# compounds

entry: C11618
name: --- - Puromycin dihydrochloride
formula: C22H29N7O5. 2HCl
kcf:
ATOM        36
            1   N4y N    23.5583  -15.5410
            2   C8y C    24.6281  -16.2893
            3   C1y C    22.2664  -15.9678
            4   C8x C    24.0436  -14.1381
            5   C8y C    25.8673  -15.3715
            6   N5x N    24.6225  -17.7158
            7   C1y C    21.8337  -17.2246
            8   O2x O    21.1265  -15.1085
            9   N5x N    25.4991  -14.1498
            10  C8y C    27.1301  -15.9327
            11  C8x C    26.0253  -18.3061
            12  C1y C    20.4425  -17.2246
            13  O1a O    22.4944  -18.3644
            14  C1y C    20.0157  -15.9095
            15  N5x N    27.1537  -17.4235
            16  N1c N    28.2406  -15.1027
            17  N1b N    19.6241  -18.3587
            18  C1b C    18.6829  -15.4709
            19  C1a C    29.5269  -15.6521
            20  C1a C    28.2170  -13.7113
            21  C5a C    20.3140  -19.5628
            22  O1a O    17.6423  -16.4064
            23  C1c C    19.6065  -20.7729
            24  O5a O    21.7110  -19.4988
            25  C1b C    20.3023  -21.9772
            26  C8y C    21.6993  -21.9772
            27  C8x C    22.3891  -23.1873
            28  C8x C    22.4008  -20.7788
            29  C8x C    23.7804  -23.1931
            30  C8x C    23.7921  -20.7788
            31  C8y C    24.4819  -21.9889
            32  O2a O    25.8790  -21.9947
            33  C1a C    26.5747  -20.7729
            34  N1a N    18.2094  -20.7672
            35  X   Cl   31.4299  -19.5999
            36  X   Cl   31.4299  -19.5999
BOND        37
            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   25  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33    5   9 1
            34   11  15 1
            35   12  14 1
            36   30  31 1
            37   23  34 1 #Down


entry: C11619
name: --- - Spectinomycin dihydrochloride
formula: C14H24N2O7. 2HCl
kcf:
ATOM        25
            1   C1y C    15.5701  -14.3973
            2   C1y C    15.5701  -13.5655
            3   C1y C    14.8487  -14.8152
            4   O2x O    16.2949  -14.8117
            5   O2x O    16.2915  -13.1483
            6   C1y C    14.8487  -13.1586
            7   C1y C    14.1376  -14.3973
            8   N1b N    14.8487  -15.6401
            9   C1z C    17.0191  -14.4008
            10  C1y C    17.0087  -13.5621
            11  C1y C    14.1376  -13.5655
            12  O1a O    14.8487  -12.3441
            13  O1a O    13.4232  -14.8049
            14  C1a C    14.1342  -16.0435
            15  C5x C    17.7509  -14.8152
            16  O1a O    17.0156  -15.2152
            17  O2x O    17.7336  -13.1345
            18  N1b N    13.4266  -13.1586
            19  C1x C    18.4826  -14.3939
            20  O5x O    17.7578  -15.6401
            21  C1y C    18.4723  -13.5448
            22  C1a C    12.7190  -13.5655
            23  C1a C    19.1730  -13.1345
            24  X   Cl   19.7674  -15.1885
            25  X   Cl   19.7674  -14.2663
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1


entry: C11620
name: --- - Syringetin - 3',5'-O-Dimethylmyricetin - 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone
formula: C17H14O8
kcf:
ATOM        25
            1   C8y C    14.8865  -14.9022
            2   C8y C    14.8865  -15.7263
            3   O2x O    15.6038  -14.5022
            4   C8x C    14.1831  -14.5022
            5   C8y C    15.6038  -16.1504
            6   C8y C    14.1831  -16.1504
            7   C8y C    16.3245  -14.9263
            8   C8y C    13.4624  -14.9263
            9   C8y C    16.3245  -15.7263
            10  O5x O    15.6038  -16.9711
            11  C8x C    13.4624  -15.7263
            12  O1a O    14.1831  -16.9711
            13  C8y C    17.0383  -14.5022
            14  O1a O    12.7279  -14.5228
            15  O1a O    17.0589  -16.1263
            16  C8x C    17.7624  -14.9022
            17  C8x C    17.0383  -13.6780
            18  C8y C    18.4831  -14.5022
            19  C8y C    17.7624  -13.2711
            20  C8y C    18.4831  -13.6780
            21  O2a O    19.2141  -14.9022
            22  O2a O    17.7624  -12.4539
            23  O1a O    19.2141  -13.2711
            24  C1a C    18.4768  -12.0414
            25  C1a C    19.9189  -14.4734
BOND        27
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13    9  15 1
            14   13  16 1
            15   13  17 2
            16   16  18 2
            17   17  19 1
            18   18  20 1
            19   18  21 1
            20   19  22 1
            21   20  23 1
            22    7   9 2
            23    8  11 1
            24   19  20 2
            25   22  24 1
            26    1   2 2
            27   21  25 1


entry: C11621
name: --- - Tectochrysin - Techtochrysin
formula: C16H12O4
kcf:
ATOM        20
            1   C8y C    15.9492  -15.5349
            2   C8y C    15.9527  -14.7039
            3   C8y C    16.6665  -15.9487
            4   C8y C    15.2355  -15.9487
            5   O2x O    16.6734  -14.2935
            6   C8x C    15.2355  -14.2901
            7   C8x C    17.3837  -15.5418
            8   O5x O    16.6630  -16.7797
            9   C8x C    14.5148  -15.5349
            10  O1a O    15.2389  -16.7763
            11  C8y C    17.3872  -14.7108
            12  C8y C    14.5148  -14.7039
            13  C8y C    18.1079  -14.2970
            14  O2a O    13.8010  -14.2901
            15  C8x C    18.8251  -14.7211
            16  C8x C    18.1113  -13.4694
            17  C8x C    19.5389  -14.3073
            18  C8x C    18.8320  -13.0625
            19  C8x C    19.5424  -13.4763
            20  C1a C    13.0858  -14.7013
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7  11 2
            20    9  12 1
            21   18  19 1
            22   14  20 1


entry: C11622
name: --- - Tetramethylrosamine
formula: C24H24ClN2O
kcf:
ATOM        28
            1   C8x C    15.6129  -16.2083
            2   C8x C    15.6129  -15.4042
            3   C8y C    16.3083  -15.0000
            4   C8x C    16.9995  -15.4042
            5   C8x C    16.9995  -16.2083
            6   C8y C    16.3083  -16.6082
            7   C8x C    14.2374  -13.2167
            8   C8y C    14.2374  -12.4126
            9   C8x C    14.9328  -12.0083
            10  C8x C    14.9328  -13.6166
            11  C8y C    15.6281  -13.2167
            12  C8y C    15.6246  -12.4126
            13  O2x O    16.3165  -12.0052
            14  C8y C    16.3236  -13.6135
            15  C8y C    17.0155  -13.2106
            16  C8y C    17.0080  -12.4086
            17  C8x C    17.7002  -11.9990
            18  C8y C    18.3999  -12.3957
            19  C8x C    18.4074  -13.1977
            20  C8x C    17.7151  -13.6029
            21  N2b N    19.0958  -11.9916 #+
            22  N1c N    13.5292  -12.0124
            23  C1a C    13.5215  -11.1916
            24  C1a C    12.8227  -12.4314
            25  C1a C    19.8071  -12.4023
            26  C1a C    19.0937  -11.1707
            27  C1b C    16.3093  -17.4291
            28  X   Cl   15.5995  -17.8383
BOND        31
            1    16  17 2
            2    17  18 1
            3    18  19 1
            4    19  20 2
            5    20  15 1
            6    14   3 1
            7     9  12 1
            8    11  10 1
            9    10   7 2
            10    3   4 1
            11    4   5 2
            12    5   6 1
            13   18  21 2
            14    6   1 2
            15   11  12 2
            16   12  13 1
            17    8  22 1
            18   13  16 1
            19   15  14 2
            20   14  11 1
            21   22  23 1
            22    1   2 1
            23   22  24 1
            24    2   3 2
            25   21  25 1
            26    7   8 1
            27   21  26 1
            28    8   9 2
            29    6  27 1
            30   15  16 1
            31   27  28 1


entry: C11623
formula: C14H22O(C2H4O)n
name:
--- 
- Triton X-100
- alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy- 1,2-ethanediyl)

kcf:
ATOM        18
            1   O1a O    31.5084  -18.2278
            2   C1b C    29.7279  -18.8442
            3   C1b C    28.5638  -18.2278
            4   O2a O    27.2626  -18.8442
            5   C8y C    25.5506  -18.2278
            6   C8x C    25.5506  -16.8582
            7   C8x C    24.3865  -16.2419
            8   C8y C    23.2223  -16.8582
            9   C8x C    23.2223  -18.2278
            10  C8x C    24.3865  -18.8442
            11  C1d C    22.1266  -16.2419
            12  C1a C    21.3734  -15.1462
            13  C1b C    20.9625  -16.8582
            14  C1d C    19.7983  -16.2419
            15  C1a C    22.7430  -15.0778
            16  C1a C    19.7983  -14.4584
            17  C1a C    18.7026  -16.8582
            18  C1a C    18.7026  -15.5571
BOND        18
            1     8   9 1
            2     9  10 2
            3    10   5 1
            4     2   3 1
            5     8  11 1
            6     1   2 1
            7    11  12 1
            8     3   4 1
            9    11  13 1
            10   13  14 1
            11    4   5 1
            12   11  15 1
            13    5   6 2
            14   14  16 1
            15    6   7 1
            16   14  17 1
            17    7   8 2
            18   14  18 1


entry: C11624
name: --- - Tween 20
formula: C18H34O6(C2H4O)w(C2H4O)y(C2H4O)x(C2H4O)z
comment: w+x+y+z=20
kcf:
ATOM        36
            1   C1y C    22.0421  -14.4971
            2   C1x C    22.2979  -13.7085
            3   O2x O    21.6239  -13.2226
            4   C1y C    20.9553  -13.7101
            5   C1y C    21.2130  -14.4981
            6   O2a O    20.7260  -15.6167
            7   O2a O    22.5318  -15.6145
            8   C1c C    20.1658  -13.4572
            9   C1b C    19.9880  -12.6466
            10  O2a O    19.1500  -14.0155
            11  O2a O    19.1986  -12.3937
            12  C1b C    19.9019  -15.6205
            13  C1b C    19.4944  -16.3377
            14  O1a O    18.3736  -16.3391
            15  C1b C    23.3602  -15.6162
            16  C1b C    23.7694  -16.3324
            17  O1a O    24.7903  -16.3311
            18  C1b C    18.3291  -14.0183
            19  C1b C    17.9216  -14.7355
            20  O1a O    16.8591  -14.7368
            21  C1b C    18.1859  -12.8102
            22  C1b C    17.4687  -12.4027
            23  O7a O    16.7567  -12.8161
            24  C7a C    15.6896  -12.4091
            25  C1b C    14.9734  -12.8225
            26  C1b C    14.2604  -12.4151
            27  C1b C    13.5442  -12.8284
            28  C1b C    12.8271  -12.4210
            29  C1b C    12.1109  -12.8344
            30  C1b C    11.3937  -12.4269
            31  C1b C    10.6776  -12.8403
            32  C1b C     9.9604  -12.4329
            33  C1b C     9.2443  -12.8463
            34  C1b C     8.5313  -12.4388
            35  C1a C     7.8151  -12.8522
            36  O7a O    15.6927  -11.5799
BOND        36
            1     3   4 1
            2    10  18 1
            3     8   9 1
            4    18  19 1
            5     4   5 1
            6    19  20 1
            7     8  10 1
            8    11  21 1
            9     5   1 1
            10   21  22 1
            11    9  11 1
            12   22  23 1
            13   23  24 1
            14    6  12 1
            15   24  25 1
            16    5   6 1
            17   25  26 1
            18   12  13 1
            19   26  27 1
            20    1   2 1
            21   27  28 1
            22   13  14 1
            23   28  29 1
            24   29  30 1
            25    1   7 1
            26   30  31 1
            27    7  15 1
            28   31  32 1
            29    2   3 1
            30   32  33 1
            31   15  16 1
            32   33  34 1
            33    4   8 1
            34   34  35 1
            35   16  17 1
            36   24  36 2


entry: C11625
name: --- - Tween 80 - Polysorbate 80
formula: C24H44O6(C2H4O)x(C2H4O)z(C2H4O)w(C2H4O)y
comment: w+x+y+z=20
kcf:
ATOM        42
            1   C1y C    24.1930  -15.7032
            2   C1x C    24.4565  -14.9171
            3   O2x O    23.7872  -14.4205
            4   C1y C    23.1097  -14.9057
            5   C1y C    23.3639  -15.6961
            6   O2a O    22.8660  -16.8058
            7   O2a O    24.6676  -16.8211
            8   C1c C    22.3227  -14.6410
            9   C1b C    22.1570  -13.8286
            10  O2a O    21.3057  -15.1893
            11  O2a O    21.3701  -13.5680
            12  C1b C    22.0420  -16.8016
            13  C1b C    21.6234  -17.5148
            14  O1a O    20.5067  -17.5052
            15  C1b C    25.4960  -16.8310
            16  C1b C    25.9023  -17.5511
            17  O1a O    26.9232  -17.5597
            18  C1b C    20.4847  -15.1841
            19  C1b C    20.0703  -15.8973
            20  O1a O    19.0038  -15.8883
            21  C1b C    20.3533  -13.9747
            22  C1b C    19.6402  -13.5603
            23  O7a O    18.9201  -13.9666
            24  C7a C    17.8611  -13.5493
            25  C1b C    17.1409  -13.9557
            26  C1b C    16.4277  -13.5413
            27  C1b C    15.7076  -13.9477
            28  C1b C    14.9945  -13.5333
            29  C1b C    14.2784  -13.9397
            30  C1b C    13.5653  -13.5254
            31  C1b C    12.8451  -13.9317
            32  C2b C    12.1319  -13.5173
            33  C2b C    11.4118  -13.9237
            34  C1b C    10.6987  -13.5093
            35  C1b C     9.9784  -13.9157
            36  O7a O    17.8722  -12.7202
            37  C1b C     9.2648  -13.5021
            38  C1b C     8.5504  -13.9061
            39  C1b C     7.8355  -13.4893
            40  C1b C     7.1170  -13.8934
            41  C1b C     6.4021  -13.4766
            42  C1a C     5.6836  -13.8806
BOND        42
            1    19  20 1
            2     8  10 1
            3    11  21 1
            4     5   1 1
            5    21  22 1
            6     9  11 1
            7    22  23 1
            8    23  24 1
            9     6  12 1
            10   24  25 1
            11    5   6 1
            12   25  26 1
            13   12  13 1
            14   26  27 1
            15    1   2 1
            16   27  28 1
            17   13  14 1
            18   28  29 1
            19   29  30 1
            20    1   7 1
            21   30  31 1
            22    7  15 1
            23   31  32 1
            24    2   3 1
            25   32  33 2
            26   15  16 1
            27   33  34 1
            28    4   8 1
            29   34  35 1
            30   16  17 1
            31   24  36 2
            32   35  37 1
            33    3   4 1
            34   37  38 1
            35   10  18 1
            36   38  39 1
            37    8   9 1
            38   39  40 1
            39   18  19 1
            40   40  41 1
            41    4   5 1
            42   41  42 1


entry: C11626
name: --- - Vinblastine sulfate
formula: C46H58N4O9. H2SO4
kcf:
ATOM        64
            1   S4a S    30.8420  -14.5300
            2   O3c O    30.8420  -13.1300
            3   O3c O    30.8420  -15.9300
            4   O1d O    29.4419  -14.5300
            5   O1d O    32.2419  -14.5300
            6   C1z C    18.3400  -17.4300
            7   C8y C    17.2200  -16.6600
            8   C1x C    19.6000  -16.6600
            9   C7a C    17.9900  -18.6900
            10  C8y C    17.2200  -15.2600
            11  N4x N    16.1000  -17.2900
            12  C1y C    19.6000  -15.4000
            13  O7a O    16.5200  -19.1800
            14  O7a O    18.8300  -19.7400
            15  C8y C    14.9100  -15.2600
            16  C1x C    16.4500  -14.1400
            17  C8y C    14.9100  -16.6600
            18  C1x C    18.4800  -14.7700
            19  C1a C    15.6800  -20.5800
            20  C8x C    13.7200  -14.6300
            21  C1x C    17.2200  -13.1600
            22  C8x C    13.7200  -17.2900
            23  N1y N    18.4800  -13.5100
            24  C8x C    12.6700  -15.2600
            25  C8x C    12.6700  -16.6600
            26  C1x C    19.6000  -12.7400
            27  C1z C    20.7200  -13.3700
            28  C1x C    20.7200  -14.5600
            29  O1a O    21.9800  -12.6700
            30  C1b C    21.9324  -14.0700
            31  C1a C    21.9325  -15.4698
            32  C1z C    25.9000  -19.6000
            33  C1y C    27.0200  -18.9000
            34  C1y C    25.9000  -20.8600
            35  C1x C    25.0600  -18.4800
            36  C1z C    28.1400  -19.6000
            37  N1y N    27.0200  -17.5700
            38  C1z C    27.0200  -21.5600
            39  N1y N    24.7800  -21.5600
            40  C8y C    23.6600  -20.8600
            41  C1x C    25.6900  -17.5700
            42  C1y C    28.1400  -20.8600
            43  C2x C    29.3300  -18.9000
            44  C1b C    29.2600  -20.2300
            45  C1x C    28.1400  -16.9400
            46  C7a C    27.9300  -22.6800
            47  O1a O    26.5300  -23.4500
            48  C1a C    24.7800  -22.8900
            49  O7a O    31.5000  -22.1900
            50  C2x C    29.3300  -17.5700
            51  C1a C    30.3800  -19.6000
            52  O7a O    27.9300  -24.0100
            53  O7a O    29.2600  -22.1900
            54  C1a C    29.1200  -24.7100
            55  C1a C    33.9500  -22.1900
            56  C7a C    32.6900  -21.4900
            57  O7a O    32.6900  -20.0900
            58  C8y C    23.6600  -19.6000
            59  C8x C    22.5400  -18.9700
            60  C8x C    22.5400  -21.5600
            61  C8y C    21.4200  -19.6000
            62  C8y C    21.4200  -20.9300
            63  O2a O    20.3000  -21.5600
            64  C1a C    19.1800  -20.9300
BOND        71
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     6   8 1
            7     6   9 1 #Up
            8     7  10 2
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 2
            13   10  15 1
            14   10  16 1
            15   11  17 1
            16   12  18 1 #Down
            17   12  28 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   23  18 1 #Down
            23   20  24 2
            24   22  25 2
            25   23  26 1
            26   15  17 2
            27   21  23 1
            28   27  26 1
            29   24  25 1
            30   27  28 1
            31   27  29 1 #Up
            32   27  30 1 #Down
            33   30  31 1
            34   32  33 1
            35   32  34 1
            36   32  35 1 #Up
            37   33  36 1
            38   33  37 1
            39   34  38 1
            40   34  39 1
            41   35  41 1
            42   36  42 1
            43   36  43 1
            44   36  44 1 #Down
            45   37  45 1
            46   38  46 1 #Down
            47   38  47 1 #Up
            48   39  48 1
            49   42  49 1 #Up
            50   43  50 2
            51   44  51 1
            52   46  52 1
            53   37  41 1
            54   38  42 1
            55   39  40 1
            56   45  50 1
            57   46  53 2
            58   52  54 1
            59   55  56 1
            60   49  56 1
            61   56  57 2
            62   58  59 1
            63   40  60 1
            64   59  61 2
            65   60  62 2
            66   62  63 1
            67   63  64 1
            68   61  62 1
            69   58  32 1
            70   58  40 2
            71    6  61 1 #Down


entry: C11627
name: --- - ortho-Vanadate
formula: VO4
kcf:
ATOM        5
            1   Z   V    16.3125  -14.9417 #3-
            2   O0  O    16.3083  -14.1167
            3   O0  O    15.4875  -14.9417
            4   O0  O    16.3083  -15.7667
            5   O0  O    17.1375  -14.9417
BOND        4
            1     1   3 2
            2     1   2 2
            3     1   4 2
            4     1   5 2


entry: C11628
name: --- - p-Aminobenzamidine dihydrochloride
formula: C7H9N3. 2HCl
kcf:
ATOM        12
            1   C8y C    15.5292  -13.9018
            2   C8x C    14.8108  -14.3117
            3   C8x C    16.2510  -14.3117
            4   C2c C    15.5258  -13.0751
            5   C8x C    14.8108  -15.1454
            6   C8x C    16.2510  -15.1454
            7   N1a N    14.8073  -12.6652
            8   N2a N    16.2365  -12.6617
            9   C8y C    15.5292  -15.5656
            10  N1a N    15.5250  -16.3917
            11  X   Cl   17.6958  -15.0458
            12  X   Cl   17.6958  -16.0042
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     6   9 1
            10    9  10 1


entry: C11629
formula: C25H37NO8S
name:
--- 
- omega-Carboxy-N-acetyl-LTE4
- (7E,9E,11Z,14Z)-(5S,6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa- 7,9,11,14-tetraen-1,20-dioate
- omega-COOH-LTE4NAc

kcf:
ATOM        35
            1   C1c C    16.0401  -14.0778
            2   C1c C    16.7034  -13.6965
            3   S2a S    16.4042  -15.0418
            4   C2b C    15.3712  -13.6931
            5   C1b C    17.3730  -14.0813
            6   O1a O    16.7069  -12.9242
            7   C1b C    17.1737  -15.0384
            8   C2b C    14.7121  -14.0778
            9   C1b C    18.0425  -13.6965
            10  C1c C    17.5509  -15.7086
            11  C2b C    14.0426  -13.6931
            12  C1b C    18.7011  -14.0813
            13  C6a C    18.3204  -15.7086
            14  N1b N    17.1772  -16.3781
            15  C2b C    13.3730  -14.0744
            16  C6a C    19.3671  -13.7000
            17  O6a O    18.7080  -16.3747
            18  O6a O    18.7080  -15.0349
            19  C2b C    12.7069  -13.6897
            20  O6a O    20.0332  -14.0806
            21  O6a O    19.3671  -12.9070
            22  C2b C    11.9374  -13.6965
            23  C1b C    11.2817  -14.9839
            24  C2b C    11.8891  -16.2988
            25  C2b C    12.6621  -16.2954
            26  C1b C    13.3247  -15.9037
            27  C1b C    13.9977  -16.2885
            28  C1b C    14.6569  -15.8968
            29  C1b C    15.3299  -16.2781
            30  C6a C    15.3295  -17.0970
            31  C5a C    17.5850  -17.0672
            32  C1a C    17.1929  -17.7695
            33  O5a O    18.3892  -17.0623
            34  O6a O    14.6189  -17.5050
            35  O6a O    16.0395  -17.5058
BOND        34
            1     2   5 1
            2     2   6 1 #Up
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     7  10 1
            7     8  11 1
            8     9  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 2
            12   12  16 1
            13   13  17 1
            14   13  18 2
            15   15  19 1
            16   16  20 1
            17   16  21 2
            18   19  22 2
            19   22  23 1
            20   23  24 1
            21   24  25 2
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   28  29 1
            26   29  30 1
            27   14  31 1
            28    1   2 1
            29   31  32 1
            30    1   3 1 #Down
            31   31  33 2
            32   30  34 2
            33    1   4 1
            34   30  35 1


