331
            50  O1a O    16.7582  -16.0361
            51  O1a O    16.7582  -18.8331
            52  C1a C    28.8692  -14.6184
            53  C1a C    24.0246  -20.2119
            54  C1a C    19.1806  -14.6182
            55  O1a O    37.3688  -12.4057
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up
            62   14  55 1 #Up


entry: C06957
name: --- - Dihydrotachysterol
formula: C28H46O
kcf:
ATOM        29
            1   C1z C    21.7570  -16.6525
            2   C1y C    21.7512  -18.0141
            3   C1y C    22.9310  -15.9774
            4   C1x C    20.5716  -15.9774
            5   C2y C    20.5773  -18.6890
            6   C1x C    24.1047  -18.0199
            7   C1x C    24.1107  -16.6582
            8   C1c C    22.9368  -14.6157
            9   C1x C    19.3918  -16.6582
            10  C2b C    20.5773  -20.0625
            11  C1x C    19.3976  -18.0199
            12  C2b C    24.1164  -13.9408
            13  C2b C    19.3976  -20.7433
            14  C2b C    25.2962  -14.6217
            15  C2y C    18.2178  -20.0566
            16  C1c C    26.4819  -13.9467
            17  C1y C    18.2178  -18.6949
            18  C1y C    17.0441  -20.7433
            19  C1c C    26.4819  -12.5791
            20  C1x C    17.0441  -18.0141
            21  C1x C    15.8585  -20.0566
            22  C1a C    27.6674  -11.8983
            23  C1a C    25.3079  -11.8924
            24  C1x C    15.8585  -18.6949
            25  O1a O    17.0475  -22.1244
            26  C1a C    18.2178  -17.2903
            27  C1a C    21.7570  -15.2479
            28  C1a C    21.7436  -13.9199
            29  C1a C    27.7070  -14.6586
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24    6   7 1
            25    9  11 1
            26   21  24 1
            27   18  25 1 #Up
            28   17  26 1 #Down
            29    1  27 1 #Up
            30    8  28 1 #Down
            31   16  29 1 #Up


entry: C06958
name: --- - Diltiazem
formula: C22H26N2O4S
kcf:
ATOM        29
            1   C5x C    30.4793  -16.3413
            2   C1y C    29.6360  -15.2302
            3   C1y C    29.9717  -13.8715
            4   S2x S    31.2344  -13.2927
            5   N1y N    31.8870  -16.2966
            6   C8y C    32.4897  -13.9158
            7   C8y C    32.7766  -15.2864
            8   C8x C    34.1096  -15.7241
            9   C8x C    35.1552  -14.7884
            10  C8x C    34.8685  -13.4178
            11  C8x C    33.5352  -12.9801
            12  O5x O    29.7566  -17.5426
            13  C1b C    32.5660  -17.5230
            14  C8y C    28.9632  -12.9018
            15  C8x C    28.9632  -11.4999
            16  C8x C    27.7491  -10.7990
            17  C8y C    26.5350  -11.4999
            18  C8x C    26.5350  -12.9018
            19  C8x C    27.7491  -13.6028
            20  O2a O    25.3382  -10.8087
            21  C1a C    24.1532  -11.4927
            22  O7a O    28.2754  -15.5108
            23  C7a C    27.8367  -16.8326
            24  C1a C    26.4518  -17.1179
            25  O7a O    28.7568  -17.8676
            26  C1b C    33.9905  -17.4786
            27  N1c N    34.6591  -18.6859
            28  C1a C    36.0935  -18.7109
            29  C1a C    33.9326  -19.8941
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1


entry: C06961
name: --- - Diphenidol
formula: C21H27NO
kcf:
ATOM        23
            1   C1d C    28.9397  -16.1084
            2   C8y C    27.7337  -16.8050
            3   C8y C    30.1574  -16.8050
            4   C1b C    28.8755  -14.7151
            5   O1a O    27.5756  -15.2536
            6   C8x C    27.7337  -18.1984
            7   C8x C    26.5336  -16.1084
            8   C8x C    30.1457  -18.1984
            9   C8x C    31.3575  -16.1084
            10  C1b C    30.0874  -14.0184
            11  C8x C    26.5336  -18.8952
            12  C8x C    25.3276  -16.8050
            13  C8x C    31.3518  -18.8952
            14  C8x C    32.5637  -16.8050
            15  C8x C    25.3276  -18.1984
            16  C8x C    32.5578  -18.1984
            17  C1b C    31.2762  -14.7065
            18  N1y N    32.4664  -14.0210
            19  C1x C    33.6566  -14.7099
            20  C1x C    34.8709  -14.0106
            21  C1x C    34.8724  -12.6093
            22  C1x C    33.6822  -11.9203
            23  C1x C    32.4679  -12.6197
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   13  16 2
            16   12  15 2
            17   14  16 1
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1


entry: C06963
name: --- - Dipivefrin - Dipivefrine
formula: C19H29NO5
kcf:
ATOM        25
            1   C8y C    21.7584  -17.0566
            2   C8y C    22.9716  -16.3569
            3   C8x C    21.7584  -18.4506
            4   O7a O    20.5511  -16.3569
            5   C8x C    24.1730  -17.0566
            6   O7a O    22.9716  -14.9629
            7   C8y C    22.9716  -19.1505
            8   C7a C    19.3438  -17.0566
            9   C8x C    24.1730  -18.4506
            10  C7a C    24.1847  -14.2689
            11  C1c C    22.9716  -20.5444
            12  C1d C    18.1367  -16.3569
            13  O7a O    19.3438  -18.4506
            14  C1d C    25.3920  -14.9688
            15  O7a O    24.1847  -12.8691
            16  C1b C    24.1847  -21.2385
            17  O1a O    21.7643  -21.2443
            18  C1a C    16.9235  -17.0509
            19  C1a C    18.0958  -15.0853
            20  C1a C    18.0958  -18.1123
            21  C1a C    26.6343  -14.2396
            22  C1a C    25.4386  -16.1411
            23  C1a C    25.4327  -13.1023
            24  N1b N    25.3920  -20.5386
            25  C1a C    26.5993  -21.2385
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   12  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 1
            23   16  24 1
            24   24  25 1
            25    7   9 2


entry: C06965
name: --- - Disopyramide
formula: C21H29N3O
kcf:
ATOM        25
            1   C8x C    26.6090  -17.5457
            2   C8x C    26.6090  -18.9076
            3   C8x C    27.7884  -19.5885
            4   N5x N    28.9679  -18.9076
            5   C8y C    28.9679  -17.5457
            6   C8x C    27.7884  -16.8647
            7   C8x C    31.3267  -18.9076
            8   C8y C    31.3267  -17.5457
            9   C1d C    30.1473  -16.8647
            10  C8x C    32.5062  -19.5885
            11  C8x C    33.6856  -18.9076
            12  C8x C    33.6856  -17.5457
            13  C8x C    32.5062  -16.8647
            14  C1b C    30.1473  -15.5028
            15  C1b C    31.3288  -14.8207
            16  C5a C    28.1508  -15.7752
            17  N1a N    28.1508  -14.4133
            18  O5a O    26.9950  -16.4548
            19  N1c N    31.3288  -13.3240
            20  C1c C    32.4923  -12.6521
            21  C1c C    30.1334  -12.6337
            22  C1a C    28.9625  -13.3097
            23  C1a C    30.1336  -11.2810
            24  C1a C    33.6474  -13.3190
            25  C1a C    32.4924  -11.2812
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   16  17 1
            19   16  18 2
            20   15  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   20  24 1
            26   20  25 1


entry: C06967
name: --- - Dobutamine
formula: C18H23NO3
kcf:
ATOM        22
            1   C8y C    26.0327  -17.3595
            2   C8x C    27.2497  -16.6666
            3   C8x C    26.0270  -18.7628
            4   C1b C    24.8217  -16.6607
            5   C8y C    28.4609  -17.3711
            6   C8x C    27.2380  -19.4673
            7   C1b C    23.6047  -17.3595
            8   C8y C    28.4550  -18.7686
            9   O1a O    29.6778  -16.6783
            10  N1b N    22.3937  -16.6666
            11  O1a O    29.6662  -19.4730
            12  C1c C    21.1884  -17.3654
            13  C1b C    19.9715  -16.6666
            14  C1a C    21.1884  -18.7628
            15  C1b C    18.7603  -17.3654
            16  C8y C    17.5435  -16.6666
            17  C8x C    16.3382  -17.3654
            18  C8x C    17.5435  -15.2692
            19  C8x C    15.1213  -16.6666
            20  C8x C    16.3382  -14.5646
            21  C8y C    15.1213  -15.2692
            22  O1a O    13.9043  -14.5646
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1


entry: C06969
name: --- - Dorzolamide
formula: C10H16N2O4S3
kcf:
ATOM        19
            1   C8y C    29.3810  -14.1308
            2   C8y C    29.3810  -15.5298
            3   S2x S    28.1918  -13.5012
            4   S2x S    30.7101  -13.7111
            5   C1y C    28.1918  -16.2294
            6   C8x C    30.7101  -15.9496
            7   C1y C    27.0027  -14.1308
            8   O3c O    29.4510  -12.5919
            9   O3c O    27.0726  -12.6618
            10  C8y C    31.4796  -14.8303
            11  C1x C    27.0027  -15.5298
            12  N1b N    28.1918  -17.6284
            13  C1a C    25.8135  -13.5012
            14  S4a S    32.8786  -14.8303
            15  C1b C    27.0027  -18.2580
            16  O3c O    32.8786  -16.4392
            17  O3c O    32.8786  -13.5012
            18  N1a N    34.3476  -14.8303
            19  C1a C    25.8041  -17.5364
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    7  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 2
            17   14  18 1
            18    6  10 2
            19    7  11 1
            20   15  19 1


entry: C06970
name: --- - Doxazosin
formula: C23H25N5O5
kcf:
ATOM        33
            1   C8y C    34.3176  -15.7611
            2   C8y C    34.3117  -17.1590
            3   N5x N    33.1118  -15.0561
            4   C8x C    35.5351  -15.0678
            5   C8x C    35.5234  -17.8639
            6   C8y C    33.0942  -17.8580
            7   C8y C    31.8943  -15.7494
            8   C8y C    36.7409  -15.7725
            9   C8y C    36.7350  -17.1706
            10  N5x N    31.8884  -17.1532
            11  N1a N    33.0942  -19.2620
            12  N1y N    30.6825  -15.0504
            13  O2a O    37.9583  -15.0794
            14  O2a O    37.9466  -17.8756
            15  C1x C    29.4710  -15.7377
            16  C1x C    30.6885  -13.6464
            17  C1a C    39.1700  -15.7842
            18  C1a C    39.1641  -17.1823
            19  C1x C    28.2594  -15.0387
            20  C1x C    29.4826  -12.9416
            21  N1y N    28.2710  -13.6464
            22  C5a C    27.0593  -12.9357
            23  C1y C    25.8418  -13.6347
            24  O5a O    27.0652  -11.5378
            25  O2x O    24.6302  -12.9240
            26  C1x C    25.8361  -15.0328
            27  C8y C    23.4127  -13.6231
            28  O2x O    24.6186  -15.7261
            29  C8y C    23.4070  -15.0270
            30  C8x C    22.2069  -12.9183
            31  C8x C    22.2069  -15.7202
            32  C8x C    20.9894  -13.6231
            33  C8x C    20.9894  -15.0270
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 2
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34    8   9 1
            35   20  21 1
            36   28  29 1
            37   32  33 2


entry: C06971
name: --- - Doxepin
formula: C19H21NO
kcf:
ATOM        21
            1   C1x C    26.3812  -19.3031
            2   C8y C    25.5374  -18.1914
            3   C8y C    25.8732  -16.8319
            4   C2y C    27.1368  -16.2527
            5   O2x O    27.7898  -19.3284
            6   C8y C    28.3929  -16.8762
            7   C8y C    28.6800  -18.2477
            8   C8x C    24.8642  -15.8617
            9   C8x C    23.5196  -16.2505
            10  C8x C    23.1837  -17.6099
            11  C8x C    24.1928  -18.5800
            12  C8x C    30.0137  -18.6856
            13  C8x C    31.0601  -17.7494
            14  C8x C    30.7730  -16.3780
            15  C8x C    29.4390  -15.9400
            16  C2b C    27.1582  -14.8149
            17  C1b C    27.1582  -13.4105
            18  C1b C    28.3829  -12.7036
            19  N1c N    29.5890  -13.4000
            20  C1a C    30.7766  -12.7143
            21  C1a C    29.5893  -14.8178
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1


entry: C06972
name: --- - Dronabinol - delta9-Tetrahydrocannabinol - Tetrahydrocannabinol
formula: C21H30O2
kcf:
ATOM        23
            1   C1y C    18.4115  -16.8533
            2   C8y C    19.5887  -17.5353
            3   C1y C    17.2226  -17.5353
            4   C2x C    18.4172  -15.4895
            5   C8y C    19.5887  -18.9108
            6   C8y C    20.7777  -16.8533
            7   C1z C    17.2226  -18.9108
            8   C1x C    16.0393  -16.8476
            9   C2y C    17.2284  -14.8018
            10  O2x O    18.4115  -19.5926
            11  C8x C    20.7777  -19.5926
            12  C8x C    21.9551  -17.5353
            13  O1a O    20.7777  -15.4838
            14  C1a C    17.2400  -20.5833
            15  C1a C    15.6548  -19.6218
            16  C1x C    16.0393  -15.4838
            17  C1a C    17.2341  -13.4381
            18  C8y C    21.9551  -18.9108
            19  C1b C    23.1382  -19.5926
            20  C1b C    24.3271  -18.9048
            21  C1b C    25.5043  -19.5868
            22  C1b C    26.6933  -18.9048
            23  C1a C    27.8705  -19.5868
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   11  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1
            24    9  16 1
            25   12  18 1


entry: C06973
name: --- - Doxycycline
formula: C22H24N2O8
kcf:
ATOM        32
            1   C1y C    29.4719  -15.4805
            2   C1z C    29.5001  -16.8292
            3   C1y C    30.6543  -14.8205
            4   C1y C    28.3125  -14.7918
            5   C2y C    28.2839  -17.4950
            6   C5x C    30.6142  -17.5236
            7   C2y C    31.8078  -15.5149
            8   C1y C    27.1302  -15.4576
            9   C2y C    27.1888  -16.8119
            10  O1a O    28.2782  -18.8552
            11  C2y C    31.7963  -16.8637
            12  O5x O    30.5665  -18.8839
            13  O1a O    33.0018  -14.8550
            14  C1y C    25.9595  -14.7745
            15  C5x C    25.9480  -17.4892
            16  C5a C    32.9615  -17.5639
            17  C8y C    24.7885  -15.4462
            18  C8y C    24.7828  -16.8062
            19  O5x O    25.9480  -18.8436
            20  N1a N    34.1496  -16.8981
            21  O5a O    32.9897  -18.9240
            22  C8x C    23.6003  -14.7688
            23  C8y C    23.6062  -17.4835
            24  C8x C    22.4295  -15.4518
            25  C8x C    22.4295  -16.8119
            26  O1a O    23.6062  -18.8436
            27  C1a C    25.9647  -13.0615
            28  N1c N    30.6767  -12.6317
            29  C1a C    31.8769  -11.9648
            30  C1a C    29.4989  -11.9258
            31  O1a O    28.3024  -13.0752
            32  O1a O    29.4467  -18.2002
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1


entry: C06975
name: --- - Echothiophate
formula: C9H23NO3PS
kcf:
ATOM        15
            1   O2b O    18.7894  -17.7623
            2   P1b P    19.9999  -17.0614
            3   S2a S    21.2104  -17.7551
            4   C1b C    22.4210  -17.0543
            5   C1b C    23.6315  -17.7480
            6   N1d N    24.8421  -17.0471 #+
            7   C1a C    26.0526  -17.7410
            8   O3b O    18.7824  -16.3606
            9   C1b C    18.7911  -19.1640
            10  C1a C    17.5779  -19.8661
            11  O2b O    21.2103  -16.3534
            12  C1b C    21.2026  -14.9518
            13  C1a C    22.4127  -14.2441
            14  C1a C    24.8390  -15.6455
            15  C1a C    26.0526  -16.3394
BOND        14
            1     2   8 2
            2     3   4 1
            3     1   9 1
            4     1   2 1
            5     9  10 1
            6     4   5 1
            7     2  11 1
            8    11  12 1
            9     5   6 1
            10   12  13 1
            11    2   3 1
            12    6  14 1
            13    6   7 1
            14    6  15 1


entry: C06976
name: --- - Edrophonium
formula: C10H16NO
kcf:
ATOM        12
            1   C8y C    30.5323  -15.8784
            2   N1d N    30.5323  -14.5456 #+
            3   C8x C    29.3750  -16.5448
            4   C8x C    31.6840  -16.5448
            5   C1b C    30.5325  -13.0491
            6   C1a C    28.9131  -14.5282
            7   C1a C    32.0757  -14.5282
            8   C8y C    29.3750  -17.8718
            9   C8x C    31.6840  -17.8718
            10  C1a C    29.2700  -12.2483
            11  C8x C    30.5323  -18.5381
            12  O1a O    28.2293  -18.5381
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  11 2


entry: C06977
name: --- - Enalapril
formula: C20H28N2O5
kcf:
ATOM        27
            1   N1y N    30.5806  -14.9711
            2   C1x C    30.5686  -13.5683
            3   C5a C    29.3740  -15.6916
            4   C1y C    31.9107  -15.3846
            5   C1x C    31.8948  -13.1249
            6   C1c C    28.1557  -15.0004
            7   O5a O    29.3915  -17.0916
            8   C1x C    32.7232  -14.2464
            9   N1b N    26.9666  -15.7210
            10  C1a C    28.1440  -13.6004
            11  C1c C    25.7482  -15.0238
            12  C1b C    24.5415  -15.7444
            13  C7a C    25.7364  -13.6297
            14  C1b C    23.3290  -15.0532
            15  O7a O    24.5181  -12.9502
            16  O7a O    26.9255  -12.9267
            17  C8y C    22.1223  -15.7736
            18  C8x C    20.8948  -15.0886
            19  C8x C    19.6967  -15.8039
            20  C8x C    19.6474  -17.1990
            21  C8x C    20.9446  -17.8840
            22  C8x C    22.1427  -17.1688
            23  C1b C    23.2870  -13.6836
            24  C1a C    22.0752  -13.0058
            25  C6a C    31.9107  -16.7799
            26  O6a O    30.6683  -17.4967
            27  O6a O    33.1107  -17.4733
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17    5   8 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   15  23 1
            25   23  24 1
            26    4  25 1 #Up
            27   25  26 2
            28   25  27 1


entry: C06978
name: --- - Encainide
formula: C22H28N2O2
kcf:
ATOM        26
            1   C8y C    35.2100  -18.9700
            2   C8y C    36.4000  -18.2700
            3   N1b N    34.0200  -18.2700
            4   C8x C    35.2100  -20.3700
            5   C1b C    36.4000  -16.8700
            6   C8x C    37.6600  -18.9700
            7   C5a C    32.7600  -18.9700
            8   C8x C    36.4000  -21.0700
            9   C1b C    37.6600  -16.1700
            10  C8x C    37.6600  -20.3700
            11  C8y C    31.5700  -18.2700
            12  O5a O    32.7600  -20.3700
            13  C1y C    38.8500  -16.8700
            14  C8x C    30.3800  -18.9700
            15  C8x C    31.5700  -16.9400
            16  C1x C    38.8500  -18.2700
            17  N1y N    40.0400  -16.1700
            18  C8x C    29.1900  -18.3400
            19  C8x C    30.3800  -16.2400
            20  C1x C    40.0400  -18.9700
            21  C1x C    41.3000  -16.8700
            22  C8y C    29.1900  -16.9400
            23  C1x C    41.3000  -18.2700
            24  O2a O    27.9300  -16.2400
            25  C1a C    26.7400  -16.9400
            26  C1a C    40.0228  -14.7701
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 2
            14   11  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25    8  10 1
            26   19  22 1
            27   21  23 1
            28   17  26 1


entry: C06979
name: --- - Enoxacin
formula: C15H17FN4O3
kcf:
ATOM        23
            1   C8y C    22.3469  -17.3424
            2   C8y C    22.3528  -15.9491
            3   N4y N    23.5535  -18.0535
            4   N5x N    21.1462  -18.0535
            5   C8y C    23.5652  -15.2613
            6   C8x C    21.1462  -15.2496
            7   C8x C    24.7660  -17.3598
            8   C1b C    23.5418  -19.4523
            9   C8y C    19.9337  -17.3481
            10  C8y C    24.7718  -15.9608
            11  O5x O    23.5768  -13.8566
            12  C8y C    19.9279  -15.9434
            13  C1a C    22.3236  -20.1461
            14  N1y N    18.7154  -18.0476
            15  C6a C    25.9958  -15.2730
            16  X   F    18.7154  -15.2496
            17  C1x C    18.7154  -19.4523
            18  C1x C    17.5030  -17.3424
            19  O6a O    27.2024  -15.9784
            20  O6a O    26.0017  -13.8682
            21  C1x C    17.5030  -20.1461
            22  C1x C    16.2907  -18.0476
            23  N1x N    16.2907  -19.4523
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 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1


entry: C06980
name: --- - Esmolol
formula: C16H25NO4
kcf:
ATOM        21
            1   C8y C    30.1234  -16.0990
            2   C8x C    28.9178  -16.8212
            3   C8x C    30.1001  -14.7012
            4   O2a O    31.3466  -16.7863
            5   C8x C    27.6247  -16.1399
            6   C8x C    28.8770  -14.0255
            7   C1b C    32.5520  -16.0640
            8   C8y C    27.6714  -14.7361
            9   C1c C    33.7752  -16.7513
            10  C1b C    26.4484  -14.0605
            11  C1b C    34.9692  -16.0291
            12  O1a O    33.7926  -18.1491
            13  C1b C    25.2544  -14.7770
            14  N1b N    36.1922  -16.7106
            15  C7a C    24.0255  -14.1014
            16  C1c C    37.3979  -15.9884
            17  O7a O    22.8256  -14.8177
            18  O7a O    24.0079  -12.7035
            19  C1a C    38.6209  -16.6756
            20  C1a C    37.3746  -14.5905
            21  C1a C    21.6025  -14.1421
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    6   8 2


entry: C06984
name: --- - Ethambutol
formula: C10H24N2O2
kcf:
ATOM        14
            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
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: C06986
name: --- - Spirodilactone
formula: C11H8O4
kcf:
ATOM        15
            1   C1z C     0.4586   -0.1828
            2   C8y C    -0.3207    0.0759
            3   O7x O     0.9448    0.4793
            4   O7x O     0.0310   -0.8931
            5   C1x C     1.2655   -0.3724
            6   C8y C    -0.3172    0.8966
            7   C8x C    -1.0276   -0.3379
            8   C7x C     0.4655    1.1483
            9   C7x C     0.5724   -1.5138
            10  C1x C     1.3345   -1.1931
            11  C8x C    -1.0276    1.3103
            12  C8x C    -1.7448    0.0724
            13  O7x O     0.7276    1.9310
            14  O7x O     0.3862   -2.3172
            15  C8x C    -1.7448    0.8966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13    9  14 2
            14   11  15 1
            15    6   8 1
            16    9  10 1
            17   12  15 2


entry: C06988
formula: C6H6Cl6
name:
--- 
- beta-1,2,3,4,5,6-Hexachlorocyclohexane
- beta-Hexachlorocyclohexane
- beta-BHC
- beta-Lindane

kcf:
ATOM        12
            1   C1y C     3.8042   -8.6292
            2   C1y C     3.8042   -9.4583
            3   C1y C     4.5245   -9.8750
            4   C1y C     5.2407   -9.4583
            5   C1y C     5.2407   -8.6292
            6   C1y C     4.5245   -8.2167
            7   X   Cl    3.0857   -8.2163
            8   X   Cl    4.5256  -10.7042
            9   X   Cl    5.9596   -8.2172
            10  X   Cl    4.5256   -7.3875
            11  X   Cl    3.0857   -9.8754
            12  X   Cl    5.9596   -9.8745
BOND        12
            1     6   1 1
            2     1   7 1 #Up
            3     1   2 1
            4     3   8 1 #Up
            5     2   3 1
            6     5   9 1 #Up
            7     3   4 1
            8     6  10 1 #Down
            9     4   5 1
            10    2  11 1 #Down
            11    5   6 1
            12    4  12 1 #Down


entry: C06989
name: --- - delta-3,4,5,6-Tetrachlorocyclohexene - 3,4,5,6-Tetrachlorocyclohexene
formula: C6H6Cl4
kcf:
ATOM        10
            1   C1y C     5.3773  -11.6845
            2   C1y C     4.6669  -11.2741
            3   C1y C     5.3773  -12.5128
            4   X   Cl    6.0987  -11.2741
            5   C1y C     3.9455  -11.6845
            6   C2x C     4.6669  -12.9307
            7   X   Cl    6.0987  -12.9307
            8   C2x C     3.9455  -12.5128
            9   X   Cl    4.6697  -10.4491
            10  X   Cl    3.2324  -11.2697
BOND        10
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     5   8 1
            7     6   8 2
            8     2   9 1
            9     1   2 1
            10    5  10 1


entry: C06990
name: --- - Chlorobenzene - Monochlorobenzene - Benzene chloride - Phenyl chloride
formula: C6H5Cl
kcf:
ATOM        7
            1   C8y C     0.5103    0.2966
            2   C8x C     0.5103   -0.5345
            3   C8x C    -0.2034    0.7103
            4   X   Cl    1.2310    0.7103
            5   C8x C    -0.2034   -0.9448
            6   C8x C    -0.9207    0.2966
            7   C8x C    -0.9207   -0.5345
BOND        7
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   7 2


entry: C06996
name: --- - Fenfluramine
formula: C12H16F3N
kcf:
ATOM        16
            1   C8y C    23.3738  -17.9142
            2   C8x C    24.5844  -18.6101
            3   C8x C    23.3621  -16.5047
            4   C1b C    22.1632  -18.6101
            5   C8y C    25.8008  -17.9083
            6   C8x C    24.5844  -15.7971
            7   C1c C    20.9409  -17.9142
            8   C8x C    25.8008  -16.5047
            9   C1d C    27.0231  -18.6101
            10  N1b N    19.7245  -18.6101
            11  C1a C    20.9409  -16.5047
            12  X   F    28.3214  -19.3996
            13  X   F    27.6664  -17.5574
            14  X   F    26.2511  -19.7564
            15  C1b C    18.5022  -17.9142
            16  C1a C    17.2856  -18.6101
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16    6   8 1


entry: C06997
name: --- - Fenoprofen
formula: C15H14O3
kcf:
ATOM        18
            1   C8y C    31.9200  -13.1600
            2   C8x C    31.9200  -14.4900
            3   O2a O    30.6600  -12.4600
            4   C8x C    33.1800  -12.4600
            5   C8y C    33.1800  -15.2600
            6   C8y C    29.4700  -13.1600
            7   C8x C    34.3700  -13.1600
            8   C8x C    34.3700  -14.4900
            9   C1c C    33.1800  -16.6600
            10  C8x C    28.2800  -12.4600
            11  C8x C    29.4700  -14.4900
            12  C6a C    34.3700  -17.2900
            13  C1a C    31.9200  -17.2900
            14  C8x C    27.0200  -13.1600
            15  C8x C    28.2800  -15.2600
            16  O6a O    35.5600  -16.6600
            17  O6a O    34.3700  -18.7600
            18  C8x C    27.0200  -14.5600
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   14  18 2
            18    7   8 2
            19   15  18 1


entry: C06999
formula: C32H39NO4
name:
--- 
- Fexofenadine
- 4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)- alpha,alpha-dimethylbenzeneacetic acid

kcf:
ATOM        37
            1   C8x C    24.0878  -18.8016
            2   C8x C    24.0878  -20.2039
            3   C8x C    25.3021  -20.9050
            4   C8x C    26.5166  -20.2039
            5   C8y C    26.5166  -18.8016
            6   C8x C    25.3021  -18.1005
            7   C8x C    28.9454  -20.2039
            8   C8y C    28.9454  -18.8016
            9   C1d C    27.7310  -18.1005
            10  C8x C    30.1598  -20.9050
            11  C8x C    31.3742  -20.2039
            12  C8x C    31.3742  -18.8016
            13  C8x C    30.1598  -18.1005
            14  C1y C    27.7310  -16.6982
            15  C1x C    28.9475  -15.9959
            16  C1x C    28.9475  -14.5936
            17  N1y N    27.7330  -13.8924
            18  C1x C    26.5166  -14.5948
            19  C1x C    26.5166  -15.9971
            20  O1a O    26.5166  -17.3993
            21  C1b C    27.7330  -12.4914
            22  C1b C    28.9480  -11.7899
            23  C1b C    30.1456  -12.4815
            24  C1c C    31.3347  -11.7951
            25  C8y C    32.5280  -12.4842
            26  O1a O    31.3349  -10.3881
            27  C8x C    32.5280  -13.8933
            28  C8x C    33.7424  -14.5946
            29  C8y C    34.9567  -13.8934
            30  C8x C    34.9568  -12.4843
            31  C8x C    33.7425  -11.7831
            32  C1d C    36.1702  -14.5941
            33  C6a C    37.3671  -13.9029
            34  O6a O    38.5566  -14.5898
            35  O6a O    37.3672  -12.4917
            36  C1a C    35.1787  -15.5857
            37  C1a C    37.1618  -15.5857
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1