entry: C11630
name: --- - 15,16-Dihydrobiliverdin - 15,16-Dihydrobiliverdin IXalpha
formula: C33H36N4O6
kcf:
ATOM        43
            1   C8y C     9.5043   -6.7290
            2   C8y C    10.1767   -7.2152
            3   C2b C     8.7905   -7.1428
            4   N4x N     9.7526   -5.9359
            5   C8y C    10.8526   -6.7221
            6   C1b C    10.1802   -8.0393
            7   C2y C     8.0767   -6.7324
            8   C8y C    10.5940   -5.9221
            9   C1a C    11.6388   -6.9738
            10  C2y C     7.4078   -7.2186
            11  N2x N     7.8733   -5.9152
            12  C2b C    11.0078   -5.2014
            13  C2y C     6.7319   -6.7255
            14  C1b C     7.4078   -8.0428
            15  C2y C     6.9940   -5.9324
            16  C2y C    10.5871   -4.4807
            17  C1a C     5.9457   -6.9773
            18  C1b C     6.6974   -8.4566
            19  C1b C     6.5767   -5.2049
            20  C2y C    10.8388   -3.6911
            21  N1x N     9.7526   -4.4807
            22  C6a C     6.6974   -9.2807
            23  C1y C     6.9974   -4.4876
            24  C2y C    10.1664   -3.2117
            25  C2b C    11.6216   -3.4324
            26  C5x C     9.5078   -3.6911
            27  O6a O     5.9836   -9.6945
            28  O6a O     7.4112   -9.6911
            29  C2y C     6.7457   -3.6980
            30  N1x N     7.8284   -4.4876
            31  C1a C    10.1664   -2.3842
            32  C2a C    12.2388   -3.9842
            33  O5x O     9.0319   -3.0842
            34  C2y C     7.4147   -3.2152
            35  C1a C     5.9664   -3.4359
            36  C5x C     8.0802   -3.6980
            37  C2b C     7.4181   -2.3876
            38  O5x O     8.5353   -3.0566
            39  C2a C     8.1353   -1.9807
            40  C1b C    10.8964   -8.4488
            41  C6a C    10.8999   -9.2738
            42  O6a O    11.6161   -9.6832
            43  O6a O    10.1872   -9.6893
BOND        46
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     5   9 1
            5     7  10 1
            6     7  11 1
            7     8  12 1
            8    10  13 2
            9    10  14 1
            10   11  15 2
            11   12  16 2
            12   13  17 1
            13   14  18 1
            14   15  19 1
            15   16  20 1
            16   16  21 1
            17   18  22 1
            18   19  23 1
            19   20  24 2
            20   20  25 1
            21   21  26 1
            22   22  27 1
            23   22  28 2
            24   23  29 1
            25   23  30 1
            26   24  31 1
            27   25  32 2
            28   26  33 2
            29   29  34 2
            30   29  35 1
            31   30  36 1
            32   34  37 1
            33   36  38 2
            34   37  39 2
            35    5   8 2
            36   13  15 1
            37   24  26 1
            38   34  36 1
            39    6  40 1
            40    1   2 2
            41   40  41 1
            42    1   3 1
            43   41  42 2
            44    1   4 1
            45   41  43 1
            46    2   5 1


entry: C11631
name: --- - 9-Riburonosylhypoxanthine
formula: C10H10N4O5
kcf:
ATOM        19
            1   N4y N     5.6898  -19.1486
            2   C8y C     4.9225  -18.9043
            3   C1y C     5.1703  -20.2711
            4   C8x C     6.1680  -18.5034
            5   C8y C     4.9225  -18.0915
            6   N5x N     4.2181  -19.3121
            7   O2x O     4.5182  -19.8040
            8   C5x C     4.9225  -21.0426
            9   N5x N     5.6932  -17.8404
            10  C8y C     4.2181  -17.6906
            11  C8x C     3.5240  -18.9043
            12  C1y C     3.8732  -20.2711
            13  C1y C     4.1133  -21.0426
            14  O5x O     5.3973  -21.6911
            15  N4x N     3.5240  -18.0915
            16  O5x O     4.2147  -16.8882
            17  C1b C     3.1128  -20.0199
            18  O1a O     3.6427  -21.6876
            19  O1a O     2.5125  -20.5574
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 2
            14   10  15 1
            15   10  16 2
            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: C11632
name: --- - Polyneuridine aldehyde
formula: C21H22N2O3
kcf:
ATOM        26
            1   C8y C    15.9474  -15.4239
            2   C8y C    16.3781  -16.0304
            3   C8y C    15.2320  -15.6431
            4   C1x C    16.2596  -14.7416
            5   C1y C    17.0598  -15.8705
            6   N4x N    15.9413  -16.6342
            7   C8y C    15.2328  -16.3922
            8   C8x C    14.5842  -15.2668
            9   C1z C    18.0811  -13.6369
            10  C1y C    17.0018  -14.6748
            11  N1y N    17.4367  -15.2813
            12  C1x C    17.6539  -16.2027
            13  C8x C    14.5842  -16.7726
            14  C8x C    13.9378  -15.6431
            15  C1y C    18.0819  -15.6093
            16  C1x C    18.4678  -15.1179
            17  C8x C    13.9378  -16.3922
            18  C2y C    19.0570  -15.4984
            19  C2b C    19.7897  -15.6561
            20  C1a C    20.0095  -16.3833
            21  C7a C    18.7542  -13.2416
            22  O7a O    19.4250  -13.6333
            23  C4a C    17.4083  -13.2416
            24  O7a O    18.7532  -12.4610
            25  C1a C    20.0996  -13.2482
            26  O4a O    16.7296  -13.6266
BOND        30
            1     4  10 1
            2     5  11 1
            3     5  12 1
            4     7  13 1
            5     8  14 2
            6    15   9 1 #Up
            7    11  16 1
            8    13  17 2
            9    15  18 1
            10   18  19 2
            11   19  20 1
            12    6   7 1
            13   10   9 1 #Up
            14   10  11 1
            15   12  15 1
            16   14  17 1
            17   16  18 1
            18    9  21 1
            19    1   2 2
            20   21  22 1
            21    1   3 1
            22    9  23 1
            23    1   4 1
            24    2   5 1
            25    2   6 1
            26   21  24 2
            27    3   7 2
            28   22  25 1
            29    3   8 1
            30   23  26 2


entry: C11633
name: --- - 16-Epivellosimine
formula: C19H20N2O
kcf:
ATOM        22
            1   C8y C    15.9974  -15.7572
            2   C8y C    16.4281  -16.3637
            3   C8y C    15.2862  -15.9764
            4   C1x C    16.3096  -15.0790
            5   C1y C    17.1057  -16.2038
            6   N4x N    15.9913  -16.9633
            7   C8y C    15.2870  -16.7213
            8   C8x C    14.6426  -15.6042
            9   C1y C    18.1186  -13.9827
            10  C1y C    17.0477  -15.0122
            11  N1y N    17.4784  -15.6187
            12  C1x C    17.6956  -16.5360
            13  C8x C    14.6426  -17.1017
            14  C8x C    13.9962  -15.9764
            15  C1y C    18.1194  -15.9426
            16  C1x C    18.5053  -15.4553
            17  C8x C    13.9962  -16.7213
            18  C2y C    19.0904  -15.8317
            19  C2b C    19.8189  -15.9894
            20  C1a C    20.0387  -16.7124
            21  C4a C    17.4500  -13.5874
            22  O4a O    16.7754  -13.9724
BOND        26
            1     3   7 2
            2     3   8 1
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     7  13 1
            7     8  14 2
            8    15   9 1 #Up
            9    11  16 1
            10   13  17 2
            11   15  18 1
            12   18  19 2
            13   19  20 1
            14    6   7 1
            15   10   9 1 #Up
            16   10  11 1
            17   12  15 1
            18   14  17 1
            19   16  18 1
            20    1   2 2
            21    1   3 1
            22    9  21 1
            23    1   4 1
            24    2   5 1
            25    2   6 1
            26   21  22 2


entry: C11634
name: --- - Vellosimine
formula: C19H20N2O
kcf:
ATOM        22
            1   C8y C    15.9974  -14.1947
            2   C8y C    16.4281  -14.8012
            3   C8y C    15.2862  -14.4139
            4   C1x C    16.3096  -13.5165
            5   C1y C    17.1056  -14.6413
            6   N4x N    15.9913  -15.4008
            7   C8y C    15.2870  -15.1588
            8   C8x C    14.6425  -14.0417
            9   C1y C    18.1186  -12.4202
            10  C1y C    17.0476  -13.4497
            11  N1y N    17.4784  -14.0562
            12  C1x C    17.6956  -14.9735
            13  C8x C    14.6425  -15.5392
            14  C8x C    13.9961  -14.4139
            15  C1y C    18.1194  -14.3801
            16  C1x C    18.5053  -13.8928
            17  C8x C    13.9961  -15.1588
            18  C2y C    19.0903  -14.2692
            19  C2b C    19.8189  -14.4269
            20  C1a C    20.0387  -15.1499
            21  C4a C    18.7917  -12.0249
            22  O4a O    19.4664  -12.4101
BOND        26
            1     3   7 2
            2     3   8 1
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     7  13 1
            7     8  14 2
            8    15   9 1 #Up
            9    11  16 1
            10   13  17 2
            11   15  18 1
            12   18  19 2
            13   19  20 1
            14    6   7 1
            15   10   9 1 #Up
            16   10  11 1
            17   12  15 1
            18   14  17 1
            19   16  18 1
            20    9  21 1
            21    1   2 2
            22    1   3 1
            23    1   4 1
            24    2   5 1
            25    2   6 1
            26   21  22 2


entry: C11635
name: --- - 10-Deoxysarpagine - Sarpagan-17-ol
formula: C19H22N2O
kcf:
ATOM        22
            1   C8y C    15.9974  -15.4447
            2   C8y C    16.4281  -16.0512
            3   C8y C    15.2862  -15.6639
            4   C1x C    16.3096  -14.7666
            5   C1y C    17.1056  -15.8913
            6   N4x N    15.9913  -16.6508
            7   C8y C    15.2870  -16.4088
            8   C8x C    14.6425  -15.2918
            9   C1y C    18.1186  -13.6702
            10  C1y C    17.0476  -14.6998
            11  N1y N    17.4784  -15.3063
            12  C1x C    17.6956  -16.2235
            13  C8x C    14.6425  -16.7892
            14  C8x C    13.9961  -15.6639
            15  C1y C    18.1194  -15.6301
            16  C1x C    18.5053  -15.1429
            17  C8x C    13.9961  -16.4088
            18  C2y C    19.0903  -15.5192
            19  C2b C    19.8189  -15.6769
            20  C1a C    20.0387  -16.3999
            21  C1b C    18.7917  -13.2749
            22  O1a O    19.4664  -13.6602
BOND        26
            1     3   7 2
            2     3   8 1
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     7  13 1
            7     8  14 2
            8    15   9 1 #Up
            9    11  16 1
            10   13  17 2
            11   15  18 1
            12   18  19 2
            13   19  20 1
            14    6   7 1
            15   10   9 1 #Up
            16   10  11 1
            17   12  15 1
            18   14  17 1
            19   16  18 1
            20    9  21 1
            21    1   2 2
            22    1   3 1
            23    1   4 1
            24    2   5 1
            25    2   6 1
            26   21  22 1


entry: C11636
name: --- - 7-Deoxyloganate
formula: C16H24O9
kcf:
ATOM        25
            1   C1y C    16.3466  -13.6057
            2   C1y C    16.3466  -12.7888
            3   C1y C    17.0448  -14.0211
            4   C1y C    15.5682  -13.8569
            5   C2y C    17.0448  -12.3872
            6   C1x C    15.5717  -12.5445
            7   O2a O    17.0303  -15.2431
            8   O2x O    17.7535  -13.6057
            9   C1x C    15.0970  -13.1939
            10  C1a C    15.3129  -14.6214
            11  C2x C    17.7535  -12.7888
            12  C6a C    17.0414  -11.5814
            13  C1y C    16.2872  -15.8641
            14  O6a O    17.7431  -11.1797
            15  O6a O    16.3397  -11.1832
            16  O2x O    15.5820  -15.4667
            17  C1y C    16.2872  -16.6741
            18  C1y C    14.8837  -15.8717
            19  C1y C    15.5820  -17.0792
            20  O1a O    16.9889  -17.0792
            21  C1y C    14.8837  -16.6741
            22  C1b C    14.1889  -15.4667
            23  O1a O    15.5820  -17.8858
            24  O1a O    14.1889  -17.0792
            25  O1a O    13.5749  -15.9828
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1 #Down
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25    6   9 1
            26    8  11 1
            27   19  21 1


entry: C11637
name: --- - 3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate
formula: C24H38O4
kcf:
ATOM        28
            1   C1x C     1.9084  -13.0833
            2   C1y C     1.9084  -13.8916
            3   C1x C     2.6121  -14.2958
            4   C1x C     2.6121  -12.6750
            5   C1z C     3.3116  -13.0833
            6   C1y C     3.3080  -13.8916
            7   C2x C     4.0041  -14.2988
            8   C2x C     4.7078  -13.8977
            9   C1y C     4.0111  -12.6780
            10  C1y C     4.7078  -13.0911
            11  C1y C     4.7213  -11.4746
            12  C1x C     4.0179  -11.8719
            13  C1z C     5.4139  -11.8835
            14  C1y C     5.4040  -12.6872
            15  C1x C     6.7998  -12.7044
            16  C1x C     6.8098  -11.9008
            17  C1y C     6.1168  -11.4903
            18  C1c C     6.1268  -10.6820
            19  C1b C     6.8250  -10.2875
            20  C1b C     7.5209  -10.7000
            21  C6a C     8.2250  -10.3083
            22  O6a O     8.9167  -10.7208
            23  O6a O     8.2362   -9.5000
            24  C1a C     5.4295  -10.2699
            25  C1a C     5.4084  -11.0750
            26  O1a O     4.7167  -10.6625
            27  O1a O     1.2084  -14.2916
            28  C1a C     3.3042  -12.2708
BOND        31
            1     7   8 2
            2    13  14 1
            3    15  16 1
            4    16  17 1
            5    17  13 1
            6    14  15 1
            7     8  10 1
            8    17  18 1
            9     9   5 1
            10   18  19 1
            11    5   4 1
            12   19  20 1
            13    4   1 1
            14   20  21 1
            15   21  22 1
            16    1   2 1
            17   21  23 2
            18    9  10 1
            19   18  24 1 #Down
            20   10  14 1
            21   13  25 1 #Up
            22   13  11 1
            23   11  26 1 #Down
            24   11  12 1
            25    2  27 1 #Down
            26   12   9 1
            27    2   3 1
            28    5  28 1 #Up
            29    3   6 1
            30    5   6 1
            31    6   7 1


entry: C11638
name: --- - 3-Amino-2-oxopropyl phosphate - 1-Amino-3-(phosphohydroxy)propan-2-one
formula: C3H8NO5P
kcf:
ATOM        10
            1   N1a N     3.1583  -13.1416
            2   C1b C     3.8770  -12.7291
            3   C5a C     3.8770  -11.9000
            4   C1b C     4.5914  -11.4833
            5   O5a O     3.1583  -11.4833
            6   O2b O     5.3101  -11.9000
            7   P1b P     6.1375  -11.8958
            8   O1c O     6.9667  -11.8958
            9   O1c O     6.1333  -12.7250
            10  O3b O     6.1333  -11.0666
BOND        9
            1     2   3 1
            2     4   6 1
            3     1   2 1
            4     6   7 1
            5     3   4 1
            6     7   8 1
            7     7   9 1
            8     3   5 2
            9     7  10 2


entry: C11639
name: --- - Geniposide pentaacetate - Pentaacetyl geniposide
formula: C27H34O15
kcf:
ATOM        42
            1   C7a C     2.2040   -2.3931
            2   O7a O     2.2040   -1.5597
            3   C1a C     1.4815   -2.8101
            4   O7a O     2.9158   -2.7908
            5   C7a C     1.5549   -4.2064
            6   O7a O     2.2627   -4.6147
            7   O7a O     1.5549   -3.3897
            8   C1a C     0.8449   -4.6151
            9   O2a O     5.8116   -4.1211
            10  C1y C     5.1038   -4.6344
            11  O2x O     4.3956   -4.2133
            12  C1y C     5.0991   -5.4596
            13  C1y C     3.6800   -4.6262
            14  C1y C     4.3864   -5.8635
            15  O7a O     5.8049   -5.8653
            16  C1y C     3.6796   -5.4514
            17  C1b C     2.9773   -4.2180
            18  O7a O     4.3848   -6.6822
            19  O7a O     2.9681   -5.8559
            20  C7a C     6.5169   -6.2680
            21  O7a O     6.5181   -7.0868
            22  C1a C     7.2247   -5.8593
            23  C7a C     4.3872   -7.4977
            24  O7a O     3.6775   -7.9047
            25  C1a C     5.0905   -7.9044
            26  C7a C     2.2593   -6.2589
            27  O7a O     1.5583   -5.8486
            28  C1a C     2.2576   -7.0768
            29  C1y C     5.8044   -2.9564
            30  C1y C     5.0997   -2.5432
            31  C1y C     5.0997   -1.7281
            32  C2y C     4.3253   -2.7908
            33  C2y C     5.8044   -1.3226
            34  C1x C     4.3253   -1.4764
            35  O2x O     6.5134   -2.5467
            36  C2x C     3.8550   -2.1344
            37  C1b C     3.6247   -3.1998
            38  C2x C     6.5134   -1.7281
            39  C7a C     5.8044   -0.5042
            40  O7a O     6.5099   -0.0972
            41  O7a O     5.0997   -0.0945
            42  C1a C     7.2147   -0.5076
BOND        44
            1     1   3 1
            2     1   4 1
            3     1   2 2
            4    12  15 1 #Down
            5    23  25 1
            6    13  16 1
            7    13  17 1 #Up
            8    26  19 1
            9    26  27 2
            10   14  18 1 #Up
            11   26  28 1
            12   16  19 1 #Down
            13   29   9 1 #Up
            14   14  16 1
            15   17   6 1
            16   10   9 1 #Up
            17   10  11 1
            18   10  12 1
            19   11  13 1
            20    5   8 1
            21    5   6 1
            22   20  15 1
            23   20  21 2
            24    5   7 2
            25   20  22 1
            26   12  14 1
            27   23  18 1
            28   23  24 2
            29   30  31 1
            30   30  29 1
            31   30  32 1
            32   31  33 1
            33   31  34 1
            34   29  35 1
            35   32  36 2
            36   32  37 1
            37   33  38 2
            38   33  39 1
            39   37   4 1
            40   39  40 1
            41   39  41 2
            42   40  42 1
            43   34  36 1
            44   35  38 1


entry: C11640
name: --- - Patrinoside
formula: C21H34O11
kcf:
ATOM        32
            1   O2a O     6.9641   -5.3098
            2   C1y C     7.7791   -5.6850
            3   O2x O     7.7593   -6.5207
            4   C1y C     8.5111   -5.2790
            5   C1y C     8.4787   -6.9448
            6   C1y C     9.2190   -5.7127
            7   O1a O     8.5197   -4.4379
            8   C1y C     9.2064   -6.5428
            9   C1b C     8.4642   -7.7808
            10  O1a O     9.9510   -5.3031
            11  O1a O     9.9240   -6.9727
            12  O1a O     8.9515   -8.0791
            13  O7a O     6.2441   -9.0536
            14  C1y C     5.5288   -7.8016
            15  C1y C     5.5288   -6.9699
            16  C1y C     6.2461   -8.2231
            17  C1y C     4.7377   -8.0533
            18  C2y C     6.2461   -6.5560
            19  C1x C     4.7377   -6.7182
            20  O2x O     6.9676   -7.8051
            21  C1y C     4.2550   -7.3844
            22  C1b C     4.0163   -8.4748
            23  C2x C     6.9676   -6.9699
            24  C1b C     6.2461   -5.7209
            25  O1a O     3.2991   -8.0533
            26  O1a O     3.4175   -7.3836
            27  C7a C     6.9666   -9.4709
            28  C1b C     7.6932   -9.0493
            29  O7a O     6.9675  -10.3084
            30  C1c C     8.4164   -9.4693
            31  C1a C     9.1429   -9.0477
            32  C1a C     8.4173  -10.3068
BOND        34
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1 #Down
            6    14  15 1
            7    14  16 1
            8    14  17 1
            9    15  18 1
            10   15  19 1
            11   16  20 1
            12   17  21 1
            13   17  22 1 #Up
            14   18  23 2
            15   18  24 1
            16   22  25 1
            17   24   1 1
            18   19  21 1
            19   20  23 1
            20   16  13 1 #Up
            21    5   8 1
            22   21  26 1 #Up
            23    5   9 1 #Up
            24   13  27 1
            25    6  10 1 #Up
            26   27  28 1
            27    8  11 1 #Down
            28   27  29 2
            29    6   8 1
            30   28  30 1
            31    9  12 1
            32   30  31 1
            33    2   1 1 #Up
            34   30  32 1


entry: C11641
name: --- - 3',4'-Anhydrovinblastine
formula: C46H56N4O8
kcf:
ATOM        58
            1   C1z C     3.0754   -3.9826
            2   C1y C     3.7520   -3.5861
            3   C1y C     3.0789   -4.7626
            4   C8y C     1.7292   -3.9826
            5   C1x C     2.5747   -3.3371
            6   C1z C     4.4355   -3.9792
            7   N1y N     3.7451   -2.7957
            8   C1z C     3.7589   -5.1530
            9   N1y N     2.3988   -5.1530
            10  C8y C     1.7292   -4.7626
            11  C8x C     1.0533   -3.5964
            12  C1x C     2.9720   -2.7509
            13  C1y C     4.4424   -4.7661
            14  C2x C     5.1121   -3.5792
            15  C1b C     5.0914   -4.3592
            16  C1x C     4.4320   -2.3984
            17  C7a C     4.2941   -5.6875
            18  C1a C     2.0161   -5.8047
            19  C8x C     1.0533   -5.1565
            20  C8y C     0.3905   -3.9792
            21  O7a O     5.1017   -5.1454
            22  C2x C     5.1155   -2.7888
            23  C1a C     5.7534   -3.9758
            24  O7a O     4.2003   -6.4469
            25  O7a O     5.0355   -5.8599
            26  C8y C     0.3905   -4.7626
            27  C1z C    -1.5220   -2.1811
            28  C7a C     5.8638   -5.1385
            29  C1a C     3.5900   -6.8820
            30  O2a O    -0.2758   -5.1419
            31  C8y C    -2.1909   -1.7253
            32  C1x C    -0.7661   -1.7391
            33  C7a C    -1.7358   -2.9578
            34  C1a C     6.2439   -4.4661
            35  O7a O     6.2577   -5.7944
            36  C1a C    -0.9419   -4.7557
            37  C8y C    -2.1909   -0.9211
            38  N4x N    -2.8641   -2.1294
            39  C1y C    -0.7661   -0.9694
            40  O7a O    -2.5951   -3.2302
            41  O7a O    -1.2385   -3.5758
            42  C8y C    -3.5751   -0.9211
            43  C1x C    -2.6262   -0.2659
            44  C8y C    -3.5751   -1.7253
            45  C1x C    -1.4419   -0.6039
            46  C2x C    -0.0758   -0.4832
            47  C1a C    -3.1124   -4.0792
            48  C8x C    -4.2586   -0.5246
            49  C1x C    -2.1634    0.3245
            50  C8x C    -4.2586   -2.1294
            51  N1y N    -1.4419    0.1383
            52  C2y C    -0.0930    0.2003
            53  C8x C    -4.9042   -0.9211
            54  C8x C    -4.9042   -1.7253
            55  C1x C    -0.7695    0.5865
            56  C1b C     0.6199    0.6226
            57  C1a C     1.3442    0.2200
            58  O1a O     3.5542   -5.9000
BOND        66
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1
            5     3   8 1
            6     3   9 1
            7     4  10 2
            8     4  11 1
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    6  15 1 #Down
            13    7  16 1
            14    8  17 1 #Down
            15    9  18 1
            16   10  19 1
            17   11  20 2
            18   13  21 1 #Up
            19   14  22 2
            20   15  23 1
            21   17  24 1
            22   17  25 2
            23   19  26 2
            24   27  20 1 #Down
            25   21  28 1
            26   24  29 1
            27   26  30 1
            28   27  31 1
            29   27  32 1
            30   27  33 1 #Up
            31   28  34 1
            32   28  35 2
            33   30  36 1
            34   31  37 2
            35   31  38 1
            36   32  39 1
            37   33  40 1
            38   33  41 2
            39   37  42 1
            40   37  43 1
            41   38  44 1
            42   39  45 1 #Down
            43   39  46 1
            44   40  47 1
            45   42  48 1
            46   43  49 1
            47   44  50 1
            48   51  45 1 #Down
            49   46  52 2
            50   48  53 2
            51   50  54 2
            52   51  55 1
            53    7  12 1
            54    8  13 1
            55    9  10 1
            56   16  22 1
            57   20  26 1
            58   42  44 2
            59   49  51 1
            60   52  55 1
            61   53  54 1
            62   52  56 1
            63    1   2 1
            64   56  57 1
            65    1   3 1
            66    8  58 1 #Up


entry: C11642
name: --- - 19-Hydroxytabersonine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C1z C     0.4666   -0.8207
            2   C1y C     1.1668   -0.4137
            3   C2y C     0.4700   -1.6251
            4   C8y C    -0.9188   -0.8207
            5   C1x C    -0.0446   -0.1591
            6   C1z C     1.8706   -0.8172
            7   N1y N     1.1599    0.4012
            8   C2y C     1.1737   -2.0294
            9   N1x N    -0.2261   -2.0294
            10  C8y C    -0.9188   -1.6251
            11  C8x C    -1.6149   -0.4240
            12  C1x C     0.3624    0.4501
            13  C1x C     1.8775   -1.6286
            14  C2x C     2.5736   -0.4068
            15  C1c C     2.5529   -1.2112
            16  C1x C     1.8671    0.8124
            17  C8x C    -1.6149   -2.0329
            18  C8x C    -2.3007   -0.8207
            19  C2x C     2.5770    0.4081
            20  C1a C     3.2387   -0.8138
            21  C8x C    -2.3007   -1.6251
            22  C7a C     1.1709   -2.8458
            23  O7a O     1.8834   -3.2500
            24  O7a O     0.4584   -3.2500
            25  C1a C     1.8792   -4.0708
            26  O1a O     2.5535   -2.0362
BOND        30
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     3   8 2
            5     3   9 1
            6     4  10 2
            7     4  11 1
            8     5  12 1
            9     6  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13   10  17 1
            14   11  18 2
            15   14  19 2
            16   15  20 1
            17   17  21 2
            18    7  12 1
            19    8  13 1
            20    9  10 1
            21   16  19 1
            22   18  21 1
            23    8  22 1
            24    1   2 1
            25   22  23 1
            26    1   3 1
            27   22  24 2
            28    1   4 1
            29   23  25 1
            30   15  26 1


entry: C11643
name: --- - 16-Hydroxytabersonine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C1z C     2.2124   -1.6123
            2   C1y C     2.9126   -1.2053
            3   C2y C     2.2158   -2.4167
            4   C8y C     0.8270   -1.6123
            5   C1x C     1.7012   -0.9507
            6   C1z C     3.6164   -1.6088
            7   N1y N     2.9057   -0.3904
            8   C2y C     2.9195   -2.8210
            9   N1x N     1.5197   -2.8210
            10  C8y C     0.8270   -2.4167
            11  C8x C     0.1309   -1.2156
            12  C1x C     2.1082   -0.3415
            13  C1x C     3.6233   -2.4202
            14  C2x C     4.3194   -1.1984
            15  C1b C     4.2987   -2.0028
            16  C1x C     3.6129    0.0208
            17  C8x C     0.1309   -2.8245
            18  C8x C    -0.5549   -1.6123
            19  C2x C     4.3228   -0.3835
            20  C1a C     4.9845   -1.6054
            21  C8y C    -0.5549   -2.4167
            22  C7a C     2.9167   -3.6374
            23  O7a O     3.6292   -4.0416
            24  O7a O     2.2042   -4.0416
            25  C1a C     3.6250   -4.8624
            26  O1a O    -1.2720   -2.8246
BOND        30
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     3   8 2
            5     3   9 1
            6     4  10 2
            7     4  11 1
            8     5  12 1
            9     6  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13   10  17 1
            14   11  18 2
            15   14  19 2
            16   15  20 1
            17   17  21 2
            18    7  12 1
            19    8  13 1
            20    9  10 1
            21   16  19 1
            22   18  21 1
            23    8  22 1
            24    1   2 1
            25   22  23 1
            26    1   3 1
            27   22  24 2
            28    1   4 1
            29   23  25 1
            30   21  26 1


entry: C11644
name: --- - Lamiide
formula: C17H26O12
kcf:
ATOM        29
            1   O2a O     3.1738   -4.8356
            2   C1y C     2.4660   -5.3531
            3   O2x O     1.7620   -4.9361
            4   C1y C     2.4613   -6.1699
            5   C1y C     1.0547   -5.3449
            6   C1y C     1.7528   -6.5697
            7   O1a O     3.1754   -6.5798
            8   C1y C     1.0502   -6.1617
            9   C1b C     0.3479   -4.9325
            10  O1a O     1.7512   -7.3883
            11  O1a O     0.3387   -6.5662
            12  O1a O    -0.3556   -5.3382
            13  C1y C     2.4471   -3.4881
            14  C1z C     2.4540   -2.6731
            15  C1y C     3.1671   -3.8935
            16  C1z C     1.6734   -3.7322
            17  C2y C     3.1671   -2.2599
            18  C1x C     1.6803   -2.4185
            19  O1a O     2.4471   -1.8580
            20  O2x O     3.8650   -3.4916
            21  C1y C     1.1990   -3.0681
            22  C1a C     1.2129   -4.4947
            23  O1a O     0.7997   -3.9927
            24  C2x C     3.8650   -2.6731
            25  C7a C     3.1671   -1.4448
            26  O7a O     3.8684   -1.0394
            27  O7a O     2.4505   -1.0394
            28  C1a C     4.5732   -1.4448
            29  O1a O     0.3740   -3.0609
BOND        31
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   16  23 1 #Up
            23   17  24 2
            24   17  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   18  21 1
            29   20  24 1
            30   15   1 1 #Up
            31   21  29 1 #Up


entry: C11645
name: --- - Lamioside
formula: C18H28O11
kcf:
ATOM        29
            1   C7a C     0.5827   -4.3688
            2   O7a O     1.4864   -4.3691
            3   O7a O     0.1327   -3.5881
            4   C1a C     0.1310   -5.1485
            5   O2a O     3.8363   -5.2064
            6   C1y C     3.1368   -5.7197
            7   O2x O     2.4370   -5.3069
            8   C1y C     3.1321   -6.5282
            9   C1y C     1.7380   -5.7115
            10  C1y C     2.4278   -6.9238
            11  O1a O     3.8379   -6.9339
            12  C1y C     1.7335   -6.5200
            13  C1b C     1.0396   -5.3033
            14  O1a O     2.4262   -7.7341
            15  O1a O     1.0304   -6.9203
            16  O1a O     0.3402   -5.7048
            17  C1y C     3.1179   -3.8714
            18  C1z C     3.1248   -3.0647
            19  C1y C     3.8296   -4.2726
            20  C1z C     2.3526   -4.1155
            21  C2y C     3.8296   -2.6557
            22  C1y C     2.3595   -2.8143
            23  O1a O     3.1179   -2.2580
            24  O2x O     4.5192   -3.8749
            25  C1x C     1.8823   -3.4556
            26  C1a C     1.8962   -4.8697
            27  C2x C     4.5192   -3.0647
            28  C1a C     3.8296   -1.8489
            29  O1a O     2.1097   -2.0364
BOND        31
            1     1   4 1
            2     1   2 1
            3     8  10 1
            4     8  11 1 #Down
            5     9  12 1
            6     9  13 1 #Up
            7    10  14 1 #Up
            8    12  15 1 #Down
            9    10  12 1
            10   13  16 1
            11    6   5 1 #Up
            12    6   7 1
            13    6   8 1
            14    7   9 1
            15   17  18 1
            16   17  19 1
            17   17  20 1
            18   18  21 1
            19   18  22 1
            20   18  23 1 #Up
            21   19  24 1
            22   20  25 1
            23   20  26 1 #Down
            24   20   2 1 #Up
            25   21  27 2
            26   21  28 1
            27   22  25 1
            28   24  27 1
            29   19   5 1 #Up
            30    1   3 2
            31   22  29 1 #Up


entry: C11646
name: --- - Deoxyloganin tetraacetate
formula: C25H34O13
kcf:
ATOM        38
            1   C7a C    13.0494  -13.8753
            2   O7a O    13.7739  -14.2919
            3   O7a O    13.0494  -13.0419
            4   C1a C    12.3269  -14.2923
            5   O2a O    17.3436  -13.7900
            6   C1y C    16.6233  -14.3116
            7   O2x O    15.9151  -13.8947
            8   C1y C    16.6186  -15.1367
            9   C1y C    15.1994  -14.3034
            10  C1y C    15.9059  -15.5449
            11  O7a O    17.3452  -15.5550
            12  C1y C    15.1949  -15.1285
            13  C1b C    14.4885  -13.8911
            14  O7a O    15.9043  -16.3719
            15  O7a O    14.4793  -15.5414
            16  C7a C    18.0698  -15.9619
            17  O7a O    18.0710  -16.7931
            18  C1a C    18.7858  -15.5489
            19  C7a C    15.9067  -17.1999
            20  O7a O    15.1886  -17.6068
            21  C1a C    16.6183  -17.6107
            22  C7a C    13.7580  -15.9485
            23  O7a O    13.0444  -15.5340
            24  C1a C    13.7521  -16.7747
            25  C1y C    17.3614  -12.6377
            26  C1y C    16.6632  -12.2266
            27  C1y C    16.6632  -11.4138
            28  C1y C    15.8891  -12.4777
            29  C2y C    17.3614  -11.0123
            30  C1x C    15.8926  -11.1696
            31  O2x O    18.0659  -12.2266
            32  C1x C    15.4219  -11.8147
            33  C1a C    15.6420  -13.2380
            34  C2x C    18.0659  -11.4138
            35  C7a C    17.3580  -10.2063
            36  O7a O    18.0555   -9.8130
            37  O7a O    16.6563   -9.8165
            38  C1a C    18.7497  -10.2063
BOND        40
            1    19  20 2
            2     8  11 1 #Down
            3    19  21 1
            4     9  12 1
            5     9  13 1 #Up
            6    22  15 1
            7    22  23 2
            8    10  14 1 #Up
            9    22  24 1
            10   12  15 1 #Down
            11   25   5 1 #Up
            12   10  12 1
            13   13   2 1
            14    6   5 1 #Up
            15    6   7 1
            16    6   8 1
            17    7   9 1
            18    1   4 1
            19    1   2 1
            20   16  11 1
            21   16  17 2
            22    1   3 2
            23   16  18 1
            24    8  10 1
            25   19  14 1
            26   26  27 1
            27   26  25 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   25  31 1
            32   28  32 1
            33   28  33 1 #Up
            34   29  34 2
            35   29  35 1
            36   35  36 1
            37   35  37 2
            38   36  38 1
            39   30  32 1
            40   31  34 1


entry: C11647
name: --- - Deoxyloganic acid tetraacetate
formula: C24H32O13
kcf:
ATOM        37
            1   C7a C    13.0504  -15.4208
            2   O7a O    13.7750  -15.8375
            3   O7a O    13.0504  -14.5875
            4   C1a C    12.3279  -15.8379
            5   O2a O    17.3446  -15.3397
            6   C1y C    16.6243  -15.8614
            7   O2x O    15.9162  -15.4444
            8   C1y C    16.6196  -16.6866
            9   C1y C    15.2006  -15.8532
            10  C1y C    15.9070  -17.0947
            11  O7a O    17.3462  -17.1048
            12  C1y C    15.1961  -16.6784
            13  C1b C    14.4895  -15.4408
            14  O7a O    15.9054  -17.9216
            15  O7a O    14.4803  -17.0912
            16  C7a C    18.0709  -17.5116
            17  O7a O    18.0721  -18.3428
            18  C1a C    18.7869  -17.0988
            19  C7a C    15.9078  -18.7497
            20  O7a O    15.1897  -19.1567
            21  C1a C    16.6194  -19.1605
            22  C7a C    13.7590  -17.4983
            23  O7a O    13.0455  -17.0839
            24  C1a C    13.7532  -18.3245
            25  C1y C    17.3500  -14.2209
            26  C1y C    16.6507  -13.8057
            27  C1y C    16.6507  -12.9929
            28  C1y C    15.8766  -14.0568
            29  C2y C    17.3489  -12.5914
            30  C1x C    15.8801  -12.7487
            31  O2x O    18.0535  -13.8057
            32  C1x C    15.4095  -13.3938
            33  C1a C    15.6296  -14.8172
            34  C2x C    18.0535  -12.9929
            35  C6a C    17.3455  -11.7855
            36  O6a O    18.0431  -11.3921
            37  O6a O    16.6438  -11.3956
BOND        39
            1    19  14 1
            2    19  20 2
            3     8  11 1 #Down
            4    19  21 1
            5     9  12 1
            6     9  13 1 #Up
            7    22  15 1
            8    22  23 2
            9    10  14 1 #Up
            10   22  24 1
            11   12  15 1 #Down
            12   25   5 1 #Up
            13   10  12 1
            14   13   2 1
            15    6   5 1 #Up
            16    6   7 1
            17    6   8 1
            18    7   9 1
            19    1   4 1
            20    1   2 1
            21   16  11 1
            22   16  17 2
            23    1   3 2
            24   16  18 1
            25    8  10 1
            26   26  27 1
            27   26  25 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   25  31 1
            32   28  32 1
            33   28  33 1 #Up
            34   29  34 2
            35   29  35 1
            36   35  36 1
            37   35  37 2
            38   30  32 1
            39   31  34 1


entry: C11648
name: --- - 8-Epideoxyloganin
formula: C17H26O9
kcf:
ATOM        26
            1   O2a O     1.8108   -1.6786
            2   C1y C     0.9802   -2.3075
            3   O2x O     0.2747   -1.8928
            4   C1y C     0.9758   -3.1302
            5   C1y C    -0.4423   -2.2991
            6   C1y C     0.2600   -3.5347
            7   O1a O     1.6843   -3.5465
            8   C1y C    -0.4496   -3.1201
            9   C1b C    -1.1477   -1.8845
            10  O1a O     0.2557   -4.3574
            11  O1a O    -1.1624   -3.5264
            12  O1a O    -1.8567   -2.2878
            13  C1y C     1.1039   -0.4474
            14  C1y C     1.1039    0.3718
            15  C1y C     1.8128   -0.8606
            16  C1y C     0.3253   -0.6950
            17  C2y C     1.8128    0.7815
            18  C1x C     0.3253    0.6235
            19  O2x O     2.5218   -0.4509
            20  C1x C    -0.1491   -0.0344
            21  C2x C     2.5218    0.3718
            22  C7a C     1.8128    1.6041
            23  O7a O     2.5183    2.0069
            24  O7a O     1.1039    2.0138
            25  C1a C     3.2272    1.6007
            26  C1a C    -0.3917   -1.1000
BOND        28
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   18  20 1
            26   19  21 1
            27   15   1 1 #Up
            28   16  26 1 #Down


entry: C11649
name: --- - 8-Epideoxyloganic acid
formula: C16H24O9
kcf:
ATOM        25
            1   O2a O     1.8733   -2.2619
            2   C1y C     1.0427   -2.8908
            3   O2x O     0.3372   -2.4761
            4   C1y C     1.0383   -3.7135
            5   C1y C    -0.3798   -2.8824
            6   C1y C     0.3225   -4.1180
            7   O1a O     1.7468   -4.1298
            8   C1y C    -0.3871   -3.7034
            9   C1b C    -1.0852   -2.4678
            10  O1a O     0.3182   -4.9407
            11  O1a O    -1.0999   -4.1097
            12  O1a O    -1.7942   -2.8711
            13  C1y C     1.1664   -1.0307
            14  C1y C     1.1664   -0.2115
            15  C1y C     1.8753   -1.4439
            16  C1y C     0.3878   -1.2783
            17  C2y C     1.8753    0.1982
            18  C1x C     0.3878    0.0402
            19  O2x O     2.5843   -1.0342
            20  C1x C    -0.0866   -0.6177
            21  C2x C     2.5843   -0.2115
            22  C6a C     1.8753    1.0208
            23  O6a O     2.5808    1.4236
            24  O6a O     1.1664    1.4305
            25  C1a C    -0.3292   -1.6833
BOND        27
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   22  23 1
            23   22  24 2
            24   18  20 1
            25   19  21 1
            26   15   1 1 #Up
            27   16  25 1 #Down


entry: C11650
name: --- - 8-Epideoxyloganin tetraacetate
formula: C25H34O13
kcf:
ATOM        38
            1   C7a C    13.0549  -14.5897
            2   O7a O    13.7794  -15.0064
            3   O7a O    13.0549  -13.7564
            4   C1a C    12.3282  -15.0068
            5   O2a O    17.3449  -14.5086
            6   C1y C    16.6288  -15.0344
            7   O2x O    15.9206  -14.6133
            8   C1y C    16.6241  -15.8596
            9   C1y C    15.2050  -15.0262
            10  C1y C    15.9114  -16.2635
            11  O7a O    17.3465  -16.2736
            12  C1y C    15.2005  -15.8514
            13  C1b C    14.4940  -14.6097
            14  O7a O    15.9098  -17.0905
            15  O7a O    14.4848  -16.2600
            16  C7a C    18.0711  -16.6847
            17  O7a O    18.0723  -17.5159
            18  C1a C    18.7913  -16.2676
            19  C7a C    15.9122  -17.9186
            20  O7a O    15.1942  -18.3297
            21  C1a C    16.6239  -18.3336
            22  C7a C    13.7634  -16.6714
            23  O7a O    13.0500  -16.2527
            24  C1a C    13.7576  -17.4976
            25  C1y C    17.3377  -13.6189
            26  C1y C    16.6331  -13.2057
            27  C1y C    16.6331  -12.3906
            28  C1y C    15.8586  -13.4575
            29  C2y C    17.3377  -11.9851
            30  C1x C    15.8586  -12.1431
            31  O2x O    18.0468  -13.2092
            32  C1x C    15.3884  -12.7969
            33  C2x C    18.0468  -12.3906
            34  C7a C    17.3377  -11.1667
            35  O7a O    18.0433  -10.7639
            36  O7a O    16.6331  -10.7570
            37  C1a C    18.7480  -11.1701
            38  C1a C    15.1500  -13.8583
BOND        40
            1    19  20 2
            2     8  11 1 #Down
            3    19  21 1
            4     9  12 1
            5     9  13 1 #Up
            6    22  15 1
            7    22  23 2
            8    10  14 1 #Up
            9    22  24 1
            10   12  15 1 #Down
            11   25   5 1 #Up
            12   10  12 1
            13   13   2 1
            14    6   5 1 #Up
            15    6   7 1
            16    6   8 1
            17    7   9 1
            18    1   4 1
            19    1   2 1
            20   16  11 1
            21   16  17 2
            22    1   3 2
            23   16  18 1
            24    8  10 1
            25   26  27 1
            26   26  25 1
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   25  31 1
            31   28  32 1
            32   29  33 2
            33   29  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   30  32 1
            38   31  33 1
            39   19  14 1
            40   28  38 1 #Down


entry: C11651
name: --- - 8-Epiiridodial
formula: C10H16O2
kcf:
ATOM        12
            1   O1a O     6.5488   -6.5814
            2   C1y C     5.8179   -5.2256
            3   C1y C     5.8248   -4.4064
            4   C1y C     6.5421   -5.6352
            5   C1y C     5.0400   -5.4739
            6   C2y C     6.5421   -3.9932
            7   C1x C     5.0469   -4.1518
            8   O2x O     7.2441   -5.2291
            9   C1x C     4.5656   -4.8056
            10  C2x C     7.2441   -4.4064
            11  C1a C     6.5421   -3.1740
            12  C1a C     4.7786   -6.2605
BOND        13
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 2
            9     6  11 1
            10    7   9 1
            11    8  10 1
            12    4   1 1 #Up
            13    5  12 1 #Down


entry: C11652
name: --- - 8-Epiiridotrial glucoside - Boschnaloside
formula: C16H24O8
kcf:
ATOM        24
            1   O2a O     1.6233   -1.2619
            2   C1y C     0.7927   -1.8908
            3   O2x O     0.0872   -1.4761
            4   C1y C     0.7883   -2.7135
            5   C1y C    -0.6298   -1.8824
            6   C1y C     0.0725   -3.1180
            7   O1a O     1.4968   -3.1298
            8   C1y C    -0.6371   -2.7034
            9   C1b C    -1.3352   -1.4678
            10  O1a O     0.0682   -3.9407
            11  O1a O    -1.3499   -3.1097
            12  O1a O    -2.0442   -1.8711
            13  C1y C     0.9164   -0.0307
            14  C1y C     0.9164    0.7885
            15  C1y C     1.6253   -0.4439
            16  C1y C     0.1378   -0.2783
            17  C2y C     1.6253    1.1982
            18  C1x C     0.1378    1.0402
            19  O2x O     2.3343   -0.0342
            20  C1x C    -0.3366    0.3823
            21  C1a C    -0.5711   -0.6914
            22  C2x C     2.3343    0.7885
            23  C4a C     1.6253    2.0208
            24  O4a O     0.9164    2.4305
BOND        26
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   17  23 1
            23   23  24 2
            24   18  20 1
            25   19  22 1
            26   15   1 1 #Up