entry: C07001
name: --- - Flecainide
formula: C17H20F6N2O3
kcf:
ATOM        28
            1   C1x C    22.8900  -14.9800
            2   C1x C    22.8900  -16.3800
            3   N1x N    24.1500  -17.0800
            4   C1y C    25.3400  -16.3800
            5   C1x C    25.3400  -14.9800
            6   C1x C    24.1500  -14.2800
            7   C1b C    26.6000  -17.0800
            8   N1b N    27.7900  -16.3800
            9   C5a C    28.9800  -17.0800
            10  C8y C    30.1700  -16.3800
            11  O5a O    28.9800  -18.4800
            12  C8y C    31.3600  -17.0800
            13  C8x C    32.5500  -16.3800
            14  C8x C    32.5500  -14.9800
            15  C8y C    31.3600  -14.2800
            16  C8x C    30.1700  -14.9800
            17  O2a O    31.3600  -12.8800
            18  C1b C    32.6200  -12.1100
            19  C1d C    33.8100  -12.8100
            20  X   F    35.0000  -13.5100
            21  X   F    33.1100  -14.0700
            22  X   F    34.5100  -11.6200
            23  O2a O    31.3600  -18.4800
            24  C1b C    32.5500  -19.1800
            25  C1d C    33.7400  -18.4800
            26  X   F    34.9300  -17.7800
            27  X   F    34.4400  -19.6700
            28  X   F    33.0400  -17.2200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   25  28 1


entry: C07004
name: --- - Fludrocortisone
formula: C21H29FO5
kcf:
ATOM        27
            1   C1x C    25.8300  -17.7800
            2   C5x C    25.8300  -19.1800
            3   C2x C    27.0200  -19.8800
            4   C2y C    28.2800  -19.1800
            5   C1z C    28.2800  -17.7800
            6   C1x C    27.0200  -17.0800
            7   C1x C    29.4700  -19.8800
            8   C1x C    30.6600  -19.1800
            9   C1y C    30.6600  -17.7800
            10  C1z C    29.4700  -17.0800
            11  C1y C    31.8500  -17.0800
            12  C1z C    31.8500  -15.6800
            13  C1x C    30.6600  -14.9800
            14  C1y C    29.4700  -15.6800
            15  C1x C    33.1800  -17.5000
            16  C1x C    34.0200  -16.3800
            17  C1z C    33.1800  -15.2600
            18  O5x O    24.6400  -19.8800
            19  C1a C    28.2800  -16.3800
            20  O1a O    28.2800  -14.9800
            21  C1a C    31.8500  -14.2800
            22  C5a C    33.1800  -13.5100
            23  X   F    29.4700  -18.4800
            24  O1a O    34.5100  -14.9100
            25  C1b C    34.4400  -12.8100
            26  O5a O    31.9900  -12.8100
            27  O1a O    35.6300  -13.5100
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     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


entry: C07005
name: --- - Flunisolide - Flunisolide anhydrous
formula: C24H31FO6
kcf:
ATOM        31
            1   C2x C    24.8590  -16.7061
            2   C5x C    24.8590  -18.0877
            3   C2x C    26.0554  -18.7785
            4   C2y C    27.2519  -18.0877
            5   C1z C    27.2519  -16.7061
            6   C2x C    26.0554  -16.0154
            7   C1y C    28.4483  -18.7785
            8   C1x C    29.6447  -18.0877
            9   C1y C    29.6447  -16.7061
            10  C1y C    28.4483  -16.0154
            11  C1y C    30.8412  -16.0154
            12  C1z C    30.8412  -14.6338
            13  C1x C    29.6447  -13.9430
            14  C1y C    28.4483  -14.6338
            15  C1x C    32.1551  -16.4422
            16  C1y C    32.9672  -15.3246
            17  C1z C    32.1551  -14.2069
            18  O5x O    23.6625  -18.7785
            19  C1a C    27.2519  -15.3246
            20  O1a O    27.2539  -13.9442
            21  C1a C    30.8412  -13.2522
            22  X   F    28.4483  -20.1600
            23  O2x O    34.2811  -14.8976
            24  C1z C    34.2811  -13.5161
            25  O2x O    32.9672  -13.0892
            26  C1a C    34.2811  -12.1267
            27  C1a C    35.6705  -13.5161
            28  C5a C    32.1551  -12.1227
            29  O5a O    33.3668  -11.4230
            30  C1b C    30.9830  -11.4464
            31  O1a O    29.7902  -12.1356
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   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    7  22 1 #Down
            26   16  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   17  25 1 #Down
            30   24  26 1
            31   24  27 1
            32   17  28 1 #Up
            33   28  29 2
            34   28  30 1
            35   30  31 1


entry: C07006
name: --- - Fluocinolone
formula: C21H26F2O6
kcf:
ATOM        29
            1   C2x C    26.4600  -16.5200
            2   C5x C    26.4600  -17.9200
            3   C2x C    27.6500  -18.6200
            4   C2y C    28.8400  -17.9200
            5   C1z C    28.8400  -16.5200
            6   C2x C    27.6500  -15.8900
            7   C1y C    30.0300  -18.6200
            8   C1x C    31.2200  -17.9200
            9   C1y C    31.2200  -16.5200
            10  C1z C    30.0300  -15.8900
            11  C1y C    32.4800  -15.8900
            12  C1z C    32.4800  -14.4900
            13  C1x C    31.2200  -13.7900
            14  C1y C    30.0300  -14.4900
            15  C1x C    33.7400  -16.3100
            16  C1y C    34.5800  -15.1900
            17  C1z C    33.7400  -14.0700
            18  O5x O    25.2700  -18.6200
            19  C1a C    28.8400  -15.1900
            20  O1a O    28.8400  -13.7900
            21  C1a C    32.4800  -13.0900
            22  C5a C    33.7400  -11.9700
            23  X   F    30.0300  -17.2200
            24  X   F    30.0300  -20.0200
            25  O5a O    35.0000  -11.2700
            26  C1b C    32.6200  -11.2700
            27  O1a O    31.4300  -11.9700
            28  O1a O    35.0923  -13.7077
            29  O1a O    35.9800  -15.1900
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27    7  24 1 #Down
            28   22  25 2
            29   22  26 1
            30   26  27 1
            31   17  28 1 #Down
            32   16  29 1 #Down


entry: C07010
name: --- - Fluphenazine
formula: C22H26F3N3OS
kcf:
ATOM        30
            1   C8y C    20.3214  -19.6630
            2   N1y N    21.5287  -18.9688
            3   C8y C    20.3214  -21.0568
            4   C8x C    19.1084  -18.9688
            5   C8y C    22.7533  -19.6863
            6   C1b C    21.5287  -17.5517
            7   S2x S    21.5287  -21.7450
            8   C8x C    19.1084  -21.7450
            9   C8x C    17.9012  -19.6863
            10  C8y C    22.7533  -21.0334
            11  C8x C    23.9665  -18.9864
            12  C1b C    22.7533  -16.8518
            13  C8x C    17.9012  -21.0334
            14  C8x C    23.9665  -21.7333
            15  C8y C    25.1912  -19.6980
            16  C1b C    22.7533  -15.4463
            17  C8x C    25.1912  -21.0217
            18  N1y N    23.9665  -14.7464
            19  C1x C    23.9082  -13.3468
            20  C1x C    25.1738  -15.4463
            21  C1x C    25.1912  -12.6586
            22  C1x C    26.4044  -14.7349
            23  N1y N    26.4044  -13.3701
            24  C1b C    27.6874  -12.6994
            25  C1b C    28.8976  -13.4271
            26  O1a O    30.1262  -12.7465
            27  C1d C    26.4233  -18.9892
            28  X   F    27.5800  -18.2700
            29  X   F    27.0900  -20.1600
            30  X   F    25.6900  -17.7800
BOND        33
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   24  25 1
            29   25  26 1
            30   15  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1


entry: C07014
name: --- - Fluvastatin
formula: C24H26FNO4
kcf:
ATOM        30
            1   C8y C    25.2700  -14.1400
            2   C8x C    25.2700  -15.5400
            3   C8x C    26.4600  -16.2400
            4   C8y C    27.7200  -15.5400
            5   C8x C    27.7200  -14.1400
            6   C8x C    26.4600  -13.4400
            7   X   F    24.0800  -13.4400
            8   C8y C    28.9100  -16.2400
            9   C8y C    29.4000  -17.5700
            10  C8y C    30.7300  -17.5700
            11  N4y N    31.1500  -16.2400
            12  C8y C    30.0300  -15.4000
            13  C8x C    28.7000  -18.7600
            14  C8x C    29.4000  -20.0200
            15  C8x C    30.8000  -20.0200
            16  C8x C    31.5000  -18.7600
            17  C2b C    30.0300  -14.0000
            18  C1a C    33.6000  -16.2400
            19  C1c C    32.4100  -15.5400
            20  C1a C    32.4100  -14.1400
            21  C2b C    31.2200  -13.3000
            22  C1c C    31.2200  -11.9000
            23  C1b C    32.4100  -11.2000
            24  C1c C    33.6000  -11.9000
            25  C1b C    34.7900  -11.2000
            26  C6a C    35.9800  -11.9000
            27  O6a O    37.1700  -11.2000
            28  O6a O    35.9800  -13.3000
            29  O1a O    30.0300  -11.2000
            30  O1a O    33.6000  -13.3000
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 2
            19   12  17 1
            20   18  19 1
            21   11  19 1
            22   19  20 1
            23   17  21 2
            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   26  28 2
            31   22  29 1 #Up
            32   24  30 1 #Up


entry: C07016
name: --- - Fosinopril
formula: C30H46NO7P
kcf:
ATOM        39
            1   C8x C    22.8900  -14.6300
            2   C8x C    22.8900  -16.0300
            3   C8x C    24.0800  -16.7300
            4   C8x C    25.3400  -16.0300
            5   C8y C    25.3400  -14.6300
            6   C8x C    24.0800  -13.9300
            7   C1b C    26.5300  -13.9300
            8   C1b C    27.7900  -14.6300
            9   C1b C    28.9800  -13.9300
            10  C1b C    30.1700  -14.6300
            11  P1a P    31.4300  -13.9300
            12  C1b C    32.6200  -14.6300
            13  C5a C    33.8100  -13.9300
            14  N1y N    35.0700  -14.6300
            15  O3b O    31.4300  -12.4600
            16  O5a O    33.8100  -12.5300
            17  C1x C    35.4900  -15.9600
            18  C1y C    36.8900  -15.9600
            19  C1x C    37.3100  -14.6300
            20  C1y C    36.1900  -13.7900
            21  C1y C    37.5900  -17.2200
            22  C1x C    36.8900  -18.4100
            23  C1x C    37.5900  -19.6000
            24  C1x C    38.9900  -19.6000
            25  C1x C    39.6900  -18.4100
            26  C1x C    38.9900  -17.2200
            27  C6a C    36.1900  -12.3900
            28  O6a O    37.3800  -11.6900
            29  O6a O    35.0000  -11.6900
            30  O2b O    31.4300  -15.4700
            31  C1c C    31.4300  -16.8700
            32  O7a O    30.2400  -17.5700
            33  C1c C    32.6200  -17.5700
            34  C1a C    33.8100  -16.8700
            35  C1a C    32.6200  -18.9700
            36  C7a C    29.0500  -16.8700
            37  C1b C    27.8600  -17.5700
            38  O7a O    29.0500  -15.4700
            39  C1a C    26.6700  -16.8700
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   18  21 1 #Up
            29   20  27 1 #Down
            30   27  28 1
            31   27  29 2
            32   11  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1
            36   33  34 1
            37   33  35 1
            38   32  36 1
            39   36  37 1
            40   36  38 2
            41   37  39 1


entry: C07022
name: --- - Glyburide - Glibenclamide
formula: C23H28ClN3O5S
kcf:
ATOM        33
            1   C8y C    26.8252  -19.4896
            2   C8y C    26.8192  -18.0900
            3   C8x C    28.0263  -20.1953
            4   C5a C    25.6122  -20.1836
            5   C8x C    28.0322  -17.3962
            6   O2a O    25.6122  -17.3905
            7   C8y C    29.2393  -19.5012
            8   N1b N    24.4051  -19.4896
            9   O5a O    25.6122  -21.5831
            10  C8x C    29.2451  -18.1017
            11  C1a C    25.6181  -15.9967
            12  X   Cl   30.4405  -20.2010
            13  C1b C    23.1982  -20.1836
            14  C1b C    21.9911  -19.4838
            15  C8y C    20.7840  -20.1836
            16  C8x C    20.7840  -21.5772
            17  C8x C    19.5769  -19.4838
            18  C8x C    19.5710  -22.2770
            19  C8x C    18.3639  -20.1836
            20  C8y C    18.3698  -21.5772
            21  S4a S    17.1628  -22.2712
            22  N1b N    15.9557  -21.5772
            23  O3c O    17.1628  -23.6707
            24  O3c O    17.1802  -20.7200
            25  C5a C    14.7428  -22.2712
            26  N1b N    13.5358  -21.5714
            27  O5a O    14.7428  -23.6648
            28  C1y C    12.3287  -22.2712
            29  C1x C    12.3287  -23.6648
            30  C1x C    11.1216  -21.5714
            31  C1x C    11.1216  -24.3646
            32  C1x C     9.9145  -22.2712
            33  C1x C     9.9145  -23.6648
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34   19  20 1
            35   32  33 1


entry: C07023
name: --- - Granisetron
formula: C18H24N4O
kcf:
ATOM        23
            1   C1x C    26.5300  -16.4500
            2   C1x C    26.6700  -15.5400
            3   C1y C    27.6500  -16.1700
            4   C1y C    27.9300  -15.0500
            5   N1y N    26.7400  -13.7900
            6   C1x C    29.4000  -16.1700
            7   C1x C    29.1200  -15.0500
            8   C1y C    30.3800  -16.6600
            9   N1b N    31.4300  -17.5700
            10  C5a C    32.5500  -17.5700
            11  C8y C    33.1100  -16.5200
            12  O5a O    33.1100  -18.6200
            13  C1a C    26.0400  -12.6700
            14  C1x C    25.5500  -15.0500
            15  C8y C    34.4400  -16.5200
            16  C8y C    34.8600  -15.2600
            17  N4y N    33.8100  -14.4900
            18  N5x N    32.6900  -15.2600
            19  C8x C    35.3500  -17.5000
            20  C8x C    36.6100  -17.2200
            21  C8x C    37.0300  -15.9600
            22  C8x C    36.1200  -14.9800
            23  C1a C    33.8100  -13.1600
BOND        26
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11    4   5 1
            12    7   8 1
            13    5  13 1
            14    2  14 1
            15    1  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  18 2
            21   15  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   16  22 2
            26   17  23 1


entry: C07024
name: --- - 3'-Keto-3'-deoxy-ATP
formula: C10H14N5O13P3
kcf:
ATOM        31
            1   N4y N     2.5035    0.4759
            2   C8y C     3.1276    0.0414
            3   C1y C     1.7448    0.2310
            4   C8x C     2.7862    1.3000
            5   C8y C     3.8552    0.5759
            6   N5x N     3.2103   -0.7966
            7   O2x O     1.0724    0.7345
            8   C1y C     1.4897   -0.5069
            9   N5x N     3.6414    1.2966
            10  C8y C     4.5966    0.2517
            11  C8x C     3.9897   -1.1448
            12  C1y C     0.4172    0.2655
            13  C5x C     0.6724   -0.5069
            14  O1a O     1.9655   -1.1793
            15  N5x N     4.6931   -0.6241
            16  N1a N     5.2517    0.7379
            17  C1b C    -0.3621    0.5172
            18  O5x O     0.2345   -1.2414
            19  O2b O    -0.9724   -0.0345
            20  P1b P    -1.8000   -0.0345
            21  O2c O    -2.6241   -0.0345
            22  O1c O    -1.8035   -0.8586
            23  O3b O    -1.8035    0.7897
            24  P1b P    -3.4483   -0.0310
            25  O2c O    -4.2724   -0.0310
            26  O1c O    -3.4517   -0.8552
            27  O3b O    -3.4517    0.7966
            28  P1b P    -5.1000   -0.0276
            29  O1c O    -5.1034   -0.8517
            30  O1c O    -5.9241   -0.0207
            31  O3b O    -5.1034    0.8000
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1


entry: C07025
name: --- - 3'-Keto-3'-deoxy-AMP
formula: C10H12N5O7P
kcf:
ATOM        23
            1   N4y N     0.9448    0.4655
            2   C8y C     1.5724    0.0310
            3   C1y C     0.1862    0.2172
            4   C8x C     1.2276    1.2862
            5   C8y C     2.3000    0.5655
            6   N5x N     1.6517   -0.8069
            7   O2x O    -0.4828    0.7172
            8   C1y C    -0.0690   -0.5207
            9   N5x N     2.0828    1.2793
            10  C8y C     3.0379    0.2379
            11  C8x C     2.4310   -1.1552
            12  C1y C    -1.1379    0.2517
            13  C5x C    -0.8862   -0.5207
            14  O1a O     0.4103   -1.1897
            15  N5x N     3.1345   -0.6414
            16  N1a N     3.6931    0.7241
            17  C1b C    -1.9207    0.5034
            18  O5x O    -1.3724   -1.1897
            19  O2b O    -2.5310   -0.0483
            20  P1b P    -3.3552   -0.0483
            21  O1c O    -3.3621   -0.8759
            22  O1c O    -4.1828   -0.0483
            23  O3b O    -3.3621    0.7793
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1


entry: C07026
name: --- - 3'-Amino-3'-deoxy-AMP
formula: C10H15N6O6P
kcf:
ATOM        23
            1   N4y N     0.9448    0.4621
            2   C8y C     1.5690    0.0276
            3   C1y C     0.1828    0.2172
            4   C8x C     1.2241    1.2862
            5   C8y C     2.2966    0.5621
            6   N5x N     1.6483   -0.8103
            7   O2x O    -0.4862    0.7172
            8   C1y C    -0.0724   -0.5207
            9   N5x N     2.0793    1.2828
            10  C8y C     3.0345    0.2379
            11  C8x C     2.4310   -1.1586
            12  C1y C    -1.1414    0.2517
            13  C1y C    -0.8862   -0.5207
            14  O1a O     0.4069   -1.1931
            15  N5x N     3.1310   -0.6379
            16  N1a N     3.6931    0.7207
            17  C1b C    -1.9207    0.5034
            18  N1a N    -1.3690   -1.1897
            19  O2b O    -2.5345   -0.0483
            20  P1b P    -3.3586   -0.0483
            21  O1c O    -3.3621   -0.8759
            22  O1c O    -4.1828   -0.0483
            23  O3b O    -3.3621    0.7759
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1


entry: C07027
name: --- - N6,N6,O-Trimethylpuromycin-5'-phosphate
formula: C19H24N7O8P
kcf:
ATOM        35
            1   N4y N     0.9276    1.4862
            2   C1y C     0.1690    1.2379
            3   C8y C     1.5621    1.0483
            4   C8x C     1.2138    2.3138
            5   C1y C    -0.0862    0.4931
            6   O2x O    -0.5069    1.7414
            7   C8y C     2.2931    1.5862
            8   N5x N     1.6414    0.2034
            9   N5x N     2.0724    2.3103
            10  C1y C    -0.9069    0.4931
            11  O1a O     0.3034   -0.1759
            12  C1y C    -1.1621    1.2724
            13  C8y C     3.0379    1.2552
            14  C8x C     2.4276   -0.1448
            15  N1b N    -1.3931   -0.1724
            16  C1b C    -1.9448    1.5276
            17  N5x N     3.1310    0.3759
            18  N1a N     3.6931    1.7448
            19  C5a C    -0.9828   -0.8862
            20  O2b O    -2.5586    0.9759
            21  C1c C    -1.4000   -1.6000
            22  O5a O    -0.1586   -0.8897
            23  P1b P    -3.3862    0.9759
            24  C1b C    -0.9931   -2.3103
            25  N1a N    -2.2241   -1.5931
            26  O1c O    -3.3897    0.1517
            27  O1c O    -4.2103    0.9759
            28  O3b O    -3.3897    1.8000
            29  C8y C    -0.1690   -2.3103
            30  C8x C     0.2414   -3.0241
            31  C8x C     0.2448   -1.6000
            32  C8x C     1.0621   -3.0276
            33  C8x C     1.0655   -1.6035
            34  C8y C     1.4759   -2.3172
            35  O1a O     2.3000   -2.3172
BOND        38
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   29  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   32  34 2
            34   34  35 1
            35    7   9 1
            36   10  12 1
            37   14  17 1
            38   33  34 1


entry: C07028
name: --- - N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate
formula: C21H26N7O9P
kcf:
ATOM        38
            1   N4y N     1.1483    1.6862
            2   C1y C     0.3862    1.4379
            3   C8y C     1.7793    1.2483
            4   C8x C     1.4345    2.5138
            5   C1y C     0.1310    0.6966
            6   O2x O    -0.2862    1.9448
            7   C8y C     2.5138    1.7862
            8   N5x N     1.8621    0.4069
            9   N5x N     2.2931    2.5103
            10  C1y C    -0.6862    0.6966
            11  O1a O     0.5241    0.0241
            12  C1y C    -0.9414    1.4724
            13  C8y C     3.2552    1.4552
            14  C8x C     2.6448    0.0586
            15  N1b N    -1.1724    0.0276
            16  C1b C    -1.7276    1.7276
            17  N5x N     3.3517    0.5759
            18  N1a N     3.9138    1.9483
            19  C5a C    -0.7655   -0.6862
            20  O2b O    -2.3414    1.1759
            21  C1c C    -1.1828   -1.3966
            22  O5a O     0.0621   -0.6897
            23  P1b P    -3.1655    1.1759
            24  C1b C    -0.7724   -2.1103
            25  N1b N    -2.0069   -1.3931
            26  O1c O    -3.1690    0.3517
            27  O1c O    -3.9897    1.1759
            28  O3b O    -3.1690    2.0035
            29  C8y C     0.0517   -2.1103
            30  C5a C    -2.4241   -2.1069
            31  C8x C     0.4621   -2.8241
            32  C8x C     0.4655   -1.4000
            33  C1a C    -3.2483   -2.1000
            34  O5a O    -2.0138   -2.8241
            35  C8x C     1.2828   -2.8241
            36  C8x C     1.2862   -1.4034
            37  C8y C     1.6931   -2.1138
            38  O1a O     2.5207   -2.1172
BOND        41
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 2
            36   35  37 2
            37   37  38 1
            38    7   9 1
            39   10  12 1
            40   14  17 1
            41   36  37 1


entry: C07029
name: --- - N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate
formula: C22H28N7O9P
kcf:
ATOM        39
            1   N4y N     1.0276    1.6448
            2   C1y C     0.2690    1.3966
            3   C8y C     1.6621    1.2069
            4   C8x C     1.3138    2.4724
            5   C1y C     0.0103    0.6517
            6   O2x O    -0.4069    1.9000
            7   C8y C     2.3931    1.7448
            8   N5x N     1.7414    0.3655
            9   N5x N     2.1724    2.4690
            10  C1y C    -0.8069    0.6517
            11  O1a O     0.4034   -0.0172
            12  C1y C    -1.0621    1.4310
            13  C8y C     3.1379    1.4138
            14  C8x C     2.5276    0.0172
            15  N1b N    -1.2931   -0.0138
            16  C1b C    -1.8448    1.6862
            17  N5x N     3.2310    0.5345
            18  N1b N     3.7931    1.9069
            19  C5a C    -0.8828   -0.7276
            20  O2b O    -2.4586    1.1345
            21  C1a C     4.5517    1.5793
            22  C1c C    -1.3000   -1.4379
            23  O5a O    -0.0586   -0.7310
            24  P1b P    -3.2862    1.1345
            25  C1b C    -0.8931   -2.1517
            26  N1b N    -2.1276   -1.4345
            27  O1c O    -3.2897    0.3103
            28  O1c O    -4.1103    1.1345
            29  O3b O    -3.2897    1.9621
            30  C8y C    -0.0690   -2.1517
            31  C5a C    -2.5414   -2.1483
            32  C8x C     0.3414   -2.8655
            33  C8x C     0.3448   -1.4414
            34  C1a C    -3.3690   -2.1448
            35  O5a O    -2.1345   -2.8655
            36  C8x C     1.1621   -2.8655
            37  C8x C     1.1655   -1.4448
            38  C8y C     1.5759   -2.1552
            39  O1a O     2.4000   -2.1586
BOND        42
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   24  27 1
            27   24  28 1
            28   24  29 2
            29   25  30 1
            30   26  31 1
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   33  37 2
            37   36  38 2
            38   38  39 1
            39    7   9 1
            40   10  12 1
            41   14  17 1
            42   37  38 1


entry: C07030
name: --- - N-Acetyl-O-demethylpuromycin-5'-phosphate
formula: C23H30N7O9P
kcf:
ATOM        40
            1   N4y N     0.9345    1.5759
            2   C8y C     1.5690    1.1379
            3   C1y C     0.1759    1.3276
            4   C8x C     1.2207    2.4035
            5   C8y C     2.3000    1.6759
            6   N5x N     1.6483    0.2966
            7   C1y C    -0.0793    0.5862
            8   O2x O    -0.5000    1.8345
            9   N5x N     2.0793    2.4000
            10  C8y C     3.0448    1.3483
            11  C8x C     2.4345   -0.0517
            12  C1y C    -0.9000    0.5862
            13  O1a O     0.3103   -0.0862
            14  C1y C    -1.1552    1.3621
            15  N5x N     3.1414    0.4655
            16  N1c N     3.7000    1.8379
            17  N1b N    -1.3828   -0.0828
            18  C1b C    -1.9379    1.6172
            19  C1a C     3.6034    2.6552
            20  C1a C     4.4586    1.5103
            21  C5a C    -0.9759   -0.7931
            22  O2b O    -2.5517    1.0690
            23  C1c C    -1.3931   -1.5069
            24  O5a O    -0.1517   -0.8000
            25  P1b P    -3.3759    1.0690
            26  C1b C    -0.9862   -2.2207
            27  N1b N    -2.2172   -1.5035
            28  O1c O    -3.3828    0.2414
            29  O1c O    -4.2034    1.0690
            30  O3b O    -3.3828    1.8931
            31  C8y C    -0.1586   -2.2207
            32  C5a C    -2.6345   -2.2138
            33  C8x C     0.2483   -2.9310
            34  C8x C     0.2517   -1.5103
            35  C1a C    -3.4586   -2.2103
            36  O5a O    -2.2276   -2.9310
            37  C8x C     1.0690   -2.9345
            38  C8x C     1.0724   -1.5138
            39  C8y C     1.4828   -2.2241
            40  O1a O     2.3069   -2.2276
BOND        43
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   27  32 1
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35   32  36 2
            36   33  37 1
            37   34  38 2
            38   37  39 2
            39   39  40 1
            40    5   9 1
            41   11  15 1
            42   12  14 1
            43   38  39 1


entry: C07031
name: --- - N-Acetyl-O-demethylpuromycin
formula: C23H29N7O6
kcf:
ATOM        36
            1   N4y N     0.5379    1.6965
            2   C8y C     1.1690    1.2552
            3   C1y C    -0.2241    1.4483
            4   C8x C     0.8241    2.5241
            5   C8y C     1.9035    1.7966
            6   N5x N     1.2517    0.4138
            7   C1y C    -0.4793    0.7034
            8   O2x O    -0.8966    1.9517
            9   N5x N     1.6828    2.5207
            10  C8y C     2.6448    1.4655
            11  C8x C     2.0345    0.0655
            12  C1y C    -1.2966    0.7034
            13  O1a O    -0.0862    0.0310
            14  C1y C    -1.5517    1.4828
            15  N5x N     2.7414    0.5862
            16  N1c N     3.3034    1.9552
            17  N1b N    -1.7828    0.0345
            18  C1b C    -2.3379    1.7379
            19  C1a C     4.0586    1.6310
            20  C1a C     3.2034    2.7759
            21  C5a C    -1.3759   -0.6759
            22  O1a O    -2.9517    1.1862
            23  C1c C    -1.7931   -1.3897
            24  O5a O    -0.5517   -0.6793
            25  C1b C    -1.3828   -2.1000
            26  N1b N    -2.6172   -1.3828
            27  C8y C    -0.5586   -2.1000
            28  C5a C    -3.0345   -2.0966
            29  C8x C    -0.1517   -2.8138
            30  C8x C    -0.1448   -1.3897
            31  C1a C    -3.8586   -2.0931
            32  O5a O    -2.6241   -2.8138
            33  C8x C     0.6724   -2.8172
            34  C8x C     0.6759   -1.3931
            35  C8y C     1.0828   -2.1069
            36  O1a O     1.9103   -2.1103
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32   29  33 1
            33   30  34 2
            34   33  35 2
            35   35  36 1
            36    5   9 1
            37   11  15 1
            38   12  14 1
            39   34  35 1