entry: C11653
name: --- - Iridotrial glucoside
formula: C16H24O8
kcf:
ATOM        24
            1   O2a O     1.2483   -2.6369
            2   C1y C     0.4177   -3.2658
            3   O2x O    -0.2878   -2.8511
            4   C1y C     0.4133   -4.0885
            5   C1y C    -1.0048   -3.2574
            6   C1y C    -0.3025   -4.4930
            7   O1a O     1.1218   -4.5048
            8   C1y C    -1.0121   -4.0784
            9   C1b C    -1.7102   -2.8428
            10  O1a O    -0.3068   -5.3157
            11  O1a O    -1.7249   -4.4847
            12  O1a O    -2.4192   -3.2461
            13  C1y C     0.5414   -1.4057
            14  C1y C     0.5414   -0.5865
            15  C1y C     1.2503   -1.8189
            16  C1y C    -0.2372   -1.6533
            17  C2y C     1.2503   -0.1768
            18  C1x C    -0.2372   -0.3348
            19  O2x O     1.9593   -1.4092
            20  C1x C    -0.7116   -0.9927
            21  C2x C     1.9593   -0.5865
            22  C4a C     1.2503    0.6458
            23  O4a O     0.5414    1.0555
            24  C1a C    -0.9542   -2.0583
BOND        26
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   22  23 2
            23   18  20 1
            24   19  21 1
            25   15   1 1 #Up
            26   16  24 1 #Up


entry: C11654
name: --- - Tarennoside
formula: C16H22O9
kcf:
ATOM        25
            1   O2a O    -0.5059   -2.0536
            2   C1y C    -1.3365   -2.6825
            3   O2x O    -2.0420   -2.2678
            4   C1y C    -1.3409   -3.5052
            5   C1y C    -2.7590   -2.6741
            6   C1y C    -2.0567   -3.9097
            7   O1a O    -0.6324   -3.9215
            8   C1y C    -2.7663   -3.4951
            9   C1b C    -3.4644   -2.2595
            10  O1a O    -2.0610   -4.7324
            11  O1a O    -3.4791   -3.9014
            12  O1a O    -4.1734   -2.6628
            13  C1y C    -1.2128   -0.8224
            14  C1y C    -1.2128   -0.0032
            15  C1y C    -0.5039   -1.2356
            16  C2y C    -1.9914   -1.0700
            17  C2y C    -0.5039    0.4065
            18  C1x C    -1.9914    0.2485
            19  O2x O     0.2051   -0.8259
            20  C2x C    -2.4658   -0.4094
            21  C1b C    -2.7003   -1.4831
            22  C2x C     0.2051   -0.0032
            23  C4a C    -0.5039    1.2291
            24  O1a O    -3.4092   -1.0700
            25  O4a O    -1.2128    1.6388
BOND        27
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 2
            22   17  23 1
            23   21  24 1
            24   23  25 2
            25   18  20 1
            26   19  22 1
            27   15   1 1 #Up


entry: C11655
name: --- - Asperuloside tetraacetate
formula: C26H30O15
kcf:
ATOM        41
            1   C7a C     3.8319   -4.0507
            2   O7a O     3.8319   -3.2048
            3   C1a C     3.0969   -4.4760
            4   O7a O     4.5562   -4.4568
            5   C1b C     5.2734   -4.8699
            6   C2y C     5.9862   -4.4534
            7   C7a C     3.1141   -5.8689
            8   O7a O     3.8345   -6.2856
            9   O7a O     3.1141   -5.0398
            10  C1a C     2.3958   -6.2859
            11  O2a O     7.3958   -5.7794
            12  C1y C     6.6880   -6.3053
            13  O2x O     5.9841   -5.8841
            14  C1y C     6.6833   -7.1263
            15  C1y C     5.2684   -6.2971
            16  C1y C     5.9749   -7.5261
            17  O7a O     7.3974   -7.5362
            18  C1y C     5.2639   -7.1181
            19  C1b C     4.5616   -5.8805
            20  O7a O     5.9733   -8.3488
            21  O7a O     4.5524   -7.5226
            22  C7a C     8.1221   -7.9471
            23  O7a O     8.1233   -8.7742
            24  C1a C     8.8339   -7.5302
            25  C7a C     5.9756   -9.1728
            26  O7a O     5.2576   -9.5839
            27  C1a C     6.6831   -9.5878
            28  C7a C     3.8311   -7.9338
            29  O7a O     3.1217   -7.5153
            30  C1a C     3.8252   -8.7559
            31  C1y C     7.4210   -4.5961
            32  C1y C     6.7440   -4.2059
            33  C1y C     6.7440   -3.4109
            34  C1y C     5.9897   -3.1641
            35  C2y C     7.4210   -3.0130
            36  O2x O     8.1071   -4.2059
            37  C2x C     5.5126   -3.8012
            38  O7x O     6.1916   -2.3890
            39  C7x C     7.2128   -2.2457
            40  C2x C     8.1071   -3.4143
            41  O7x O     7.6513   -1.5837
BOND        44
            1     1   3 1
            2     6   5 1
            3     5   4 1
            4     1   4 1
            5     1   2 2
            6    25  20 1
            7    25  26 2
            8    25  27 1
            9     7   8 1
            10   14  16 1
            11   28  21 1
            12   28  29 2
            13   14  17 1 #Down
            14   28  30 1
            15   15  18 1
            16   15  19 1 #Up
            17   16  20 1 #Up
            18   18  21 1 #Down
            19   16  18 1
            20   19   8 1
            21   12  11 1 #Up
            22   12  13 1
            23   12  14 1
            24   13  15 1
            25    7   9 2
            26   22  17 1
            27   22  23 2
            28    7  10 1
            29   22  24 1
            30   32  33 1
            31   32  31 1
            32   32   6 1
            33   33  34 1
            34   33  35 1
            35   31  36 1
            36    6  37 2
            37   38  34 1
            38   35  39 1
            39   35  40 2
            40   39  41 2
            41   34  37 1
            42   36  40 1
            43   38  39 1
            44   31  11 1 #Up


entry: C11656
name: --- - 8-Epiiridodial glucoside
formula: C16H26O7
kcf:
ATOM        23
            1   O2a O     2.8774  -10.4827
            2   C1y C     2.0468  -11.1116
            3   O2x O     1.3413  -10.6969
            4   C1y C     2.0424  -11.9343
            5   C1y C     0.6243  -11.1032
            6   C1y C     1.3266  -12.3388
            7   O1a O     2.7509  -12.3506
            8   C1y C     0.6170  -11.9242
            9   C1b C    -0.0811  -10.6886
            10  O1a O     1.3223  -13.1615
            11  O1a O    -0.0958  -12.3305
            12  O1a O    -0.7901  -11.0919
            13  C1y C     2.1705   -9.2515
            14  C1y C     2.1705   -8.4323
            15  C1y C     2.8794   -9.6647
            16  C1y C     1.3919   -9.4991
            17  C2y C     2.8794   -8.0226
            18  C1x C     1.3919   -8.1806
            19  O2x O     3.5884   -9.2550
            20  C1x C     0.9175   -8.8385
            21  C1a C     0.6830   -9.9122
            22  C2x C     3.5884   -8.4323
            23  C1a C     2.8794   -7.2000
BOND        25
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   17  23 1
            23   18  20 1
            24   19  22 1
            25   15   1 1 #Up


entry: C11657
name: --- - Iridodial glucoside tetraacetate
formula: C24H34O11
kcf:
ATOM        35
            1   C7a C    13.0549  -13.9272
            2   O7a O    13.7794  -14.3439
            3   O7a O    13.0549  -13.0939
            4   C1a C    12.3281  -14.3442
            5   O2a O    17.3449  -13.8503
            6   C1y C    16.6288  -14.3720
            7   O2x O    15.9206  -13.9508
            8   C1y C    16.6241  -15.1971
            9   C1y C    15.2050  -14.3638
            10  C1y C    15.9114  -15.6011
            11  O7a O    17.3465  -15.6112
            12  C1y C    15.2005  -15.1889
            13  C1b C    14.4940  -13.9472
            14  O7a O    15.9098  -16.4280
            15  O7a O    14.4848  -15.5976
            16  C7a C    18.0711  -16.0221
            17  O7a O    18.0723  -16.8534
            18  C1a C    18.7913  -15.6051
            19  C7a C    15.9122  -17.2561
            20  O7a O    15.1941  -17.6672
            21  C1a C    16.6238  -17.6711
            22  C7a C    13.7635  -16.0088
            23  O7a O    13.0499  -15.5902
            24  C1a C    13.7576  -16.8351
            25  C1y C    17.3378  -12.9564
            26  C1y C    16.6330  -12.5432
            27  C1y C    16.6330  -11.7282
            28  C1y C    15.8586  -12.7866
            29  C2y C    17.3378  -11.3227
            30  C1x C    15.8586  -11.4807
            31  O2x O    18.0468  -12.5467
            32  C1x C    15.3884  -12.1343
            33  C2x C    18.0468  -11.7282
            34  C1a C    17.3378  -10.5042
            35  C1a C    15.1500  -13.1916
BOND        37
            1     8  10 1
            2    19  14 1
            3    19  20 2
            4     8  11 1 #Down
            5    19  21 1
            6     9  12 1
            7     9  13 1 #Up
            8    22  15 1
            9    22  23 2
            10   10  14 1 #Up
            11   22  24 1
            12   12  15 1 #Down
            13   25   5 1 #Up
            14   10  12 1
            15   13   2 1
            16    6   5 1 #Up
            17    6   7 1
            18    6   8 1
            19    7   9 1
            20    1   4 1
            21    1   2 1
            22   16  11 1
            23   16  17 2
            24    1   3 2
            25   26  27 1
            26   26  25 1
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   25  31 1
            31   28  32 1
            32   29  33 2
            33   29  34 1
            34   30  32 1
            35   31  33 1
            36   16  18 1
            37   28  35 1 #Up


entry: C11658
name: --- - 8-Epiiridodial glucoside tetraacetate
formula: C24H34O11
kcf:
ATOM        35
            1   C7a C    13.0546  -13.5125
            2   O7a O    13.7792  -13.9291
            3   O7a O    13.0546  -12.6791
            4   C1a C    12.3279  -13.9295
            5   O2a O    17.3446  -13.4356
            6   C1y C    16.6285  -13.9572
            7   O2x O    15.9204  -13.5361
            8   C1y C    16.6238  -14.7824
            9   C1y C    15.2047  -13.9490
            10  C1y C    15.9112  -15.1863
            11  O7a O    17.3462  -15.1964
            12  C1y C    15.2002  -14.7742
            13  C1b C    14.4938  -13.5325
            14  O7a O    15.9096  -16.0133
            15  O7a O    14.4846  -15.1828
            16  C7a C    18.0709  -15.6074
            17  O7a O    18.0721  -16.4387
            18  C1a C    18.7910  -15.1904
            19  C7a C    15.9120  -16.8413
            20  O7a O    15.1938  -17.2525
            21  C1a C    16.6235  -17.2564
            22  C7a C    13.7632  -15.5941
            23  O7a O    13.0496  -15.1755
            24  C1a C    13.7573  -16.4204
            25  C1y C    17.3375  -12.5417
            26  C1y C    16.6330  -12.1266
            27  C1y C    16.6330  -11.3115
            28  C1y C    15.8586  -12.3700
            29  C2y C    17.3378  -10.9060
            30  C1x C    15.8586  -11.0640
            31  O2x O    18.0467  -12.1301
            32  C1x C    15.3883  -11.7177
            33  C1a C    15.1580  -12.7830
            34  C2x C    18.0467  -11.3115
            35  C1a C    17.3378  -10.0875
BOND        37
            1     8  10 1
            2    19  14 1
            3    19  20 2
            4     8  11 1 #Down
            5    19  21 1
            6     9  12 1
            7     9  13 1 #Up
            8    22  15 1
            9    22  23 2
            10   10  14 1 #Up
            11   22  24 1
            12   12  15 1 #Down
            13   25   5 1 #Up
            14   10  12 1
            15   13   2 1
            16    6   5 1 #Up
            17    6   7 1
            18    6   8 1
            19    7   9 1
            20    1   4 1
            21    1   2 1
            22   16  11 1
            23   16  17 2
            24    1   3 2
            25   16  18 1
            26   26  27 1
            27   26  25 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   25  31 1
            32   28  32 1
            33   28  33 1 #Down
            34   29  34 2
            35   29  35 1
            36   30  32 1
            37   31  34 1


entry: C11659
name: --- - 10-Hydroxyloganin
formula: C17H26O11
kcf:
ATOM        28
            1   O2a O     4.7316   -5.1827
            2   C1y C     3.9010   -5.8116
            3   O2x O     3.1955   -5.3969
            4   C1y C     3.8966   -6.6343
            5   C1y C     2.4785   -5.8032
            6   C1y C     3.1808   -7.0388
            7   O1a O     4.6051   -7.0506
            8   C1y C     2.4712   -6.6242
            9   C1b C     1.7731   -5.3886
            10  O1a O     3.1765   -7.8615
            11  O1a O     1.7584   -7.0305
            12  O1a O     1.0641   -5.7919
            13  C1y C     4.0247   -3.9515
            14  C1y C     4.0247   -3.1323
            15  C1y C     4.7336   -4.3647
            16  C1y C     3.2461   -4.1991
            17  C2y C     4.7336   -2.7226
            18  C1x C     3.2461   -2.8806
            19  O2x O     5.4426   -3.9550
            20  C1y C     2.7717   -3.5385
            21  C2x C     5.4426   -3.1323
            22  C7a C     4.7336   -1.9000
            23  O1a O     1.8283   -4.1991
            24  O7a O     5.4391   -1.4972
            25  O7a O     4.0247   -1.4903
            26  C1a C     6.1480   -1.9034
            27  O1a O     1.9467   -3.5377
            28  C1b C     2.5292   -4.6042
BOND        30
            1     4   7 1 #Down
            2     5   8 1
            3     5   9 1 #Up
            4     6  10 1 #Up
            5     8  11 1 #Down
            6     6   8 1
            7     9  12 1
            8     2   1 1 #Up
            9     2   3 1
            10    2   4 1
            11    3   5 1
            12   13  14 1
            13   13  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 1
            19   17  21 2
            20   17  22 1
            21   28  23 1
            22   22  24 1
            23   22  25 2
            24   24  26 1
            25   18  20 1
            26   19  21 1
            27   15   1 1 #Up
            28   20  27 1 #Up
            29    4   6 1
            30   16  28 1 #Up


entry: C11660
name: --- - 10-Hydroxymorroniside
formula: C17H26O12
kcf:
ATOM        29
            1   O2a O     3.6066   -5.9744
            2   C1y C     2.7760   -6.6033
            3   O2x O     2.0705   -6.1886
            4   C1y C     2.7716   -7.4260
            5   C1y C     1.3535   -6.5949
            6   C1y C     2.0558   -7.8305
            7   O1a O     3.4801   -7.8423
            8   C1y C     1.3462   -7.4159
            9   C1b C     0.6481   -6.1803
            10  O1a O     2.0515   -8.6532
            11  O1a O     0.6334   -7.8222
            12  O1a O    -0.0609   -6.5836
            13  C1y C     3.6086   -5.1564
            14  C2y C     3.6086   -3.5143
            15  O2x O     4.3176   -4.7467
            16  C2x C     4.3176   -3.9240
            17  C7a C     3.6086   -2.6917
            18  O7a O     4.3141   -2.2889
            19  O7a O     2.8997   -2.2820
            20  C1a C     5.0230   -2.6951
            21  C1y C     2.9039   -4.7449
            22  C1y C     2.8997   -3.9240
            23  C1x C     2.1867   -3.5172
            24  C1y C     1.4779   -3.9313
            25  O2x O     1.4822   -4.7522
            26  C1y C     2.1952   -5.1590
            27  C1b C     1.4750   -5.5667
            28  O1a O     0.7613   -3.5225
            29  O1a O     0.7640   -5.1481
BOND        31
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5    21  13 1
            6    22  14 1
            7    13  15 1
            8    14  16 2
            9    14  17 1
            10   17  18 1
            11   17  19 2
            12   18  20 1
            13   15  16 1
            14   13   1 1 #Up
            15    4   6 1
            16    4   7 1 #Down
            17    5   8 1
            18    5   9 1 #Up
            19    6  10 1 #Up
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  21 1
            26    8  11 1 #Down
            27   26  27 1 #Down
            28    6   8 1
            29   24  28 1 #Either
            30    9  12 1
            31   27  29 1


entry: C11661
name: --- - 7-Epiloganic acid
formula: C16H24O10
kcf:
ATOM        26
            1   O2a O     5.8941  -12.6077
            2   C1y C     5.0635  -13.2366
            3   O2x O     4.3580  -12.8219
            4   C1y C     5.0591  -14.0593
            5   C1y C     3.6410  -13.2282
            6   C1y C     4.3433  -14.4638
            7   O1a O     5.7676  -14.4756
            8   C1y C     3.6337  -14.0492
            9   C1b C     2.9356  -12.8136
            10  O1a O     4.3390  -15.2865
            11  O1a O     2.9209  -14.4555
            12  O1a O     2.2266  -13.2169
            13  C1y C     5.1872  -11.3765
            14  C1y C     5.1872  -10.5573
            15  C1y C     5.8961  -11.7897
            16  C1y C     4.4086  -11.6241
            17  C2y C     5.8961  -10.1476
            18  C1x C     4.4086  -10.3056
            19  O2x O     6.6051  -11.3800
            20  C1y C     3.9342  -10.9635
            21  C1a C     3.6997  -12.0372
            22  C2x C     6.6051  -10.5573
            23  C6a C     5.8961   -9.3250
            24  O6a O     6.6016   -8.9222
            25  O6a O     5.1872   -8.9153
            26  O1a O     3.1092  -10.9627
BOND        28
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 2
            22   17  23 1
            23   23  24 1
            24   23  25 2
            25   18  20 1
            26   19  22 1
            27   15   1 1 #Up
            28   20  26 1 #Down


entry: C11662
name: --- - 7-Epiloganin tetraacetate
formula: C25H34O14
kcf:
ATOM        39
            1   C7a C    13.0463  -14.5750
            2   O7a O    13.7750  -14.9959
            3   O7a O    13.0463  -13.7375
            4   C1a C    12.3196  -14.9962
            5   O2a O    17.3572  -14.4980
            6   C1y C    16.6327  -15.0239
            7   O2x O    15.9203  -14.5985
            8   C1y C    16.6280  -15.8532
            9   C1y C    15.2047  -15.0198
            10  C1y C    15.9111  -16.2572
            11  O7a O    17.3588  -16.2673
            12  C1y C    15.2002  -15.8492
            13  C1b C    14.4896  -14.5949
            14  O7a O    15.9095  -17.0882
            15  O7a O    14.4804  -16.2537
            16  C7a C    18.0875  -16.6824
            17  O7a O    18.0887  -17.5179
            18  C1a C    18.8077  -16.2612
            19  C7a C    15.9119  -17.9206
            20  O7a O    15.1939  -18.3358
            21  C1a C    16.6278  -18.3397
            22  C7a C    13.7548  -16.6733
            23  O7a O    13.0372  -16.2463
            24  C1a C    13.7490  -17.4996
            25  C1y C    17.3500  -13.6000
            26  C1y C    16.6466  -13.1808
            27  C1y C    16.6466  -12.3637
            28  C1y C    15.8682  -13.4319
            29  C2y C    17.3490  -11.9622
            30  C1x C    15.8717  -12.1195
            31  O2x O    18.0576  -13.1808
            32  C1y C    15.4011  -12.7689
            33  C2x C    18.0576  -12.3637
            34  C7a C    17.3456  -11.1522
            35  O7a O    18.0472  -10.7547
            36  O7a O    16.6397  -10.7582
            37  C1a C    18.7455  -11.1522
            38  O1a O    14.5762  -12.7634
            39  C1a C    15.4542  -14.1458
BOND        41
            1     8  11 1 #Down
            2    19  21 1
            3     9  12 1
            4     9  13 1 #Up
            5    22  15 1
            6    22  23 2
            7    10  14 1 #Up
            8    22  24 1
            9    12  15 1 #Down
            10   25   5 1 #Up
            11   10  12 1
            12   13   2 1
            13    6   5 1 #Up
            14    6   7 1
            15    6   8 1
            16    7   9 1
            17    1   4 1
            18    1   2 1
            19   16  11 1
            20   16  17 2
            21    1   3 2
            22   16  18 1
            23    8  10 1
            24   26  27 1
            25   26  25 1
            26   26  28 1
            27   27  29 1
            28   27  30 1
            29   25  31 1
            30   28  32 1
            31   29  33 2
            32   29  34 1
            33   34  35 1
            34   34  36 2
            35   35  37 1
            36   30  32 1
            37   31  33 1
            38   19  14 1
            39   32  38 1 #Down
            40   19  20 2
            41   28  39 1 #Up


entry: C11663
name: --- - Loganin pentaacetate
formula: C27H36O15
kcf:
ATOM        42
            1   C7a C    14.2638  -11.2811
            2   O7a O    14.6760  -10.5693
            3   C1a C    13.4259  -11.2768
            4   O7a O    14.6792  -11.9792
            5   C7a C    13.1494  -13.7419
            6   O7a O    13.8781  -14.1627
            7   O7a O    13.1494  -12.9044
            8   C1a C    12.4227  -14.1631
            9   O2a O    17.4602  -13.6650
            10  C1y C    16.7358  -14.1908
            11  O2x O    16.0235  -13.7655
            12  C1y C    16.7311  -15.0200
            13  C1y C    15.3079  -14.1868
            14  C1y C    16.0143  -15.4240
            15  O7a O    17.4618  -15.4341
            16  C1y C    15.3034  -15.0160
            17  C1b C    14.5927  -13.7619
            18  O7a O    16.0127  -16.2552
            19  O7a O    14.5835  -15.4205
            20  C7a C    18.1907  -15.8493
            21  O7a O    18.1919  -16.6847
            22  C1a C    18.9108  -15.4281
            23  C7a C    16.0151  -17.0874
            24  O7a O    15.2970  -17.5026
            25  C1a C    16.7308  -17.5065
            26  C7a C    13.8580  -15.8401
            27  O7a O    13.1403  -15.4132
            28  C1a C    13.8521  -16.6664
            29  C1y C    17.4531  -12.7668
            30  C1y C    16.7507  -12.3516
            31  C1y C    16.7507  -11.5346
            32  C1y C    15.9725  -12.6026
            33  C2y C    17.4531  -11.1331
            34  C1x C    15.9760  -11.2904
            35  O2x O    18.1619  -12.3516
            36  C1y C    15.5054  -11.9397
            37  C2x C    18.1619  -11.5346
            38  C7a C    17.4497  -10.3229
            39  O7a O    18.1515   -9.9255
            40  O7a O    16.7438   -9.9290
            41  C1a C    18.8497  -10.3229
            42  C1a C    15.5584  -13.3166
BOND        44
            1     1   3 1
            2     1   4 1
            3     1   2 2
            4    12  15 1 #Down
            5    23  25 1
            6    13  16 1
            7    13  17 1 #Up
            8    26  19 1
            9    26  27 2
            10   14  18 1 #Up
            11   26  28 1
            12   16  19 1 #Down
            13   29   9 1 #Up
            14   14  16 1
            15   17   6 1
            16   10   9 1 #Up
            17   10  11 1
            18   10  12 1
            19   11  13 1
            20    5   8 1
            21    5   6 1
            22   20  15 1
            23   20  21 2
            24    5   7 2
            25   20  22 1
            26   12  14 1
            27   30  31 1
            28   30  29 1
            29   30  32 1
            30   31  33 1
            31   31  34 1
            32   29  35 1
            33   32  36 1
            34   33  37 2
            35   33  38 1
            36   38  39 1
            37   38  40 2
            38   39  41 1
            39   34  36 1
            40   35  37 1
            41   23  18 1
            42   36   4 1 #Up
            43   23  24 2
            44   32  42 1 #Up