entry: C07032
name: --- - N-Acetylpuromycin
formula: C24H31N7O6
kcf:
ATOM        37
            1   N4y N     0.4759    1.7345
            2   C8y C     1.1069    1.2931
            3   C1y C    -0.2862    1.4828
            4   C8x C     0.7621    2.5621
            5   C8y C     1.8379    1.8345
            6   N5x N     1.1862    0.4517
            7   C1y C    -0.5414    0.7414
            8   O2x O    -0.9586    1.9897
            9   N5x N     1.6207    2.5552
            10  C8y C     2.5828    1.5035
            11  C8x C     1.9724    0.1034
            12  C1y C    -1.3621    0.7414
            13  O1a O    -0.1517    0.0690
            14  C1y C    -1.6138    1.5172
            15  N5x N     2.6793    0.6241
            16  N1c N     3.2379    1.9931
            17  N1b N    -1.8448    0.0724
            18  C1b C    -2.4000    1.7759
            19  C1a C     3.9966    1.6690
            20  C1a C     3.1414    2.8138
            21  C5a C    -1.4379   -0.6379
            22  O1a O    -3.0138    1.2241
            23  C1c C    -1.8552   -1.3517
            24  O5a O    -0.6138   -0.6414
            25  C1b C    -1.4448   -2.0621
            26  N1b N    -2.6793   -1.3483
            27  C8y C    -0.6207   -2.0621
            28  C5a C    -3.0966   -2.0586
            29  C8x C    -0.2138   -2.7759
            30  C8x C    -0.2069   -1.3552
            31  C1a C    -3.9207   -2.0552
            32  O5a O    -2.6862   -2.7759
            33  C8x C     0.6069   -2.7793
            34  C8x C     0.6138   -1.3552
            35  C8y C     1.0207   -2.0690
            36  O2a O     1.8448   -2.0724
            37  C1a C     2.2552   -1.3517
BOND        40
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32   29  33 1
            33   30  34 2
            34   33  35 2
            35   35  36 1
            36   36  37 1
            37    5   9 1
            38   11  15 1
            39   12  14 1
            40   34  35 1


entry: C07034
name: --- - Guanabenz
formula: C8H8Cl2N4
kcf:
ATOM        14
            1   C8y C    25.4194  -16.1355
            2   C8y C    25.4135  -17.5268
            3   C8y C    26.6245  -15.4253
            4   C2b C    24.2027  -15.4310
            5   C8x C    26.6245  -18.2254
            6   X   Cl   24.1968  -18.2197
            7   C8x C    27.8353  -16.1296
            8   X   Cl   26.6186  -14.0222
            9   N2b N    22.9976  -16.1355
            10  C8x C    27.8353  -17.5268
            11  N1b N    21.7867  -15.4310
            12  C2c C    20.5701  -16.1355
            13  N1a N    19.3591  -15.4310
            14  N2a N    20.5701  -17.5385
BOND        14
            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    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2


entry: C07035
name: --- - Guanadrel
formula: C10H19N3O2
kcf:
ATOM        15
            1   C1y C    29.8797  -15.4327
            2   C1b C    28.6454  -16.1184
            3   N1b N    27.4797  -15.2956
            4   C2c C    26.1083  -16.0499
            5   N1a N    24.8741  -15.2270
            6   N2a N    26.1083  -17.5584
            7   C1x C    29.8797  -14.0613
            8   O2x O    31.1826  -15.8441
            9   C1z C    32.0054  -14.7470
            10  O2x O    31.1826  -13.6499
            11  C1x C    32.6911  -15.9127
            12  C1x C    34.0625  -15.9127
            13  C1x C    34.7482  -14.7470
            14  C1x C    34.0625  -13.5127
            15  C1x C    32.6911  -13.5127
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1


entry: C07036
name: --- - Guanethidine
formula: C10H22N4
kcf:
ATOM        14
            1   N1y N    32.5637  -14.9408
            2   C1b C    31.3813  -14.2592
            3   C1x C    32.5170  -16.4201
            4   C1x C    33.5772  -13.9330
            5   C1b C    30.1989  -14.9408
            6   C1x C    33.5772  -17.3929
            7   C1x C    34.9868  -13.9330
            8   N1b N    29.0166  -14.2592
            9   C1x C    34.9809  -17.3929
            10  C1x C    35.9944  -14.9408
            11  C2c C    27.8342  -14.9408
            12  C1x C    35.9886  -16.3968
            13  N1a N    26.6459  -14.2592
            14  N2a N    27.8342  -16.3037
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   10  12 1


entry: C07037
name: --- - Guanfacine
formula: C9H9Cl2N3O
kcf:
ATOM        15
            1   C8y C    25.4371  -16.1296
            2   C1b C    24.2200  -15.4251
            3   C8y C    25.4254  -17.5215
            4   C8y C    26.6425  -15.4194
            5   C5a C    23.0146  -16.1296
            6   C8x C    26.6425  -18.2203
            7   X   Cl   24.2143  -18.2144
            8   C8x C    27.8537  -16.1180
            9   X   Cl   26.6366  -14.0158
            10  N1b N    21.8034  -15.4251
            11  O5a O    23.0146  -17.5273
            12  C8x C    27.8537  -17.5215
            13  C2c C    20.5863  -16.1296
            14  N1a N    19.3750  -15.4251
            15  N2a N    20.5863  -17.5273
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    8  12 1


entry: C07040
name: --- - Hydralazine
formula: C8H8N4
kcf:
ATOM        12
            1   C8y C    23.5670  -16.4793
            2   C8y C    23.5611  -17.8780
            3   C8y C    24.7850  -15.7917
            4   C8x C    22.3547  -15.7800
            5   C8x C    24.7674  -18.5831
            6   C8x C    22.3547  -18.5831
            7   N4x N    25.9913  -16.4910
            8   N2b N    24.7907  -14.3873
            9   C8x C    21.1369  -16.4793
            10  N5x N    25.9854  -17.8896
            11  C8x C    21.1427  -17.8837
            12  N1a N    26.0087  -13.6937
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    7  10 1
            13    9  11 1


entry: C07042
name: --- - Hydromorphone
formula: C17H19NO3
kcf:
ATOM        21
            1   C1z C    27.8463  -15.0876
            2   C8y C    27.8463  -13.7658
            3   C1y C    29.0290  -15.7832
            4   C1y C    26.7332  -15.7137
            5   C1x C    29.0290  -14.4615
            6   C8y C    26.7332  -13.1397
            7   C8y C    29.0290  -13.1397
            8   C1y C    30.1420  -15.0876
            9   C1x C    29.0290  -17.0354
            10  O2x O    25.4115  -14.3918
            11  C5x C    26.7332  -17.0354
            12  C1x C    31.2550  -14.4615
            13  C8y C    26.7332  -11.8179
            14  C1x C    30.1420  -13.8353
            15  C8x C    29.0290  -11.8179
            16  N1y N    31.2550  -15.7832
            17  C1x C    27.8463  -17.7311
            18  O5x O    25.6202  -17.7311
            19  C8x C    27.9159  -11.1919
            20  O1a O    25.6202  -11.1919
            21  C1a C    32.6516  -15.7832
BOND        25
            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    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1


entry: C07043
name: --- - Hydroxychloroquine
formula: C18H26ClN3O
kcf:
ATOM        23
            1   C8x C    11.5500  -13.2300
            2   C8y C    11.5500  -14.6300
            3   C8x C    12.7624  -15.3300
            4   C8y C    13.9749  -14.6300
            5   C8y C    13.9749  -13.2300
            6   C8x C    12.7624  -12.5300
            7   N5x N    15.1873  -15.3300
            8   C8x C    16.3997  -14.6300
            9   C8x C    16.3997  -13.2300
            10  C8y C    15.1873  -12.5300
            11  X   Cl   10.3376  -15.3300
            12  N1b N    15.1873  -11.1300
            13  C1c C    16.4018  -10.4288
            14  C1b C    17.5983  -11.1198
            15  C1a C    16.4018   -9.0302
            16  C1b C    18.7851  -10.4346
            17  C1b C    19.9766  -11.1228
            18  N1c N    21.1660  -10.4361
            19  C1b C    22.3562  -11.1235
            20  C1b C    23.5462  -10.4365
            21  O1a O    24.7360  -11.1237
            22  C1b C    21.1662   -9.0302
            23  C1a C    22.3590   -8.3416
BOND        24
            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    2  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1


entry: C07044
name: --- - Hydroxyurea - Hydroxycarbamide
formula: CH4N2O2
kcf:
ATOM        5
            1   C5a C    25.2773  -18.3400
            2   N1b N    26.4812  -19.0436
            3   N1a N    24.0675  -19.0436
            4   O5a O    25.2773  -16.9385
            5   O1b O    27.6967  -18.3400
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1


entry: C07045
name: --- - Hydroxyzine
formula: C21H27ClN2O2
kcf:
ATOM        26
            1   C1c C    22.8690  -18.7200
            2   N1y N    24.0806  -19.4250
            3   C8y C    21.6573  -19.4250
            4   C8y C    22.8690  -17.3222
            5   C1x C    24.0806  -20.8171
            6   C1x C    25.2923  -18.7085
            7   C8x C    20.4457  -18.7200
            8   C8x C    21.6632  -20.8230
            9   C8x C    21.6515  -16.6231
            10  C8x C    24.0748  -16.6231
            11  C1x C    25.2923  -21.5104
            12  C1x C    26.5038  -19.4133
            13  C8x C    19.2342  -19.4250
            14  C8x C    20.4457  -21.5220
            15  C8x C    21.6515  -15.2192
            16  C8x C    24.0748  -15.2192
            17  N1y N    26.5097  -20.8114
            18  C8y C    19.2342  -20.8230
            19  C8x C    22.8690  -14.5202
            20  C1b C    27.7155  -21.5104
            21  X   Cl   18.0225  -21.5220
            22  C1b C    28.9271  -20.8114
            23  O2a O    30.1446  -21.5045
            24  C1b C    31.3561  -20.8054
            25  C1b C    32.5678  -21.5045
            26  O1a O    33.7853  -20.8054
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 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   12  17 1
            27   14  18 1
            28   16  19 2


entry: C07049
name: --- - Imipramine
formula: C19H24N2
kcf:
ATOM        21
            1   N1y N    24.6524  -17.0684
            2   C8y C    23.8929  -16.0694
            3   C8y C    26.1070  -17.0625
            4   C1b C    24.6581  -18.5231
            5   C8y C    23.8986  -14.7140
            6   C8x C    22.7186  -16.7647
            7   C8y C    27.0066  -16.2388
            8   C8x C    26.3699  -18.2601
            9   C1b C    23.3963  -19.2533
            10  C1x C    25.4878  -13.7443
            11  C8x C    22.7186  -14.0247
            12  C8x C    21.5268  -16.0811
            13  C1x C    27.0008  -14.6439
            14  C8x C    28.1751  -16.6070
            15  C8x C    27.5382  -18.6283
            16  C1b C    22.1285  -18.5290
            17  C8x C    21.5327  -14.7083
            18  C8x C    28.4380  -17.7929
            19  N1c N    20.8725  -19.2592
            20  C1a C    19.6166  -18.5290
            21  C1a C    20.8784  -20.7138
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: C07051
name: --- - Indinavir
formula: C36H47N5O4
kcf:
ATOM        45
            1   C8y C    31.2276  -17.0216
            2   C1y C    30.1791  -16.0837
            3   C8y C    32.4451  -16.3109
            4   C8x C    31.2334  -18.4254
            5   C1y C    30.7499  -14.8022
            6   N1b N    29.0083  -16.8234
            7   C1x C    32.1479  -14.9419
            8   C8x C    33.6566  -17.0216
            9   C8x C    32.4451  -19.1187
            10  O1a O    30.0392  -13.5905
            11  C5a C    27.6742  -16.0371
            12  C8x C    33.6626  -18.4196
            13  C1c C    26.4627  -16.7420
            14  O5a O    27.6742  -14.6390
            15  C1b C    26.4627  -18.1458
            16  C1b C    25.2452  -16.0371
            17  C8y C    27.6742  -18.8389
            18  C1c C    24.0337  -16.7420
            19  C8x C    27.6685  -20.2370
            20  C8x C    28.8743  -18.1399
            21  C1b C    22.8162  -16.0430
            22  O1a O    24.0337  -18.1458
            23  C8x C    28.8800  -20.9419
            24  C8x C    30.0918  -18.8389
            25  N1y N    21.6045  -16.7478
            26  C8x C    30.0918  -20.2370
            27  C1y C    20.3929  -16.0430
            28  C1x C    21.6045  -18.1458
            29  C1x C    19.1871  -16.7478
            30  C5a C    20.3870  -14.4349
            31  C1x C    20.3929  -18.8448
            32  N1y N    19.1929  -18.1458
            33  N1b N    19.1812  -13.7359
            34  O5a O    21.6045  -13.7359
            35  C1b C    17.9813  -18.8448
            36  C1d C    17.9697  -14.4349
            37  C8y C    16.7639  -18.1458
            38  C1a C    16.6823  -15.1980
            39  C1a C    18.5988  -15.4776
            40  C1a C    17.3173  -13.2758
            41  C8x C    16.7639  -16.7478
            42  C8x C    15.5581  -18.8448
            43  C8x C    15.5581  -16.0430
            44  N5x N    14.3406  -18.1458
            45  C8x C    14.3406  -16.7478
BOND        49
            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


entry: C07052
name: --- - Ipratropium
formula: C20H30NO3
kcf:
ATOM        24
            1   C1x C    17.2996  -17.3331
            2   C1x C    16.6453  -18.4548
            3   C1y C    18.2343  -17.0059
            4   C1y C    17.9539  -17.9406
            5   N2y N    17.2529  -15.9776 #+
            6   C1x C    19.7301  -17.0059
            7   C1x C    19.6833  -17.9406
            8   C1y C    20.9919  -18.5482
            9   O7a O    22.0670  -19.3427
            10  C1c C    16.0377  -15.2766
            11  C1a C    14.8226  -15.9776
            12  C1a C    16.0377  -13.8744
            13  C7a C    23.3756  -19.3427
            14  O7a O    24.0299  -20.4645
            15  C1c C    24.0299  -18.1743
            16  C8y C    25.2919  -18.1743
            17  C1b C    23.3756  -17.0526
            18  O1a O    23.9831  -15.9310
            19  C8x C    25.9462  -19.2960
            20  C8x C    27.2548  -19.2960
            21  C8x C    27.9091  -18.1743
            22  C8x C    27.2548  -17.0526
            23  C8x C    25.9462  -17.0526
            24  C1a C    17.2529  -14.5780
BOND        26
            1    10  11 1
            2     3   6 1
            3    10  12 1
            4     4   7 1
            5     9  13 1
            6     6   8 1
            7    13  14 2
            8     8   9 1 #Down
            9    13  15 1
            10    4   5 1
            11   15  16 1
            12    7   8 1
            13   15  17 1
            14    1   2 1
            15   17  18 1
            16    1   3 1
            17    2   4 1
            18    3   5 1
            19   16  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  16 1
            25    5  10 1
            26    5  24 1


entry: C07053
name: --- - Isoetharine
formula: C13H21NO3
kcf:
ATOM        17
            1   C8y C    21.8898  -17.4201
            2   C1c C    23.1008  -18.1221
            3   C8x C    21.8898  -16.0220
            4   C8x C    20.6847  -18.1221
            5   C1c C    24.3177  -17.4201
            6   O1a O    23.1067  -19.5145
            7   C8y C    20.6847  -15.3199
            8   C8x C    19.4678  -17.4201
            9   N1b N    25.5287  -18.1164
            10  C1b C    24.3177  -16.0160
            11  C8y C    19.4678  -16.0220
            12  O1a O    20.6205  -13.9158
            13  C1c C    26.7455  -17.4143
            14  O1a O    18.2627  -15.3199
            15  C1a C    27.9565  -18.1164
            16  C1a C    26.7396  -16.0160
            17  C1a C    25.5033  -15.3315
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 2
            17   10  17 1


entry: C07054
name: --- - Isoniazid
formula: C6H7N3O
kcf:
ATOM        10
            1   C8y C    22.4877  -16.7300
            2   C5a C    23.6995  -17.4291
            3   C8x C    21.2816  -17.4291
            4   C8x C    22.4877  -15.3316
            5   N1b N    24.9115  -16.7300
            6   O5a O    23.6995  -18.8275
            7   C8x C    20.0638  -16.7300
            8   C8x C    21.2816  -14.6266
            9   N1a N    26.1293  -17.4291
            10  N5x N    20.0638  -15.3316
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    8  10 1


entry: C07055
name: --- - Isopropamide
formula: C23H33N2O
kcf:
ATOM        26
            1   C1d C    21.4596  -18.0632
            2   C8y C    20.3349  -18.7118
            3   C8y C    22.5903  -18.7174
            4   C1b C    21.4655  -16.7605
            5   C5a C    21.5228  -20.4677
            6   C8x C    20.3349  -20.0087
            7   C8x C    19.2101  -18.0632
            8   C8x C    22.5844  -20.0087
            9   C8x C    23.7092  -18.0632
            10  C1b C    22.6533  -16.0719
            11  N1a N    22.5788  -21.1277
            12  O5a O    20.3291  -21.1219
            13  C8x C    19.2101  -20.6629
            14  C8x C    18.0855  -18.7118
            15  C8x C    23.7092  -20.6629
            16  C8x C    24.8340  -18.7174
            17  N1d N    22.6533  -14.7003 #+
            18  C8x C    18.0855  -20.0087
            19  C8x C    24.8340  -20.0144
            20  C1c C    23.8412  -14.0175
            21  C1c C    21.4655  -14.0117
            22  C1a C    22.6475  -12.3820
            23  C1a C    25.0348  -14.7003
            24  C1a C    23.8469  -12.6402
            25  C1a C    21.4655  -12.6402
            26  C1a C    20.2775  -14.7003
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   17  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   14  18 2
            27   16  19 1


entry: C07056
name: --- - Isoproterenol
formula: C11H17NO3
kcf:
ATOM        15
            1   C8y C    24.3351  -17.4058
            2   C8x C    24.3934  -16.0027
            3   C1c C    23.1184  -18.1101
            4   C8x C    25.5401  -18.1101
            5   C8y C    25.5401  -15.3100
            6   C1b C    21.9074  -17.4058
            7   O1a O    23.1184  -19.5073
            8   C8x C    26.7509  -17.4058
            9   C8y C    26.7509  -16.0027
            10  O1a O    25.5401  -13.9070
            11  N1b N    20.6907  -18.1101
            12  O1a O    27.9559  -15.3100
            13  C1c C    19.4799  -17.4058
            14  C1a C    18.2749  -18.1101
            15  C1a C    19.4799  -16.0027
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15    8   9 2


entry: C07062
name: --- - Ketorolac
formula: C15H13NO3
kcf:
ATOM        19
            1   N4y N    21.0932  -16.0591
            2   C8y C    19.9439  -16.8584
            3   C8y C    22.2133  -16.9051
            4   C1x C    20.6848  -14.7229
            5   C1y C    18.8294  -16.0181
            6   C8x C    20.3464  -18.2003
            7   C5a C    23.4210  -16.1523
            8   C8x C    21.7524  -18.2294
            9   C1x C    19.2903  -14.6996
            10  C6a C    17.6217  -16.7125
            11  C8y C    24.6171  -16.9284
            12  O5a O    23.4327  -14.7580
            13  O6a O    16.4139  -16.0181
            14  O6a O    17.6217  -18.1128
            15  C8x C    24.6171  -18.3228
            16  C8x C    25.8307  -16.2283
            17  C8x C    25.8307  -19.0229
            18  C8x C    27.0325  -16.9284
            19  C8x C    27.0325  -18.3228
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    5   9 1
            20    6   8 1
            21   18  19 1


entry: C07063
name: --- - Labetalol
formula: C19H24N2O3
kcf:
ATOM        24
            1   C8y C    24.6466  -15.7558
            2   C8y C    24.6466  -17.1568
            3   C8x C    25.8600  -17.8573
            4   C8x C    27.0733  -17.1568
            5   C8y C    27.0733  -15.7558
            6   C8x C    25.8600  -15.0552
            7   C1c C    28.3118  -15.0552
            8   C1b C    29.5252  -15.7558
            9   N1b N    30.7385  -15.0552
            10  C1c C    31.9518  -15.7558
            11  C1b C    33.1652  -15.0552
            12  C1b C    34.3785  -15.7558
            13  C8y C    35.5918  -15.0552
            14  C5a C    23.4333  -15.0552
            15  N1a N    22.2369  -15.7462
            16  O5a O    23.4332  -13.6544
            17  O1a O    23.4333  -17.8573
            18  O1a O    28.2480  -13.6545
            19  C1a C    31.9518  -17.1567
            20  C8x C    36.7923  -15.7485
            21  C8x C    38.0057  -15.0480
            22  C8x C    38.0058  -13.6470
            23  C8x C    36.8054  -12.9537
            24  C8x C    35.5919  -13.6542
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1
            19   10  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1


entry: C07064
name: --- - Lactulose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    23.1356  -15.2363
            2   C1y C    22.7097  -13.9231
            3   C1y C    24.5187  -15.2363
            4   O2a O    22.0969  -16.5027
            5   O2x O    23.8300  -13.1062
            6   C1b C    21.5775  -13.2228
            7   C1z C    24.9446  -13.9231
            8   O1a O    25.3298  -16.3568
            9   C1y C    20.8946  -17.1913
            10  O1a O    20.3869  -13.8473
            11  C1b C    26.1877  -13.2228
            12  O1a O    26.2637  -14.8160
            13  O2x O    19.7042  -16.5027
            14  C1y C    20.8946  -18.5743
            15  O1a O    27.3783  -13.9174
            16  C1y C    18.5019  -17.1913
            17  C1y C    19.7042  -19.2629
            18  O1a O    22.0969  -19.2629
            19  C1y C    18.5019  -18.5743
            20  C1b C    17.2998  -16.5027
            21  O1a O    19.7042  -20.6459
            22  O1a O    17.2998  -19.2629
            23  O1a O    16.1035  -17.1913
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     6  10 1
            10    7  11 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    5   7 1
            24   17  19 1


entry: C07065
name: --- - Lamivudine - 3TC - 2',3'-Dideoxy-3'-thiacytidine
formula: C8H11N3O3S
kcf:
ATOM        15
            1   C1y C    21.4307  -17.0454
            2   N4y N    22.7512  -16.6189
            3   O2x O    20.3030  -16.2274
            4   C1x C    20.9925  -18.3718
            5   C8y C    23.7795  -17.5479
            6   C8x C    23.0375  -15.2516
            7   C1y C    19.1754  -17.0454
            8   S2x S    19.6019  -18.3718
            9   N5x N    25.1059  -17.1214
            10  O5x O    23.4932  -18.9092
            11  C8x C    24.3638  -14.8309
            12  C1b C    17.9717  -16.3969
            13  C8y C    25.3921  -15.7600
            14  O1a O    16.6336  -17.1740
            15  N1a N    26.7185  -15.3275
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    9  13 2
            13   12  14 1
            14   13  15 1
            15    7   8 1
            16   11  13 1


entry: C07069
name: --- - Levallorphan
formula: C19H25NO
kcf:
ATOM        21
            1   C1z C    23.3138  -19.7076
            2   C1y C    24.4663  -20.3862
            3   C8y C    23.3138  -18.3796
            4   C1x C    24.4663  -18.8828
            5   C1x C    22.1615  -20.3687
            6   C1y C    25.6187  -19.7194
            7   C1x C    24.5246  -21.7199
            8   C8y C    24.4780  -17.7127
            9   C8x C    22.1555  -17.7127
            10  C1x C    26.7889  -18.8828
            11  C1x C    22.2198  -21.7025
            12  N1y N    26.7771  -20.3922
            13  C1x C    25.6247  -18.3855
            14  C1x C    23.3664  -22.3694
            15  C8x C    24.4780  -16.3789
            16  C8y C    22.1555  -16.3789
            17  C1b C    28.2629  -19.6256
            18  C8x C    23.3138  -15.7063
            19  O1a O    20.9973  -15.7063
            20  C2b C    29.3452  -20.2986
            21  C2a C    30.4217  -19.6959
BOND        24
            1     4  10 1
            2     5  11 1
            3     6  12 1 #Up
            4     6  13 1
            5     7  14 1
            6     8  15 1
            7     9  16 2
            8    12  17 1
            9    15  18 2
            10   16  19 1
            11   17  20 1
            12   20  21 2
            13    8  13 1
            14   10  12 1
            15   11  14 1
            16   16  18 1
            17    1   2 1
            18    1   3 1
            19    1   4 1 #Up
            20    1   5 1
            21    2   6 1
            22    2   7 1
            23    3   8 2
            24    3   9 1


entry: C07070
name: --- - Levamisole
formula: C11H12N2S
kcf:
ATOM        14
            1   C1y C    25.3160  -19.8409
            2   C8y C    24.1984  -19.1623
            3   C1x C    26.1350  -20.9701
            4   N2x N    26.1409  -18.7001
            5   C8x C    22.9816  -19.8701
            6   C8x C    24.1984  -17.7522
            7   N1y N    27.5389  -20.5430
            8   C2y C    27.4806  -19.1329
            9   C8x C    21.7588  -19.1623
            10  C8x C    22.9816  -17.0561
            11  C1x C    28.8088  -20.9875
            12  S2x S    28.8262  -18.7118
            13  C8x C    21.7588  -17.7522
            14  C1x C    29.6511  -19.8584
BOND        16
            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     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14    7   8 1
            15   10  13 1
            16   12  14 1


entry: C07072
name: --- - Losartan
formula: C22H23ClN6O
kcf:
ATOM        30
            1   N4y N    28.1559  -17.4542
            2   C8y C    28.5926  -18.7817
            3   C8y C    29.2912  -16.6217
            4   C1b C    26.9333  -16.7672
            5   N5x N    29.9898  -18.7817
            6   C1b C    27.7659  -19.9170
            7   C8y C    30.4265  -17.4542
            8   C1b C    29.2912  -15.2244
            9   C8y C    25.7339  -17.4892
            10  C1b C    28.3423  -21.1978
            11  X   Cl   31.7599  -17.0234
            12  O1a O    30.5023  -14.5256
            13  C8x C    25.7572  -18.8923
            14  C8x C    24.5054  -16.8079
            15  C1b C    27.5155  -22.3215
            16  C8x C    24.5520  -19.6085
            17  C8x C    23.2828  -17.5765
            18  C1a C    28.0919  -23.6024
            19  C8y C    23.3411  -18.9272
            20  C8y C    22.1358  -19.6433
            21  C8y C    20.9073  -18.9679
            22  C8x C    22.0892  -21.0406
            23  C8y C    20.9307  -17.5648
            24  C8x C    19.6439  -19.6841
            25  C8x C    20.9597  -21.7626
            26  N4x N    19.8012  -16.7613
            27  N5x N    22.0603  -16.7206
            28  C8x C    19.6963  -21.1339
            29  N5x N    20.2088  -15.4222
            30  N5x N    21.6061  -15.3989
BOND        33
            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     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2


entry: C07074
name: --- - Lovastatin
formula: C24H36O5
kcf:
ATOM        29
            1   C1y C    26.2681  -21.4649
            2   C1y C    25.0617  -20.7655
            3   C2y C    26.2624  -22.8577
            4   C1y C    27.4746  -20.7713
            5   O7a O    25.0617  -19.3726
            6   C1x C    23.8497  -21.4649
            7   C2x C    27.4629  -23.5627
            8   C2x C    25.0617  -23.5570
            9   C1b C    27.4804  -19.3785
            10  C1y C    28.6809  -21.4766
            11  C7a C    23.8555  -18.6733
            12  C1y C    23.8497  -22.8577
            13  C2x C    28.6751  -22.8694
            14  C1c C    22.6491  -19.3726
            15  O7a O    23.8613  -17.2805
            16  C1a C    22.6433  -23.5570
            17  C1b C    21.4427  -18.6733
            18  C1a C    22.6491  -20.7655
            19  C1a C    20.2364  -19.3669
            20  C1a C    29.8735  -20.7959
            21  C1b C    28.7140  -18.6619
            22  C1y C    28.7174  -17.2654
            23  O7x O    29.9267  -16.5712
            24  C7x C    29.9301  -15.1747
            25  C1x C    28.7224  -14.4735
            26  C1y C    27.5133  -15.1677
            27  C1x C    27.5098  -16.5641
            28  O7x O    31.1393  -14.4805
            29  O1a O    26.2978  -14.4619
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1
            19    8  12 1
            20   10  13 1
            21   10  20 1 #Up
            22    9  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 2
            31   26  29 1 #Up