entry: C11664
name: --- - 10-Deoxygeniposide tetraacetate
formula: C25H32O13
kcf:
ATOM        38
            1   C7a C    13.0494  -15.3002
            2   O7a O    13.7781  -15.7211
            3   O7a O    13.0494  -14.4628
            4   C1a C    12.3227  -15.7215
            5   O2a O    17.3519  -15.2233
            6   C1y C    16.6358  -15.7491
            7   O2x O    15.9234  -15.3238
            8   C1y C    16.6311  -16.5784
            9   C1y C    15.1995  -15.7409
            10  C1y C    15.9142  -16.9824
            11  O7a O    17.3535  -16.9925
            12  C1y C    15.1950  -16.5702
            13  C1b C    14.4843  -15.3202
            14  O7a O    15.9126  -17.8135
            15  O7a O    14.4751  -16.9789
            16  C7a C    18.0823  -17.4077
            17  O7a O    18.0835  -18.2430
            18  C1a C    18.8067  -16.9864
            19  C7a C    15.9150  -18.6458
            20  O7a O    15.1886  -19.0610
            21  C1a C    16.6308  -19.0649
            22  C7a C    13.7538  -17.3943
            23  O7a O    13.0361  -16.9715
            24  C1a C    13.7480  -18.2247
            25  C1y C    17.3448  -14.3252
            26  C1y C    16.6507  -13.9099
            27  C1y C    16.6507  -13.0929
            28  C2y C    15.8724  -14.1610
            29  C2y C    17.3448  -12.6914
            30  C1x C    15.8759  -12.8487
            31  O2x O    18.0576  -13.9099
            32  C2x C    15.4011  -13.4981
            33  C1a C    15.4254  -14.8464
            34  C2x C    18.0576  -13.0929
            35  C7a C    17.3414  -11.8813
            36  O7a O    18.0472  -11.4838
            37  O7a O    16.6438  -11.4873
            38  C1a C    18.7456  -11.8813
BOND        40
            1    19  20 2
            2     8  11 1 #Down
            3    19  21 1
            4     9  12 1
            5     9  13 1 #Up
            6    22  15 1
            7    22  23 2
            8    10  14 1 #Up
            9    22  24 1
            10   12  15 1 #Down
            11   25   5 1 #Up
            12   10  12 1
            13   13   2 1
            14    6   5 1 #Up
            15    6   7 1
            16    6   8 1
            17    7   9 1
            18    1   4 1
            19    1   2 1
            20   16  11 1
            21   16  17 2
            22    1   3 2
            23   16  18 1
            24    8  10 1
            25   19  14 1
            26   26  27 1
            27   26  25 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   25  31 1
            32   28  32 2
            33   28  33 1
            34   29  34 2
            35   29  35 1
            36   35  36 1
            37   35  37 2
            38   36  38 1
            39   30  32 1
            40   31  34 1


entry: C11665
name: --- - 7-Deoxygardoside metyl ester tetraacetate
formula: C25H32O13
kcf:
ATOM        38
            1   C7a C    13.0379  -14.5792
            2   O7a O    13.7667  -15.0000
            3   O7a O    13.0379  -13.7417
            4   C1a C    12.3112  -15.0004
            5   O2a O    17.3529  -14.4981
            6   C1y C    16.6285  -15.0239
            7   O2x O    15.9162  -14.5986
            8   C1y C    16.6238  -15.8532
            9   C1y C    15.2006  -15.0199
            10  C1y C    15.9070  -16.2572
            11  O7a O    17.3545  -16.2673
            12  C1y C    15.1961  -15.8491
            13  C1b C    14.4854  -14.5950
            14  O7a O    15.9054  -17.0883
            15  O7a O    14.4762  -16.2537
            16  C7a C    18.0834  -16.6824
            17  O7a O    18.0846  -17.5178
            18  C1a C    18.8035  -16.2613
            19  C7a C    15.9078  -17.9205
            20  O7a O    15.1897  -18.3358
            21  C1a C    16.6235  -18.3397
            22  C7a C    13.7507  -16.6733
            23  O7a O    13.0330  -16.2464
            24  C1a C    13.7448  -17.4995
            25  C1y C    17.3458  -13.6000
            26  C1y C    16.6424  -13.1849
            27  C1y C    16.6424  -12.3679
            28  C2y C    15.8641  -13.4361
            29  C2y C    17.3447  -11.9664
            30  C1x C    15.8676  -12.1237
            31  O2x O    18.0535  -13.1849
            32  C1x C    15.3970  -12.7730
            33  C2a C    15.3421  -14.1214
            34  C2x C    18.0535  -12.3679
            35  C7a C    17.3413  -11.1564
            36  O7a O    18.0431  -10.7588
            37  O7a O    16.6355  -10.7623
            38  C1a C    18.7414  -11.1564
BOND        40
            1    19  20 2
            2     8  11 1 #Down
            3    19  21 1
            4     9  12 1
            5     9  13 1 #Up
            6    22  15 1
            7    22  23 2
            8    10  14 1 #Up
            9    22  24 1
            10   12  15 1 #Down
            11   25   5 1 #Up
            12   10  12 1
            13   13   2 1
            14    6   5 1 #Up
            15    6   7 1
            16    6   8 1
            17    7   9 1
            18    1   4 1
            19    1   2 1
            20   16  11 1
            21   16  17 2
            22    1   3 2
            23   16  18 1
            24    8  10 1
            25   19  14 1
            26   26  27 1
            27   26  25 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   25  31 1
            32   28  32 1
            33   28  33 2
            34   29  34 2
            35   29  35 1
            36   35  36 1
            37   35  37 2
            38   36  38 1
            39   30  32 1
            40   31  34 1


entry: C11666
name: --- - 11-Hydroxyiridodial glucoside pentaacetate
formula: C26H36O13
kcf:
ATOM        39
            1   C7a C     2.3452   -7.4919
            2   O7a O     3.0739   -7.9085
            3   O7a O     2.3452   -6.6544
            4   C1a C     1.6185   -7.9089
            5   O2a O     6.6602   -7.4108
            6   C1y C     5.9400   -7.9324
            7   O2x O     5.2276   -7.5113
            8   C1y C     5.9353   -8.7618
            9   C1y C     4.5078   -7.9242
            10  C1y C     5.2184   -9.1699
            11  O7a O     6.6618   -9.1800
            12  C1y C     4.5033   -8.7536
            13  C1b C     3.7927   -7.5077
            14  O7a O     5.2168  -10.0010
            15  O7a O     3.7835   -9.1664
            16  C7a C     7.3906   -9.5910
            17  O7a O     7.3918  -10.4264
            18  C1a C     8.1108   -9.1740
            19  C7a C     5.2192  -10.8332
            20  O7a O     4.4970  -11.2444
            21  C1a C     5.9350  -11.2483
            22  C7a C     3.0538   -9.5776
            23  O7a O     2.3402   -9.1591
            24  C1a C     3.0480  -10.4080
            25  C1y C     6.6531   -6.5128
            26  C1y C     5.9549   -6.0974
            27  C1y C     5.9549   -5.2804
            28  C1y C     5.1766   -6.3444
            29  C2y C     6.6531   -4.8789
            30  C1x C     5.1801   -5.0362
            31  O2x O     7.3618   -6.0974
            32  C1x C     4.7011   -5.6855
            33  C1a C     4.5629   -6.9506
            34  C2x C     7.3618   -5.2804
            35  C1b C     6.6497   -4.0689
            36  O7a O     7.3514   -3.6713
            37  C7a C     8.0591   -4.0841
            38  C1a C     8.7720   -3.6802
            39  O7a O     8.0540   -4.9049
BOND        41
            1     9  12 1
            2     9  13 1 #Up
            3    22  15 1
            4    22  23 2
            5    10  14 1 #Up
            6    22  24 1
            7    12  15 1 #Down
            8    25   5 1 #Up
            9    10  12 1
            10   13   2 1
            11    6   5 1 #Up
            12    6   7 1
            13    6   8 1
            14    7   9 1
            15    1   4 1
            16    1   2 1
            17   16  11 1
            18   16  17 2
            19    1   3 2
            20   16  18 1
            21   26  27 1
            22   26  25 1
            23   26  28 1
            24   27  29 1
            25   27  30 1
            26   25  31 1
            27   28  32 1
            28   28  33 1 #Up
            29   29  34 2
            30   29  35 1
            31   35  36 1
            32   30  32 1
            33   31  34 1
            34    8  10 1
            35   19  14 1
            36   19  20 2
            37   36  37 1
            38    8  11 1 #Down
            39   37  38 1
            40   19  21 1
            41   37  39 2


entry: C11667
name: --- - 8-epi-11-Hydroxyiridodial glucoside pentaacetate
formula: C26H36O13
kcf:
ATOM        39
            1   C7a C     1.2285   -5.2002
            2   O7a O     1.9573   -5.6210
            3   O7a O     1.2285   -4.3627
            4   C1a C     0.5018   -5.6214
            5   O2a O     5.5435   -5.1191
            6   C1y C     4.8233   -5.6449
            7   O2x O     4.1110   -5.2196
            8   C1y C     4.8186   -6.4701
            9   C1y C     3.3911   -5.6367
            10  C1y C     4.1018   -6.8782
            11  O7a O     5.5451   -6.8883
            12  C1y C     3.3866   -6.4661
            13  C1b C     2.6718   -5.2160
            14  O7a O     4.1002   -7.7093
            15  O7a O     2.6626   -6.8747
            16  C7a C     6.2740   -7.2993
            17  O7a O     6.2752   -8.1348
            18  C1a C     6.9941   -6.8823
            19  C7a C     4.1026   -8.5416
            20  O7a O     3.3803   -8.9527
            21  C1a C     4.8183   -8.9566
            22  C7a C     1.9371   -7.2901
            23  O7a O     1.2236   -6.8674
            24  C1a C     1.9313   -8.1205
            25  C1y C     5.5364   -4.2211
            26  C1y C     4.8382   -3.8058
            27  C1y C     4.8382   -2.9887
            28  C1y C     4.0600   -4.0527
            29  C2y C     5.5364   -2.5872
            30  C1x C     4.0635   -2.7445
            31  O2x O     6.2452   -3.8058
            32  C1x C     3.5845   -3.3939
            33  C1a C     3.4462   -4.6589
            34  C2x C     6.2452   -2.9887
            35  C1b C     5.5330   -1.7772
            36  O7a O     6.2348   -1.3797
            37  C7a C     6.9425   -1.7924
            38  C1a C     7.6553   -1.3886
            39  O7a O     6.9373   -2.6133
BOND        41
            1     9  12 1
            2     9  13 1 #Up
            3    22  15 1
            4    22  23 2
            5    10  14 1 #Up
            6    22  24 1
            7    12  15 1 #Down
            8    25   5 1 #Up
            9    10  12 1
            10   13   2 1
            11    6   5 1 #Up
            12    6   7 1
            13    6   8 1
            14    7   9 1
            15    1   4 1
            16    1   2 1
            17   16  11 1
            18   16  17 2
            19    1   3 2
            20   16  18 1
            21   26  27 1
            22   26  25 1
            23   26  28 1
            24   27  29 1
            25   27  30 1
            26   25  31 1
            27   28  32 1
            28   28  33 1 #Down
            29   29  34 2
            30   29  35 1
            31   35  36 1
            32   30  32 1
            33   31  34 1
            34    8  10 1
            35   19  14 1
            36   19  20 2
            37   36  37 1
            38    8  11 1 #Down
            39   37  38 1
            40   19  21 1
            41   37  39 2


entry: C11668
name: --- - 7-Dehydrologanin tetraacetate
formula: C25H32O14
kcf:
ATOM        39
            1   C7a C    13.0453  -13.7419
            2   O7a O    13.7739  -14.1628
            3   O7a O    13.0453  -12.9044
            4   C1a C    12.3185  -14.1631
            5   O2a O    17.3561  -13.6649
            6   C1y C    16.6316  -14.1908
            7   O2x O    15.9193  -13.7654
            8   C1y C    16.6269  -15.0201
            9   C1y C    15.2036  -14.1867
            10  C1y C    15.9101  -15.4241
            11  O7a O    17.3577  -15.4342
            12  C1y C    15.1991  -15.0161
            13  C1b C    14.4885  -13.7618
            14  O7a O    15.9085  -16.2551
            15  O7a O    14.4793  -15.4206
            16  C7a C    18.0864  -15.8493
            17  O7a O    18.0876  -16.6848
            18  C1a C    18.8067  -15.4281
            19  C7a C    15.9109  -17.0875
            20  O7a O    15.1928  -17.5027
            21  C1a C    16.6267  -17.5066
            22  C7a C    13.7538  -15.8401
            23  O7a O    13.0361  -15.4132
            24  C1a C    13.7480  -16.6664
            25  C1y C    17.3489  -12.7669
            26  C1y C    16.6466  -12.3516
            27  C1y C    16.6466  -11.5346
            28  C1y C    15.8683  -12.6027
            29  C2y C    17.3489  -11.1331
            30  C1x C    15.8718  -11.2904
            31  O2x O    18.0576  -12.3516
            32  C5x C    15.4011  -11.9397
            33  C1a C    15.2170  -13.1630
            34  C2x C    18.0576  -11.5346
            35  C7a C    17.3455  -10.3230
            36  O7a O    18.0472   -9.9255
            37  O7a O    16.6397   -9.9290
            38  C1a C    18.7456  -10.3230
            39  O5x O    14.5762  -11.9342
BOND        41
            1     8  11 1 #Down
            2    19  21 1
            3     9  12 1
            4     9  13 1 #Up
            5    22  15 1
            6    22  23 2
            7    10  14 1 #Up
            8    22  24 1
            9    12  15 1 #Down
            10   25   5 1 #Up
            11   10  12 1
            12   13   2 1
            13    6   5 1 #Up
            14    6   7 1
            15    6   8 1
            16    7   9 1
            17    1   4 1
            18    1   2 1
            19   16  11 1
            20   16  17 2
            21    1   3 2
            22   16  18 1
            23    8  10 1
            24   19  14 1
            25   26  27 1
            26   26  25 1
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   25  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 2
            34   29  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   30  32 1
            39   31  34 1
            40   19  20 2
            41   32  39 2


entry: C11669
name: --- - Deutzioside pentaacetate
formula: C25H32O14
kcf:
ATOM        39
            1   C7a C     2.2994   -8.9044
            2   O7a O     3.0281   -9.3252
            3   O7a O     2.2994   -8.0669
            4   C1a C     1.5727   -9.3256
            5   O2a O     6.6186   -8.8233
            6   C1y C     5.9025   -9.3491
            7   O2x O     5.1901   -8.9197
            8   C1y C     5.8978  -10.1784
            9   C1y C     4.4661   -9.3409
            10  C1y C     5.1809  -10.5782
            11  O7a O     6.6202  -10.5883
            12  C1y C     4.4616  -10.1702
            13  C1b C     3.7510   -8.9202
            14  O7a O     5.1793  -11.4094
            15  O7a O     3.7418  -10.5789
            16  C7a C     7.3489  -11.0077
            17  O7a O     7.3501  -11.8430
            18  C1a C     8.0691  -10.5823
            19  C7a C     5.1817  -12.2416
            20  O7a O     4.4553  -12.6610
            21  C1a C     5.8975  -12.6649
            22  C7a C     3.0163  -10.9943
            23  O7a O     2.2986  -10.5716
            24  C1a C     3.0104  -11.8247
            25  C1y C     6.6115   -7.9252
            26  C1y C     5.9174   -7.5099
            27  C1y C     5.9174   -6.6929
            28  C2y C     6.6115   -6.2915
            29  C1y C     5.1426   -6.4446
            30  O2x O     7.3201   -7.5099
            31  C2x C     7.3201   -6.6929
            32  C1a C     6.6081   -5.4813
            33  O7a O     4.8804   -5.6612
            34  C1y C     5.1377   -7.7641
            35  C1y C     4.6636   -7.0980
            36  O2x O     4.3276   -7.8441
            37  C7a C     4.1579   -5.2555
            38  O7a O     4.1501   -4.4264
            39  C1a C     3.4474   -5.6748
BOND        42
            1    22  23 2
            2    10  14 1 #Up
            3    22  24 1
            4    12  15 1 #Down
            5    25   5 1 #Up
            6    10  12 1
            7    13   2 1
            8     6   5 1 #Up
            9     6   7 1
            10    6   8 1
            11    7   9 1
            12    1   4 1
            13    1   2 1
            14   16  11 1
            15   16  17 2
            16    1   3 2
            17   26  27 1
            18   26  25 1
            19   26  34 1
            20   27  28 1
            21   27  29 1
            22   25  30 1
            23   28  31 2
            24   28  32 1
            25   29  35 1
            26   30  31 1
            27   16  18 1
            28   29  33 1 #Up
            29    8  10 1
            30   19  14 1
            31   19  20 2
            32    8  11 1 #Down
            33   19  21 1
            34   34  35 1
            35   34  36 1 #Up
            36   35  36 1 #Up
            37    9  12 1
            38   33  37 1
            39    9  13 1 #Up
            40   37  38 2
            41   22  15 1
            42   37  39 1


entry: C11670
name: --- - Iridodial glucoside
formula: C16H26O7
kcf:
ATOM        23
            1   O2a O     6.5524  -12.3827
            2   C1y C     5.7218  -13.0116
            3   O2x O     5.0163  -12.5969
            4   C1y C     5.7174  -13.8343
            5   C1y C     4.2993  -13.0032
            6   C1y C     5.0016  -14.2388
            7   O1a O     6.4259  -14.2506
            8   C1y C     4.2920  -13.8242
            9   C1b C     3.5939  -12.5886
            10  O1a O     4.9973  -15.0615
            11  O1a O     3.5792  -14.2305
            12  O1a O     2.8849  -12.9919
            13  C1y C     5.8455  -11.1515
            14  C1y C     5.8455  -10.3323
            15  C1y C     6.5544  -11.5647
            16  C1y C     5.0669  -11.3991
            17  C2y C     6.5544   -9.9226
            18  C1x C     5.0669  -10.0806
            19  O2x O     7.2634  -11.1550
            20  C1x C     4.5925  -10.7385
            21  C1a C     4.3580  -11.8122
            22  C2x C     7.2634  -10.3323
            23  C1a C     6.5544   -9.1000
BOND        25
            1     4   6 1
            2     4   7 1 #Down
            3     5   8 1
            4     5   9 1 #Up
            5     6  10 1 #Up
            6     8  11 1 #Down
            7     6   8 1
            8     9  12 1
            9     2   1 1 #Up
            10    2   3 1
            11    2   4 1
            12    3   5 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 2
            22   17  23 1
            23   18  20 1
            24   19  22 1
            25   15   1 1 #Up


entry: C11671
name: --- - Deutzioside
formula: C15H22O9
kcf:
ATOM        24
            1   O2a O    12.5316   -5.7328
            2   C1y C    11.7010   -6.3658
            3   O2x O    10.9955   -5.9511
            4   C1y C    11.6966   -7.1885
            5   C1y C    10.2826   -6.3574
            6   C1y C    10.9808   -7.5930
            7   O1a O    12.4051   -7.6048
            8   C1y C    10.2753   -7.1784
            9   C1b C     9.5731   -5.9428
            10  O1a O    10.9765   -8.4157
            11  O1a O     9.5584   -7.5847
            12  O1a O     8.8641   -6.3461
            13  C1y C    11.8247   -4.5016
            14  C1y C    11.8247   -3.6823
            15  C1y C    12.5336   -4.9147
            16  C2y C    12.5336   -3.2768
            17  C1y C    11.0461   -3.4348
            18  O2x O    13.2426   -4.5051
            19  C2x C    13.2426   -3.6823
            20  C1a C    12.5336   -2.4542
            21  O1a O    10.7892   -2.6509
            22  C1y C    11.0470   -4.7530
            23  C1y C    10.5717   -4.0886
            24  O2x O    10.2371   -4.8369
BOND        27
            1     5   8 1
            2     5   9 1 #Up
            3     6  10 1 #Up
            4     8  11 1 #Down
            5     6   8 1
            6     9  12 1
            7     2   1 1 #Up
            8     2   3 1
            9     2   4 1
            10    3   5 1
            11   13  14 1
            12   13  15 1
            13   13  22 1
            14   14  16 1
            15   14  17 1
            16   15  18 1
            17   16  19 2
            18   16  20 1
            19   17  23 1
            20   18  19 1
            21   15   1 1 #Up
            22   17  21 1 #Up
            23    4   6 1
            24    4   7 1 #Down
            25   22  23 1
            26   22  24 1 #Up
            27   23  24 1 #Up


entry: C11672
name: --- - 10-Deoxygeniposidic acid
formula: C16H22O9
kcf:
ATOM        25
            1   C1y C     5.7591  -11.1932
            2   C1y C     5.7591  -10.3763
            3   C1y C     6.4573  -11.6086
            4   C2y C     4.9807  -11.4444
            5   C2y C     6.4573   -9.9747
            6   C1x C     4.9842  -10.1320
            7   O2a O     6.4428  -12.8306
            8   O2x O     7.1660  -11.1932
            9   C2x C     4.5095  -10.7814
            10  C1a C     4.7254  -12.2089
            11  C2x C     7.1660  -10.3763
            12  C6a C     6.4539   -9.1689
            13  C1y C     5.6997  -13.4516
            14  O6a O     7.1556   -8.7672
            15  O6a O     5.7522   -8.7707
            16  O2x O     4.9945  -13.0542
            17  C1y C     5.6997  -14.2616
            18  C1y C     4.2962  -13.4592
            19  C1y C     4.9945  -14.6667
            20  O1a O     6.4014  -14.6667
            21  C1y C     4.2962  -14.2616
            22  C1b C     3.6014  -13.0542
            23  O1a O     4.9945  -15.4733
            24  O1a O     3.6014  -14.6667
            25  O1a O     2.9874  -13.5703
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1 #Down
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25    6   9 1
            26    8  11 1
            27   19  21 1