entry: C07075
name: --- - Lindane
formula: C6H6Cl6
kcf:
ATOM        12
            1   C1y C    24.4740  -19.7382
            2   C1y C    25.6900  -20.4421
            3   C1y C    24.4740  -18.3361
            4   X   Cl   23.2639  -20.4421
            5   C1y C    26.9001  -19.7382
            6   X   Cl   25.6957  -21.8385
            7   C1y C    25.6900  -17.6436
            8   X   Cl   23.2639  -17.6436
            9   C1y C    26.9001  -18.3361
            10  X   Cl   28.1161  -20.4421
            11  X   Cl   25.6957  -16.2415
            12  X   Cl   28.1161  -17.6436
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C07078
name: --- - Lomefloxacin
formula: C17H19F2N3O3
kcf:
ATOM        25
            1   C8y C    22.7299  -15.8147
            2   C8y C    22.7299  -14.4123
            3   N4y N    23.9921  -16.5159
            4   C8y C    21.4677  -16.5159
            5   C8y C    23.9921  -13.7111
            6   C8x C    21.4677  -13.7111
            7   C8x C    25.2076  -15.8147
            8   C1b C    23.9921  -17.8716
            9   C8y C    20.2991  -15.8614
            10  X   F    21.4677  -17.8716
            11  C8y C    25.2076  -14.4123
            12  O5x O    23.9921  -12.3087
            13  C8y C    20.2991  -14.4590
            14  N1y N    19.0836  -16.5626
            15  C6a C    26.4230  -13.7111
            16  X   F    19.0836  -13.8045
            17  C1x C    19.0836  -17.9183
            18  C1x C    17.8682  -15.9082
            19  O6a O    26.4230  -12.3087
            20  O6a O    27.6384  -14.4123
            21  C1y C    17.8682  -18.6662
            22  C1x C    16.6528  -16.6094
            23  N1x N    16.6528  -17.9650
            24  C1a C    17.8682  -20.1154
            25  C1a C    22.7767  -18.5728
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: C07080
name: --- - Loperamide
formula: C29H33ClN2O2
kcf:
ATOM        34
            1   C1d C    22.1813  -18.4230
            2   C8y C    22.1753  -21.0922
            3   C8y C    22.1813  -17.0593
            4   C1b C    23.3635  -19.1079
            5   C5a C    20.9989  -19.1137
            6   C8x C    20.9872  -21.7711
            7   C8x C    23.3460  -21.7711
            8   C8x C    20.9931  -16.3861
            9   C8x C    23.3518  -16.3744
            10  C1b C    24.5459  -18.4172
            11  N1c N    19.8107  -18.4289
            12  O5a O    21.0048  -20.4775
            13  C8x C    20.9872  -23.1348
            14  C8x C    23.3460  -23.1348
            15  C8x C    20.9931  -15.0165
            16  C8x C    23.3518  -15.0165
            17  N1y N    25.7282  -19.0962
            18  C1a C    18.6284  -19.1196
            19  C1a C    19.8107  -17.0651
            20  C8x C    22.1753  -23.8197
            21  C8x C    22.1753  -14.3258
            22  C1x C    25.7282  -20.4541
            23  C1x C    26.9046  -18.4055
            24  C1x C    26.9164  -21.1388
            25  C1x C    28.0871  -19.0845
            26  C1z C    28.0928  -20.4482
            27  C8y C    29.2752  -21.1331
            28  O1a O    29.0586  -19.4883
            29  C8x C    29.2810  -22.4910
            30  C8x C    30.4575  -20.4424
            31  C8x C    30.4634  -23.1699
            32  C8x C    31.6457  -21.1213
            33  C8y C    31.6457  -22.4850
            34  X   Cl   32.8338  -23.1640
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 2
            29   27  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34   14  20 2
            35   16  21 1
            36   25  26 1
            37   32  33 1


entry: C07083
name: --- - Styrene - Phenylethylene
formula: C8H8
kcf:
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8103   -0.0517
            3   C8x C     0.6276   -0.0517
            4   C2b C    -0.0897    1.1897
            5   C8x C    -0.8103   -0.8793
            6   C8x C     0.6276   -0.8793
            7   C2a C     0.6310    1.6069
            8   C8x C    -0.0897   -1.2966
BOND        8
            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     6   8 1


entry: C07084
name: --- - Styrene cis-glycol
formula: C8H10O2
kcf:
ATOM        10
            1   C2y C    -0.3552    0.4552
            2   C1y C     0.3552    0.0414
            3   C2x C    -1.0759    0.0414
            4   C2b C    -0.3552    1.2828
            5   C1y C     0.3552   -0.7862
            6   O1a O     1.0759    0.4552
            7   C2x C    -1.0759   -0.7862
            8   C2a C     0.3586    1.7000
            9   C2x C    -0.3552   -1.2034
            10  O1a O     1.0759   -1.2034
BOND        10
            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     4   8 2
            8     5   9 1
            9     5  10 1
            10    7   9 2


entry: C07085
name: --- - 3-Vinylcatechol
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.3552    0.4552
            2   C8y C     0.3552    0.0414
            3   C8x C    -1.0759    0.0414
            4   C2b C    -0.3552    1.2828
            5   C8y C     0.3552   -0.7862
            6   O1a O     1.0759    0.4552
            7   C8x C    -1.0759   -0.7862
            8   C2a C     0.3586    1.7000
            9   C8x C    -0.3552   -1.2034
            10  O1a O     1.0759   -1.2034
BOND        10
            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     5   9 1
            9     5  10 1
            10    7   9 2


entry: C07086
name: --- - Phenylacetic acid - Benzylformic acid - Phenylacetate - Benzeneacetiic acid
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.2862    0.0000
            2   C8x C    -1.0069   -0.4138
            3   C8x C     0.4310   -0.4138
            4   C1b C    -0.2862    0.8276
            5   C8x C    -1.0069   -1.2414
            6   C8x C     0.4310   -1.2414
            7   C6a C     0.4345    1.2448
            8   C8x C    -0.2862   -1.6586
            9   O6a O     0.4345    2.0690
            10  O6a O     1.1483    0.8310
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    6   8 1


entry: C07087
name: --- - 2-Hydroxy-6-oxoocta-2,4,7-trienoate
formula: C8H8O4
kcf:
ATOM        12
            1   C2b C    -0.5379    0.3069
            2   C2c C    -1.2552   -0.1138
            3   C2b C     0.1793   -0.1000
            4   C6a C    -1.9759    0.2931
            5   O1a O    -1.2517   -0.9414
            6   C2b C     0.8931    0.3172
            7   O6a O    -2.6931   -0.1276
            8   O6a O    -1.9828    1.1241
            9   C5a C     1.6172   -0.0897
            10  C2b C     2.3310    0.3310
            11  O5a O     1.6207   -0.9207
            12  C2a C     3.0517   -0.0793
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 2


entry: C07088
name: --- - 4-Chlorophenoxyacetate - 4-CPA
formula: C8H7ClO3
kcf:
ATOM        12
            1   C8y C    -0.2414   -0.1379
            2   C8x C    -0.9552   -0.5517
            3   C8x C     0.4759   -0.5517
            4   O2a O    -0.2379    0.6897
            5   C8x C    -0.9552   -1.3793
            6   C8x C     0.4759   -1.3793
            7   C1b C     0.4793    1.1069
            8   C8y C    -0.2414   -1.7966
            9   C6a C     0.4793    1.9345
            10  X   Cl   -0.2379   -2.6276
            11  O6a O     1.2000    2.3483
            12  O6a O    -0.2379    2.3483
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 2


entry: C07089
name: --- - 5-Chloro-2-hydroxymuconic semialdehyde
formula: C6H5ClO4
kcf:
ATOM        11
            1   C2b C    -0.1310    0.4517
            2   C2b C    -0.1310   -0.3724
            3   C2c C     0.5862    0.8655
            4   C2c C    -0.8483   -0.7862
            5   C6a C     1.3035    0.4483
            6   O1a O     0.5862    1.6897
            7   C4a C    -1.5655   -0.3759
            8   X   Cl   -0.8448   -1.6103
            9   O6a O     1.3035   -0.3759
            10  O6a O     2.0207    0.8621
            11  O4a O    -2.2828   -0.7897
BOND        10
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2


entry: C07090
name: --- - Protoanemonin - 4-Methylenebut-2-en-4-olide - cis-4-Methylenebut-2-en-4-olide
formula: C5H4O2
kcf:
ATOM        7
            1   C2y C    -0.6690    0.0828
            2   O7x O     0.0000    0.5690
            3   C2x C    -0.4138   -0.7034
            4   C2a C    -1.4552    0.3345
            5   C7x C     0.6690    0.0828
            6   C2x C     0.4138   -0.7034
            7   O7x O     1.4552    0.3345
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   6 1


entry: C07091
name: --- - cis-Acetylacrylate
formula: C5H6O3
kcf:
ATOM        8
            1   C5a C     0.7172    0.4172
            2   C2b C     0.0000    0.8241
            3   C1a C     1.4345    0.8310
            4   O5a O     0.7207   -0.4103
            5   C2b C    -0.7172    0.4103
            6   C6a C    -0.7172   -0.4138
            7   O6a O     0.0000   -0.8310
            8   O6a O    -1.4345   -0.8310
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2


entry: C07092
name: --- - 1,4-Dichlorobenzene - p-Dichlorobenzene
formula: C6H4Cl2
kcf:
ATOM        8
            1   C8y C     0.0000   -0.8241
            2   C8x C    -0.7138   -0.4138
            3   C8x C     0.7138   -0.4138
            4   X   Cl    0.0034   -1.6517
            5   C8x C    -0.7138    0.4138
            6   C8x C     0.7138    0.4138
            7   C8y C     0.0000    0.8241
            8   X   Cl    0.0034    1.6517
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1


entry: C07093
name: --- - 3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene
formula: C6H6Cl2O2
kcf:
ATOM        10
            1   C1y C     0.4276    0.4138
            2   C1y C     0.4276   -0.4138
            3   C2y C    -0.2862    0.8241
            4   O1a O     1.1414    0.8241
            5   C2y C    -0.2862   -0.8241
            6   O1a O     1.1414   -0.8241
            7   C2x C    -1.0000    0.4138
            8   X   Cl   -0.2828    1.6517
            9   C2x C    -1.0000   -0.4138
            10  X   Cl   -0.2828   -1.6517
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7   9 1


entry: C07094
name: --- - 3,6-Dichlorocatechol
formula: C6H4Cl2O2
kcf:
ATOM        10
            1   C8y C     0.4276   -0.4138
            2   C8y C     0.4276    0.4138
            3   C8y C    -0.2862   -0.8241
            4   O1a O     1.1414   -0.8241
            5   C8y C    -0.2862    0.8241
            6   O1a O     1.1414    0.8241
            7   C8x C    -1.0000   -0.4138
            8   X   Cl   -0.2828   -1.6517
            9   C8x C    -1.0000    0.4138
            10  X   Cl   -0.2828    1.6517
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     3   8 1
            8     5   9 2
            9     5  10 1
            10    7   9 1


entry: C07095
name: --- - 2,5-Dichloro-cis,cis-muconate
formula: C6H4Cl2O4
kcf:
ATOM        12
            1   C2c C     0.7138    0.8241
            2   C6a C     1.4241    0.4138
            3   C2b C     0.0000    0.4103
            4   X   Cl    0.7103    1.6483
            5   O6a O     1.4276   -0.4069
            6   O6a O     2.1379    0.8310
            7   C2b C     0.0000   -0.4103
            8   C2c C    -0.7138   -0.8241
            9   C6a C    -1.4241   -0.4138
            10  X   Cl   -0.7103   -1.6483
            11  O6a O    -1.4276    0.4103
            12  O6a O    -2.1379   -0.8310
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2


entry: C07096
name: --- - 2,6-Dichlorophenol
formula: C6H4Cl2O
kcf:
ATOM        9
            1   C8y C     0.0000    0.4586
            2   C8y C    -0.7138    0.0448
            3   C8y C     0.7138    0.0448
            4   O1a O     0.0034    1.2828
            5   C8x C    -0.7138   -0.7793
            6   X   Cl   -1.4276    0.4586
            7   C8x C     0.7138   -0.7793
            8   X   Cl    1.4276    0.4586
            9   C8x C     0.0000   -1.1931
BOND        9
            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     5   9 1
            9     7   9 2


entry: C07097
name: --- - 2,6-Dichlorohydroquinone
formula: C6H4Cl2O2
kcf:
ATOM        10
            1   C8y C     0.0000    0.6586
            2   C8y C    -0.7138    0.2483
            3   C8y C     0.7138    0.2483
            4   O1a O     0.0034    1.4862
            5   C8x C    -0.7138   -0.5759
            6   X   Cl   -1.4310    0.6621
            7   C8x C     0.7138   -0.5759
            8   X   Cl    1.4276    0.6586
            9   C8y C     0.0000   -0.9897
            10  O1a O     0.0034   -1.8138
BOND        10
            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     5   9 1
            9     9  10 1
            10    7   9 2


entry: C07098
name: --- - 2,4,6-Trichlorophenol
formula: C6H3Cl3O
kcf:
ATOM        10
            1   C8y C     0.0000    0.6586
            2   C8y C    -0.7138    0.2483
            3   C8y C     0.7138    0.2483
            4   O1a O     0.0034    1.4862
            5   C8x C    -0.7138   -0.5759
            6   X   Cl   -1.4310    0.6621
            7   C8x C     0.7138   -0.5759
            8   X   Cl    1.4276    0.6586
            9   C8y C     0.0000   -0.9897
            10  X   Cl    0.0034   -1.8138
BOND        10
            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     5   9 1
            9     9  10 1
            10    7   9 2


entry: C07099
name: --- - 2,3,6-Trichlorohydroquinone
formula: C6H3Cl3O2
kcf:
ATOM        11
            1   C8y C    -0.5862    0.3379
            2   C8y C     0.1310    0.7517
            3   C8y C    -0.5862   -0.4862
            4   X   Cl   -1.3000    0.7517
            5   C8y C     0.8414    0.3379
            6   O1a O     0.1310    1.5759
            7   C8y C     0.1310   -0.9000
            8   X   Cl   -1.3000   -0.9000
            9   C8x C     0.8414   -0.4862
            10  X   Cl    1.5586    0.7483
            11  O1a O     0.1310   -1.7241
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     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7   9 2


entry: C07100
name: --- - 2,4,5-Trichlorophenoxyacetic acid
formula: C8H5Cl3O3
kcf:
ATOM        14
            1   C8y C    -0.2069    0.0000
            2   C8y C     0.5103   -0.4138
            3   C8x C    -0.9241   -0.4138
            4   O2a O    -0.2034    0.8276
            5   C8x C     0.5103   -1.2414
            6   X   Cl    1.2310    0.0000
            7   C8y C    -0.9241   -1.2414
            8   C1b C     0.5138    1.2448
            9   C8y C    -0.2069   -1.6586
            10  X   Cl   -1.6448   -1.6586
            11  C6a C     0.5172    2.0724
            12  X   Cl   -0.2034   -2.4897
            13  O6a O     1.2345    2.4862
            14  O6a O    -0.2034    2.4862
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    7   9 1


entry: C07101
name: --- - 2,4,5-Trichlorophenol
formula: C6H3Cl3O
kcf:
ATOM        10
            1   C8y C     0.0000    0.8276
            2   C8y C     0.7172    0.4172
            3   C8x C    -0.7207    0.4172
            4   O1a O     0.0034    1.6586
            5   C8x C     0.7172   -0.4138
            6   X   Cl    1.4345    0.8276
            7   C8y C    -0.7207   -0.4138
            8   C8y C     0.0000   -0.8310
            9   X   Cl   -1.4379   -0.8310
            10  X   Cl    0.0034   -1.6586
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     5   8 2
            8     7   9 1
            9     8  10 1
            10    7   8 1


entry: C07102
name: --- - 5-Chloro-1,2,4-trihydroxybenzene
formula: C6H5ClO3
kcf:
ATOM        10
            1   C8y C     0.7172    0.4172
            2   C8y C     0.0000    0.8276
            3   C8x C     0.7172   -0.4138
            4   O1a O     1.4345    0.8276
            5   C8x C    -0.7207    0.4172
            6   O1a O     0.0034    1.6586
            7   C8y C     0.0000   -0.8310
            8   C8y C    -0.7207   -0.4138
            9   O1a O     0.0034   -1.6586
            10  X   Cl   -1.4379   -0.8310
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     5   8 2
            8     7   9 1
            9     8  10 1
            10    7   8 1


entry: C07103
name: --- - 2-Hydroxy-1,4-benzoquinone - Hydroxybenzoquinone
formula: C6H4O3
kcf:
ATOM        9
            1   C2y C     0.5552    0.3207
            2   C5x C    -0.1586    0.7345
            3   C2x C     0.5552   -0.5034
            4   O1a O     1.2690    0.7345
            5   C2x C    -0.8724    0.3207
            6   O5x O    -0.1552    1.5586
            7   C5x C    -0.1586   -0.9172
            8   C2x C    -0.8724   -0.5034
            9   O5x O    -0.1552   -1.7414
BOND        9
            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     5   8 2
            8     7   9 2
            9     7   8 1


entry: C07104
name: --- - Loxapine
formula: C18H18ClN3O
kcf:
ATOM        23
            1   C2y C    25.8735  -17.8355
            2   C8y C    26.5326  -16.8702
            3   N1y N    25.8735  -19.2111
            4   N2x N    24.4173  -17.8355
            5   C8y C    26.5384  -15.4946
            6   C8y C    23.6889  -16.8586
            7   O2x O    25.0876  -14.5987
            8   C8y C    23.6716  -15.5062
            9   C8x C    22.4558  -14.8247
            10  C8x C    21.2577  -15.5369
            11  C8x C    21.2749  -16.8894
            12  C8x C    22.4908  -17.5708
            13  C8x C    27.7367  -17.5721
            14  C8y C    28.9467  -16.8803
            15  C8x C    28.9525  -15.5047
            16  C8x C    27.7483  -14.8028
            17  X   Cl   30.1259  -17.5676
            18  C1x C    24.6424  -19.9216
            19  C1x C    24.6422  -21.3154
            20  N1y N    25.8491  -22.0125
            21  C1x C    27.0803  -21.3021
            22  C1x C    27.0806  -19.9083
            23  C1a C    25.8489  -23.4165
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    6  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18    5  16 1
            19   14  17 1
            20    3  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    3  22 1
            26   20  23 1


entry: C07106
name: --- - Mafenide
formula: C7H10N2O2S
kcf:
ATOM        12
            1   C8y C    24.5916  -19.0452
            2   C8x C    25.7433  -18.3610
            3   C8x C    24.5976  -20.3956
            4   S4a S    23.4165  -18.3727
            5   C8x C    26.9067  -19.0392
            6   C8x C    25.7550  -21.0620
            7   N1a N    24.1766  -17.1041
            8   O3c O    22.0953  -17.6303
            9   O3c O    22.5631  -19.8461
            10  C8y C    26.9067  -20.3839
            11  C1b C    28.0818  -21.0563
            12  N1a N    29.2395  -20.3781
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12    6  10 1


entry: C07107
name: --- - Maprotiline
formula: C20H23N
kcf:
ATOM        21
            1   C1x C    21.9800  -16.7300
            2   C1x C    21.9800  -17.8500
            3   C1z C    21.4900  -15.8200
            4   C8y C    20.2300  -16.5200
            5   C8y C    22.7500  -16.5200
            6   C1b C    21.4900  -14.3500
            7   C8y C    20.2300  -17.9200
            8   C8x C    18.9700  -15.7500
            9   C8y C    22.7500  -17.9900
            10  C8x C    24.0100  -15.8200
            11  C1b C    22.7500  -13.6500
            12  C1y C    21.4900  -18.6900
            13  C8x C    18.9000  -18.6200
            14  C8x C    17.7100  -16.4500
            15  C8x C    23.9400  -18.6900
            16  C8x C    25.2700  -16.5900
            17  C1b C    23.9400  -14.4200
            18  C8x C    17.7100  -17.9200
            19  C8x C    25.2700  -17.9900
            20  N1b N    25.2700  -13.7200
            21  C1a C    26.5300  -14.4200
BOND        24
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 2
            15   11  17 1
            16   13  18 1
            17   15  19 2
            18   17  20 1
            19   20  21 1
            20    9  12 1
            21   14  18 2
            22   16  19 1
            23    2  12 1
            24    1   3 1


entry: C07108
name: --- - Tamoxifen
formula: C26H29NO
kcf:
ATOM        28
            1   C2c C     0.9793   -0.5379
            2   C2c C     0.9862   -1.3552
            3   C8y C     0.2483   -0.1034
            4   C8y C     1.7345   -0.0966
            5   C8y C     0.2759   -1.7759
            6   C1b C     1.7069   -1.7759
            7   C8x C     0.2448    0.7138
            8   C8x C    -0.4621   -0.5207
            9   C8x C     1.6931    0.6931
            10  C8x C     2.4103   -0.5310
            11  C8x C    -0.4379   -1.3690
            12  C8x C     0.2862   -2.5897
            13  C1a C     1.7069   -2.6000
            14  C8x C    -0.4724    1.1241
            15  C8x C    -1.1862   -0.1276
            16  C8x C     2.4310    1.1276
            17  C8x C     3.1483   -0.0966
            18  C8x C    -1.1448   -1.7828
            19  C8x C    -0.4207   -3.0103
            20  C8y C    -1.1828    0.7069
            21  C8x C     3.1586    0.7103
            22  C8x C    -1.1414   -2.6069
            23  O2a O    -1.9345    1.1069
            24  C1b C    -1.9448    1.9517
            25  C1b C    -2.6724    2.3621
            26  N1c N    -2.6931    3.1828
            27  C1a C    -3.3897    3.5862
            28  C1a C    -1.9379    3.6241
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 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   14  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   15  20 2
            29   17  21 2
            30   19  22 1


entry: C07111
name: --- - Ethylbenzene - Phenylethane - Ethylbenzol - Ethylenzene
formula: C8H10
kcf:
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8103   -0.0517
            3   C8x C     0.6276   -0.0517
            4   C1b C    -0.0897    1.1897
            5   C8x C    -0.8103   -0.8793
            6   C8x C     0.6276   -0.8793
            7   C1a C     0.6310    1.6069
            8   C8x C    -0.0897   -1.2966
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   8 2


entry: C07112
name: --- - 1-Phenylethanol - Methylphenyl carbinol - alpha-Methylbenzyl alcohol
formula: C8H10O
kcf:
ATOM        9
            1   C8y C     0.0000    0.1828
            2   C8x C    -0.7207   -0.2310
            3   C8x C     0.7172   -0.2310
            4   C1c C     0.0000    1.0138
            5   C8x C    -0.7207   -1.0586
            6   C8x C     0.7172   -1.0586
            7   C1a C     0.7207    1.4276
            8   O1a O    -0.7172    1.4310
            9   C8x C     0.0000   -1.4759
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 2


entry: C07113
formula: C8H8O
name:
--- 
- Acetophenone
- 1-Phenylethanone
- Phenyl methyl ketone
- Acetylbenzene
- Methyl phenyl ketone

kcf:
ATOM        9
            1   C8y C     0.0000    0.1828
            2   C8x C    -0.7207   -0.2310
            3   C8x C     0.7172   -0.2310
            4   C5a C     0.0000    1.0138
            5   C8x C    -0.7207   -1.0586
            6   C8x C     0.7172   -1.0586
            7   C1a C     0.7207    1.4276
            8   O5a O    -0.7172    1.4310
            9   C8x C     0.0000   -1.4759
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2


entry: C07114
name: --- - Benzoyl acetate
formula: C9H8O3
kcf:
ATOM        12
            1   C8y C    -0.1897   -0.4414
            2   C5a C    -0.1690    0.3793
            3   C8x C     0.5172   -0.8724
            4   C8x C    -0.9172   -0.8345
            5   C1b C     0.5552    0.7793
            6   O5a O    -0.8759    0.8138
            7   C8x C     0.4966   -1.6965
            8   C8x C    -0.9345   -1.6655
            9   C6a C     0.5759    1.6035
            10  C8x C    -0.2310   -2.1000
            11  O6a O     1.3035    1.9966
            12  O6a O    -0.1276    2.0345
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12    8  10 2


entry: C07115
name: --- - Mechlorethamine
formula: C5H11Cl2N
kcf:
ATOM        8
            1   N1c N    25.6900  -18.6546
            2   C1b C    24.4792  -17.9562
            3   C1b C    26.9008  -17.9562
            4   C1a C    25.6900  -20.0576
            5   C1b C    23.2626  -18.6546
            6   C1b C    28.1174  -18.6546
            7   X   Cl   22.0517  -17.9562
            8   X   Cl   29.3283  -17.9562
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1


entry: C07116
name: --- - Meclizine
formula: C25H27ClN2
kcf:
ATOM        28
            1   C1c C    25.7183  -21.8193
            2   N1y N    25.7183  -20.4217
            3   C8y C    26.9294  -22.5181
            4   C8y C    24.5012  -22.5181
            5   C1x C    26.9353  -19.7230
            6   C1x C    24.5071  -19.7172
            7   C8x C    26.9236  -23.9156
            8   C8x C    28.1407  -21.8193
            9   C8x C    24.5012  -23.9156
            10  C8x C    23.2958  -21.8193
            11  C1x C    26.9353  -18.3197
            12  C1x C    24.5071  -18.3197
            13  C8x C    28.1348  -24.6202
            14  C8x C    29.3518  -22.5181
            15  C8x C    23.2958  -24.6202
            16  C8x C    22.0788  -22.5181
            17  N1y N    25.7240  -17.6209
            18  C8y C    29.3518  -23.9156
            19  C8x C    22.0788  -23.9156
            20  C1b C    25.7240  -16.2233
            21  X   Cl   30.5572  -24.6202
            22  C8y C    24.5129  -15.5188
            23  C8x C    23.3017  -16.2233
            24  C8x C    24.5188  -14.1212
            25  C8y C    22.0905  -15.5188
            26  C8x C    23.3017  -13.4225
            27  C8x C    22.0905  -14.1212
            28  C1a C    20.8734  -16.2233
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   12  17 1
            29   14  18 1
            30   16  19 2
            31   26  27 2


entry: C07117
name: --- - Meclofenamate - Meclofenamic acid
formula: C14H11Cl2NO2
kcf:
ATOM        19
            1   C8y C    26.3354  -18.7250
            2   N1b N    25.1300  -19.4238
            3   C8y C    27.5524  -19.4181
            4   C8y C    26.3354  -17.3218
            5   C8y C    23.9189  -18.7250
            6   C8y C    28.7635  -18.7250
            7   X   Cl   27.5581  -20.8214
            8   C8x C    27.5524  -16.6230
            9   X   Cl   25.1300  -16.6171
            10  C8y C    22.7076  -19.4238
            11  C8x C    23.9189  -17.3275
            12  C8x C    28.7635  -17.3218
            13  C1a C    29.9748  -19.4181
            14  C8x C    21.4906  -18.7250
            15  C6a C    22.7076  -20.8214
            16  C8x C    22.7076  -16.6230
            17  C8x C    21.4906  -17.3275
            18  O6a O    21.4965  -21.5259
            19  O6a O    23.9246  -21.5259
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19    8  12 2
            20   16  17 1


entry: C07118
name: --- - Benzoyl acetyl-CoA - Benzoyl acetyl coenzyme A
formula: C30H42N7O18P3S
kcf:
ATOM        59
            1   N4y N    -0.3207    1.8000
            2   C1y C    -0.9724    1.5897
            3   C8y C     0.8621    1.8000
            4   C8x C    -0.3207    2.4897
            5   O2x O    -1.5276    1.9966
            6   C1y C    -1.1897    0.9448
            7   C8y C     0.8655    2.4897
            8   N5x N     1.4552    1.4586
            9   N5x N     0.2724    2.8310
            10  C1y C    -2.0828    1.5897
            11  C1y C    -1.8724    0.9448
            12  O1a O    -0.7828    0.3897
            13  C8y C     1.4552    2.8276
            14  C8x C     2.0448    1.7966
            15  C1b C    -2.7345    1.8035
            16  O2b O    -2.2241    0.4207
            17  N5x N     2.0483    2.4862
            18  N1a N     1.4586    3.5103
            19  O2b O    -3.7207    1.2931
            20  P1b P    -3.1276    0.4207
            21  P1b P    -4.4069    1.2931
            22  O1c O    -3.8448    0.4207
            23  O1c O    -3.1276    1.2207
            24  O3b O    -3.1276   -0.2655
            25  O2c O    -4.3931   -0.0828
            26  O1c O    -4.4103    1.9793
            27  O3b O    -5.0897    1.3000
            28  P1b P    -4.4103   -1.3207
            29  O2b O    -3.7241   -1.3207
            30  O1c O    -4.4138   -2.0035
            31  O3b O    -5.1000   -1.3207
            32  C1b C    -3.1345   -0.9759
            33  C1d C    -2.5414   -1.3207
            34  C1c C    -1.9552   -0.9759
            35  C1a C    -2.5414   -2.0035
            36  C1a C    -2.5448   -0.6379
            37  C5a C    -1.3586   -1.3207
            38  O1a O    -1.9552   -0.2931
            39  N1b N    -0.7690   -0.9759
            40  O5a O    -1.3586   -2.0035
            41  C1b C    -0.1793   -1.3207
            42  C1b C     0.4103   -0.9759
            43  C5a C     1.0035   -1.3207
            44  N1b N     1.5931   -0.9759
            45  O5a O     1.0035   -2.0035
            46  C1b C     2.1828   -1.3207
            47  C1b C     2.7759   -0.9759
            48  S2a S     3.3586   -1.3138
            49  C5a C     4.0103   -0.9586
            50  C1b C     4.6414   -1.3345
            51  O5a O     4.0172   -0.2276
            52  C5a C     5.2793   -0.9724
            53  C8y C     5.9103   -1.3483
            54  O5a O     5.2897   -0.2414
            55  C8x C     5.9000   -2.0793
            56  C8x C     6.5448   -0.9862
            57  C8x C     6.5310   -2.4552
            58  C8x C     7.1759   -1.3621
            59  C8x C     7.1690   -2.0931
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   53  56 1
            56   55  57 1
            57   56  58 2
            58   57  59 2
            59    7   9 1
            60   10  11 1
            61   14  17 1
            62   58  59 1


entry: C07119
name: --- - Medroxyprogesterone
formula: C22H32O3
kcf:
ATOM        25
            1   C1y C     0.2517   -0.5345
            2   C1y C     0.9586   -0.1276
            3   C1y C    -0.4552   -0.1207
            4   C1x C     0.2517   -1.3517
            5   C1z C     0.9690    0.6862
            6   C1x C     2.3759   -0.1448
            7   C1z C    -1.1655   -0.5241
            8   C1x C    -0.4483    0.7000
            9   C1y C    -0.4621   -1.7621
            10  C1z C     1.6828    1.0897
            11  C1x C     0.2621    1.1035
            12  C1a C     0.9828    1.4276
            13  C1x C     2.3897    0.6690
            14  C2y C    -1.1690   -1.3448
            15  C1x C    -1.8759   -0.1172
            16  C1a C    -1.1724    0.2207
            17  C1a C    -0.4655   -2.5862
            18  C5a C     1.6897    1.9103
            19  O1a O     2.3172    1.5483
            20  C2x C    -1.8759   -1.7586
            21  C1x C    -2.5828   -0.5241
            22  C1a C     0.9897    2.3276
            23  O5a O     2.4103    2.3103
            24  C5x C    -2.5828   -1.3448
            25  O5x O    -3.2966   -1.7586
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   10  19 1 #Down
            19   14  20 2
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   24  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  24 1


entry: C07120
name: --- - Megestrol
formula: C22H30O3
kcf:
ATOM        25
            1   C1y C     0.2448   -0.5345
            2   C1y C     0.9517   -0.1345
            3   C1y C    -0.4517   -0.1241
            4   C2x C     0.2448   -1.3448
            5   C1z C     0.9586    0.6724
            6   C1x C     2.3517   -0.1517
            7   C1z C    -1.1552   -0.5276
            8   C1x C    -0.4448    0.6862
            9   C2y C    -0.4586   -1.7517
            10  C1z C     1.6621    1.0724
            11  C1x C     0.2586    1.0862
            12  C1a C     0.9759    1.4000
            13  C1x C     2.3586    0.6552
            14  C2y C    -1.1586   -1.3379
            15  C1x C    -1.8586   -0.1207
            16  C1a C    -1.1241    0.2103
            17  C1a C    -0.4621   -2.5621
            18  C5a C     1.6724    1.8828
            19  O1a O     2.3759    1.5621
            20  C2x C    -1.8586   -1.7483
            21  C1x C    -2.5621   -0.5276
            22  C1a C     0.9759    2.2966
            23  O5a O     2.3310    2.4241
            24  C5x C    -2.5621   -1.3379
            25  O5x O    -3.2690   -1.7483
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1
            17   10  18 1 #Up
            18   10  19 1 #Down
            19   14  20 2
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   24  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  24 1


entry: C07123
name: --- - 2-Hydroxy-6-oxo-octa-2,4-dienoate
formula: C8H10O4
kcf:
ATOM        12
            1   C2b C    -0.3483   -1.2276
            2   C2c C     0.3621   -0.8103
            3   C2b C    -1.0690   -0.8103
            4   C6a C     0.3621    0.0172
            5   O1a O     1.0828   -1.2276
            6   C2b C    -1.0690    0.0172
            7   O6a O     1.0759   -0.4000
            8   O6a O     1.0793    0.4310
            9   C5a C    -0.3517    0.4276
            10  C1b C    -0.3483    1.2586
            11  O5a O    -1.1483    0.6483
            12  C1a C     0.3690    1.6759
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1


entry: C07124
name: --- - Tamsulosin
formula: C20H28N2O5S
kcf:
ATOM        28
            1   C8y C    -2.4310    1.2379
            2   C8y C    -3.1586    0.7655
            3   C8x C    -1.7897    0.7655
            4   S4a S    -2.4379    2.0035
            5   C8x C    -3.1586   -0.0586
            6   O2a O    -3.8552    1.2241
            7   C8y C    -1.7897   -0.0310
            8   N1a N    -1.6586    2.5828
            9   O3c O    -3.2690    1.9448
            10  O3c O    -2.7000    2.8828
            11  C8x C    -2.4310   -0.4793
            12  C1a C    -4.6207    0.7483
            13  C1b C    -1.0759   -0.4586
            14  C1c C    -0.3586   -0.0586
            15  N1b N     0.3034   -0.4414
            16  C1a C    -0.3586    0.7931
            17  C1b C     1.0276   -0.0828
            18  C1b C     1.7138   -0.4690
            19  O2a O     2.4276   -0.1138
            20  C8y C     3.1276   -0.5034
            21  C8y C     3.1276   -1.3207
            22  C8x C     3.8724   -0.0931
            23  C8x C     3.8724   -1.7276
            24  O2a O     2.4483   -1.7276
            25  C8x C     4.5138   -0.5034
            26  C8x C     4.5138   -1.3862
            27  C1b C     2.4483   -2.5310
            28  C1a C     1.7035   -2.9621
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 2
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28    7  11 1
            29   25  26 1


entry: C07126
name: --- - Menadiol
formula: C11H10O2
kcf:
ATOM        13
            1   C8y C    25.0839  -18.2999
            2   C8y C    25.0839  -19.7041
            3   C8y C    26.2958  -17.6066
            4   C8x C    23.8778  -17.6066
            5   C8y C    26.2899  -20.4089
            6   C8x C    23.8778  -20.4089
            7   C8y C    27.5075  -18.3115
            8   O1a O    26.3015  -16.2084
            9   C8x C    22.6603  -18.2999
            10  C8x C    27.5018  -19.7098
            11  O1a O    26.3541  -21.8130
            12  C8x C    22.6603  -19.7041
            13  C1a C    28.7252  -17.6183
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1


entry: C07127
name: --- - Terazosin - Terazosine
formula: C19H25N5O4
kcf:
ATOM        28
            1   C8y C    27.7059  -19.8455
            2   C8y C    27.7059  -18.4935
            3   C8x C    28.8941  -20.5187
            4   C8y C    26.5235  -20.5187
            5   N5x N    26.5235  -17.8145
            6   C8x C    28.8941  -17.8145
            7   C8y C    30.0589  -19.8455
            8   N5x N    25.3353  -19.8806
            9   N1a N    26.5235  -21.7478
            10  C8y C    25.3353  -18.4935
            11  C8y C    30.0589  -18.4935
            12  O2a O    31.4111  -20.4893
            13  N1y N    24.1881  -17.7968
            14  O2a O    31.2648  -17.5919
            15  C1a C    33.0792  -20.4893
            16  C1x C    22.9296  -18.4290
            17  C1x C    24.2056  -16.4331
            18  C1a C    32.8685  -17.5919
            19  C1x C    21.7940  -17.7091
            20  C1x C    23.0936  -15.7013
            21  N1y N    21.8585  -16.3100
            22  C5a C    20.2020  -15.4555
            23  C1y C    18.9377  -16.0233
            24  O5a O    20.2020  -14.0684
            25  C1x C    18.4988  -17.3462
            26  O2x O    17.7847  -15.3326
            27  C1x C    17.1466  -17.3462
            28  C1x C    16.6959  -16.1462
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 2
            30   20  21 1
            31   27  28 1


entry: C07128
name: --- - Meperidine
formula: C15H21NO2
kcf:
ATOM        18
            1   C8x C    23.1000  -14.2800
            2   C8y C    23.1000  -15.6800
            3   C8x C    24.2900  -16.3800
            4   C8x C    25.4800  -15.6800
            5   C8x C    25.4800  -14.2800
            6   C8x C    24.2900  -13.5800
            7   C1z C    21.8400  -16.3800
            8   C1x C    20.6500  -15.7500
            9   C1x C    19.4600  -16.4500
            10  N1y N    19.4600  -17.8500
            11  C1x C    20.6500  -18.4800
            12  C1x C    21.8400  -17.7800
            13  C1a C    18.2000  -18.5500
            14  C7a C    22.5400  -17.6400
            15  O7a O    24.0100  -17.6400
            16  O7a O    21.8400  -18.8300
            17  C1b C    24.6400  -18.8300
            18  C1a C    26.1100  -18.8300
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1


entry: C07129
name: --- - Terbutaline
formula: C12H19NO3
kcf:
ATOM        16
            1   C1d C     2.1793    0.1862
            2   N1b N     1.4655    0.6000
            3   C1a C     2.8897    0.6034
            4   C1a C     2.1793   -0.6379
            5   C1a C     2.9552   -0.2586
            6   C1b C     0.7552    0.1862
            7   C1c C     0.0414    0.5966
            8   C8y C    -0.6690    0.1862
            9   O1a O     0.0379    1.4207
            10  C8x C    -0.6690   -0.6483
            11  C8x C    -1.3862    0.5897
            12  C8y C    -1.3862   -1.0621
            13  C8y C    -2.0966    0.1793
            14  C8x C    -2.1000   -0.6483
            15  O1a O    -1.3828   -1.8862
            16  O1a O    -2.8138    0.5897
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 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  14 2


entry: C07130
name: --- - Theophylline - 1,3-Dimethylxanthine
formula: C7H8N4O2
kcf:
ATOM        13
            1   C8y C    24.1848  -17.2082
            2   C8y C    24.1848  -18.6318
            3   C8y C    25.3867  -16.5023
            4   N4x N    22.8837  -16.7764
            5   N4y N    25.3867  -19.3144
            6   N5x N    22.8837  -19.0636
            7   N4y N    26.6061  -17.2374
            8   O5x O    25.3867  -15.1253
            9   C8x C    22.0669  -17.9317
            10  C8y C    26.6061  -18.5794
            11  C1a C    25.3867  -20.7440
            12  C1a C    27.8547  -16.5606
            13  O5x O    27.8547  -19.2794
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1


entry: C07132
name: --- - Thiethylperazine - Ethylthioperazine
formula: C22H29N3S2
kcf:
ATOM        27
            1   C8y C    19.1100  -18.6900
            2   N1y N    20.3700  -17.9900
            3   C8y C    19.1100  -20.0900
            4   C8x C    17.9200  -17.9900
            5   C8y C    21.5600  -18.6900
            6   S2x S    20.3700  -20.7900
            7   C8x C    17.9200  -20.7900
            8   C8x C    16.7300  -18.6900
            9   C8y C    21.5600  -20.0900
            10  C8x C    22.7500  -17.9900
            11  C8x C    16.7300  -20.0900
            12  C8x C    22.7500  -20.7900
            13  C8y C    23.9400  -18.6900
            14  C8x C    23.9400  -20.0900
            15  S2a S    25.2000  -17.9900
            16  C1b C    26.3900  -18.6900
            17  C1a C    27.5800  -17.9900
            18  C1b C    20.3700  -16.5900
            19  C1b C    21.5600  -15.8200
            20  C1b C    21.5600  -14.4900
            21  N1y N    22.7500  -13.7900
            22  C1x C    23.9400  -14.4200
            23  C1x C    25.2000  -13.7200
            24  N1y N    25.2000  -12.3200
            25  C1x C    24.0100  -11.6900
            26  C1x C    22.7500  -12.3900
            27  C1a C    26.3900  -11.6200
BOND        30
            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   16  17 1
            20    2  18 1
            21   18  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   21  26 1
            30   24  27 1


entry: C07139
name: --- - Ticarcillin
formula: C15H16N2O6S2
kcf:
ATOM        25
            1   C1y C    28.0864  -16.0194
            2   C5x C    28.0864  -17.4078
            3   N1y N    29.4748  -17.4078
            4   C1y C    29.4748  -16.0194
            5   C1y C    30.7939  -17.8242
            6   C1z C    31.6267  -16.7136
            7   S2x S    30.7939  -15.6029
            8   C1a C    32.5986  -17.6855
            9   C1a C    32.5986  -15.7417
            10  C6a C    31.2797  -19.2127
            11  O6a O    32.6680  -19.2127
            12  O6a O    30.4466  -20.3235
            13  N1b N    26.9063  -15.3251
            14  C5a C    25.7261  -16.0194
            15  O5x O    26.9063  -18.1020
            16  O5a O    25.7261  -17.4078
            17  C1c C    24.4766  -15.3251
            18  C6a C    23.2622  -16.0532
            19  C8y C    24.5230  -13.8977
            20  O6a O    22.0180  -15.3620
            21  O6a O    23.2156  -17.4595
            22  C8x C    25.6609  -13.0417
            23  C8x C    25.1984  -11.6950
            24  S2x S    23.7747  -11.7187
            25  C8x C    23.3572  -13.0800
BOND        27
            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
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2


entry: C07140
name: --- - Ticlopidine
formula: C14H14ClNS
kcf:
ATOM        17
            1   C8x C    19.0400  -17.2200
            2   C8x C    19.0400  -18.6200
            3   C8x C    20.2524  -19.3200
            4   C8y C    21.4649  -18.6200
            5   C8y C    21.4649  -17.2200
            6   C8x C    20.2524  -16.5200
            7   C1b C    22.6773  -19.3200
            8   N1y N    23.8897  -18.6200
            9   C1x C    23.8897  -17.2200
            10  X   Cl   22.6773  -16.5200
            11  C1x C    25.1022  -19.3200
            12  C8y C    26.3146  -18.6200
            13  C8y C    26.3146  -17.2200
            14  C1x C    25.1022  -16.5200
            15  C8x C    27.6461  -19.0526
            16  C8x C    28.4690  -17.9200
            17  S2x S    27.6461  -16.7874
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1


entry: C07141
name: --- - Timolol
formula: C13H24N4O3S
kcf:
ATOM        21
            1   C8y C     7.1400   -9.9400
            2   C8y C     8.5400   -9.9400
            3   N5x N     8.9726   -8.6085
            4   S2x S     7.8400   -7.7856
            5   N5x N     6.7074   -8.6085
            6   N1y N     6.3171  -11.0726
            7   O2a O     9.3629  -11.0726
            8   C1b C    10.7734  -11.0645
            9   C1c C    11.4801  -12.2724
            10  C1x C     4.9171  -11.0726
            11  C1x C     4.2171  -12.2851
            12  O2x O     4.9171  -13.4975
            13  C1x C     6.3171  -13.4975
            14  C1x C     7.0171  -12.2851
            15  C1b C    12.8799  -12.2643
            16  N1b N    13.5807  -13.4620
            17  C1d C    14.9799  -13.4539
            18  O1a O    10.7966  -13.4719
            19  C1a C    16.3799  -13.4539
            20  C1a C    14.9758  -12.0400
            21  C1a C    14.9840  -14.8400
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    6  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19    9  18 1 #Down
            20   17  19 1
            21   17  20 1
            22   17  21 1


entry: C07142
name: --- - Tocainide
formula: C11H16N2O
kcf:
ATOM        14
            1   C8y C    26.1204  -17.9085
            2   N1b N    24.9090  -17.2156
            3   C8y C    26.1145  -19.3179
            4   C8y C    27.3317  -17.2213
            5   C5a C    23.6978  -17.9028
            6   C8x C    27.3317  -20.0226
            7   C1a C    24.8974  -20.0167
            8   C8x C    28.5372  -17.9144
            9   C1a C    27.2676  -15.8121
            10  C1c C    22.4863  -17.2039
            11  O5a O    23.7618  -19.3005
            12  C8x C    28.5431  -19.3179
            13  C1a C    21.2751  -17.8969
            14  N1a N    22.4863  -15.8005
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14    8  12 2


entry: C07143
name: --- - Mesoridazine
formula: C21H26N2OS2
kcf:
ATOM        26
            1   C8y C    22.1142  -18.5674
            2   N1y N    23.3450  -17.8966
            3   C8y C    22.0851  -19.9671
            4   C8x C    20.9128  -17.8442
            5   C8y C    24.5349  -18.6256
            6   C1b C    23.3040  -16.4967
            7   S2x S    23.2749  -20.6904
            8   C8x C    20.8602  -20.6437
            9   C8x C    19.6820  -18.5265
            10  C8y C    24.4999  -20.0255
            11  C8x C    25.7655  -17.9549
            12  C1b C    24.5407  -15.8260
            13  C8x C    19.6587  -19.9323
            14  C8x C    25.6897  -20.7488
            15  C8y C    26.9495  -18.6899
            16  C1y C    24.5698  -14.4203
            17  C8x C    26.9847  -20.0839
            18  C1x C    23.3741  -13.6970
            19  N1y N    25.8005  -13.7553
            20  C1x C    23.4033  -12.2973
            21  C1x C    25.8355  -12.3497
            22  C1x C    24.6398  -11.6264
            23  S4a S    28.1646  -17.9938
            24  C1a C    29.3546  -18.6863
            25  O3c O    28.1400  -16.5900
            26  C1a C    27.0310  -14.5095
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 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  10 1
            23    9  13 1
            24   15  17 1
            25   21  22 1
            26   15  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1


entry: C07144
name: --- - Metaproterenol - Orciprenaline
formula: C11H17NO3
kcf:
ATOM        15
            1   C8y C    24.4609  -19.7394
            2   C8x C    23.2500  -20.4438
            3   C8x C    24.4609  -18.3423
            4   C1c C    25.6716  -20.4438
            5   C8y C    22.0335  -19.7394
            6   C8y C    23.2500  -17.6437
            7   C1b C    26.8882  -19.7394
            8   O1a O    25.6775  -21.8408
            9   C8x C    22.0335  -18.3423
            10  O1a O    20.8286  -20.4438
            11  O1a O    23.2500  -16.2409
            12  N1b N    28.0991  -20.4379
            13  C1c C    29.3098  -19.7336
            14  C1a C    30.5206  -20.4379
            15  C1a C    29.3098  -18.3366
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15    6   9 1


entry: C07146
name: --- - Metaraminol
formula: C9H13NO2
kcf:
ATOM        12
            1   C8y C     0.1276   -0.2586
            2   C1c C     0.9276    0.2034
            3   C8x C    -0.5759    0.1483
            4   C8x C     0.1276   -1.0759
            5   C1c C     0.9517    1.0207
            6   O1a O     1.6517   -0.2241
            7   C8y C    -1.2828   -0.2586
            8   C8x C    -0.5759   -1.4862
            9   C1a C     0.2552    1.4483
            10  N1a N     1.6724    1.4103
            11  C8x C    -1.2828   -1.0759
            12  O1a O    -1.9931    0.1483
BOND        12
            1     2   1 1 #Down
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    7  12 1
            12    8  11 1


entry: C07147
name: --- - Tolazoline - 4,5-Dihydro-2-(phenylmethyl)-1H-imidazole
formula: C10H12N2
kcf:
ATOM        12
            1   C8y C    26.0674  -17.2502
            2   C1b C    24.8622  -16.5399
            3   C8x C    26.0557  -18.6591
            4   C8x C    27.2900  -16.5691
            5   C2y C    23.6454  -17.2211
            6   C8x C    27.2609  -19.3635
            7   C8x C    28.4951  -17.2851
            8   N1x N    22.3762  -16.6331
            9   N2x N    23.4882  -18.6009
            10  C8x C    28.4835  -18.6765
            11  C1x C    21.4213  -17.6694
            12  C1x C    22.1142  -18.8920
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    7  10 2
            13   11  12 1


entry: C07148
name: --- - Tolbutamide
formula: C12H18N2O3S
kcf:
ATOM        18
            1   C8y C    27.9642  -17.9438
            2   S4a S    26.7831  -17.2479
            3   C8x C    29.1686  -17.2596
            4   C8x C    27.9642  -19.2943
            5   N1b N    25.2630  -17.9964
            6   O3c O    25.9704  -16.0436
            7   O3c O    27.7830  -15.9851
            8   C8x C    30.3615  -17.9379
            9   C8x C    29.1512  -20.0017
            10  C5a C    24.1170  -17.2713
            11  C8y C    30.3615  -19.3118
            12  N1b N    22.9067  -17.9145
            13  O5a O    24.1814  -15.8915
            14  C1a C    31.5484  -20.0017
            15  C1b C    21.7725  -17.1894
            16  C1b C    20.6148  -17.8677
            17  C1b C    19.4338  -17.1369
            18  C1a C    18.3403  -17.7566
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   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  11 2


entry: C07149
name: --- - Tolmetin
formula: C15H15NO3
kcf:
ATOM        19
            1   C8y C    24.9251  -17.9953
            2   C5a C    26.2176  -17.4105
            3   N4y N    23.8374  -17.1415
            4   C8x C    24.4514  -19.3113
            5   C8y C    27.4457  -18.0479
            6   O5a O    26.2410  -15.9600
            7   C8y C    22.6793  -17.9368
            8   C1a C    23.8723  -15.7612
            9   C8x C    23.0711  -19.3227
            10  C8x C    28.6389  -17.3694
            11  C8x C    27.4283  -19.4458
            12  C1b C    21.3459  -17.3637
            13  C8x C    29.8262  -18.0713
            14  C8x C    28.6213  -20.1416
            15  C6a C    20.2580  -18.0421
            16  C8y C    29.8262  -19.4632
            17  O6a O    18.8369  -17.4105
            18  O6a O    20.2580  -19.4692
            19  C1a C    31.0251  -20.1944
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2


entry: C07151
name: --- - Metformin
formula: C4H11N5
kcf:
ATOM        9
            1   C2c C    26.2960  -19.4016
            2   N1b N    25.0898  -18.7081
            3   N1c N    27.5139  -18.7081
            4   N2a N    26.2960  -20.8058
            5   C2c C    23.8721  -19.4016
            6   C1a C    28.7260  -19.4016
            7   C1a C    27.5139  -17.3038
            8   N1a N    22.6600  -18.7081
            9   N2a N    23.8721  -20.8058
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2


entry: C07153
name: --- - Tramadol
formula: C16H25NO2
kcf:
ATOM        19
            1   C1z C    23.1490  -18.5978
            2   C8y C    24.3600  -19.3056
            3   C1y C    23.1550  -17.2055
            4   C1x C    21.9323  -19.2998
            5   O1a O    23.1550  -19.9959
            6   C8x C    25.5710  -18.6095
            7   C8x C    24.3542  -20.7096
            8   C1x C    21.9381  -16.5035
            9   C1b C    24.3658  -16.5035
            10  C1x C    20.7271  -18.6036
            11  C8y C    26.7760  -19.3116
            12  C8x C    25.5650  -21.4117
            13  C1x C    20.7213  -17.2055
            14  N1c N    24.3658  -15.1054
            15  C8x C    26.7819  -20.7156
            16  O2a O    27.9929  -18.6095
            17  C1a C    25.5767  -14.4034
            18  C1a C    23.1550  -14.4034
            19  C1a C    29.2039  -19.3116
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19   10  13 1
            20   12  15 1


entry: C07155
name: --- - Tranylcypromine
formula: C9H11N
kcf:
ATOM        10
            1   C1y C    25.4752  -17.1317
            2   C8y C    24.2782  -17.8382
            3   C1y C    26.8765  -17.1317
            4   C1x C    26.1759  -15.9171
            5   C8x C    23.0635  -17.1317
            6   C8x C    24.2782  -19.2280
            7   N1a N    28.0969  -17.8382
            8   C8x C    21.8490  -17.8382
            9   C8x C    23.0635  -19.9287
            10  C8x C    21.8490  -19.2280
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     6   9 2
            9     8  10 2
            10    3   4 1
            11    9  10 1


entry: C07156
name: --- - Trazodone
formula: C19H22ClN5O
kcf:
ATOM        26
            1   N4y N    29.7538  -17.1384
            2   C8y C    30.4601  -15.9359
            3   C8y C    28.3819  -16.8582
            4   C8x C    30.4484  -18.3527
            5   N5x N    29.5203  -14.8968
            6   C8x C    31.8554  -15.9417
            7   N4y N    28.2419  -15.4631
            8   O5x O    27.3487  -17.7981
            9   C8x C    31.8437  -18.3585
            10  C8x C    32.5383  -17.1560
            11  C1b C    27.0335  -14.7683
            12  C1b C    25.8193  -15.4572
            13  C1b C    24.6050  -14.7566
            14  N1y N    23.3966  -15.4514
            15  C1x C    23.3908  -16.8582
            16  C1x C    22.1765  -14.7566
            17  C1x C    22.1765  -17.5647
            18  C1x C    20.9623  -15.4514
            19  N1y N    20.9623  -16.8582
            20  C8y C    19.7480  -17.5588
            21  C8x C    19.7480  -18.9598
            22  C8x C    18.5338  -16.8525
            23  C8y C    18.5338  -19.6604
            24  C8x C    17.3196  -17.5588
            25  C8x C    17.3196  -18.9598
            26  X   Cl   18.5338  -21.0672
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   23  26 1
            26    5   7 1
            27    9  10 1
            28   18  19 1
            29   24  25 2


entry: C07159
formula: C10H14O3
name:
--- 
- 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate
- 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid

kcf:
ATOM        13
            1   C1y C     0.0931    0.0655
            2   C1z C    -0.3897    0.7379
            3   C5x C    -0.3966   -0.6000
            4   C1b C     0.9207    0.0621
            5   C2y C    -1.1759    0.4862
            6   C1a C     0.3172    1.1552
            7   C1a C    -0.6103    1.5379
            8   C2x C    -1.1793   -0.3379
            9   O5x O    -0.1414   -1.3897
            10  C6a C     1.3310   -0.6586
            11  C1a C    -1.8414    0.9759
            12  O6a O     0.9138   -1.3759
            13  O6a O     2.1586   -0.6621
BOND        13
            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    5  11 1
            11   10  12 1
            12   10  13 2
            13    5   8 2


entry: C07160
formula: C31H48N7O18P3S
name:
--- 
- 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA
- 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A

kcf:
ATOM        60
            1   N4y N    -0.3759    1.7483
            2   C1y C    -1.0310    1.5379
            3   C8y C     0.8069    1.7483
            4   C8x C    -0.3759    2.4379
            5   C1y C    -1.2448    0.8897
            6   O2x O    -1.5862    1.9448
            7   C8y C     0.8103    2.4379
            8   N5x N     1.4000    1.4069
            9   N5x N     0.2172    2.7793
            10  C1y C    -1.9276    0.8897
            11  O1a O    -0.8379    0.3345
            12  C1y C    -2.1414    1.5379
            13  C8y C     1.4034    2.7759
            14  C8x C     1.9931    1.7448
            15  O2b O    -2.2828    0.3655
            16  C1b C    -2.7931    1.7517
            17  N5x N     1.9931    2.4345
            18  N1a N     1.4069    3.4586
            19  P1b P    -3.1862    0.3655
            20  O2b O    -3.7793    1.2414
            21  O1c O    -3.9034    0.3655
            22  O1c O    -3.1862    1.1655
            23  O3b O    -3.1862   -0.3207
            24  P1b P    -4.4655    1.2414
            25  O2c O    -4.4517   -0.1379
            26  O1c O    -4.4690    1.9276
            27  O3b O    -5.1483    1.2448
            28  P1b P    -4.4724   -1.3759
            29  O2b O    -3.7828   -1.3759
            30  O1c O    -4.4759   -2.0621
            31  O3b O    -5.1586   -1.3759
            32  C1b C    -3.1931   -1.0310
            33  C1d C    -2.6000   -1.3759
            34  C1c C    -2.0103   -1.0310
            35  C1a C    -2.6000   -2.0621
            36  C1a C    -2.6034   -0.6931
            37  C5a C    -1.4172   -1.3759
            38  O1a O    -2.0103   -0.3483
            39  N1b N    -0.8241   -1.0310
            40  O5a O    -1.4172   -2.0621
            41  C1b C    -0.2345   -1.3759
            42  C1b C     0.3552   -1.0310
            43  C5a C     0.9483   -1.3759
            44  N1b N     1.5414   -1.0310
            45  O5a O     0.9483   -2.0621
            46  C1b C     2.1310   -1.3759
            47  C1b C     2.7207   -1.0310
            48  S2a S     3.3069   -1.3690
            49  C5a C     3.9586   -1.0138
            50  C1b C     4.5897   -1.3897
            51  O5a O     3.9655   -0.2828
            52  C1y C     5.2276   -1.0310
            53  C1z C     5.8586   -1.3966
            54  C5x C     5.3793   -0.3207
            55  C2y C     6.4000   -0.9103
            56  C1a C     5.4828   -2.0276
            57  C1a C     6.2172   -2.0276
            58  C2x C     6.1035   -0.2448
            59  O5x O     4.8862    0.2276
            60  C1a C     7.1172   -1.0621
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 1
            56   53  57 1
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60    7   9 1
            61   10  12 1
            62   14  17 1
            63   55  58 2