entry: C11673
name: --- - Geniposidic acid
formula: C16H22O10
kcf:
ATOM        26
            1   C1y C     2.9591   -5.2057
            2   C1y C     2.9591   -4.3888
            3   C1y C     3.6573   -5.6211
            4   C2y C     2.1807   -5.4569
            5   C2y C     3.6573   -3.9872
            6   C1x C     2.1842   -4.1445
            7   O2a O     3.6428   -6.8431
            8   O2x O     4.3660   -5.2057
            9   C2x C     1.7095   -4.7939
            10  C1b C     1.9254   -6.2214
            11  C2x C     4.3660   -4.3888
            12  C6a C     3.6539   -3.1814
            13  C1y C     2.8997   -7.4641
            14  O6a O     4.3556   -2.7797
            15  O6a O     2.9522   -2.7832
            16  O2x O     2.1945   -7.0667
            17  C1y C     2.8997   -8.2741
            18  C1y C     1.4962   -7.4717
            19  C1y C     2.1945   -8.6792
            20  O1a O     3.6014   -8.6792
            21  C1y C     1.4962   -8.2741
            22  C1b C     0.8014   -7.0667
            23  O1a O     2.1945   -9.4858
            24  O1a O     0.8014   -8.6792
            25  O1a O     0.1874   -7.5828
            26  O1a O     1.1171   -6.3864
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 #Up
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1 #Down
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25    6   9 1
            26    8  11 1
            27   19  21 1
            28   10  26 1


entry: C11674
name: --- - Secogalioside
formula: C17H24O12
kcf:
ATOM        29
            1   O2a O     6.5024   -6.1202
            2   C1y C     5.7010   -6.7283
            3   O2x O     5.0205   -6.3261
            4   C1y C     5.6966   -7.5218
            5   C1y C     4.3285   -6.7199
            6   C1y C     5.0058   -7.9138
            7   O1a O     6.3801   -7.9256
            8   C1y C     4.3212   -7.5117
            9   C1b C     3.6439   -6.3178
            10  O1a O     5.0015   -8.7074
            11  O1a O     3.6292   -7.9055
            12  O1a O     2.9599   -6.7086
            13  C1y C     6.5044   -4.9814
            14  C2y C     6.5044   -3.3935
            15  O2x O     7.1884   -4.5842
            16  C2x C     7.1884   -3.7907
            17  C7a C     6.5044   -2.6000
            18  O7a O     7.1849   -2.2097
            19  O7a O     5.8205   -2.2028
            20  C1a C     7.8688   -2.6034
            21  C1y C     5.8247   -4.5824
            22  C1y C     5.8205   -3.7907
            23  C1x C     5.1325   -3.3964
            24  C1y C     4.4487   -3.7980
            25  O2x O     4.4489   -4.5897
            26  C1y C     5.1410   -4.9840
            27  O2x O     3.7250   -4.2042
            28  C1y C     4.4083   -5.4042
            29  O1a O     3.6208   -5.4708
BOND        32
            1     2   4 1
            2     3   5 1
            3    21  13 1
            4    22  14 1
            5    13  15 1
            6    14  16 2
            7    14  17 1
            8    17  18 1
            9    17  19 2
            10   18  20 1
            11   15  16 1
            12   13   1 1 #Up
            13    4   6 1
            14    4   7 1 #Down
            15    5   8 1
            16    5   9 1 #Up
            17    6  10 1 #Up
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  21 1
            24    8  11 1 #Down
            25    6   8 1
            26    9  12 1
            27   24  27 1 #Up
            28    2   1 1 #Up
            29   26  28 1 #Up
            30   27  28 1
            31    2   3 1
            32   28  29 1 #Down


entry: C11675
name: --- - 16-Methoxytabersonine
formula: C22H26N2O3
kcf:
ATOM        27
            1   C1z C     2.8082   -5.8665
            2   C1y C     3.5084   -5.4595
            3   C2y C     2.8116   -6.6709
            4   C8y C     1.4228   -5.8665
            5   C1x C     2.2970   -5.2049
            6   C1z C     4.2122   -5.8630
            7   N1y N     3.5015   -4.6446
            8   C2y C     3.5153   -7.0752
            9   N1x N     2.1155   -7.0752
            10  C8y C     1.4228   -6.6709
            11  C8x C     0.7267   -5.4698
            12  C1x C     2.7040   -4.5957
            13  C1x C     4.2191   -6.6744
            14  C2x C     4.9152   -5.4526
            15  C1b C     4.8945   -6.2570
            16  C1x C     4.2087   -4.2334
            17  C8x C     0.7267   -7.0787
            18  C8x C     0.0409   -5.8665
            19  C2x C     4.9186   -4.6377
            20  C1a C     5.5803   -5.8596
            21  C8y C     0.0409   -6.6709
            22  C7a C     3.5125   -7.8916
            23  O7a O     4.2250   -8.2958
            24  O7a O     2.8000   -8.2958
            25  C1a C     4.2208   -9.1166
            26  O2a O    -0.6762   -7.0788
            27  C1a C    -1.3880   -6.6617
BOND        31
            1     2   6 1
            2     2   7 1
            3     3   8 2
            4     3   9 1
            5     4  10 2
            6     4  11 1
            7     5  12 1
            8     6  13 1
            9     6  14 1
            10    6  15 1 #Down
            11    7  16 1
            12   10  17 1
            13   11  18 2
            14   14  19 2
            15   15  20 1
            16   17  21 2
            17    7  12 1
            18    8  13 1
            19    9  10 1
            20   16  19 1
            21   18  21 1
            22    8  22 1
            23    1   2 1
            24   22  23 1
            25    1   3 1
            26   22  24 2
            27    1   4 1
            28   23  25 1
            29   21  26 1
            30    1   5 1 #Up
            31   26  27 1


entry: C11676
name: --- - Lochnericine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C1z C     2.1416   -5.2373
            2   C1y C     2.8459   -4.8303
            3   C2y C     2.1450   -6.0459
            4   C8y C     0.7478   -5.2373
            5   C1x C     1.6262   -4.5716
            6   C1z C     3.5539   -5.2338
            7   N1y N     2.8390   -4.0113
            8   C2y C     2.8528   -6.4544
            9   N1x N     1.4447   -6.4544
            10  C8y C     0.7478   -6.0459
            11  C8x C     0.0517   -4.8406
            12  C1x C     2.0374   -3.9624
            13  C1x C     3.5608   -6.0494
            14  C1y C     4.2611   -4.8234
            15  C1b C     4.2404   -5.6320
            16  C1x C     3.5504   -3.5959
            17  C8x C     0.0517   -6.4579
            18  C8x C    -0.6382   -5.2373
            19  C1y C     4.2645   -4.0044
            20  C1a C     4.9262   -5.2304
            21  C8x C    -0.6382   -6.0459
            22  C7a C     2.8500   -7.2749
            23  O7a O     3.5667   -7.6791
            24  O7a O     2.1334   -7.6791
            25  C1a C     3.5625   -8.5041
            26  O2x O     4.9792   -4.4167
BOND        31
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     3   8 2
            5     3   9 1
            6     4  10 2
            7     4  11 1
            8     5  12 1
            9     6  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13   10  17 1
            14   11  18 2
            15   14  19 1
            16   15  20 1
            17   17  21 2
            18    7  12 1
            19    8  13 1
            20    9  10 1
            21   16  19 1
            22   18  21 1
            23    8  22 1
            24    1   2 1
            25   22  23 1
            26    1   3 1
            27   22  24 2
            28    1   4 1
            29   23  25 1
            30   19  26 1
            31   14  26 1


entry: C11677
name: --- - Horhammericine
formula: C21H24N2O4
kcf:
ATOM        27
            1   C1z C     5.0249  -11.3498
            2   C1y C     5.7293  -10.9428
            3   C2y C     5.0283  -12.1584
            4   C8y C     3.6312  -11.3498
            5   C1x C     4.5095  -10.6841
            6   C1z C     6.4372  -11.3463
            7   N1y N     5.7224  -10.1238
            8   C2y C     5.7362  -12.5669
            9   N1x N     4.3280  -12.5669
            10  C8y C     3.6312  -12.1584
            11  C8x C     2.9351  -10.9531
            12  C1x C     4.9207  -10.0749
            13  C1x C     6.4441  -12.1619
            14  C1y C     7.1444  -10.9359
            15  C1c C     7.1237  -11.7445
            16  C1x C     6.4337   -9.7084
            17  C8x C     2.9351  -12.5704
            18  C8x C     2.2451  -11.3498
            19  C1y C     7.1478  -10.1169
            20  C1a C     7.8095  -11.3429
            21  C8x C     2.2451  -12.1584
            22  C7a C     5.7334  -13.3874
            23  O7a O     6.4500  -13.7916
            24  O7a O     5.0167  -13.7916
            25  C1a C     6.4458  -14.6166
            26  O2x O     7.8625  -10.5292
            27  O1a O     7.1243  -12.5737
BOND        32
            1     2   6 1
            2     2   7 1
            3     3   8 2
            4     3   9 1
            5     4  10 2
            6     4  11 1
            7     5  12 1
            8     6  13 1
            9     6  14 1
            10    6  15 1 #Down
            11    7  16 1
            12   10  17 1
            13   11  18 2
            14   14  19 1
            15   15  20 1
            16   17  21 2
            17    7  12 1
            18    8  13 1
            19    9  10 1
            20   16  19 1
            21   18  21 1
            22    8  22 1
            23    1   2 1
            24   22  23 1
            25    1   3 1
            26   22  24 2
            27    1   4 1
            28   23  25 1
            29   19  26 1
            30   14  26 1
            31    1   5 1 #Up
            32   15  27 1


entry: C11678
name: --- - Dialdehyde
formula: C21H24N2O4
kcf:
ATOM        27
            1   C1y C    16.9833  -13.9667
            2   N1x N    17.6915  -13.5570
            3   C1x C    17.6909  -12.7461
            4   C1x C    16.9902  -12.3371
            5   C8y C    16.2786  -13.5521
            6   C8y C    16.2856  -12.7392
            7   N4x N    15.5757  -13.9609
            8   C8y C    14.8716  -13.5400
            9   C8y C    14.8826  -12.7295
            10  C8x C    14.1884  -12.3189
            11  C8x C    13.4832  -12.7105
            12  C8x C    13.4723  -13.5210
            13  C8x C    14.1665  -13.9400
            14  C1b C    16.9792  -14.7958
            15  C1c C    17.6957  -15.2119
            16  C2c C    17.6915  -16.0411
            17  C1c C    18.4164  -14.8030
            18  C2b C    19.1288  -15.2192
            19  C7a C    16.9708  -16.4541
            20  C2b C    18.4081  -16.4614
            21  O1a O    18.4039  -17.2905
            22  O7a O    16.9667  -17.2833
            23  O7a O    16.2543  -16.0339
            24  C4a C    18.4206  -13.9739
            25  O4a O    19.1371  -13.5608
            26  C2a C    19.1246  -16.0483
            27  C1a C    16.2460  -17.6922
BOND        29
            1    13   8 1
            2     1  14 1
            3     5   6 2
            4    14  15 1
            5     1   2 1
            6    15  16 1
            7     2   3 1
            8    15  17 1
            9     8   7 1
            10   17  18 1
            11    7   5 1
            12   16  19 1
            13    6   9 1
            14   16  20 2
            15    6   4 1
            16   20  21 1
            17    3   4 1
            18   19  22 1
            19   19  23 2
            20    1   5 1
            21   17  24 1
            22    8   9 2
            23   24  25 2
            24    9  10 1
            25   10  11 2
            26   11  12 1
            27   18  26 2
            28   12  13 2
            29   22  27 1


entry: C11679
name: --- - 4,21-Dehydrocorynantheine aldehyde
formula: C21H23N2O3
kcf:
ATOM        26
            1   C1y C    16.9958  -13.1333
            2   C1x C    17.7034  -11.9128
            3   C1x C    17.0027  -11.5038
            4   C8y C    16.2911  -12.7188
            5   C8y C    16.2981  -11.9059
            6   N4x N    15.5882  -13.1275
            7   C8y C    14.8841  -12.7067
            8   C8y C    14.8951  -11.8962
            9   C8x C    14.2009  -11.4856
            10  C8x C    13.4957  -11.8772
            11  C8x C    13.4848  -12.6877
            12  C8x C    14.1790  -13.1066
            13  C1x C    16.9917  -13.9625
            14  C1y C    17.7082  -14.3786
            15  C2c C    17.7040  -15.2078
            16  C1y C    18.4289  -13.9697
            17  C2b C    19.1413  -14.3858
            18  C7a C    16.9833  -15.6208
            19  C2b C    18.4206  -15.6280
            20  O1a O    18.4164  -16.4572
            21  O7a O    16.9792  -16.4500
            22  O7a O    16.2668  -15.2005
            23  C2x C    18.4331  -13.1406
            24  C2a C    19.1371  -15.2150
            25  N2y N    17.7165  -12.7203 #+
            26  C1a C    16.2585  -16.8589
BOND        29
            1    12   7 1
            2     1  13 1
            3     4   5 2
            4    13  14 1
            5     1  25 1
            6    14  15 1
            7    25   2 1
            8    14  16 1
            9     7   6 1
            10   16  17 1
            11    6   4 1
            12   15  18 1
            13    5   8 1
            14   15  19 2
            15    5   3 1
            16   19  20 1
            17    2   3 1
            18   18  21 1
            19   18  22 2
            20    1   4 1
            21   16  23 1
            22    7   8 2
            23    8   9 1
            24    9  10 2
            25   17  24 2
            26   10  11 1
            27   23  25 2
            28   11  12 2
            29   21  26 1


entry: C11680
name: --- - Cathenamine
formula: C21H22N2O3
kcf:
ATOM        26
            1   C8x C     3.8216   -5.9810
            2   C8x C     3.8172   -6.8017
            3   C8x C     4.5270   -7.2181
            4   C8x C     4.5358   -5.5722
            5   C8y C     5.2497   -5.9886
            6   C8y C     5.2453   -6.8094
            7   C1x C     7.1859   -4.8944
            8   C1x C     6.3674   -4.9743
            9   N1y N     7.6703   -5.5580
            10  C1y C     7.3287   -6.3083
            11  C1x C     7.8079   -6.9774
            12  C2x C     8.4912   -5.4768
            13  C2y C     8.9705   -6.1460
            14  C1y C     8.6289   -6.8923
            15  C2y C     9.1047   -7.5593
            16  C2x C     9.9222   -7.4842
            17  O2x O    10.2637   -6.7337
            18  C1y C     9.7879   -6.0667
            19  C1a C    10.1341   -5.2740
            20  C7a C     8.7399   -8.3421
            21  C8y C     6.5100   -6.3966
            22  C8y C     6.0268   -5.7357
            23  N4x N     6.0313   -7.0607
            24  O7a O     9.1500   -9.0583
            25  C1a C     8.7417   -9.7749
            26  O7a O     7.9083   -8.3374
BOND        30
            1     1   2 1
            2    21  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  22 1
            12   18  19 1 #Down
            13    2   3 2
            14   15  20 1
            15    3   6 1
            16    5   4 1
            17    4   1 2
            18   21  22 2
            19   22   5 1
            20    6  23 1
            21   23  21 1
            22    9  10 1
            23   20  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   20  26 2
            28   13  12 2
            29   12   9 1
            30    5   6 2


entry: C11681
name: --- - 19-epi-Cathenamine
formula: C21H22N2O3
kcf:
ATOM        26
            1   C8x C     5.5341   -3.5644
            2   C8x C     5.5297   -4.3851
            3   C8x C     6.2395   -4.8015
            4   C8x C     6.2483   -3.1556
            5   C8y C     6.9622   -3.5720
            6   C8y C     6.9578   -4.3928
            7   C1x C     8.8984   -2.4778
            8   C1x C     8.0799   -2.5577
            9   N1y N     9.3828   -3.1414
            10  C1y C     9.0412   -3.8917
            11  C1x C     9.5204   -4.5608
            12  C2x C    10.2037   -3.0602
            13  C2y C    10.6830   -3.7294
            14  C1y C    10.3414   -4.4757
            15  C2y C    10.8172   -5.1427
            16  C2x C    11.6347   -5.0676
            17  O2x O    11.9762   -4.3171
            18  C1y C    11.5004   -3.6501
            19  C1a C    11.8466   -2.8574
            20  C7a C    10.4524   -5.9255
            21  C8y C     8.2225   -3.9800
            22  C8y C     7.7393   -3.3191
            23  N4x N     7.7438   -4.6441
            24  O7a O    10.8625   -6.6417
            25  C1a C    10.4542   -7.3583
            26  O7a O     9.6208   -5.9208
BOND        30
            1     1   2 1
            2    21  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  22 1
            12   18  19 1 #Up
            13    2   3 2
            14   15  20 1
            15    3   6 1
            16    5   4 1
            17    4   1 2
            18   21  22 2
            19   22   5 1
            20    6  23 1
            21   23  21 1
            22    9  10 1
            23   20  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   20  26 2
            28   13  12 2
            29   12   9 1
            30    5   6 2


entry: C11682
name: --- - Tetrahydroalstonine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C8x C     2.3632   -5.5644
            2   C8x C     2.3588   -6.3851
            3   C8x C     3.0686   -6.8015
            4   C8x C     3.0774   -5.1556
            5   C8y C     3.7913   -5.5720
            6   C8y C     3.7869   -6.3928
            7   C1x C     5.7275   -4.4778
            8   C1x C     4.9090   -4.5577
            9   N1y N     6.2119   -5.1414
            10  C1y C     5.8703   -5.8917
            11  C1x C     6.3495   -6.5608
            12  C1x C     7.0328   -5.0602
            13  C1y C     7.5121   -5.7294
            14  C1y C     7.1705   -6.4757
            15  C2y C     7.6463   -7.1427
            16  C2x C     8.4638   -7.0676
            17  O2x O     8.8053   -6.3171
            18  C1y C     8.3295   -5.6501
            19  C1a C     8.6757   -4.8574
            20  C7a C     7.2815   -7.9255
            21  C8y C     5.0516   -5.9800
            22  C8y C     4.5684   -5.3191
            23  N4x N     4.5729   -6.6441
            24  O7a O     7.6916   -8.6417
            25  C1a C     7.2833   -9.3583
            26  O7a O     6.4499   -7.9208
BOND        30
            1     1   2 1
            2    21  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  22 1
            12   18  19 1 #Down
            13    2   3 2
            14   15  20 1
            15    3   6 1
            16    5   4 1
            17    4   1 2
            18   21  22 2
            19   22   5 1
            20    6  23 1
            21   23  21 1
            22    9  10 1
            23   20  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   20  26 2
            28   13  12 1
            29   12   9 1
            30    5   6 2


entry: C11683
name: --- - 19-epi-Ajmalicine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C8x C    13.0841  -13.6519
            2   C8x C    13.0797  -14.4726
            3   C8x C    13.7895  -14.8890
            4   C8x C    13.7983  -13.2431
            5   C8y C    14.5122  -13.6595
            6   C8y C    14.5078  -14.4803
            7   C1x C    16.4484  -12.5653
            8   C1x C    15.6299  -12.6452
            9   N1y N    16.9328  -13.2289
            10  C1y C    16.5912  -13.9792
            11  C1x C    17.0704  -14.6483
            12  C1x C    17.7537  -13.1477
            13  C1y C    18.2330  -13.8169
            14  C1y C    17.8914  -14.5632
            15  C2y C    18.3672  -15.2302
            16  C2x C    19.1847  -15.1551
            17  O2x O    19.5262  -14.4046
            18  C1y C    19.0504  -13.7376
            19  C1a C    19.3966  -12.9449
            20  C7a C    18.0024  -16.0130
            21  C8y C    15.7725  -14.0675
            22  C8y C    15.2893  -13.4066
            23  N4x N    15.2938  -14.7316
            24  O7a O    18.4125  -16.7292
            25  C1a C    18.0042  -17.4458
            26  O7a O    17.1708  -16.0083
BOND        30
            1     1   2 1
            2    21  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  22 1
            12   18  19 1 #Up
            13    2   3 2
            14   15  20 1
            15    3   6 1
            16    5   4 1
            17    4   1 2
            18   21  22 2
            19   22   5 1
            20    6  23 1
            21   23  21 1
            22    9  10 1
            23   20  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   20  26 2
            28   13  12 1
            29   12   9 1
            30    5   6 2


entry: C11684
name: --- - MET-enkephalin - Methionine enkephalin
formula: C27H35N5O7S
kcf:
ATOM        40
            1   C8x C    -0.0527   -7.3216
            2   C8y C    -0.7741   -6.9081
            3   C8x C    -0.7757   -6.0826
            4   C8x C    -0.0582   -5.6639
            5   C8y C     0.6640   -6.0825
            6   C8x C     0.6636   -6.9124
            7   O1a O    -1.4896   -7.3260
            8   C1b C     1.3826   -5.6698
            9   C1c C     1.3821   -4.8430
            10  N1a N     0.6641   -4.4281
            11  C5a C     2.0958   -4.4292
            12  N1b N     2.8125   -4.8417
            13  C1b C     3.5291   -4.4250
            14  C5a C     4.2458   -4.8375
            15  N1b N     4.9583   -4.4208
            16  C1b C     5.6750   -4.8334
            17  C5a C     6.3916   -4.4167
            18  N1b N     7.1083   -4.8292
            19  C1c C     7.8250   -4.4125
            20  C5a C     8.5416   -4.8250
            21  N1b N     9.2583   -4.4083
            22  C1c C     9.9750   -4.8209
            23  C6a C    10.6875   -4.4042
            24  O5a O     2.0940   -3.6001
            25  O5a O     4.2476   -5.6667
            26  O5a O     6.3898   -3.5876
            27  C1b C     7.8232   -3.5834
            28  C8y C     8.5409   -3.1693
            29  C8x C     9.2581   -3.5813
            30  C8x C     9.9754   -3.1679
            31  C8x C     9.9740   -2.3378
            32  C8x C     9.2494   -1.9229
            33  C8x C     8.5351   -2.3428
            34  O5a O     8.5434   -5.6542
            35  C1b C     9.9779   -5.6459
            36  C1b C     9.2648   -6.0609
            37  S2a S     9.2676   -6.8859
            38  C1a C     8.5546   -7.3008
            39  O6a O    11.4041   -4.8129
            40  O6a O    10.6824   -3.5788
BOND        41
            1     5   8 1
            2     9   8 1 #Down
            3     4   5 1
            4     2   3 1
            5     5   6 2
            6    19  20 1
            7    20  21 1
            8    21  22 1
            9    22  23 1
            10   11  12 1
            11   12  13 1
            12   11  24 2
            13   13  14 1
            14   14  25 2
            15   17  26 2
            16   14  15 1
            17   19  27 1 #Up
            18   15  16 1
            19   27  28 1
            20   28  29 2
            21   16  17 1
            22   29  30 1
            23   30  31 2
            24   17  18 1
            25   31  32 1
            26   32  33 2
            27   33  28 1
            28   18  19 1
            29   20  34 2
            30   11   9 1
            31   22  35 1 #Down
            32    9  10 1
            33   35  36 1
            34    6   1 1
            35   36  37 1
            36    1   2 2
            37   37  38 1
            38    2   7 1
            39    3   4 2
            40   23  39 1
            41   23  40 2