entry: C07163
name: --- - Methadone
formula: C21H27NO
kcf:
ATOM        23
            1   C1d C    25.7076  -19.4252
            2   C8y C    26.9609  -20.7310
            3   C8y C    24.5243  -20.6552
            4   C1b C    26.8967  -18.7431
            5   C5a C    24.5300  -18.7431
            6   C8x C    26.9609  -22.0950
            7   C8x C    28.1384  -20.0431
            8   C8x C    24.5243  -22.0250
            9   C8x C    23.3466  -19.9731
            10  C1c C    26.8967  -17.3733
            11  C1b C    23.3409  -19.4252
            12  O5a O    24.5300  -17.3733
            13  C8x C    28.1501  -22.7770
            14  C8x C    29.3277  -20.7250
            15  C8x C    23.3466  -22.7129
            16  C8x C    22.1575  -20.6552
            17  N1c N    28.0743  -16.6912
            18  C1a C    25.7076  -16.6912
            19  C1a C    22.1516  -18.7431
            20  C8x C    29.3334  -22.0834
            21  C8x C    22.1575  -22.0250
            22  C1a C    28.0743  -15.3271
            23  C1a C    29.2577  -17.3733
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   14  20 2
            24   16  21 2


entry: C07164
name: --- - Methamphetamine
formula: C10H15N
kcf:
ATOM        11
            1   C8y C    24.4715  -19.7457
            2   C1b C    25.6841  -20.4510
            3   C8x C    23.2592  -20.4510
            4   C8x C    24.4715  -18.3409
            5   C1c C    26.8964  -19.7516
            6   C8x C    22.0410  -19.7457
            7   C8x C    23.2592  -17.6474
            8   N1b N    28.1029  -20.4510
            9   C1a C    26.8964  -18.3583
            10  C8x C    22.0410  -18.3409
            11  C1a C    29.3095  -19.7573
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    7  10 1


entry: C07165
name: --- - Triclofos
formula: C2H4Cl3O4P
kcf:
ATOM        10
            1   C1d C    24.7341  -12.5927
            2   C1b C    23.5230  -11.8882
            3   O2b O    22.3116  -12.5927
            4   P1b P    20.9139  -12.5927
            5   O1c O    19.5165  -12.5927
            6   O1c O    20.9082  -13.9963
            7   O3b O    20.9082  -11.1951
            8   X   Cl   25.9439  -11.8996
            9   X   Cl   24.7296  -13.9985
            10  X   Cl   25.9443  -13.2986
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     1   9 1
            9     1  10 1


entry: C07166
name: --- - Trientine - Triethylenetetramine
formula: C6H18N4
kcf:
ATOM        10
            1   C1b C    -0.3621    0.2000
            2   C1b C     0.3621   -0.1966
            3   N1b N    -1.0759   -0.2172
            4   N1b N     1.0724    0.2207
            5   C1b C    -1.8035    0.1724
            6   C1b C     1.8035   -0.1724
            7   C1b C    -2.5138   -0.2448
            8   C1b C     2.5138    0.2483
            9   N1a N    -3.2379    0.1448
            10  N1a N     3.2414   -0.1483
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1


entry: C07168
name: --- - Trifluoperazine
formula: C21H24F3N3S
kcf:
ATOM        28
            1   C8y C    20.9817  -18.6266
            2   N1y N    22.1898  -17.9320
            3   C8y C    20.9817  -20.0215
            4   C8x C    19.7678  -17.9320
            5   C8y C    23.4154  -18.6500
            6   C1b C    22.1898  -16.5138
            7   S2x S    22.1898  -20.7101
            8   C8x C    19.7678  -20.7101
            9   C8x C    18.5597  -18.6500
            10  C8y C    23.4154  -19.9981
            11  C8x C    24.6294  -17.9496
            12  C1b C    23.4154  -15.8135
            13  C8x C    18.5597  -19.9981
            14  C8x C    24.6294  -20.6985
            15  C8y C    25.8550  -18.6617
            16  C1b C    23.4154  -14.4070
            17  C8x C    25.8550  -19.9864
            18  N1y N    24.6294  -13.7066
            19  C1x C    24.6411  -12.3059
            20  C1x C    25.8376  -14.4070
            21  C1x C    25.8550  -11.6172
            22  C1x C    27.0691  -13.6949
            23  N1y N    27.0691  -12.3292
            24  C1a C    28.3063  -11.6581
            25  C1d C    27.0375  -17.9815
            26  X   F    28.2100  -17.2900
            27  X   F    27.7200  -19.1800
            28  X   F    26.3200  -16.8000
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25    9  13 1
            26   15  17 1
            27   22  23 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1


entry: C07171
name: --- - Trihexyphenidyl
formula: C20H31NO
kcf:
ATOM        22
            1   C1d C    23.7430  -18.6027
            2   C8y C    22.5434  -19.2956
            3   C1y C    23.7430  -17.1991
            4   C1b C    24.9601  -19.2899
            5   O1a O    23.7373  -20.0061
            6   C8x C    22.5492  -20.7108
            7   C8x C    21.3263  -18.6027
            8   C1x C    24.9660  -16.4886
            9   C1x C    22.5377  -16.5003
            10  C1b C    26.1598  -18.5968
            11  C8x C    21.3322  -21.4154
            12  C8x C    20.1092  -19.3015
            13  C1x C    24.9660  -15.0969
            14  C1x C    22.5377  -15.0969
            15  N1y N    27.3653  -19.2840
            16  C8x C    20.1092  -20.7108
            17  C1x C    23.7489  -14.3923
            18  C1x C    27.3653  -20.6816
            19  C1x C    28.5708  -18.5910
            20  C1x C    28.5765  -21.3747
            21  C1x C    29.7879  -19.2782
            22  C1x C    29.7879  -20.6816
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   12  16 2
            23   14  17 1
            24   21  22 1


entry: C07172
name: --- - Trimeprazine - Methylpromazine - Alimemazine
formula: C18H22N2S
kcf:
ATOM        21
            1   C8y C    23.6882  -20.0679
            2   N1y N    24.8977  -19.3725
            3   C8y C    23.6882  -21.4527
            4   C8x C    22.4844  -19.3725
            5   C8y C    26.1130  -20.0679
            6   C1b C    24.8977  -17.9467
            7   S2x S    24.8977  -22.1656
            8   C8x C    22.4844  -22.1481
            9   C8x C    21.2750  -20.0854
            10  C8y C    26.1130  -21.4703
            11  C8x C    27.3342  -19.3725
            12  C1c C    26.1130  -17.2456
            13  C8x C    21.2750  -21.4527
            14  C8x C    27.3342  -22.1656
            15  C8x C    28.5497  -20.0679
            16  C1b C    26.1130  -15.8434
            17  C1a C    27.3342  -17.9644
            18  C8x C    28.5497  -21.4527
            19  N1c N    27.3342  -15.1539
            20  C1a C    28.5497  -15.8666
            21  C1a C    27.3342  -13.7515
BOND        23
            1    12  16 1
            2    12  17 1
            3    14  18 2
            4    16  19 1
            5    19  20 1
            6    19  21 1
            7     7  10 1
            8     9  13 1
            9    15  18 1
            10    1   2 1
            11    1   3 2
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16    3   8 1
            17    4   9 2
            18    5  10 2
            19    5  11 1
            20    6  12 1
            21    8  13 2
            22   10  14 1
            23   11  15 2


entry: C07174
name: --- - Trimethaphan
formula: C22H25N2OS
kcf:
ATOM        26
            1   C1y C    23.2002  -16.4076
            2   C1y C    23.9602  -15.2325
            3   C1y C    21.8438  -16.0453
            4   N1y N    24.0772  -17.4950
            5   N1y N    25.3808  -15.6009
            6   C1x C    23.0774  -14.1452
            7   S2x S    21.8438  -14.6362 #+
            8   C1x C    20.5285  -16.5422
            9   C5x C    25.3809  -16.9981
            10  C1b C    24.0596  -18.8924
            11  C1b C    26.5268  -14.9051
            12  C1x C    20.4173  -14.2679
            13  C1x C    19.6457  -15.4488
            14  O5x O    26.5560  -17.7582
            15  C8y C    25.2640  -19.6057
            16  C8y C    27.7370  -15.6067
            17  C8x C    25.2464  -20.9970
            18  C8x C    26.4800  -18.9099
            19  C8x C    27.7370  -17.0040
            20  C8x C    28.9472  -14.9110
            21  C8x C    26.4509  -21.7103
            22  C8x C    27.6845  -19.6232
            23  C8x C    28.9472  -17.7056
            24  C8x C    30.1574  -15.6067
            25  C8x C    27.6728  -21.0204
            26  C8x C    30.1574  -17.0040
BOND        30
            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     4  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 2
            25   23  26 2
            26    5   9 1
            27    6   7 1
            28   12  13 1
            29   22  25 1
            30   24  26 1


entry: C07175
name: --- - Methdilazine
formula: C18H20N2S
kcf:
ATOM        21
            1   N1y N    21.5476  -16.4556
            2   C8y C    22.7562  -17.1388
            3   C8y C    20.3506  -17.1737
            4   C1b C    21.5301  -15.0543
            5   C8y C    22.7211  -18.5459
            6   C8x C    23.9941  -16.4673
            7   C8y C    20.3682  -18.5633
            8   C8x C    19.1187  -16.4790
            9   C1y C    22.7328  -14.3362
            10  S2x S    21.5826  -19.2465
            11  C8x C    23.9181  -19.2757
            12  C8x C    25.1210  -17.2088
            13  C8x C    19.1596  -19.2874
            14  C8x C    17.9160  -17.2030
            15  C1x C    23.8713  -15.1536
            16  C1x C    23.1592  -12.9991
            17  C8x C    25.1500  -18.6101
            18  C8x C    17.9334  -18.6101
            19  N1y N    25.0100  -14.3246
            20  C1x C    24.5662  -12.9874
            21  C1a C    26.3470  -14.7450
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     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21    7  10 1
            22   12  17 1
            23   14  18 1
            24   19  20 1


entry: C07177
name: --- - Methicillin
formula: C17H20N2O6S
kcf:
ATOM        26
            1   C1y C    26.9117  -15.5512
            2   C5x C    26.9117  -16.9469
            3   N1y N    28.3074  -16.9469
            4   C1y C    28.3074  -15.5512
            5   C1y C    29.6334  -17.3656
            6   C1z C    30.4709  -16.2490
            7   S2x S    29.6334  -15.1324
            8   C1a C    31.4479  -17.2261
            9   C1a C    31.4479  -15.2720
            10  C6a C    30.1219  -18.7615
            11  O6a O    31.5177  -18.7615
            12  O6a O    29.2845  -19.8781
            13  N1b N    25.7253  -14.8533
            14  C5a C    24.5388  -15.5512
            15  O5x O    25.7253  -17.6448
            16  O5a O    24.5388  -16.9469
            17  C8y C    23.2826  -14.8533
            18  C8y C    23.2826  -13.4468
            19  C8x C    22.0646  -12.7435
            20  C8x C    20.8465  -13.4468
            21  C8x C    20.8465  -14.8533
            22  C8y C    22.0646  -15.5565
            23  O2a O    24.4834  -12.7536
            24  C1a C    24.4834  -11.3471
            25  O2a O    22.0645  -16.9778
            26  C1a C    20.8526  -17.6775
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 1


entry: C07178
name: --- - Trimethobenzamide
formula: C21H28N2O5
kcf:
ATOM        28
            1   C8y C    17.9200  -17.1500
            2   C8x C    17.9200  -15.8200
            3   C8x C    16.7300  -17.8500
            4   C5a C    19.1100  -17.8500
            5   C8y C    16.6600  -15.1200
            6   C8y C    15.4700  -17.2200
            7   N1b N    20.3000  -17.1500
            8   O5a O    19.1100  -19.2500
            9   C8y C    15.4700  -15.8200
            10  O2a O    16.6600  -13.7200
            11  O2a O    14.2800  -17.9200
            12  C1b C    21.5600  -17.8500
            13  O2a O    14.2800  -15.1200
            14  C1a C    15.4700  -13.0200
            15  C8y C    22.7500  -17.1500
            16  C1a C    13.0200  -15.8200
            17  C8x C    23.9400  -17.8500
            18  C8x C    22.7500  -15.7500
            19  C8x C    25.1300  -17.1500
            20  C8x C    23.9400  -15.0500
            21  C8y C    25.1300  -15.7500
            22  O2a O    26.3900  -15.0500
            23  C1b C    27.5800  -15.7500
            24  C1b C    28.8400  -15.0500
            25  N1c N    30.0300  -15.7500
            26  C1a C    30.0300  -17.1500
            27  C1a C    31.2900  -15.0500
            28  C1a C    13.0619  -17.2299
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    6   9 1
            28   20  21 1
            29   11  28 1


entry: C07180
name: --- - Tripelennamine
formula: C16H21N3
kcf:
ATOM        19
            1   C8x C     5.6700  -11.7600
            2   C8x C     5.6700  -13.1600
            3   C8x C     6.8824  -13.8600
            4   C8x C     8.0949  -13.1600
            5   C8y C     8.0949  -11.7600
            6   C8x C     6.8824  -11.0600
            7   N5x N     9.3073  -13.8600
            8   C8y C    10.5197  -13.1600
            9   N1c N    10.5197  -11.7600
            10  C1b C     9.3073  -11.0600
            11  C8x C     9.3073  -15.2600
            12  C8x C    10.5197  -15.9600
            13  C8x C    11.7322  -15.2600
            14  C8x C    11.7322  -13.8600
            15  C1b C    11.7173  -11.0685
            16  C1b C    12.9056  -11.7545
            17  N1c N    14.0964  -11.0669
            18  C1a C    15.2860  -11.7537
            19  C1a C    14.0964   -9.6602
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1


entry: C07182
name: --- - Tromethamine - 2-Amino-2-(hydroxymethyl)-1,3-propanediol - Trometamol
formula: C4H11NO3
kcf:
ATOM        8
            1   C1d C    22.2479  -17.1208
            2   C1b C    21.1023  -16.4602
            3   C1b C    22.2479  -18.4711
            4   C1b C    23.3937  -16.4777
            5   N1a N    22.2890  -15.2910
            6   O1a O    19.9565  -17.1208
            7   O1a O    23.3937  -19.1317
            8   O1a O    24.5570  -17.1383
BOND        7
            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


entry: C07184
name: --- - Valacyclovir - Valacyclovir hydrochloride - BW 256U87
formula: C13H20N6O4. HCl
kcf:
ATOM        24
            1   C8y C    19.2604  -19.2092
            2   C8y C    19.2664  -17.8128
            3   N4y N    20.5926  -19.6416
            4   N5x N    18.0509  -19.9220
            5   N5x N    20.5926  -17.3863
            6   C8y C    18.0509  -17.1117
            7   C8x C    21.4047  -18.5140
            8   C1b C    21.8021  -20.3311
            9   C8y C    16.8298  -19.2151
            10  N4x N    16.8298  -17.8128
            11  O5x O    18.0569  -15.7094
            12  O2a O    23.0175  -19.6359
            13  N1a N    15.6145  -19.9220
            14  C1b C    24.2210  -20.3253
            15  C1b C    25.4364  -19.6242
            16  O7a O    26.6518  -20.3194
            17  C7a C    27.8670  -19.6182
            18  C1c C    29.0823  -20.3136
            19  O7a O    27.8613  -18.2159
            20  C1c C    30.2976  -19.6125
            21  N1a N    29.0823  -21.7158
            22  C1a C    31.5071  -20.3019
            23  C1a C    30.2918  -18.2042
            24  X   Cl   34.9299  -19.2733
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 1
            23    5   7 2
            24    9  10 1


entry: C07187
name: --- - Venlafaxine
formula: C17H27NO2
kcf:
ATOM        20
            1   C1z C    23.6259  -21.1618
            2   C1c C    24.8323  -20.4567
            3   C1x C    23.6259  -22.5665
            4   C1x C    22.4195  -20.4508
            5   O1a O    24.8267  -22.0068
            6   C8y C    24.8264  -19.0579
            7   C1b C    26.0445  -21.1561
            8   C1x C    22.4195  -23.2540
            9   C1x C    21.2074  -21.1618
            10  C8x C    26.0445  -18.3643
            11  C8x C    23.6202  -18.3760
            12  N1c N    27.2568  -20.4508
            13  C1x C    21.2074  -22.5665
            14  C8x C    26.0445  -16.9598
            15  C8x C    23.6085  -16.9774
            16  C1a C    28.4690  -21.1561
            17  C1a C    27.2568  -19.0520
            18  C8y C    24.8264  -16.2605
            19  O2a O    24.8207  -14.8617
            20  C1a C    26.0328  -14.1623
BOND        21
            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     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 1
            17   14  18 2
            18   18  19 1
            19   19  20 1
            20    9  13 1
            21   15  18 1


entry: C07188
name: --- - Verapamil
formula: C27H38N2O4
kcf:
ATOM        33
            1   C1d C    21.2610  -18.3478
            2   C8y C    20.0604  -19.0472
            3   C1b C    22.4731  -19.0413
            4   C1c C    21.3019  -16.9957
            5   C8x C    18.8483  -18.3478
            6   C8x C    20.0604  -20.4457
            7   C1b C    23.6853  -18.3419
            8   C1a C    22.5142  -16.2848
            9   C1a C    20.0955  -16.2964
            10  C8y C    17.6362  -19.0472
            11  C8x C    18.8483  -21.1509
            12  C1b C    24.8917  -19.0296
            13  C8y C    17.6362  -20.4457
            14  O2a O    16.4183  -18.3478
            15  N1c N    26.1038  -18.3361
            16  O2a O    16.4183  -21.1509
            17  C1a C    15.2061  -19.0472
            18  C1b C    27.3159  -19.0239
            19  C1a C    26.1038  -16.8851
            20  C1a C    15.2061  -20.4515
            21  C1b C    28.5280  -18.3302
            22  C8y C    29.7284  -19.0180
            23  C8x C    30.9407  -18.3185
            24  C8x C    29.7345  -20.4107
            25  C8y C    32.1471  -19.0122
            26  C8x C    30.9464  -21.1101
            27  C8y C    32.1529  -20.4049
            28  O2a O    33.3592  -18.3070
            29  O2a O    33.3708  -21.1042
            30  C1a C    34.5772  -19.0005
            31  C1a C    34.5828  -20.3991
            32  C3b C    21.2610  -19.7452
            33  N3a N    21.2610  -21.1427
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   11  13 1
            32   26  27 2
            33    1  32 1
            34   32  33 3


entry: C07189
name: --- - 2-Hydroxyacetophenone - omega-Hydroxyacetophenone
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C     0.1414    0.0828
            2   C5a C     0.1483    0.9103
            3   C8x C    -0.5759   -0.3310
            4   C8x C     0.8586   -0.3345
            5   C1b C    -0.5655    1.3276
            6   O5a O     0.8690    1.3241
            7   C8x C    -0.5793   -1.1552
            8   C8x C     0.8517   -1.1655
            9   O1a O    -1.2862    0.9138
            10  C8x C     0.1379   -1.5724
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  10 2


entry: C07192
name: --- - Methotrimeprazine - Levomepromazine
formula: C19H24N2OS
kcf:
ATOM        23
            1   C8x C    20.8314  -21.1134
            2   C8x C    20.8314  -22.5114
            3   C8x C    22.0896  -23.2103
            4   C8x C    22.0896  -20.4145
            5   C8y C    23.2778  -21.1134
            6   C8y C    23.2778  -22.5114
            7   S2x S    24.4660  -23.2103
            8   N1y N    24.4660  -20.4145
            9   C8y C    25.7242  -21.1134
            10  C8y C    25.7242  -22.5114
            11  C8x C    26.8426  -23.2103
            12  C8x C    28.1008  -22.5114
            13  C8y C    28.1008  -21.1134
            14  C8x C    26.9125  -20.4145
            15  C1b C    24.4660  -19.0164
            16  C1c C    25.7242  -18.3175
            17  C1b C    25.7242  -16.9195
            18  C1a C    26.9125  -19.0164
            19  N1c N    26.9125  -16.2205
            20  C1a C    26.9125  -14.8226
            21  C1a C    28.1707  -16.9195
            22  O2a O    29.3207  -20.4157
            23  C1a C    30.5184  -21.1137
BOND        25
            1    14   9 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5     8  15 1
            6     7  10 1
            7    15  16 1
            8     9   8 1
            9    16  17 1
            10    8   5 1
            11   16  18 1 #Up
            12    3   6 1
            13   17  19 1
            14    5   4 1
            15   19  20 1
            16    4   1 2
            17   19  21 1
            18    1   2 1
            19    9  10 2
            20   10  11 1
            21   11  12 2
            22   12  13 1
            23   13  14 2
            24   13  22 1
            25   22  23 1


entry: C07194
name: --- - Methyldopa anhydrous - Methyldopa
formula: C10H13NO4
kcf:
ATOM        15
            1   C1d C    23.9303  -19.0522
            2   C6a C    22.7450  -18.3651
            3   C1b C    25.1156  -18.3708
            4   C1a C    24.4399  -20.4436
            5   N1a N    23.0434  -20.5097
            6   O6a O    21.5541  -19.0522
            7   O6a O    22.7450  -16.9965
            8   C8y C    26.3009  -19.0522
            9   C8x C    27.4918  -18.3708
            10  C8x C    26.3009  -20.4263
            11  C8y C    28.6714  -19.0522
            12  C8x C    27.4918  -21.1078
            13  C8y C    28.6714  -20.4263
            14  O1a O    29.8624  -18.3708
            15  O1a O    29.8624  -21.1078
BOND        15
            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 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   12  13 2


entry: C07195
name: --- - Vidarabine - 9-beta-D-Arabino furanosyl adenine monohydrate
formula: C10H13N5O4. H2O
kcf:
ATOM        20
            1   N4y N    24.1094  -17.9097
            2   C8y C    25.2448  -18.7424
            3   C1y C    22.7875  -18.3466
            4   C8x C    24.5461  -16.5881
            5   C8y C    26.3744  -17.9214
            6   N5x N    25.3787  -20.1283
            7   O2x O    21.6521  -17.5197
            8   C1y C    22.3450  -19.6799
            9   N5x N    25.9493  -16.5881
            10  C8y C    27.6496  -18.4979
            11  C8x C    26.6540  -20.6990
            12  C1y C    20.5107  -18.3466
            13  C1y C    20.9473  -19.6799
            14  O1a O    23.1719  -20.8096
            15  N5x N    27.7894  -19.8897
            16  N1a N    28.7910  -17.6769
            17  C1b C    19.1773  -17.9097
            18  O1a O    20.1263  -20.8096
            19  O1a O    18.1408  -18.8532
            20  O0  O    31.9300  -19.4552
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: C07196
name: --- - Methylphenidate
formula: C14H19NO2
kcf:
ATOM        17
            1   C1c C    26.3252  -18.3927
            2   C8y C    26.3135  -19.7907
            3   C1y C    25.1253  -17.6764
            4   C7a C    27.5485  -17.6997
            5   C8x C    25.0961  -20.4780
            6   C8x C    27.5192  -20.5013
            7   C1x C    23.9080  -18.3637
            8   N1x N    25.1427  -16.2784
            9   O7a O    27.5659  -16.3017
            10  O7a O    28.7542  -18.4160
            11  C8x C    25.1545  -21.8817
            12  C8x C    27.5018  -21.8993
            13  C1x C    22.7022  -17.6531
            14  C1x C    23.9370  -15.5619
            15  C1a C    28.7832  -15.6144
            16  C8x C    26.2785  -22.5923
            17  C1x C    22.7139  -16.2492
BOND        18
            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     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 2
            16   13  17 1
            17   12  16 1
            18   14  17 1


entry: C07198
name: --- - Methyltestosterone
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    26.8854  -20.0485
            2   C1y C    25.7196  -19.3667
            3   C1y C    28.0509  -19.3783
            4   C1x C    26.8854  -21.4007
            5   C1z C    24.5424  -20.0368
            6   C1x C    25.6613  -18.0145
            7   C1z C    28.0685  -18.0378
            8   C1x C    30.3823  -19.4074
            9   C1x C    25.7079  -22.0710
            10  C2y C    24.5364  -21.3890
            11  C1x C    23.3766  -19.3607
            12  C1a C    24.5364  -18.7313
            13  C1x C    26.9087  -17.3500
            14  C1z C    29.2458  -17.3791
            15  C1a C    28.1035  -16.8196
            16  C1x C    30.3998  -18.0669
            17  C2x C    23.3766  -22.0651
            18  C1x C    22.1992  -20.0368
            19  C1a C    30.3532  -16.6156
            20  O1a O    29.2574  -15.7412
            21  C5x C    22.1992  -21.3890
            22  O5x O    21.0277  -22.0651
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1


entry: C07199
name: --- - Methysergide
formula: C21H27N3O2
kcf:
ATOM        26
            1   C8y C    20.5900  -18.4751
            2   C8y C    20.5607  -17.1215
            3   C8y C    21.7278  -19.1637
            4   C8y C    19.3528  -19.1637
            5   C2y C    21.7510  -16.4446
            6   C8x C    19.3762  -16.4387
            7   C1x C    22.9240  -18.4985
            8   C8x C    21.7278  -20.5349
            9   N4y N    19.3528  -20.5349
            10  C8x C    18.1917  -18.4868
            11  C1y C    22.9240  -17.1332
            12  C2x C    21.7628  -15.0792
            13  C8x C    18.1917  -17.1215
            14  C1a C    18.3668  -21.5212
            15  N1y N    24.1843  -16.4620
            16  C1y C    22.9414  -14.4081
            17  C1x C    24.1260  -15.0965
            18  C1a C    25.2872  -17.1449
            19  C5a C    22.9355  -13.0309
            20  N1b N    24.1202  -12.3482
            21  O5a O    21.7510  -12.3482
            22  C1c C    25.2989  -13.0251
            23  C1b C    26.4834  -12.3425
            24  C1b C    25.2932  -14.3906
            25  C1a C    27.6680  -13.0194
            26  O1a O    26.4777  -15.0792
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1


entry: C07201
name: --- - Vinblastine
formula: C46H58N4O9
kcf:
ATOM        59
            1   C1z C    19.8800  -17.4300
            2   C8y C    18.7600  -16.6600
            3   C1x C    21.1400  -16.6600
            4   C7a C    19.5300  -18.6900
            5   C8y C    18.7600  -15.2600
            6   N4x N    17.6400  -17.2900
            7   C1y C    21.1400  -15.4000
            8   O7a O    18.0600  -19.1800
            9   O7a O    20.3700  -19.7400
            10  C8y C    16.4500  -15.2600
            11  C1x C    17.9900  -14.1400
            12  C8y C    16.4500  -16.6600
            13  C1x C    20.0200  -14.7700
            14  C1a C    17.2200  -20.5800
            15  C8x C    15.2600  -14.6300
            16  C1x C    18.7600  -13.1600
            17  C8x C    15.2600  -17.2900
            18  N1y N    20.0200  -13.5100
            19  C8x C    14.2100  -15.2600
            20  C8x C    14.2100  -16.6600
            21  C1x C    21.1400  -12.7400
            22  C1z C    22.2600  -13.3700
            23  C1x C    22.2600  -14.5600
            24  O1a O    23.5200  -12.6700
            25  C1b C    23.4724  -14.0700
            26  C1a C    23.4725  -15.4698
            27  C1z C    27.4400  -19.6000
            28  C1y C    28.5600  -18.9000
            29  C1y C    27.4400  -20.8600
            30  C1x C    26.6000  -18.4800
            31  C1z C    29.6800  -19.6000
            32  N1y N    28.5600  -17.5700
            33  C1z C    28.5600  -21.5600
            34  N1y N    26.3200  -21.5600
            35  C8y C    25.2000  -20.8600
            36  C1x C    27.2300  -17.5700
            37  C1y C    29.6800  -20.8600
            38  C2x C    30.8700  -18.9000
            39  C1b C    30.8000  -20.2300
            40  C1x C    29.6800  -16.9400
            41  C7a C    29.4700  -22.6800
            42  O1a O    28.0700  -23.4500
            43  C1a C    26.3200  -22.8900
            44  O7a O    33.0400  -22.1900
            45  C2x C    30.8700  -17.5700
            46  C1a C    31.9200  -19.6000
            47  O7a O    29.4700  -24.0100
            48  O7a O    30.8000  -22.1900
            49  C1a C    30.6600  -24.7100
            50  C1a C    35.4900  -22.1900
            51  C7a C    34.2300  -21.4900
            52  O7a O    34.2300  -20.0900
            53  C8y C    25.2000  -19.6000
            54  C8x C    24.0800  -18.9700
            55  C8x C    24.0800  -21.5600
            56  C8y C    22.9600  -19.6000
            57  C8y C    22.9600  -20.9300
            58  O2a O    21.8400  -21.5600
            59  C1a C    20.7200  -20.9300
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            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    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    7  23 1
            14    8  14 1
            15   10  15 1
            16   11  16 1
            17   12  17 1
            18   18  13 1 #Down
            19   15  19 2
            20   17  20 2
            21   18  21 1
            22   10  12 2
            23   16  18 1
            24   22  21 1
            25   19  20 1
            26   22  23 1
            27   22  24 1 #Up
            28   22  25 1 #Down
            29   25  26 1
            30   27  28 1
            31   27  29 1
            32   27  30 1 #Up
            33   28  31 1
            34   28  32 1
            35   29  33 1
            36   29  34 1
            37   30  36 1
            38   31  37 1
            39   31  38 1
            40   31  39 1 #Down
            41   32  40 1
            42   33  41 1 #Down
            43   33  42 1 #Up
            44   34  43 1
            45   37  44 1 #Up
            46   38  45 2
            47   39  46 1
            48   41  47 1
            49   32  36 1
            50   33  37 1
            51   34  35 1
            52   40  45 1
            53   41  48 2
            54   47  49 1
            55   50  51 1
            56   44  51 1
            57   51  52 2
            58   53  54 1
            59   35  55 1
            60   54  56 2
            61   55  57 2
            62   57  58 1
            63   58  59 1
            64   56  57 1
            65   53  27 1
            66   53  35 2
            67    1  56 1 #Down