entry: C11685
name: --- - Clorgyline
formula: C13H15Cl2NO
kcf:
ATOM        17
            1   C1b C    26.8602  -14.4397
            2   C1b C    25.6551  -13.7276
            3   C8y C    22.0290  -14.4172
            4   O2a O    23.2370  -13.7229
            5   C8x C    22.0290  -15.8235
            6   C8y C    20.8153  -13.7170
            7   C8x C    20.8153  -16.5238
            8   C8x C    19.5956  -14.4172
            9   C8y C    19.5956  -15.8235
            10  C1b C    24.4446  -14.4233
            11  X   Cl   20.8166  -12.3208
            12  X   Cl   18.3873  -16.5231
            13  N1c N    28.0997  -13.7327
            14  C1b C    29.2808  -14.4228
            15  C1a C    28.0373  -12.3205
            16  C3b C    30.4823  -13.7373
            17  C3a C    31.6947  -13.0373
BOND        17
            1     3   4 1
            2     3   5 1
            3     3   6 2
            4     5   7 2
            5     6   8 1
            6     7   9 1
            7     8   9 2
            8     2   1 1
            9     4  10 1
            10   10   2 1
            11    6  11 1
            12    9  12 1
            13    1  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 3


entry: C11686
name: --- - Uracil mustard
formula: C8H11Cl2N3O2
kcf:
ATOM        15
            1   C8y C    25.4713  -19.0418
            2   C8x C    25.4830  -20.4406
            3   C8y C    26.6836  -18.3482
            4   N4x N    26.6836  -21.1458
            5   N4x N    27.9017  -19.0418
            6   O5x O    26.6952  -16.9436
            7   C8y C    27.9017  -20.4464
            8   O5x O    29.1141  -21.1399
            9   N1c N    24.2622  -18.3474
            10  C1b C    24.2588  -16.9343
            11  C1b C    23.0452  -16.2375
            12  X   Cl   21.8348  -16.9401
            13  C1b C    21.8382  -18.3531
            14  C1b C    23.0519  -19.0500
            15  X   Cl   20.6322  -19.0531
BOND        15
            1     7   8 2
            2     5   7 1
            3     1   9 1
            4     1   2 2
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     3   6 2
            9     4   7 1
            10    9  10 1
            11   10  11 1
            12   13  14 1
            13    9  14 1
            14   13  15 1
            15   11  12 1


entry: C11687
name: --- - Aziridine
formula: C2H5N
kcf:
ATOM        3
            1   C1x C     4.6500  -12.5417
            2   C1x C     5.4750  -12.5417
            3   N1x N     5.0583  -11.8250
BOND        3
            1     1   2 1
            2     1   3 1
            3     3   2 1


entry: C11688
name: --- - Asperlicin
formula: C31H29N5O4
kcf:
ATOM        40
            1   C8y C     4.4954   -7.6843
            2   N4y N     5.7595   -7.0921
            3   C8y C     7.0186   -7.7054
            4   C1y C     7.3203   -9.0625
            5   C8y C     4.1755   -9.0565
            6   N1x N     6.4473  -10.1602
            7   C5x C     5.0459  -10.1536
            8   C8x C     3.4735   -6.7274
            9   C8x C     2.1338   -7.1339
            10  C8x C     1.8140   -8.5061
            11  C8x C     2.8359   -9.4630
            12  N5x N     8.1789   -6.9220
            13  C8y C     8.0805   -5.5254
            14  C8y C     6.8213   -4.9121
            15  C8y C     5.6611   -5.6956
            16  C8x C     9.2407   -4.7419
            17  C8x C     9.1423   -3.3454
            18  C8x C     7.8832   -2.7321
            19  C8x C     6.7230   -3.5156
            20  O5x O     4.3998   -5.0813
            21  O5x O     4.4341  -11.4121
            22  C1b C     8.5624   -9.7300
            23  C1z C     9.7749   -9.0300
            24  C1y C    11.0060   -9.7410
            25  N1y N    12.0627   -8.7899
            26  C8y C    11.4846   -7.4910
            27  C8y C    10.0707   -7.6394
            28  C8x C    12.0542   -6.2121
            29  C8x C    11.2315   -5.0794
            30  C8x C     9.8175   -5.2278
            31  C8x C     9.2479   -6.5067
            32  N1x N    11.5841  -11.0399
            33  C1y C    12.9981  -10.8915
            34  C5x C    13.2938   -9.5009
            35  O1a O     9.7748  -10.4298
            36  O5x O    14.5708   -8.9326
            37  C1b C    13.9588  -11.9586
            38  C1c C    15.3588  -11.9586
            39  C1a C    16.0563  -13.1669
            40  C1a C    16.0463  -10.7672
BOND        46
            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     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    3  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    2  15 1
            18   13  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   14  19 1
            23   15  20 2
            24    7  21 2
            25    4  22 1 #Down
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 2
            31   23  27 1
            32   26  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   27  31 1
            37   24  32 1
            38   32  33 1
            39   33  34 1
            40   25  34 1
            41   23  35 1
            42   34  36 2
            43   33  37 1 #Down
            44   37  38 1
            45   38  39 1
            46   38  40 1


entry: C11689
name: --- - Curacin A
formula: C23H35NOS
kcf:
ATOM        26
            1   C1y C    20.7333  -16.1375
            2   C1x C    21.1458  -16.8541
            3   C1y C    21.5569  -16.1359
            4   C2b C    10.0792  -14.4083
            5   C1b C    10.7958  -13.9958
            6   C1c C    11.5125  -14.4041
            7   C1b C    12.2292  -13.9916
            8   C1b C    12.9458  -14.4000
            9   C2c C    13.6625  -13.9875
            10  C2b C    14.3792  -14.3958
            11  C2b C    15.0917  -13.9833
            12  C2b C    15.8083  -14.3916
            13  C1b C    16.5250  -13.9791
            14  C1b C    17.2417  -14.3875
            15  C2a C     9.3642  -13.9967
            16  C2b C    17.9590  -13.9727
            17  C1a C    13.6607  -13.1583
            18  O2a O    11.5143  -15.2333
            19  C1a C    10.7966  -15.6515
            20  C2b C    18.7875  -13.9708
            21  C1y C    19.5042  -14.3833
            22  N2x N    19.5911  -15.2105
            23  C2y C    20.4004  -15.3868
            24  S2x S    20.8128  -14.6701
            25  C1x C    20.2627  -14.0535
            26  C1a C    21.9667  -15.4166
BOND        27
            1     6   7 1
            2    13  14 1
            3     4  15 2
            4     7   8 1
            5    14  16 1
            6     1   2 1
            7     9  17 1
            8     8   9 1
            9     6  18 1 #Up
            10    4   5 1
            11   18  19 1
            12    9  10 2
            13   16  20 2
            14    1   3 1
            15   21  20 1 #Down
            16   10  11 1
            17    5   6 1
            18   11  12 2
            19    3   2 1
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 1
            24   25  21 1
            25    1  23 1 #Up
            26   12  13 1
            27    3  26 1 #Up


entry: C11690
name: --- - Epibatidine
formula: C11H13ClN2
kcf:
ATOM        14
            1   C1y C     9.7266   -4.2742
            2   C1x C     9.0266   -4.6450
            3   C1y C     8.7266   -5.2867
            4   C1y C     9.4266   -5.0284
            5   C1x C    10.0307   -5.3450
            6   C1x C    10.3724   -4.6575
            7   N1x N     9.4682   -3.5867
            8   C8y C     6.5950   -6.5432
            9   N5x N     7.3131   -6.9493
            10  C8x C     8.0247   -6.5289
            11  C8y C     8.0161   -5.7061
            12  C8x C     7.2980   -5.3000
            13  C8x C     6.5885   -5.7167
            14  X   Cl    5.8840   -6.9617
BOND        16
            1     4   7 1 #Up
            2     1   2 1
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     5   6 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13   8 2
            13    6   1 1
            14    8  14 1
            15   11   3 1
            16    1   7 1


entry: C11691
name: --- - Stemmadenine
formula: C21H26N2O3
kcf:
ATOM        26
            1   C8y C    10.0982   -8.9743
            2   C8y C    10.1229   -9.7573
            3   C8x C     8.7417   -9.0087
            4   C8x C     8.7688   -9.7917
            5   C8x C     9.4566  -10.1596
            6   C8x C     9.4106   -8.5979
            7   C1z C    12.0783   -9.2663
            8   C1y C    12.3900   -8.5511
            9   C1x C    11.9280   -7.9217
            10  C1x C    11.1545   -8.0096
            11  N1y N    10.5690   -7.4876
            12  C1x C     9.8913   -7.8810
            13  C1x C    10.0596   -8.6487
            14  C1x C    11.0451   -6.8690
            15  C2y C    12.8658   -7.9325
            16  C7a C    12.5452   -9.8915
            17  O7a O    13.3158   -9.8023
            18  O7a O    12.2310  -10.6073
            19  C1a C    13.7839  -10.4305
            20  C8y C    11.3045   -9.3561
            21  C8y C    10.8380   -8.7255
            22  C2b C    13.5792   -8.3417
            23  C1a C    13.5792   -9.1625
            24  N4x N    10.9046   -9.9310
            25  C1b C    11.6833   -9.9375
            26  O1a O    11.6792  -10.7125
BOND        29
            1    12  13 1
            2    21  13 1 #Up
            3    11  14 1
            4     1   2 2
            5     8  15 1
            6    14  15 1
            7     3   4 1
            8     7  16 1
            9    20   7 1
            10   16  17 1
            11    7   8 1
            12   16  18 2
            13    8   9 1
            14   17  19 1
            15    9  10 1
            16    4   5 2
            17    5   2 1
            18   20  21 2
            19   21   1 1
            20    2  24 1
            21   24  20 1
            22    1   6 1
            23   15  22 2
            24    6   3 2
            25   22  23 1
            26   10  11 1
            27    7  25 1 #Up
            28   11  12 1
            29   25  26 1


entry: C11692
name: --- - Tetrodotoxin
formula: C11H17N3O8
kcf:
ATOM        22
            1   C1y C     9.7840   -8.6788
            2   C1y C    10.8665   -9.4735
            3   C1z C    11.3161   -8.7607
            4   C1y C    11.7043   -9.2401
            5   N1x N    12.0608   -9.0358
            6   N1x N    12.4903   -9.5554
            7   C2y C    12.8378   -8.8420
            8   C1z C     9.3302   -9.3916
            9   C1y C    10.1680   -9.1582
            10  C1y C    10.5245   -8.9539
            11  O2x O    10.1653   -8.2724
            12  C1z C    10.5302   -7.5853
            13  O2x O     9.7753   -7.8500
            14  C1y C    11.3073   -7.9079
            15  O0  O    10.5250   -6.7208 #-
            16  C1b C     8.5875   -8.9583
            17  O1a O     7.8458   -9.3875
            18  O1a O     9.0145  -10.1922
            19  O1a O    11.4792  -10.0667
            20  N2a N    13.5292   -8.4417 #+
            21  O1a O    12.0201   -7.4251
            22  O1a O    10.6917   -8.3500
BOND        25
            1     1   8 1
            2     8   9 1
            3     1  10 1
            4     9   2 1
            5    10   3 1
            6    11  12 1
            7     9  11 1
            8     1  13 1
            9     3  14 1
            10   14  12 1
            11   12  13 1
            12    6   7 1
            13   12  15 1
            14    8  16 1
            15   16  17 1
            16    2   3 1
            17    8  18 1
            18    2   4 1
            19    4  19 1
            20    3   5 1
            21    7  20 2
            22    4   6 1
            23   14  21 1 #Up
            24    5   7 1
            25   10  22 1


entry: C11694
name: --- - Quinoline-3-carboxamides
formula: C21H14FN3O2
kcf:
ATOM        27
            1   C8y C     3.0592   -2.4876
            2   N4y N     3.7764   -2.9083
            3   C8y C     3.0626   -1.6600
            4   C8x C     2.3488   -2.9049
            5   C8y C     3.7730   -3.7359
            6   C8x C     4.4971   -2.4945
            7   C8y C     3.7833   -1.2497
            8   C8x C     2.3488   -1.2462
            9   C8y C     1.6281   -2.4876
            10  C8x C     3.0557   -4.1428
            11  C8x C     4.4936   -4.1497
            12  C8y C     4.5005   -1.6635
            13  C8x C     1.6281   -1.6600
            14  C8x C     3.0523   -4.9738
            15  C8x C     4.4902   -4.9807
            16  C8y C     3.7695   -5.3911
            17  X   F     3.7657   -6.2161
            18  C5a C     5.2158   -1.2524
            19  O5x O     3.7857   -0.4247
            20  C8y C     0.9134   -2.8997
            21  O5a O     5.9295   -1.6663
            22  N1a N     5.2174   -0.4274
            23  C8x C     0.2034   -2.4880
            24  C8x C    -0.5114   -2.9001
            25  N5x N    -0.5119   -3.7251
            26  C8x C     0.2023   -4.1380
            27  C8x C     0.9171   -3.7259
BOND        30
            1     6  12 2
            2     8  13 1
            3    10  14 1
            4    11  15 2
            5    14  16 2
            6     7  12 1
            7     9  13 2
            8    15  16 1
            9    16  17 1
            10    1   2 1
            11   12  18 1
            12    1   3 1
            13    7  19 2
            14    1   4 2
            15    9  20 1
            16    2   5 1
            17   18  21 2
            18    2   6 1
            19   18  22 1
            20    3   7 1
            21    3   8 2
            22    4   9 1
            23    5  10 2
            24    5  11 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  20 1


entry: C11695
name: --- - Anandamide - Arachidonylethanolamide - N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide
formula: C22H37NO2
kcf:
ATOM        25
            1   C2b C     2.1732   -4.6480
            2   C2b C     3.0010   -4.6480
            3   C1b C     1.4557   -5.0637
            4   C1b C     3.7225   -5.0637
            5   C2b C     0.7376   -4.6480
            6   C2b C     4.4441   -4.6480
            7   C2b C    -0.0936   -4.6480
            8   C2b C     5.2720   -4.6480
            9   C1b C    -0.8083   -5.0637
            10  C1b C     5.9935   -5.0637
            11  C1b C    -1.5292   -4.6480
            12  C2b C     6.7074   -4.6480
            13  C1b C    -2.2508   -5.0637
            14  C2b C     7.5388   -4.6480
            15  C5a C    -2.9689   -4.6480
            16  C1b C     8.2603   -5.0637
            17  O5a O    -2.9689   -3.8159
            18  C1b C     8.9784   -4.6480
            19  C1b C     9.6958   -5.0637
            20  C1b C    10.4139   -4.6480
            21  C1a C    11.1314   -5.0637
            22  N1b N    -3.6843   -5.0610
            23  C1b C    -4.4030   -4.6463
            24  C1b C    -5.1184   -5.0592
            25  O1a O    -5.8371   -4.6403
BOND        24
            1     3   5 1
            2     4   6 1
            3     5   7 2
            4     6   8 2
            5     7   9 1
            6     8  10 1
            7     9  11 1
            8    10  12 1
            9    11  13 1
            10   12  14 2
            11   13  15 1
            12   14  16 1
            13   15  17 2
            14   16  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   15  22 1
            19    1   2 2
            20   22  23 1
            21    1   3 1
            22   23  24 1
            23    2   4 1
            24   24  25 1


entry: C11696
name: --- - Practolol
formula: C14H22N2O3
kcf:
ATOM        19
            1   C8y C    25.5326  -19.6783
            2   C8x C    26.7378  -18.9587
            3   C8x C    24.3098  -18.9936
            4   O2a O    25.5501  -21.0765
            5   C8x C    26.7145  -17.5602
            6   C8x C    24.2923  -17.5954
            7   C1b C    24.3449  -21.7904
            8   C8y C    25.4917  -16.8758
            9   C1c C    23.1280  -21.1117
            10  N1b N    25.4683  -15.4773
            11  C1b C    21.9226  -21.8255
            12  O1a O    23.1046  -19.7074
            13  C5a C    26.6677  -14.7577
            14  N1b N    20.6998  -21.1410
            15  C1a C    27.8904  -15.4364
            16  O5a O    26.6443  -13.3535
            17  C1c C    19.5004  -21.8606
            18  C1a C    18.2775  -21.1761
            19  C1a C    19.5180  -23.2589
BOND        19
            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 #Down
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19    6   8 2


entry: C11697
name: --- - Levcromakalim - (-)-Cromakalim
formula: C16H18N2O3
kcf:
ATOM        21
            1   O2x O    27.5063  -22.2416
            2   C1z C    28.7144  -21.5417
            3   C1y C    28.7144  -20.1419
            4   C1y C    27.5063  -19.4420
            5   N1y N    27.5080  -18.0421
            6   C5x C    28.6452  -17.2139
            7   C1x C    28.2144  -15.8819
            8   C1x C    26.8145  -15.8802
            9   C1x C    26.3801  -17.2110
            10  O5x O    29.9765  -17.6466
            11  C8y C    26.2911  -21.5417
            12  C8y C    26.2911  -20.1419
            13  C8x C    25.0787  -19.4420
            14  C8y C    23.8664  -20.1419
            15  C8x C    23.8664  -21.5417
            16  C8x C    25.0787  -22.2416
            17  C3b C    22.6542  -19.4420
            18  N3a N    21.4524  -18.7208
            19  C1a C    29.9271  -22.2408
            20  C1a C    29.9179  -20.8347
            21  O1a O    29.9271  -19.4428
BOND        23
            1     4  12 1
            2     6  10 2
            3     4   5 1 #Up
            4    11   1 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  11 2
            14    5   6 1
            15   14  17 1
            16    6   7 1
            17   17  18 3
            18    7   8 1
            19    2  19 1
            20    8   9 1
            21    2  20 1
            22    9   5 1
            23    3  21 1 #Down


entry: C11698
name: --- - UH-301
formula: C16H24FNO
kcf:
ATOM        19
            1   C8x C     3.3833   -5.6708
            2   C8x C     3.3833   -6.5000
            3   C8y C     4.1037   -6.9167
            4   C8y C     4.1037   -5.2583
            5   C8y C     4.8199   -5.6708
            6   C8y C     4.8163   -6.5000
            7   C1x C     5.5332   -6.9197
            8   C1x C     6.2494   -6.5061
            9   C1y C     6.2530   -5.6769
            10  C1x C     5.5403   -5.2614
            11  O1a O     4.1047   -4.4292
            12  X   F     4.1056   -7.7458
            13  N1c N     6.9733   -5.2675
            14  C1b C     7.6902   -5.6830
            15  C1b C     6.9769   -4.4383
            16  C1b C     7.6867   -6.5122
            17  C1a C     8.4036   -6.9319
            18  C1b C     6.2600   -4.0186
            19  C1a C     6.2635   -3.1895
BOND        20
            1     8   9 1
            2     9  10 1
            3    10   5 1
            4     4  11 1
            5     1   2 2
            6     3  12 1
            7     2   3 1
            8     9  13 1
            9     3   6 2
            10   13  14 1
            11    5   4 2
            12   13  15 1
            13    4   1 1
            14   14  16 1
            15    5   6 1
            16   16  17 1
            17    6   7 1
            18   15  18 1
            19    7   8 1
            20   18  19 1


entry: C11699
name: --- - HR 780 - Glenvastatin
formula: C27H26FNO3
kcf:
ATOM        32
            1   C8y C     5.8608   -6.7205
            2   N5x N     5.1442   -6.3034
            3   C8y C     5.1466   -5.4712
            4   C8x C     5.8669   -5.0619
            5   C8y C     6.5835   -5.4791
            6   C8y C     6.5798   -6.3055
            7   C2b C     7.2969   -6.7218
            8   C2b C     8.0180   -6.3094
            9   C8y C     7.3013   -5.0650
            10  C1c C     5.8583   -7.5456
            11  C1a C     6.5751   -7.9623
            12  C1a C     5.1405   -7.9594
            13  C8y C     4.4305   -5.0532
            14  C8x C     7.3043   -4.2369
            15  C8x C     8.0219   -3.8229
            16  C8y C     8.7389   -4.2395
            17  C8x C     8.7380   -5.0702
            18  C8x C     8.0168   -5.4821
            19  C8x C     3.7162   -5.4641
            20  C8x C     3.0002   -5.0460
            21  C8x C     3.0026   -4.2154
            22  C8x C     3.7248   -3.8048
            23  C8x C     4.4408   -4.2228
            24  C1y C     8.7351   -6.7257
            25  O7x O     9.4495   -6.3078
            26  C7x C    10.1667   -6.7240
            27  C1x C    10.1662   -7.5547
            28  C1y C     9.4451   -7.9671
            29  C1x C     8.7280   -7.5508
            30  O7x O    10.8877   -6.3117
            31  X   F     9.4602   -3.8275
            32  O1a O     9.4447   -8.7978
BOND        35
            1     9  14 1
            2    14  15 2
            3    15  16 1
            4    16  17 2
            5    17  18 1
            6    18   9 2
            7     5   9 1
            8     3   4 1
            9     1  10 1
            10    4   5 2
            11   10  11 1
            12   13  19 1
            13   19  20 2
            14   20  21 1
            15   21  22 2
            16   22  23 1
            17   23  13 2
            18    5   6 1
            19   24   8 1 #Up
            20   10  12 1
            21    6   1 2
            22    3  13 1
            23    6   7 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  24 1
            30    1   2 1
            31   26  30 2
            32    7   8 2
            33   16  31 1
            34    2   3 2
            35   28  32 1 #Down


entry: C11700
name: --- - 10-Deacetylbaccatin III
formula: C29H36O10
kcf:
ATOM        39
            1   C1y C     6.2360   -5.9843
            2   C1z C     6.8967   -6.3586
            3   C1y C     5.7657   -6.5000
            4   C1z C     6.2360   -5.2208
            5   C1y C     7.5573   -5.9843
            6   C1x C     7.5849   -6.7992
            7   O7a O     6.8898   -7.1841
            8   C1z C     4.2901   -6.4897
            9   O7a O     5.7720   -7.7585
            10  C5x C     5.2356   -4.5843
            11  C1y C     6.8967   -4.8422
            12  C1a C     6.2877   -4.4567
            13  O2x O     8.2007   -6.4172
            14  C1x C     7.5573   -5.2208
            15  C7a C     7.6022   -7.6005
            16  C1z C     4.2901   -5.7221
            17  C1x C     3.6294   -6.8751
            18  O1a O     4.2797   -7.2323
            19  C7a C     5.1086   -8.1302
            20  C1y C     3.6329   -4.5877
            21  O5x O     5.2494   -3.7486
            22  O1a O     6.9001   -4.0748
            23  C1a C     8.3172   -7.1978
            24  O7a O     7.5953   -8.4261
            25  C2y C     3.6294   -5.3477
            26  C1a C     4.9301   -5.1415
            27  C1a C     4.9638   -6.0636
            28  C1y C     2.9689   -6.4897
            29  C8y C     5.0983   -8.8935
            30  O7a O     4.4549   -7.7419
            31  O1a O     2.9723   -4.2065
            32  C2y C     2.9689   -5.7221
            33  O1a O     2.2618   -6.8351
            34  C8x C     4.4376   -9.2652
            35  C8x C     5.7623   -9.2824
            36  C1a C     2.3124   -5.3477
            37  C8x C     4.4238  -10.0259
            38  C8x C     5.7485  -10.0424
            39  C8x C     5.0845  -10.4210
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   29  34 2
            34   29  35 1
            35   32  36 1
            36   34  37 1
            37   35  38 2
            38   37  39 2
            39    6  13 1
            40   11  14 1
            41   20  25 1
            42   28  32 1
            43   38  39 1