entry: C07202
name: --- - Metoprolol
formula: C15H25NO3
kcf:
ATOM        19
            1   C8y C    22.3431  -16.8576
            2   C8x C    21.1321  -17.5563
            3   C8x C    22.3431  -15.4602
            4   O2a O    23.5484  -17.5563
            5   C8x C    19.9151  -16.8576
            6   C8x C    21.1321  -14.7555
            7   C1b C    24.7596  -16.8576
            8   C8y C    19.9151  -15.4602
            9   C1c C    25.9766  -17.5504
            10  C1b C    18.7041  -14.7555
            11  C1b C    27.1876  -16.8576
            12  O1a O    25.9766  -18.9538
            13  C1b C    17.4872  -15.4602
            14  N1b N    28.4045  -17.5504
            15  O2a O    16.2760  -14.7555
            16  C1c C    29.6156  -16.8517
            17  C1a C    15.0649  -15.4543
            18  C1a C    30.8325  -17.5504
            19  C1a C    29.6156  -15.4543
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19    6   8 1


entry: C07204
name: --- - Vincristine - 22-Oxovincaleukoblastine
formula: C46H56N4O10
kcf:
ATOM        60
            1   C1z C    24.0069  -26.1591
            2   C1y C    25.1375  -25.4924
            3   C1y C    24.0127  -27.4639
            4   C8y C    21.7571  -26.1591
            5   C1x C    23.1720  -25.0807
            6   C1z C    26.2800  -26.1534
            7   N1y N    25.1259  -24.1703
            8   C1z C    25.1491  -28.1133
            9   N1y N    22.8762  -28.1133
            10  C8y C    21.7571  -27.4639
            11  C8x C    20.6205  -25.5097
            12  C1x C    23.8330  -24.1650
            13  C1y C    26.2216  -27.4697
            14  C2x C    27.4107  -25.4808
            15  C1b C    27.3759  -26.7855
            16  C1x C    26.2741  -23.5093
            17  C7a C    26.0422  -29.2921
            18  O1a O    24.6563  -30.0153
            19  C4a C    22.2326  -29.2091
            20  C8x C    20.6205  -28.1192
            21  C8y C    19.5130  -26.1534
            22  O7a O    28.7232  -28.3176
            23  C2x C    27.4164  -24.1587
            24  C1a C    28.4891  -26.1477
            25  O7a O    26.0314  -30.5620
            26  C8y C    19.5130  -27.4639
            27  C1z C    17.0181  -23.7739
            28  C7a C    30.0047  -28.3760
            29  C1a C    24.8651  -31.2867
            30  O2a O    18.3997  -28.1017
            31  C8y C    15.8933  -23.0143
            32  C1x C    18.2821  -23.0376
            33  C7a C    16.6586  -25.0729
            34  C1a C    30.6368  -27.2453
            35  O7a O    30.6600  -29.4718
            36  C1a C    17.2865  -27.4522
            37  C8y C    15.8933  -21.6691
            38  N4x N    14.7683  -23.6870
            39  C1y C    18.2821  -21.7503
            40  O7a O    15.2207  -25.5310
            41  O7a O    17.4877  -26.1051
            42  C8y C    13.5796  -21.6691
            43  C1x C    15.1684  -20.5673
            44  C8y C    13.5796  -23.0143
            45  C1x C    17.1457  -21.1357
            46  C1x C    19.4360  -20.9327
            47  C1a C    14.3508  -26.9516
            48  C8x C    12.4373  -21.0024
            49  C1x C    15.9395  -19.5816
            50  C8x C    12.4373  -23.6870
            51  N1y N    17.1457  -19.8947
            52  C1z C    19.4071  -19.7905
            53  C8x C    11.3588  -21.6691
            54  C8x C    11.3588  -23.0143
            55  C1x C    18.2764  -19.1410
            56  C1b C    20.9148  -20.3181
            57  O1a O    20.2479  -18.4973
            58  C1a C    21.9758  -19.6803
            59  O7a O    27.3476  -28.7598
            60  O4a O    20.8600  -29.1985
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   20  26 2
            26   27  21 1 #Down
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 2
            35   30  36 1
            36   31  37 2
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   37  42 1
            42   37  43 1
            43   38  44 1
            44   39  45 1 #Down
            45   39  46 1
            46   40  47 1
            47   42  48 1
            48   43  49 1
            49   44  50 1
            50   51  45 1 #Down
            51   46  52 1
            52   48  53 2
            53   50  54 2
            54   51  55 1
            55   52  56 1 #Down
            56   52  57 1 #Up
            57   56  58 1
            58    7  12 1
            59    8  13 1
            60    9  10 1
            61   16  23 1
            62   21  26 1
            63   42  44 2
            64   49  51 1
            65   52  55 1
            66   53  54 1
            67   17  59 2
            68   19  60 2


entry: C07205
name: --- - Metyrapone
formula: C14H14N2O
kcf:
ATOM        17
            1   C8x C    20.8752  -15.2774
            2   N5x N    20.8752  -16.6791
            3   C8x C    22.0891  -17.3799
            4   C8y C    23.3030  -16.6791
            5   C8x C    23.3030  -15.2774
            6   C8x C    22.0891  -14.5765
            7   C5a C    24.5356  -17.3910
            8   C1d C    25.7423  -16.6944
            9   C8y C    26.9261  -17.3780
            10  O5a O    24.5353  -18.7816
            11  C8x C    26.9260  -18.7815
            12  C8x C    28.1398  -19.4824
            13  C8x C    29.3538  -18.7817
            14  N5x N    29.3539  -17.3782
            15  C8x C    28.1400  -16.6773
            16  C1a C    26.7330  -15.7038
            17  C1a C    24.7518  -15.7038
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17    8  16 1
            18    8  17 1


entry: C07206
name: --- - Zafirlukast
formula: C31H33N3O6S
kcf:
ATOM        41
            1   C8y C    26.8135  -18.7539
            2   C8y C    25.4863  -18.3350
            3   C8y C    26.8200  -20.1521
            4   C8x C    28.0184  -18.0581
            5   C1b C    24.2816  -17.6329
            6   C8x C    24.6745  -19.4626
            7   N4y N    25.4992  -20.5900
            8   C8x C    28.0248  -20.8413
            9   C8y C    29.2295  -18.7539
            10  C8y C    23.0702  -18.3287
            11  C1a C    25.0803  -21.9303
            12  C8x C    29.2295  -20.1455
            13  N1b N    30.4345  -18.0452
            14  C8y C    21.8526  -17.6200
            15  C8x C    23.0702  -19.7268
            16  C7a C    31.6522  -18.7474
            17  C8x C    20.6413  -18.3221
            18  O2a O    21.8589  -16.2218
            19  C8x C    21.8526  -20.4226
            20  O7a O    32.8635  -18.0387
            21  O7a O    31.6522  -20.1521
            22  C8y C    20.6413  -19.7268
            23  C1a C    20.6413  -15.5195
            24  C1y C    34.0811  -18.7474
            25  C5a C    19.4236  -20.4226
            26  C1x C    34.2356  -20.1455
            27  C1x C    35.3696  -18.1805
            28  N1b N    18.2123  -19.7268
            29  O5a O    19.4236  -21.8271
            30  C1x C    35.6080  -20.4355
            31  C1x C    36.3038  -19.2179
            32  S4a S    17.0010  -20.4226
            33  C8y C    15.7962  -19.7268
            34  O3c O    16.0023  -21.4213
            35  O3c O    17.9931  -21.4213
            36  C8y C    15.7962  -18.3221
            37  C8x C    14.5849  -20.4226
            38  C8x C    14.5849  -17.6200
            39  C1a C    17.0075  -17.6200
            40  C8x C    13.3673  -19.7268
            41  C8x C    13.3673  -18.3221
BOND        45
            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    7  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   32  33 1
            33   32  34 2
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   36  38 2
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41    6   7 1
            42    9  12 1
            43   19  22 2
            44   30  31 1
            45   40  41 2


entry: C07207
name: --- - Zalcitabine - 2',3'-Dideoxycytidine
formula: C9H13N3O3
kcf:
ATOM        15
            1   C1x C    22.7110  -20.2586
            2   C1x C    24.1141  -20.2586
            3   C1y C    24.5476  -18.9242
            4   O2x O    23.4126  -18.0996
            5   C1y C    22.2775  -18.9242
            6   C1b C    20.9551  -18.4945
            7   N4y N    25.8701  -18.4945
            8   C8y C    26.9166  -19.4367
            9   N5x N    28.2510  -19.0032
            10  C8y C    28.5426  -17.6307
            11  C8x C    27.4961  -16.6885
            12  C8x C    26.1618  -17.1222
            13  O1a O    19.9085  -19.4367
            14  N1a N    29.8592  -17.2033
            15  O5x O    26.6292  -20.7894
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   10  14 1
            16    8  15 2


entry: C07208
name: --- - m-Xylene - 1,3-Dimethylbenzene - 1,3-Xylene
formula: C8H10
kcf:
ATOM        8
            1   C8x C     0.5379    0.3103
            2   C8y C     0.5379   -0.5172
            3   C8y C    -0.1793    0.7241
            4   C8x C    -0.1793   -0.9345
            5   C1a C     1.2517   -0.9276
            6   C8x C    -0.9000    0.3103
            7   C1a C    -0.1759    1.5517
            8   C8x C    -0.9000   -0.5172
BOND        8
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   8 2


entry: C07209
name: --- - 3-Methylbenzaldehyde - m-Tolualdehyde
formula: C8H8O
kcf:
ATOM        9
            1   C8y C    -0.2379    0.5034
            2   C8x C     0.4759    0.0931
            3   C8x C    -0.9552    0.0931
            4   C4a C    -0.2379    1.3276
            5   C8y C     0.4759   -0.7345
            6   C8x C    -0.9552   -0.7345
            7   O4a O     0.4793    1.7414
            8   C8x C    -0.2379   -1.1448
            9   C1a C     1.1897   -1.1448
BOND        9
            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   8 1


entry: C07210
name: --- - Zidovudine - 3'-Azido-3'-deoxythymidine - AZT
formula: C10H13N5O4
kcf:
ATOM        19
            1   C1y C    24.5736  -18.1327
            2   N4y N    25.8805  -17.7126
            3   C1x C    24.1068  -19.4862
            4   O2x O    23.4067  -17.2925
            5   C8y C    26.9073  -18.6461
            6   C8x C    26.1606  -16.3590
            7   C1y C    22.7065  -19.4862
            8   C1y C    22.2864  -18.1327
            9   N4x N    28.2609  -18.2260
            10  O5x O    26.6272  -19.9997
            11  C8y C    27.5141  -15.8923
            12  N2b N    21.9131  -20.6064
            13  C1b C    20.9329  -17.7126
            14  C8y C    28.5410  -16.8257
            15  C1a C    27.7942  -14.5387
            16  O1a O    19.9060  -18.6461
            17  O5x O    29.8945  -16.4057
            18  N0  N    21.1196  -21.7266 #+
            19  N2b N    20.3261  -22.8468 #-
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1
            19   12  18 2
            20   18  19 2


entry: C07211
name: --- - m-Methylbenzoate - m-Toluic Acid - beta-Bethylbenzoic acid - m-Toluylic acid
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.1414    0.3310
            2   C8x C     0.5690   -0.0828
            3   C8x C    -0.8586   -0.0828
            4   C6a C    -0.1414    1.1552
            5   C8y C     0.5690   -0.9069
            6   C8x C    -0.8586   -0.9069
            7   O6a O    -0.8552    1.5690
            8   O6a O     0.5724    1.5655
            9   C8x C    -0.1414   -1.3207
            10  C1a C     1.2828   -1.3207
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1


entry: C07212
name: --- - o-Xylene - o-Dimethylbenzene - o-Methyltoluene
formula: C8H10
kcf:
ATOM        8
            1   C8y C     0.5345    0.1034
            2   C8y C    -0.1759    0.5172
            3   C8x C     0.5345   -0.7207
            4   C1a C     1.2483    0.5138
            5   C8x C    -0.8931    0.1034
            6   C1a C    -0.1759    1.3414
            7   C8x C    -0.1759   -1.1345
            8   C8x C    -0.8931   -0.7207
BOND        8
            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     5   8 2
            8     7   8 1


entry: C07213
name: --- - 2-Methylbenzyl alcohol
formula: C8H10O
kcf:
ATOM        9
            1   C8y C    -0.2379    0.3207
            2   C8y C     0.4759   -0.0931
            3   C8x C    -0.9552   -0.0931
            4   C1b C    -0.2345    1.1448
            5   C8x C     0.4759   -0.9172
            6   C1a C     1.1897    0.3207
            7   C8x C    -0.9552   -0.9172
            8   O1a O     0.4793    1.5586
            9   C8x C    -0.2379   -1.3276
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7   9 1


entry: C07214
name: --- - 2-Methylbenzaldehyde - o-Toluic aldehyde - 2-Formyltoluene - o-Tolualdehyde
formula: C8H8O
kcf:
ATOM        9
            1   C8y C    -0.2379    0.3207
            2   C8y C     0.4759   -0.0931
            3   C8x C    -0.9552   -0.0931
            4   C4a C    -0.2345    1.1448
            5   C8x C     0.4759   -0.9172
            6   C1a C     1.1897    0.3207
            7   C8x C    -0.9552   -0.9172
            8   O4a O     0.4793    1.5586
            9   C8x C    -0.2379   -1.3276
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7   9 1


entry: C07215
name: --- - o-Toluate - o-Methylbenzoate - o-Toluic Acid - 2-Methylbenzoic acid
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    -0.1414    0.1655
            2   C8y C     0.5690   -0.2483
            3   C8x C    -0.8586   -0.2483
            4   C6a C    -0.1414    0.9897
            5   C8x C     0.5690   -1.0724
            6   C1a C     1.2862    0.1655
            7   C8x C    -0.8586   -1.0724
            8   O6a O    -0.8552    1.4034
            9   O6a O     0.5724    1.4000
            10  C8x C    -0.1414   -1.4862
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 1
            8     4   9 2
            9     5  10 2
            10    7  10 1


entry: C07216
name: --- - 3-Methylbenzyl alcohol
formula: C8H10O
kcf:
ATOM        9
            1   C8y C    -0.2379    0.5034
            2   C8x C     0.4759    0.0931
            3   C8x C    -0.9552    0.0931
            4   C1b C    -0.2379    1.3276
            5   C8y C     0.4759   -0.7345
            6   C8x C    -0.9552   -0.7345
            7   O1a O     0.4759    1.7414
            8   C8x C    -0.2379   -1.1448
            9   C1a C     1.1897   -1.1448
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6   8 1


entry: C07218
name: --- - Zolmitriptan - 311C90
formula: C16H21N3O2
kcf:
ATOM        21
            1   C8y C    25.2188  -18.0019
            2   C8y C    25.2188  -19.4149
            3   C8y C    26.5735  -17.5814
            4   C8x C    24.0274  -17.3069
            5   N4x N    26.5735  -19.8470
            6   C8x C    24.0274  -20.1039
            7   C8x C    27.3560  -18.7084
            8   C1b C    27.0465  -16.2851
            9   C8y C    22.8129  -18.0019
            10  C8x C    22.8129  -19.4559
            11  C1b C    28.4071  -16.0164
            12  C1b C    21.5867  -17.2485
            13  N1c N    28.8684  -14.6793
            14  C1y C    20.3663  -17.9552
            15  C1a C    27.9807  -13.6573
            16  C1a C    30.2699  -14.4048
            17  N1x N    20.3429  -19.3099
            18  C1x C    19.0232  -17.4705
            19  C7x C    18.9939  -19.7302
            20  O7x O    18.2116  -18.5975
            21  O7x O    18.4918  -21.0734
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   14  12 1 #Up
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21    5   7 1
            22    9  10 1
            23   19  20 1


entry: C07219
name: --- - Zolpidem
formula: C19H21N3O
kcf:
ATOM        23
            1   C8y C    23.5202  -16.5667
            2   C8y C    24.3541  -15.4413
            3   N4y N    22.1907  -16.1294
            4   C1b C    23.5145  -17.9603
            5   C8y C    25.7536  -15.4470
            6   N5x N    23.5262  -14.2983
            7   C8y C    22.1965  -14.7239
            8   C8x C    20.9836  -16.8291
            9   C5a C    24.7273  -18.6543
            10  C8x C    26.4475  -16.6541
            11  C8x C    26.4592  -14.2342
            12  C8x C    20.9836  -14.0241
            13  C8y C    19.7649  -16.1234
            14  N1c N    24.7273  -20.0538
            15  O5a O    25.9402  -17.9486
            16  C8x C    27.8470  -16.6600
            17  C8x C    27.8587  -14.2399
            18  C8x C    19.7649  -14.7239
            19  C1a C    18.5520  -16.8291
            20  C1a C    25.9402  -20.7419
            21  C1a C    23.5145  -20.7477
            22  C8y C    28.5527  -15.4587
            23  C1a C    29.9522  -15.4646
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 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 2
            22   22  23 1
            23    6   7 2
            24   13  18 1
            25   17  22 1


entry: C07220
name: --- - Mexiletine
formula: C11H17NO
kcf:
ATOM        13
            1   C8y C    23.8484  -16.9923
            2   C8y C    22.6382  -17.6964
            3   C8y C    23.8484  -15.5960
            4   O2a O    25.0585  -17.6905
            5   C8x C    21.4224  -16.9923
            6   C1a C    22.6382  -19.0984
            7   C8x C    22.6382  -14.8921
            8   C1a C    25.0585  -14.8921
            9   C1b C    26.2687  -16.9923
            10  C8x C    21.4224  -15.5960
            11  C1c C    27.4846  -17.6905
            12  C1a C    27.4846  -19.0927
            13  N1a N    28.6947  -16.9923
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13    7  10 1


entry: C07221
name: --- - Mezlin - Mezlocillin
formula: C21H25N5O8S2
kcf:
ATOM        36
            1   C1y C    30.8020  -16.2761
            2   C5x C    30.8020  -17.6725
            3   N1y N    32.1984  -17.6725
            4   C1y C    32.1984  -16.2761
            5   C1y C    33.5251  -18.0914
            6   C1z C    34.3628  -16.9744
            7   S2x S    33.5251  -15.8573
            8   C1a C    35.3403  -17.9518
            9   C1a C    35.3403  -15.9968
            10  C6a C    34.0138  -19.4878
            11  O6a O    35.4101  -19.4878
            12  O6a O    33.1760  -20.6049
            13  N1b N    29.6151  -15.5780
            14  C5a C    28.4282  -16.2761
            15  O5x O    29.6151  -18.3707
            16  O5a O    28.4282  -17.6725
            17  C1c C    27.1715  -15.5780
            18  C8y C    27.1715  -14.1815
            19  C8x C    28.4282  -13.4834
            20  C8x C    28.4282  -12.0870
            21  C8x C    27.1715  -11.3887
            22  C8x C    25.9845  -12.0870
            23  C8x C    25.9845  -13.4834
            24  N1b N    25.9845  -16.2761
            25  C5a C    24.7976  -15.5780
            26  N1y N    23.5409  -16.2761
            27  O5a O    24.7976  -14.1815
            28  C5x C    22.4022  -15.4578
            29  N1y N    21.2657  -16.2908
            30  C1x C    21.7067  -17.6291
            31  C1x C    23.1157  -17.6232
            32  O5x O    22.3957  -14.0653
            33  S4a S    20.0533  -15.5908
            34  C1a C    18.8408  -14.8908
            35  O3c O    20.7362  -14.4071
            36  O3c O    19.3371  -16.8322
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2


entry: C07222
name: --- - Mibefradil
formula: C29H38FN3O3
kcf:
ATOM        36
            1   C1z C    21.7988  -16.1940
            2   C1y C    20.6284  -16.8112
            3   C1x C    21.7814  -14.8547
            4   C1b C    23.0392  -17.0267
            5   O7a O    24.1049  -13.9637
            6   C8y C    19.4812  -16.1124
            7   C1c C    20.5760  -18.1565
            8   C1x C    20.7159  -14.1385
            9   C1b C    24.2272  -16.3921
            10  C7a C    25.3044  -14.6508
            11  C8y C    19.4638  -14.7790
            12  C8x C    18.3108  -16.7472
            13  C1a C    19.3823  -18.7970
            14  C1a C    21.7115  -18.8785
            15  N1c N    25.3627  -17.1083
            16  C1b C    26.4865  -13.9637
            17  O7a O    25.3044  -16.0251
            18  C8x C    18.3866  -14.0569
            19  C8x C    17.1637  -16.0484
            20  C1b C    26.5565  -16.4677
            21  C1a C    25.3277  -18.4535
            22  O2a O    27.6745  -14.6508
            23  C8y C    17.1345  -14.7034
            24  C1b C    27.6862  -17.1956
            25  C1a C    28.8683  -13.9637
            26  X   F    16.0515  -13.9929
            27  C1b C    28.8798  -16.5550
            28  C8y C    30.0154  -17.2712
            29  N4x N    30.0501  -18.6222
            30  N5x N    31.2848  -16.7763
            31  C8y C    31.4245  -18.9368
            32  C8y C    32.1466  -17.7895
            33  C8x C    32.0536  -20.1130
            34  C8x C    33.4802  -17.7720
            35  C8x C    33.3929  -20.0953
            36  C8x C    34.1091  -19.0415
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            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 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 2
            23   20  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36    8  11 1
            37   19  23 1
            38   31  32 2
            39   35  36 1


entry: C07224
name: --- - Milrinone
formula: C12H9N3O
kcf:
ATOM        16
            1   C8y C    25.7072  -17.3482
            2   C8y C    26.9190  -16.6491
            3   C8x C    24.5013  -16.6491
            4   C8y C    25.7072  -18.7463
            5   C8x C    28.1309  -17.3482
            6   C8x C    26.9190  -15.2508
            7   C8y C    23.2836  -17.3482
            8   N4x N    24.5013  -19.4514
            9   C1a C    26.9132  -19.4455
            10  C8x C    29.3485  -16.6608
            11  C8x C    28.1366  -14.5517
            12  C8y C    23.2836  -18.7463
            13  C3b C    22.0719  -16.6491
            14  N5x N    29.3485  -15.2508
            15  O5x O    22.0719  -19.4514
            16  N3a N    20.8600  -15.9500
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 2
            15   13  16 3
            16    8  12 1
            17   11  14 1


entry: C07225
name: --- - Minocycline
formula: C23H27N3O7
kcf:
ATOM        33
            1   C1y C    26.3415  -16.6525
            2   C1z C    26.3532  -18.0327
            3   C1y C    27.5286  -15.9507
            4   C1x C    25.1309  -15.9800
            5   C2y C    25.1718  -18.7462
            6   C5x C    27.5578  -18.7110
            7   O1a O    26.3532  -19.4305
            8   C2y C    28.7975  -16.6291
            9   N1c N    27.5110  -14.5531
            10  C1y C    23.9437  -16.6876
            11  C2y C    23.9671  -18.0678
            12  O1a O    25.1952  -20.1440
            13  C2y C    28.7450  -18.0093
            14  O5x O    27.5695  -20.1146
            15  O1a O    29.9322  -15.9215
            16  C1a C    28.7158  -13.8396
            17  C1a C    26.2947  -13.8689
            18  C1x C    22.7331  -16.0092
            19  C5x C    22.7740  -18.7872
            20  C5a C    29.9615  -18.6993
            21  C8y C    21.5402  -16.7227
            22  C8y C    21.5634  -18.1146
            23  O5x O    22.7274  -20.1848
            24  N1a N    31.1661  -17.9859
            25  O5a O    29.9790  -20.0972
            26  C8y C    20.3120  -16.0443
            27  C8y C    20.3705  -18.8398
            28  C8x C    19.1190  -16.7695
            29  N1c N    20.2886  -14.6467
            30  C8x C    19.1424  -18.1672
            31  O1a O    20.3997  -20.2434
            32  C1a C    21.4875  -13.9272
            33  C1a C    19.0663  -13.9683
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: C07228
name: --- - Raloxifene - LY 139481
formula: C28H27NO4S
kcf:
ATOM        34
            1   C8y C    27.3705  -18.3416
            2   C8y C    28.1914  -17.2121
            3   C8y C    26.0371  -17.9108
            4   C5a C    27.3646  -19.7390
            5   C8y C    29.5888  -17.2121
            6   S2x S    27.3705  -16.0768
            7   C8y C    26.0371  -16.5077
            8   C8x C    24.8319  -18.6154
            9   C8y C    26.1420  -20.4318
            10  O5a O    28.5641  -20.4494
            11  C8x C    30.2875  -18.4873
            12  C8x C    30.2875  -15.9952
            13  C8x C    24.8319  -15.8147
            14  C8x C    23.6152  -17.9108
            15  C8x C    24.9427  -19.7157
            16  C8x C    26.1420  -21.8291
            17  C8x C    31.6906  -18.4581
            18  C8x C    31.6848  -15.9952
            19  C8y C    23.6152  -16.5077
            20  C8x C    23.7493  -20.4145
            21  C8x C    24.9251  -22.5162
            22  C8y C    32.3835  -17.2063
            23  O1a O    22.3983  -15.8147
            24  C8y C    23.7141  -21.8118
            25  O1a O    33.7866  -17.2063
            26  O2a O    22.4914  -22.4872
            27  C1b C    21.2920  -21.7885
            28  C1b C    20.0751  -22.4696
            29  N1y N    18.9225  -21.7651
            30  C1x C    18.8875  -20.3678
            31  C1x C    17.6647  -22.4463
            32  C1x C    17.6880  -19.6574
            33  C1x C    16.4595  -21.7477
            34  C1x C    16.4711  -20.3503
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   12  18 2
            18   13  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 2
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34    6   7 1
            35   14  19 2
            36   18  22 1
            37   21  24 1
            38   33  34 1


entry: C07230
name: --- - Molindone
formula: C16H24N2O2
kcf:
ATOM        20
            1   C8y C    23.2314  -17.0329
            2   C8y C    23.2373  -15.6296
            3   C8y C    21.8980  -17.4581
            4   C5x C    24.4484  -17.7317
            5   N4x N    21.9037  -15.1929
            6   C1x C    24.4484  -14.9308
            7   C8y C    21.0710  -16.3224
            8   C1b C    21.4554  -18.7915
            9   C1y C    25.6538  -17.0329
            10  O5x O    24.4543  -19.1292
            11  C1x C    25.6538  -15.6353
            12  C1a C    19.6735  -16.3167
            13  C1a C    20.0869  -19.0769
            14  C1b C    26.8650  -17.7317
            15  N1y N    28.0820  -17.0329
            16  C1x C    29.2874  -17.7317
            17  C1x C    28.0704  -15.6353
            18  C1x C    30.4987  -17.0329
            19  C1x C    29.2817  -14.9308
            20  O2x O    30.4987  -15.6296
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     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   7 1
            21    9  11 1
            22   19  20 1


entry: C07231
name: --- - Moxalactam - Latamoxef
formula: C20H20N6O9S
kcf:
ATOM        36
            1   C1z C    24.6242  -16.9239
            2   C1y C    26.0092  -16.9239
            3   C5x C    24.6242  -18.2388
            4   N1b N    23.3684  -15.9539
            5   O2a O    24.5541  -15.3169
            6   N1y N    26.0676  -18.3030
            7   O2x O    27.2072  -16.2461
            8   O5x O    23.6542  -19.2964
            9   C5a C    22.0301  -16.3045
            10  C2y C    27.1955  -18.9983
            11  C1x C    28.3934  -16.9414
            12  C1c C    21.0484  -15.3343
            13  O5a O    21.6678  -17.6426
            14  C2y C    28.3875  -18.3147
            15  C6a C    27.2538  -20.3834
            16  C8y C    19.7160  -15.6850
            17  C6a C    21.4107  -13.9963
            18  C1b C    29.5797  -19.0160
            19  O6a O    25.9799  -21.0670
            20  O6a O    28.3758  -21.0787
            21  C8x C    18.7401  -14.7033
            22  C8x C    19.3654  -17.0232
            23  O6a O    20.4290  -13.0145
            24  O6a O    22.7489  -13.6339
            25  S2a S    30.7892  -18.3322
            26  C8x C    17.4020  -15.0656
            27  C8x C    18.0214  -17.3855
            28  C8y C    31.9813  -19.0277
            29  C8y C    17.0454  -16.4038
            30  N4y N    33.2552  -18.4725
            31  N5x N    32.1274  -20.4066
            32  O1a O    15.7131  -16.7662
            33  N5x N    34.1786  -19.5127
            34  C1a C    33.5533  -17.1225
            35  N5x N    33.4774  -20.7047
            36  C1a C    25.7413  -14.5632
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   21  26 1
            26   22  27 2
            27   25  28 1
            28   26  29 2
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35    3   6 1
            36   11  14 1
            37   27  29 1
            38   33  35 2
            39    5  36 1


entry: C07235
name: --- - Rifabutin
formula: C46H62N4O11
kcf:
ATOM        61
            1   C1z C     6.4542  -14.2250
            2   C1x C     6.4500  -15.0292
            3   C1x C     7.1416  -15.4328
            4   N1y N     7.8414  -15.0364
            5   C1x C     7.8456  -14.2322
            6   C1x C     7.1499  -13.8244
            7   C8y C     4.3740  -12.2125
            8   C8y C     4.3705  -13.0167
            9   C8y C     3.6787  -13.4208
            10  C5x C     3.6795  -14.2265
            11  C8y C     2.9782  -13.0257
            12  C1y C     2.2890  -11.8195
            13  C8y C     2.9803  -12.2276
            14  C8y C     3.6740  -11.8310
            15  C1y C     2.2956  -11.0191
            16  C1y C     2.9935  -10.6267
            17  C1y C     3.6949   -9.4334
            18  C1y C     3.0017   -9.8236
            19  C1y C     4.3840   -9.8378
            20  O1a O     4.3750  -10.6372
            21  C1y C     5.0786   -9.4501
            22  C2x C     5.7641   -9.8535
            23  C2y C     7.1288  -10.6629
            24  C2x C     7.1346   -9.8708
            25  C2x C     6.4564   -9.4682
            26  C5x C     6.4365  -11.0523
            27  C5x C     5.0549  -11.8153
            28  C2y C     5.7313  -12.2237
            29  N1x N     6.4221  -11.8401
            30  O5x O     4.2508  -14.7928
            31  C1y C     1.5889  -12.2209
            32  C2x C     1.5869  -13.0220
            33  C2x C     0.8910  -13.4187
            34  O2x O     0.8854  -14.2175
            35  C1z C     2.2717  -14.2272
            36  O2x O     2.2773  -13.4283
            37  C1a C     2.2667  -15.0292
            38  C1a C     7.8173  -11.0758
            39  O2a O     0.8925  -11.8143
            40  C1a C     0.1975  -12.2161
            41  C1a C     1.5875  -11.4167
            42  C1a C     3.7031   -8.6292
            43  C1a C     5.0877   -8.6460
            44  O7a O     1.6012  -10.6134
            45  O1a O     2.3089   -9.4108
            46  C7a C     0.9000  -10.2083
            47  C1a C     0.2027  -10.6133
            48  O7a O     0.8991   -9.4042
            49  O5x O     5.0610  -11.0111
            50  O1a O     3.6667  -11.0250
            51  C1a C     2.2917  -10.2208
            52  O5x O     5.7450  -10.6375
            53  C2y C     5.7660  -13.0183
            54  C2y C     5.0673  -13.4184
            55  N2x N     5.0633  -14.2213
            56  N1x N     6.4607  -13.4253
            57  C1b C     8.5372  -15.4400
            58  C1c C     9.2370  -15.0436
            59  C1a C     9.9327  -15.4472
            60  C1a C     9.2412  -14.2394
            61  C1a C     2.9750  -11.4000
BOND        66
            1    28  29 1
            2    29  26 1
            3     5   6 1
            4    10  30 2
            5     6   1 1
            6    32  31 1
            7     9   8 1
            8     7  14 1
            9    13  14 2
            10   16  15 1
            11   15  12 1
            12   32  33 2
            13   33  34 1
            14   35  36 1
            15   34  35 1
            16   35  10 1
            17   35  37 1 #Down
            18    1   2 1
            19   23  38 1
            20    7   8 2
            21   31  39 1 #Down
            22   19  17 1
            23   39  40 1
            24   17  18 1
            25   12  41 1 #Down
            26   18  45 1 #Down
            27   18  16 1
            28   17  42 1 #Down
            29    8  54 1
            30   21  43 1 #Up
            31   53  28 2
            32   15  44 1 #Up
            33   27   7 1
            34   19  20 1 #Down
            35   44  46 1
            36   22  21 1
            37   46  47 1
            38   21  19 1
            39   46  48 2
            40    2   3 1
            41   27  49 2
            42    3   4 1
            43   14  50 1
            44    9  11 2
            45   16  51 1 #Up
            46   10   9 1
            47   26  52 2
            48   26  23 1
            49   23  24 2
            50   24  25 1
            51   25  22 2
            52   53  54 1
            53   54  55 2
            54    1  56 1
            55   56  53 1
            56   55   1 1
            57    4   5 1
            58    4  57 1
            59   36  11 1
            60   57  58 1
            61   11  13 1
            62   58  59 1
            63   12  31 1
            64   58  60 1
            65   27  28 1
            66   13  61 1


entry: C07236
name: --- - Rimantadine
formula: C12H21N
kcf:
ATOM        13
            1   C1z C    26.4139  -18.0866
            2   C1c C    26.4198  -16.8466
            3   C1x C    25.7882  -19.5720
            4   C1x C    25.3494  -18.6948
            5   C1x C    27.4783  -18.6948
            6   C1a C    25.3554  -16.2267
            7   N1a N    27.4960  -16.2384
            8   C1y C    25.7882  -20.7124
            9   C1y C    25.3494  -19.9172
            10  C1y C    27.4783  -19.9172
            11  C1x C    24.0453  -21.1862
            12  C1x C    26.9638  -21.8003
            13  C1x C    26.4139  -20.5371
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: C07239
name: --- - Ritodrine
formula: C17H21NO3
kcf:
ATOM        21
            1   C8y C    18.5500  -16.2400
            2   C1c C    19.7400  -16.9400
            3   C8x C    18.5500  -14.7700
            4   C8x C    17.2900  -16.9400
            5   C1c C    20.9300  -16.2400
            6   O1a O    19.7400  -18.3400
            7   C8x C    17.2900  -14.0700
            8   C8x C    16.1000  -16.1700
            9   N1b N    22.1200  -16.9400
            10  C1a C    20.9300  -14.8400
            11  C8y C    16.1000  -14.7700
            12  C1b C    23.3800  -16.2400
            13  O1a O    14.9100  -14.0700
            14  C1b C    24.5700  -16.9400
            15  C8y C    25.7600  -16.2400
            16  C8x C    25.7600  -14.8400
            17  C8x C    27.0200  -16.9400
            18  C8x C    27.0200  -14.1400
            19  C8x C    28.2100  -16.2400
            20  C8y C    28.2100  -14.8400
            21  O1a O    29.4000  -14.1400
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8  11 2
            22   19  20 1


entry: C07240
name: --- - Ritonavir
formula: C37H48N6O5S2
kcf:
ATOM        50
            1   C1c C    26.8409  -19.0337
            2   C1b C    26.8481  -20.4290
            3   C1b C    28.0554  -18.3398
            4   N1b N    25.6337  -18.3470
            5   C8y C    27.8313  -21.4194
            6   C1c C    29.2625  -19.0266
            7   C5a C    24.4264  -19.0411
            8   C8x C    27.1230  -22.6193
            9   C8x C    29.2193  -21.4265
            10  C1c C    30.4626  -18.3327
            11  O1a O    29.2698  -20.4217
            12  C1c C    23.2194  -18.3542
            13  O5a O    24.4264  -20.4362
            14  C8x C    27.8169  -23.8264
            15  C8x C    29.9132  -22.6337
            16  C1b C    30.4626  -16.9302
            17  N1b N    31.6697  -19.0192
            18  N1b N    22.0050  -19.0482
            19  C1c C    23.2120  -16.6729
            20  C8x C    29.2048  -23.8337
            21  C8y C    29.2480  -16.2291
            22  C7a C    32.8840  -18.3254
            23  C5a C    20.7976  -18.3614
            24  C1a C    24.4264  -15.9716
            25  C1a C    21.9976  -15.9716
            26  C8x C    29.2480  -14.8339
            27  C8x C    28.0481  -16.9374
            28  O7a O    34.0914  -19.0122
            29  O7a O    32.8767  -16.9229
            30  N1c N    19.5978  -19.0555
            31  O5a O    20.7976  -16.9592
            32  C8x C    28.0409  -14.1400
            33  C8x C    26.8337  -16.2361
            34  C1b C    35.2986  -18.3183
            35  C1b C    18.3904  -18.3688
            36  C1a C    19.5978  -20.4506
            37  C8x C    26.8337  -14.8410
            38  C8y C    36.5057  -19.0048
            39  C8y C    17.1760  -19.0627
            40  C8x C    36.4986  -20.4001
            41  S2x S    37.8359  -18.5855
            42  N5x N    15.8315  -18.7012
            43  C8x C    17.1783  -20.4577
            44  N5x N    37.8214  -20.8338
            45  C8x C    38.6454  -19.7133
            46  C8y C    15.0581  -19.8722
            47  S2x S    15.9400  -20.9567
            48  C1c C    13.6630  -19.8677
            49  C1a C    12.9111  -18.6965
            50  C1a C    13.0267  -21.1182
BOND        53
            1     1   2 1 #Down
            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 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   23  31 2
            31   26  32 1
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   30  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 2
            46   43  47 1
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   15  20 1
            51   33  37 1
            52   44  45 2
            53   46  47 1


entry: C07241
name: --- - Salmeterol
formula: C25H37NO4
kcf:
ATOM        30
            1   C8y C    17.9055  -17.8503
            2   C8x C    16.6978  -17.1497
            3   C8x C    17.9055  -19.2510
            4   C1c C    19.1135  -17.1497
            5   C8y C    15.4826  -17.8503
            6   C8x C    16.6978  -19.9586
            7   C1b C    20.3212  -17.8430
            8   O1a O    19.1062  -15.7490
            9   C8y C    15.4826  -19.2510
            10  C1b C    14.2676  -17.1497
            11  N1b N    21.5362  -17.1427
            12  O1a O    14.2676  -19.9586
            13  O1a O    13.0526  -17.8503
            14  C1b C    22.7441  -17.8360
            15  C1b C    23.9591  -17.1354
            16  C1b C    25.1741  -17.8287
            17  C1b C    26.3748  -17.1284
            18  C1b C    27.5898  -17.8217
            19  C1b C    28.7978  -17.1211
            20  O2a O    30.0128  -17.8144
            21  C1b C    31.2205  -17.1141
            22  C1b C    32.4357  -17.8074
            23  C1b C    33.6507  -17.1068
            24  C1b C    34.8584  -17.8001
            25  C8y C    36.0664  -17.0998
            26  C8x C    37.2814  -17.7931
            27  C8x C    36.0591  -15.6918
            28  C8x C    38.4964  -17.0925
            29  C8x C    37.2741  -14.9842
            30  C8x C    38.4891  -15.6846
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  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   23  24 1
            24   24  25 1
            25   25  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30    6   9 1
            31   29  30 1


entry: C07245
name: --- - Selegiline
formula: C13H17N
kcf:
ATOM        14
            1   C8y C    21.8250  -16.4810
            2   C1b C    23.0324  -15.7870
            3   C8x C    21.8250  -17.8865
            4   C8x C    20.6120  -15.7811
            5   C1c C    24.2339  -16.4926
            6   C8x C    20.6120  -18.5864
            7   C8x C    19.3930  -16.4810
            8   N1c N    24.2339  -17.8982
            9   C1a C    25.4470  -15.7986
            10  C8x C    19.3930  -17.8865
            11  C1b C    25.4412  -18.5864
            12  C1a C    23.0207  -18.5923
            13  C3b C    26.6543  -17.8865
            14  C3a C    27.7969  -17.0782
BOND        14
            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 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 3
            14    7  10 2


entry: C07246
name: --- - Sertraline
formula: C17H17Cl2N
kcf:
ATOM        20
            1   C8y C    23.6029  -16.1311
            2   C1y C    24.8135  -16.8412
            3   C8y C    23.6087  -14.7342
            4   C8x C    22.4039  -16.8355
            5   C8y C    24.8078  -18.2381
            6   C1x C    26.0300  -16.1428
            7   C1y C    24.8252  -14.0416
            8   C8x C    22.4039  -14.0357
            9   C8x C    21.1874  -16.1311
            10  C8x C    23.5970  -18.9249
            11  C8x C    26.0241  -18.9366
            12  C1x C    26.0357  -14.7401
            13  N1b N    24.8309  -12.6388
            14  C8x C    21.1874  -14.7342
            15  C8y C    23.5913  -20.3276
            16  C8x C    26.0183  -20.3392
            17  C1a C    26.0474  -11.9404
            18  C8y C    24.8019  -21.0319
            19  X   Cl   22.3748  -21.0260
            20  X   Cl   24.7961  -22.4346
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   18  20 1
            20    7  12 1
            21    9  14 2
            22   16  18 1


entry: C07247
name: --- - Sibutramine
formula: C17H26ClN
kcf:
ATOM        19
            1   C1z C    23.5900  -16.7439
            2   C8y C    22.3853  -17.4423
            3   C1c C    24.8005  -17.4364
            4   C1x C    24.5794  -15.7429
            5   C1x C    22.5890  -15.7546
            6   C8x C    22.3853  -18.8448
            7   C8x C    21.1748  -16.7497
            8   C1b C    26.0052  -16.7380
            9   N1c N    24.8005  -18.8332
            10  C1x C    23.5784  -14.7536
            11  C8x C    21.1748  -19.5492
            12  C8x C    19.9642  -17.4423
            13  C1c C    27.2158  -17.4307
            14  C1a C    23.5843  -19.5432
            15  C1a C    26.0111  -19.5375
            16  C8y C    19.9642  -18.8448
            17  C1a C    28.4263  -16.7323
            18  C1a C    27.2216  -18.8275
            19  X   Cl   18.7537  -19.5492
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   16  19 1
            19    5  10 1
            20   12  16 2


entry: C07250
name: --- - Nafcillin
formula: C21H22N2O5S
kcf:
ATOM        29
            1   N1y N    27.7768  -18.9381
            2   C1y C    27.7768  -17.5357
            3   C1y C    29.1032  -19.3763
            4   C5x C    26.3803  -18.9381
            5   C1y C    26.3803  -17.5357
            6   S2x S    29.1149  -17.1092
            7   C1z C    29.9329  -18.2426
            8   C6a C    29.0682  -20.5742
            9   O5x O    25.3927  -19.9255
            10  N1b N    25.3927  -16.5481
            11  C1a C    30.9790  -19.1601
            12  C1a C    31.0489  -17.3954
            13  O6a O    27.8644  -21.4916
            14  O6a O    30.1959  -21.3455
            15  C5a C    24.0430  -16.9104
            16  C8y C    23.0554  -15.9230
            17  O5a O    23.6807  -18.2603
            18  C8y C    21.7057  -16.2853
            19  C8y C    23.4177  -14.5731
            20  C8y C    20.6539  -15.3678
            21  C8x C    21.4427  -17.6584
            22  C8x C    22.4301  -13.5857
            23  O2a O    24.7733  -14.2167
            24  C8x C    21.0804  -13.9478
            25  C8x C    19.3333  -15.8177
            26  C8x C    20.1162  -18.1083
            27  C1b C    25.1356  -12.8668
            28  C8x C    19.0644  -17.1908
            29  C1a C    26.4853  -12.5105
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 1
            13    8  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 2
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   23  27 1
            27   25  28 1
            28   27  29 1
            29    4   5 1
            30    6   7 1
            31   22  24 2
            32   26  28 2


entry: C07251
name: --- - Nalbuphine
formula: C21H27NO4
kcf:
ATOM        26
            1   C1z C    22.5068  -17.7155
            2   C8y C    22.5711  -16.3639
            3   C1z C    23.7421  -18.3971
            4   C1y C    21.4001  -18.3797
            5   C1x C    23.6664  -16.8824
            6   C8y C    21.3942  -15.6881
            7   C8y C    23.7478  -15.6881
            8   C1y C    24.9131  -17.7272
            9   C1x C    23.7304  -19.7546
            10  O1a O    24.9714  -19.2888
            11  O2x O    20.2291  -17.0804
            12  C1y C    21.3884  -19.7370
            13  C1x C    26.1424  -16.8824
            14  C8y C    21.3942  -14.3306
            15  C1x C    24.9190  -16.3697
            16  C8x C    23.7478  -14.3306
            17  N1y N    26.0900  -18.4087
            18  C1x C    22.5537  -20.4188
            19  O1a O    20.2057  -20.4012
            20  C8x C    22.5768  -13.6431
            21  O1a O    20.2174  -13.6431
            22  C1b C    27.3834  -17.7039
            23  C1y C    28.4087  -18.2574
            24  C1x C    28.7407  -19.3642
            25  C1x C    29.5215  -17.9135
            26  C1x C    29.8594  -19.0263
BOND        31
            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  12 1
            11    5  13 1
            12    6  14 2
            13    7  15 1
            14    7  16 1
            15    8  17 1 #Up
            16    9  18 1
            17   12  19 1 #Down
            18   14  20 1
            19   14  21 1
            20   17  22 1
            21   22  23 1
            22   23  24 1
            23   23  25 1
            24   24  26 1
            25    6  11 1
            26    8  15 1
            27   12  18 1
            28   13  17 1
            29   16  20 2
            30   25  26 1
            31    4  11 1 #Down


entry: C07252
name: --- - Naloxone
formula: C19H21NO4
kcf:
ATOM        24
            1   C1z C    22.7483  -17.6524
            2   C8y C    22.7425  -16.3377
            3   C1z C    23.8702  -18.3126
            4   C1y C    21.5330  -18.3009
            5   C1x C    23.7298  -16.7000
            6   C8y C    21.5972  -15.6833
            7   C8y C    23.8818  -15.6833
            8   C1y C    25.0095  -17.6582
            9   C1x C    23.8642  -19.6214
            10  O1a O    25.0036  -19.1715
            11  O2x O    20.5455  -17.0331
            12  C5x C    21.5913  -19.6039
            13  C1x C    26.2014  -16.7000
            14  C8y C    21.5972  -14.3628
            15  C1x C    25.0153  -16.3436
            16  C8x C    23.8818  -14.3628
            17  N1y N    26.1488  -18.3185
            18  C1x C    22.7249  -20.2700
            19  O5x O    20.4462  -20.2583
            20  C8x C    22.7483  -13.7084
            21  O1a O    20.4579  -13.7084
            22  C1b C    27.5395  -17.6348
            23  C2b C    28.6029  -18.2367
            24  C2a C    29.6487  -17.6114
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 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   22  23 1
            23   23  24 2
            24    6  11 1
            25    8  15 1
            26   12  18 1
            27   13  17 1
            28   16  20 2


entry: C07253
name: --- - Naltrexone
formula: C20H23NO4
kcf:
ATOM        25
            1   C1z C    22.7367  -17.6696
            2   C8y C    22.7367  -16.3670
            3   C1z C    23.8581  -18.3355
            4   C1y C    21.5335  -18.3179
            5   C1x C    23.8581  -16.6591
            6   C8y C    21.5977  -15.7129
            7   C8y C    23.8697  -15.7129
            8   C1y C    24.9972  -17.6813
            9   C1x C    23.8464  -19.6322
            10  O1a O    25.1840  -19.3051
            11  O2x O    20.4120  -17.0504
            12  C5x C    21.5918  -19.6205
            13  C1x C    26.1887  -16.6591
            14  C8y C    21.5977  -14.4045
            15  C1x C    25.0030  -16.3728
            16  C8x C    23.8697  -14.4045
            17  N1y N    26.2003  -18.3355
            18  C1x C    22.7191  -20.2747
            19  O5x O    20.4528  -20.2688
            20  C8x C    22.7425  -13.7444
            21  O1a O    20.4645  -13.7444
            22  C1b C    27.4446  -17.6520
            23  C1y C    28.5076  -18.3179
            24  C1x C    29.0976  -19.4101
            25  C1x C    29.7518  -18.3472
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 2
            19   14  20 1
            20   14  21 1
            21   17  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25    6  11 1
            26    8  15 1
            27   12  18 1
            28   13  17 1
            29   16  20 2
            30   24  25 1


entry: C07254
name: --- - Nandrolone
formula: C18H26O2
kcf:
ATOM        20
            1   C1y C    27.4712  -17.4882
            2   C1y C    26.2333  -18.1539
            3   C1z C    27.4187  -16.1394
            4   C1x C    29.7196  -17.5175
            5   C1y C    25.0712  -17.4708
            6   C1x C    26.2333  -19.5029
            7   C1x C    26.2509  -15.4620
            8   C1y C    28.5807  -15.4853
            9   C1a C    27.3719  -14.7963
            10  C1x C    29.7370  -16.1685
            11  C1y C    23.8975  -18.1422
            12  C1x C    25.0829  -16.1277
            13  C1x C    25.0595  -20.1744
            14  O1a O    28.6742  -13.8501
            15  C2y C    23.8917  -19.4912
            16  C1x C    22.7296  -17.4648
            17  C2x C    22.7296  -20.1686
            18  C1x C    21.5559  -18.1422
            19  C5x C    21.5559  -19.4912
            20  O5x O    20.3996  -20.1686
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     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    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1


entry: C07255
name: --- - Nedocromil
formula: C19H17NO7
kcf:
ATOM        27
            1   C8y C    26.3186  -17.3950
            2   C8y C    25.1067  -18.1000
            3   C8y C    26.3302  -15.9968
            4   N4y N    27.5245  -18.1115
            5   C8y C    23.9708  -17.3893
            6   C1b C    25.1067  -19.4981
            7   C8x C    25.1243  -15.2977
            8   C8y C    27.5478  -15.3153
            9   C8y C    28.7421  -17.4183
            10  C1b C    27.5129  -19.5097
            11  C8y C    23.9067  -15.9911
            12  O2x O    22.6949  -18.0941
            13  C1b C    23.8892  -20.1972
            14  C8x C    28.7536  -16.0201
            15  O5x O    27.5652  -13.9171
            16  C6a C    29.9421  -18.1348
            17  C1a C    28.7188  -20.2205
            18  C8y C    22.6949  -15.2920
            19  C8y C    21.4775  -17.3893
            20  C1a C    22.6775  -19.4923
            21  O6a O    31.1655  -17.4417
            22  O6a O    29.9305  -19.5330
            23  C8x C    21.4775  -15.9911
            24  O5x O    22.6949  -13.8938
            25  C6a C    20.2715  -18.0941
            26  O6a O    19.0539  -17.3893
            27  O6a O    20.2715  -19.4981
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 1
            21   16  22 2
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   25  26 1
            26   25  27 2
            27    7  11 2
            28    9  14 2
            29   19  23 2


entry: C07256
name: --- - Nefazodone
formula: C25H32ClN5O2
kcf:
ATOM        33
            1   N4y N    22.2750  -18.7763
            2   C8y C    22.6772  -17.4303
            3   C8y C    23.4405  -19.5862
            4   C1b C    21.0573  -19.4815
            5   N5x N    24.0931  -17.4594
            6   C1b C    21.8147  -16.3174
            7   N4y N    24.5535  -18.7239
            8   O5x O    23.4755  -20.9907
            9   C1b C    19.8395  -18.7822
            10  C1a C    22.3567  -15.0120
            11  C1b C    25.6547  -19.4406
            12  O2a O    18.6216  -19.4872
            13  C1b C    26.7911  -18.7297
            14  C8y C    17.3978  -18.7822
            15  C1b C    27.9331  -19.4406
            16  C8x C    16.1800  -19.4872
            17  C8x C    17.3978  -17.3720
            18  N1y N    29.0577  -18.7006
            19  C8x C    14.9623  -18.7822
            20  C8x C    16.1800  -16.6728
            21  C1x C    29.0577  -17.2963
            22  C1x C    30.2699  -19.4058
            23  C8x C    14.9623  -17.3720
            24  C1x C    30.2699  -16.5912
            25  C1x C    31.4877  -18.7006
            26  N1y N    31.4877  -17.2963
            27  C8y C    32.7113  -16.5912
            28  C8x C    32.7113  -15.1810
            29  C8x C    33.9350  -17.2963
            30  C8y C    33.9350  -14.4760
            31  C8x C    35.1471  -16.5912
            32  C8x C    35.1471  -15.1810
            33  X   Cl   33.9350  -13.0717
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 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33    5   7 1
            34   20  23 1
            35   25  26 1
            36   31  32 1


entry: C07257
name: --- - Nelfinavir
formula: C32H45N3O4S
kcf:
ATOM        40
            1   C1y C    27.5438  -21.2023
            2   N1y N    27.4795  -19.8033
            3   C1x C    28.6863  -21.9135
            4   C5a C    26.2670  -21.8961
            5   C1x C    28.7039  -19.1094
            6   C1b C    26.2727  -19.0920
            7   C1y C    29.8990  -21.2199
            8   N1b N    25.0602  -21.1965
            9   O5a O    26.2670  -23.2953
            10  C1y C    29.9048  -19.8149
            11  C1c C    26.2787  -17.6985
            12  C1x C    31.1057  -21.9311
            13  C1d C    23.8475  -21.8845
            14  C1x C    31.1116  -19.1211
            15  C1c C    25.0719  -16.9989
            16  O1a O    27.5029  -17.0106
            17  C1x C    32.3125  -21.2199
            18  C1a C    23.8358  -23.2894
            19  C1a C    22.6349  -21.1849
            20  C1a C    23.8534  -20.2579
            21  C1x C    32.3125  -19.8207
            22  N1b N    23.8591  -17.6869
            23  C1b C    25.0776  -15.5997
            24  C5a C    22.6466  -16.9873
            25  S2a S    26.2903  -14.8944
            26  C8y C    21.4398  -17.6752
            27  O5a O    22.6523  -15.5881
            28  C8y C    26.2961  -13.4952
            29  C8y C    20.2330  -16.9699
            30  C8x C    21.4398  -19.0627
            31  C8x C    27.5145  -12.8073
            32  C8x C    25.0893  -12.8073
            33  C8y C    19.0262  -17.6578
            34  C1a C    20.2447  -15.5707
            35  C8x C    20.2330  -19.7623
            36  C8x C    27.5205  -11.4081
            37  C8x C    25.0893  -11.4081
            38  C8x C    19.0145  -19.0570
            39  O1a O    17.8137  -16.9582
            40  C8x C    26.3077  -10.6968
BOND        43
            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


entry: C07258
name: --- - Neostigmine
formula: C12H19N2O2
kcf:
ATOM        16
            1   C8y C    25.0947  -17.0218
            2   C8x C    26.3150  -16.3152
            3   C8x C    25.1005  -18.4288
            4   O7a O    23.8804  -16.3211
            5   C8y C    27.5293  -17.0218
            6   C8x C    26.3150  -19.1294
            7   C7a C    22.6659  -17.0275
            8   C8x C    27.5293  -18.4230
            9   N1d N    28.7496  -16.3152 #+
            10  N1c N    21.4456  -16.3269
            11  O7a O    22.6659  -18.4347
            12  C1a C    30.4191  -15.3930
            13  C1a C    28.0840  -15.2526
            14  C1a C    29.5728  -17.5238
            15  C1a C    20.2370  -17.0335
            16  C1a C    21.4456  -14.9199
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1


entry: C07259
name: --- - Sildenafil
formula: C22H30N6O4S
kcf:
ATOM        33
            1   C8y C    24.2608  -17.9141
            2   C8y C    25.4739  -17.2084
            3   C8y C    24.2608  -19.3198
            4   C8x C    23.0475  -17.2200
            5   N5x N    26.6813  -17.9083
            6   N4x N    25.4623  -15.8085
            7   C8x C    23.0475  -20.0196
            8   O2a O    25.4623  -20.0139
            9   C8y C    21.8401  -17.9141
            10  C8y C    27.9004  -17.2141
            11  C8y C    26.6813  -15.1086
            12  C8x C    21.8344  -19.3139
            13  C1b C    26.6696  -19.3139
            14  S4a S    20.6328  -17.2141
            15  C8y C    27.9644  -15.8143
            16  C8y C    29.2302  -17.6399
            17  C1a C    27.8711  -20.0139
            18  N1y N    19.4255  -17.9083
            19  O3c O    21.6243  -16.2168
            20  O3c O    19.6296  -16.2168
            21  N4y N    29.2244  -15.3711
            22  N5x N    30.0585  -16.5025
            23  C1b C    29.6559  -18.9640
            24  C1x C    19.4255  -19.3082
            25  C1x C    18.2123  -17.2025
            26  C1a C    29.6619  -14.0353
            27  C1b C    31.0150  -19.2498
            28  C1x C    18.2123  -20.0081
            29  C1x C    16.9992  -17.9083
            30  C1a C    31.4465  -20.5797
            31  N1y N    16.9992  -19.3082
            32  C1a C    15.7918  -20.0139
            33  O5x O    26.6684  -13.7200
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   31  32 1
            32    9  12 2
            33   11  15 1
            34   21  22 1
            35   29  31 1
            36   11  33 2