entry: C11701
name: --- - UK-47265
formula: C13H12Cl2N6O
kcf:
ATOM        22
            1   C8y C     0.9712   -2.1879
            2   C1d C     0.9712   -3.5603
            3   C8y C     1.6643   -1.7845
            4   C8x C     0.2712   -1.7845
            5   C1b C     0.2747   -3.9638
            6   C1b C     1.6678   -3.9638
            7   O1a O     0.9712   -4.3638
            8   C8x C     1.6643   -0.9810
            9   X   Cl    2.3643   -2.1879
            10  C8x C     0.2712   -0.9810
            11  N4y N    -0.4253   -3.5603
            12  N4y N     2.3678   -3.5569
            13  C8y C     0.9712   -0.5776
            14  C8x C    -0.5046   -2.7603
            15  N5x N    -1.1529   -3.8879
            16  C8x C     2.4436   -2.7638
            17  N5x N     3.0954   -3.8879
            18  X   Cl    0.9712    0.2293
            19  N5x N    -1.2908   -2.5948
            20  C8x C    -1.6943   -3.2948
            21  N5x N     3.2299   -2.5914
            22  C8x C     3.6367   -3.2914
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 2
            22   10  13 1
            23   19  20 1
            24   21  22 1


entry: C11702
name: --- - Tienilic acid - Ticrynafen
formula: C13H8Cl2O4S
kcf:
ATOM        20
            1   C8y C    23.8039  -17.2229
            2   C8y C    23.8039  -18.6233
            3   C8x C    25.0166  -19.3235
            4   C8x C    26.2294  -18.6233
            5   C8y C    26.2294  -17.2229
            6   C8y C    25.0166  -16.5227
            7   X   Cl   25.0166  -15.1225
            8   X   Cl   22.5911  -16.5227
            9   O2a O    22.5911  -19.3235
            10  C1b C    21.3953  -18.6329
            11  C6a C    20.2075  -19.3186
            12  O6a O    19.0160  -18.6304
            13  O6a O    20.2073  -20.7237
            14  C5a C    27.4609  -16.5117
            15  C8y C    28.6664  -17.2076
            16  O5a O    27.4606  -15.1224
            17  C8x C    28.8144  -18.6118
            18  C8x C    30.1956  -18.9050
            19  C8x C    30.9013  -17.6821
            20  S2x S    29.9562  -16.6330
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    5  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 1


entry: C11703
name: --- - L-Isoprenaline - Levisoprenaline
formula: C11H17NO3
kcf:
ATOM        15
            1   C8y C    21.9292  -16.7156
            2   C8x C    21.9292  -18.1316
            3   C8x C    20.7113  -16.0163
            4   C1c C    23.1354  -16.0163
            5   C8x C    20.7113  -18.8426
            6   C8y C    19.4991  -16.7156
            7   C1b C    24.3475  -16.7099
            8   O1a O    23.1354  -14.6178
            9   C8y C    19.4991  -18.1316
            10  N1b N    25.5478  -16.0106
            11  O1a O    18.2871  -18.8192
            12  O1a O    18.2918  -16.0184
            13  C1c C    26.7580  -16.7029
            14  C1a C    27.9625  -16.0011
            15  C1a C    26.7634  -18.0971
BOND        15
            1     2   5 1
            2     3   6 2
            3     4   7 1
            4     4   8 1 #Up
            5     5   9 2
            6     7  10 1
            7     9  11 1
            8     6   9 1
            9     6  12 1
            10    1   2 2
            11   10  13 1
            12    1   3 1
            13   13  14 1
            14    1   4 1
            15   13  15 1


entry: C11704
name: --- - DuP 697
formula: C17H12BrFO2S2
kcf:
ATOM        23
            1   C8y C     9.7836   -4.9738
            2   C8y C    10.6043   -4.9738
            3   C8y C     9.3043   -5.6359
            4   C8x C     9.5250   -4.1876
            5   C8y C    11.0836   -5.6359
            6   S2x S    10.8595   -4.1876
            7   C8x C     8.4802   -5.6290
            8   C8x C     9.7043   -6.3497
            9   C8y C    10.1940   -3.7048
            10  C8x C    10.6871   -6.3531
            11  C8x C    11.9112   -5.6221
            12  C8x C     8.0629   -6.3359
            13  C8x C     9.2905   -7.0566
            14  C8x C    11.1112   -7.0566
            15  C8x C    12.3285   -6.3255
            16  C8y C     8.4698   -7.0497
            17  C8y C    11.9285   -7.0428
            18  S4a S     8.0526   -7.7566
            19  X   F    12.3526   -7.7462
            20  C1a C     7.4905   -8.4980
            21  O3c O     8.7353   -8.2186
            22  O3c O     7.3664   -7.2531
            23  X   Br   10.1875   -2.8792
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 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   18  22 2
            22    6   9 1
            23   13  16 2
            24   15  17 1
            25    9  23 1


entry: C11705
name: --- - SC-58125
formula: C17H12F4N2O2S
kcf:
ATOM        26
            1   N4y N     9.9086   -4.1280
            2   C8y C    10.7293   -4.1280
            3   C8y C     9.4293   -4.7901
            4   N5x N     9.6500   -3.3418
            5   C8y C    11.2086   -4.7901
            6   C8x C    10.9845   -3.3418
            7   C8x C     8.6052   -4.7832
            8   C8x C     9.8293   -5.5039
            9   C8y C    10.3190   -2.8590
            10  C8x C    10.8121   -5.5073
            11  C8x C    12.0362   -4.7763
            12  C8x C     8.1879   -5.4901
            13  C8x C     9.4155   -6.2108
            14  C1d C    10.3190   -2.0384
            15  C8x C    11.2362   -6.2108
            16  C8x C    12.4535   -5.4797
            17  C8y C     8.5948   -6.2039
            18  X   F    10.3155   -1.3073
            19  X   F     9.4431   -2.0487
            20  X   F    11.1466   -2.0487
            21  C8y C    12.0535   -6.1970
            22  S4a S     8.1776   -6.9108
            23  X   F    12.4776   -6.9004
            24  C1a C     7.6155   -7.6522
            25  O3c O     8.8603   -7.3728
            26  O3c O     7.4914   -6.4073
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   22  26 2
            26    6   9 1
            27   13  17 2
            28   16  21 1


entry: C11706
name: --- - SC-57666
formula: C18H17FO2S
kcf:
ATOM        22
            1   C2y C     6.6544   -4.1238
            2   C2y C     7.4751   -4.1238
            3   C8y C     6.1751   -4.7859
            4   C1x C     6.3958   -3.3376
            5   C8y C     7.9544   -4.7859
            6   C1x C     7.7303   -3.3376
            7   C8x C     5.3510   -4.7790
            8   C8x C     6.5751   -5.4997
            9   C1x C     7.0648   -2.8548
            10  C8x C     7.5579   -5.5031
            11  C8x C     8.7820   -4.7721
            12  C8x C     4.9337   -5.4859
            13  C8x C     6.1613   -6.2066
            14  C8x C     7.9820   -6.2066
            15  C8x C     9.1993   -5.4755
            16  C8y C     5.3406   -6.1997
            17  C8y C     8.7993   -6.1928
            18  S4a S     4.9234   -6.9066
            19  X   F     9.2234   -6.8962
            20  C1a C     4.3613   -7.6480
            21  O3c O     5.6061   -7.3686
            22  O3c O     4.2372   -6.4031
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   18  22 2
            22    6   9 1
            23   13  16 2
            24   15  17 1


entry: C11707
name: --- - Pronethalol - Pronetalol
formula: C15H19NO
kcf:
ATOM        17
            1   C8x C    -0.7208   -5.8958
            2   C8x C    -0.7208   -6.7250
            3   C8x C    -0.0005   -7.1417
            4   C8x C    -0.0005   -5.4833
            5   C8y C     0.7157   -5.8958
            6   C8y C     0.7122   -6.7250
            7   C8x C     1.4290   -7.1447
            8   C8x C     2.1494   -6.7311
            9   C8y C     2.1530   -5.9019
            10  C8x C     1.4361   -5.4864
            11  C1c C     2.8692   -5.4925
            12  C1b C     3.5860   -5.9080
            13  O1a O     2.8727   -4.6633
            14  N1b N     4.3064   -5.4986
            15  C1c C     5.0233   -5.9141
            16  C1a C     5.7437   -5.5047
            17  C1a C     5.0198   -6.7433
BOND        18
            1     6   7 1
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10   5 1
            6     9  11 1
            7     1   2 2
            8    11  12 1
            9     2   3 1
            10   11  13 1
            11    3   6 2
            12   12  14 1
            13    5   4 2
            14   14  15 1
            15    4   1 1
            16   15  16 1
            17    5   6 1
            18   15  17 1


entry: C11708
name: --- - Sultopride
formula: C17H26N2O4S
kcf:
ATOM        24
            1   S4a S    21.5627  -15.7225
            2   C1b C    20.3656  -15.0205
            3   O3c O    22.2647  -14.5252
            4   O3c O    20.8528  -16.9215
            5   C8y C    22.7774  -16.4281
            6   C8x C    22.7632  -17.8306
            7   C8x C    23.9778  -18.5361
            8   C8x C    23.9863  -15.7250
            9   C8y C    25.2008  -16.4307
            10  C8y C    25.1925  -17.8309
            11  O2a O    26.3975  -18.5394
            12  C5a C    26.4205  -15.7423
            13  N1b N    27.6254  -16.4507
            14  C1b C    28.8108  -18.5541
            15  C1b C    28.8378  -15.7616
            16  C1y C    30.0396  -16.4705
            17  N1y N    30.0287  -17.8751
            18  C1x C    31.3513  -18.3189
            19  C1x C    32.1916  -17.1959
            20  C1x C    31.3765  -16.0559
            21  O5a O    26.3590  -14.3351
            22  C1a C    28.8648  -19.9614
            23  C1a C    26.3829  -19.9432
            24  C1a C    19.1399  -15.7184
BOND        25
            1    13  12 1
            2    12   9 1
            3     1   4 2
            4     5   6 2
            5     6   7 1
            6    14  17 1
            7    16  15 1
            8    15  13 1
            9     7  10 2
            10    9   8 2
            11    8   5 1
            12    1   5 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  16 1
            18    1   2 1
            19   12  21 2
            20    1   3 2
            21   14  22 1
            22    9  10 1
            23   10  11 1
            24   11  23 1
            25    2  24 1


entry: C11709
name: --- - DU 122290
formula: C19H26N2O3S
kcf:
ATOM        25
            1   S4a S    -1.4504   -5.2166
            2   C1b C    -2.2487   -5.2166
            3   O3c O    -1.4504   -4.4141
            4   O3c O    -1.4539   -6.0182
            5   C8y C    -0.6421   -5.2132
            6   C8x C    -0.2390   -5.9107
            7   C8x C     0.5693   -5.9074
            8   C8x C    -0.2448   -4.5110
            9   C8y C     0.5636   -4.5076
            10  C8y C     0.9648   -5.2065
            11  O2a O     1.7690   -5.2075
            12  C8y C     0.9665   -3.8098
            13  N4x N     1.7707   -3.8107
            14  C1b C     2.9730   -4.5111
            15  C8y C     2.1739   -3.1188
            16  C1y C     2.9767   -3.1209
            17  N1y N     3.3822   -3.8185
            18  C1x C     4.1714   -3.6538
            19  C1x C     4.2556   -2.8519
            20  C1x C     3.5211   -2.5231
            21  C1a C     3.3767   -5.2158
            22  C1a C    -2.6528   -4.5146
            23  C8x C     0.5632   -3.1115
            24  C8x C     1.7716   -2.4157
            25  C1a C     2.1723   -5.9058
BOND        27
            1    12   9 1
            2     1   4 2
            3     5   6 2
            4     6   7 1
            5    14  17 1
            6    16  15 1
            7    15  13 1
            8     7  10 2
            9     9   8 2
            10    8   5 1
            11    1   5 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  16 1
            17    1   2 1
            18   14  21 1
            19    1   3 2
            20    2  22 1
            21    9  10 1
            22   12  23 2
            23   10  11 1
            24   15  24 2
            25   23  24 1
            26   13  12 1
            27   11  25 1


entry: C11710
name: --- - Devazepide - MK-329
formula: C25H20N4O2
kcf:
ATOM        31
            1   C2y C    24.7801  -15.3443
            2   C8y C    23.9377  -14.2343
            3   C8y C    24.2730  -12.8770
            4   N1y N    25.5344  -12.2988
            5   N2x N    26.1863  -15.2995
            6   C5x C    26.7884  -12.9213
            7   C1y C    27.0750  -14.2904
            8   C8x C    23.2656  -11.9083
            9   C8x C    21.9231  -12.2966
            10  C8x C    21.5878  -13.6538
            11  C8x C    22.5953  -14.6222
            12  C8y C    24.1454  -16.5944
            13  C8x C    22.7433  -16.5944
            14  C1a C    25.5561  -10.9234
            15  C8x C    22.0431  -17.8073
            16  C8x C    22.7433  -19.0201
            17  C8x C    24.1454  -19.0201
            18  C8x C    24.8456  -17.8073
            19  N1b N    28.2879  -14.9906
            20  C5a C    29.5007  -14.2904
            21  O5x O    27.8980  -12.0633
            22  C8y C    30.6940  -14.9795
            23  O5a O    29.5009  -12.8843
            24  N4x N    30.6749  -16.3870
            25  C8y C    32.0006  -16.8383
            26  C8y C    32.8396  -15.7170
            27  C8x C    32.0323  -14.5726
            28  C8x C    34.2401  -15.7170
            29  C8x C    34.9266  -16.9055
            30  C8x C    34.2428  -18.0900
            31  C8x C    32.8395  -18.0901
BOND        35
            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    1  12 1
            14   12  13 1
            15    4  14 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 2
            21    7  19 1 #Up
            22   19  20 1
            23    6  21 2
            24   20  22 1
            25   20  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 2
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  25 2


entry: C11711
name: --- - Succinyl proline - Succinyl-L-proline
formula: C9H13NO5
kcf:
ATOM        15
            1   C1y C    10.2240   -7.7968
            2   C1x C    10.8944   -8.2778
            3   C1x C    10.6418   -9.0659
            4   C1x C     9.8143   -9.0684
            5   N1y N     9.5581   -8.2849
            6   C5a C     8.8438   -7.8720
            7   C1b C     8.1291   -8.2843
            8   C1b C     7.4149   -7.8714
            9   C6a C     6.7002   -8.2835
            10  O6a O     5.9859   -7.8707
            11  O6a O     6.6998   -9.1085
            12  O5a O     8.8442   -7.0470
            13  C6a C    10.2202   -6.9718
            14  O6a O     9.5058   -6.5630
            15  O6a O    10.9347   -6.5564
BOND        15
            1     2   3 1
            2     7   8 1
            3     3   4 1
            4     8   9 1
            5     4   5 1
            6     9  10 1
            7     5   1 1
            8     9  11 2
            9     6  12 2
            10    5   6 1
            11    1  13 1 #Down
            12    1   2 1
            13    6   7 1
            14   13  14 1
            15   13  15 2


entry: C11712
name: --- - Teprotide - pGlu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro
formula: C53H76N14O12
kcf:
ATOM        79
            1   N1y N    32.8509  -22.1950
            2   C1x C    32.4865  -23.5368
            3   C1x C    33.6360  -24.2912
            4   C1x C    34.7196  -23.4267
            5   C1y C    34.2329  -22.2040
            6   N1b N    30.4533  -19.4081
            7   C1c C    31.6538  -20.1120
            8   C1c C    32.8670  -19.4181
            9   C5a C    31.6482  -21.5026
            10  O5a O    30.4418  -22.1894
            11  C1b C    32.8728  -18.0275
            12  C1a C    34.0677  -20.1218
            13  C5a C    29.2415  -20.0971
            14  C1c C    28.2627  -19.1133
            15  N1b N    26.9304  -19.5383
            16  C1b C    28.6964  -17.7778
            17  C1b C    30.0465  -17.3451
            18  C5a C    30.0152  -15.9389
            19  O5a O    28.7911  -15.1587
            20  N1a N    31.2607  -15.2746
            21  N1y N    24.1977  -20.4437
            22  C1y C    25.2796  -21.2934
            23  C1x C    23.0619  -21.2363
            24  C1x C    24.8327  -22.6099
            25  C1x C    23.4814  -22.6436
            26  C5a C    26.6099  -20.8935
            27  O5a O    27.6701  -21.8670
            28  C5a C    24.2348  -19.0535
            29  O5a O    25.4563  -18.3871
            30  C1b C    24.3175  -16.1205
            31  C1b C    24.5525  -14.7496
            32  N1b N    25.8506  -14.2745
            33  C2c C    25.8395  -12.8778
            34  N2a N    24.5952  -12.1626
            35  N1a N    26.9860  -12.1812
            36  N1y N    18.6982  -19.3291
            37  C1y C    19.8091  -20.1554
            38  C1x C    17.5858  -20.1515
            39  C1x C    19.3845  -21.4817
            40  C1x C    18.0338  -21.4821
            41  C5a C    21.1240  -19.7252
            42  O5a O    22.2009  -20.6734
            43  C5a C    18.6955  -17.9385
            44  C1c C    17.4910  -17.2492
            45  C1b C    17.4882  -15.8489
            46  C8y C    18.8014  -15.3778
            47  C8y C    19.1961  -13.9665
            48  C8x C    19.9556  -16.1625
            49  C8y C    20.6211  -14.0268
            50  N4x N    21.0762  -15.3080
            51  C8x C    21.3151  -12.7853
            52  C8x C    20.5839  -11.5572
            53  C8x C    19.1511  -11.5179
            54  C8x C    18.4643  -12.8223
            55  N1b N    16.2818  -17.9431
            56  C5a C    15.0771  -17.2536
            57  C1x C    13.7673  -19.3295
            58  C1y C    13.8844  -17.9512
            59  C1x C    12.4115  -19.6236
            60  N1x N    12.6131  -17.3915
            61  C5x C    11.7234  -18.4044
            62  O5a O    15.0862  -15.8188
            63  O5a O    19.8977  -17.2446
            64  N1b N    21.4045  -18.3631
            65  C1c C    22.7233  -17.9214
            66  C1b C    23.0038  -16.5591
            67  O5a O    28.8762  -21.4463
            68  C5a C    35.4283  -21.4323
            69  N1y N    36.6378  -22.1132
            70  O5a O    35.4157  -20.0417
            71  C1a C    34.0792  -17.3407
            72  C1x C    36.8004  -23.4966
            73  C1x C    38.1632  -23.7679
            74  C1x C    38.8439  -22.5582
            75  C1y C    37.8994  -21.5351
            76  C6a C    38.1864  -20.1726
            77  O6a O    39.5053  -19.7305
            78  O6a O    37.1404  -19.2525
            79  O5x O    10.3401  -18.2611
BOND        85
            1    38  40 1
            2    39  40 1
            3    41  42 2
            4    37  41 1
            5     8  11 1
            6     8  12 1 #Down
            7     9   1 1
            8    13   6 1
            9    22  21 1
            10   21  23 1
            11   22  24 1 #Down
            12   23  25 1
            13   24  25 1
            14   26  27 2
            15   22  26 1
            16   44  45 1 #Up
            17   46  47 1
            18   46  48 2
            19   47  49 2
            20   48  50 1
            21   49  50 1
            22   45  46 1
            23   49  51 1
            24   51  52 2
            25   52  53 1
            26   53  54 2
            27   54  47 1
            28    1   2 1
            29   44  55 1
            30   44  43 1
            31   21  28 1
            32   55  56 1
            33    6   7 1
            34   28  29 2
            35    2   3 1
            36    7   8 1 #Up
            37    3   4 1
            38    7   9 1
            39   58  57 1 #Down
            40   57  59 1
            41   58  60 1
            42   59  61 1
            43   60  61 1
            44   56  62 2
            45   58  56 1
            46    5   4 1 #Down
            47   43  63 2
            48   43  36 1
            49   14  15 1
            50   41  64 1
            51   30  31 1
            52   64  65 1
            53   31  32 1
            54   65  66 1 #Up
            55   66  30 1
            56   65  28 1
            57   26  15 1
            58   14  13 1
            59   33  34 2
            60   13  67 2
            61   33  35 1
            62    5  68 1
            63   32  33 1
            64   68  69 1
            65   14  16 1 #Up
            66   68  70 2
            67   17  16 1
            68   11  71 1
            69   18  19 2
            70   17  18 1
            71   18  20 1
            72    9  10 2
            73   69  72 1
            74   72  73 1
            75   73  74 1
            76   75  74 1 #Down
            77   75  69 1
            78    5   1 1
            79   75  76 1
            80   37  36 1
            81   76  77 1
            82   36  38 1
            83   76  78 2
            84   37  39 1 #Down
            85   61  79 2


entry: C11713
name: --- - beta-Naphthol - 2-Naphthol
formula: C10H8O
kcf:
ATOM        11
            1   C8x C    14.5125  -14.1958
            2   C8x C    14.5125  -15.0250
            3   C8x C    15.2287  -15.4375
            4   C8x C    15.2287  -13.7791
            5   C8y C    15.9449  -14.1958
            6   C8y C    15.9414  -15.0250
            7   C8x C    16.6582  -15.4405
            8   C8x C    17.3786  -15.0311
            9   C8y C    17.3822  -14.2019
            10  C8x C    16.6653  -13.7822
            11  O1a O    18.0959  -13.7791
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     5   4 1
            5     4   1 2
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   5 1
            12    9  11 1


entry: C11714
name: --- - alpha-Naphthol - 1-Naphthol
formula: C10H8O
kcf:
ATOM        11
            1   C8x C    14.8834  -13.7750
            2   C8x C    14.8834  -14.6000
            3   C8x C    15.5995  -15.0125
            4   C8x C    15.5995  -13.3625
            5   C8y C    16.3115  -13.7750
            6   C8y C    16.3080  -14.6000
            7   C8x C    17.0207  -15.0155
            8   C8x C    17.7369  -14.6061
            9   C8x C    17.7405  -13.7811
            10  C8y C    17.0278  -13.3656
            11  O1a O    17.0209  -12.5375
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     5   4 1
            5     4   1 2
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   5 1
            12   10  11 1


entry: C11715
name: --- - Lucanthone
formula: C20H24N2OS
kcf:
ATOM        24
            1   C8x C    14.0591   -5.7362
            2   C8x C    14.0520   -4.9071
            3   C8x C    13.3282   -4.4965
            4   C8x C    13.3423   -6.1548
            5   C8y C    12.6268   -5.7484
            6   C8y C    12.6233   -4.9192
            7   S2x S    11.9028   -4.5056
            8   C8y C    11.9099   -6.1639
            9   C8y C    11.1895   -5.7545
            10  C8y C    11.1900   -4.9274
            11  C8y C    10.4733   -4.5114
            12  C8x C     9.7563   -4.9267
            13  C8x C     9.7559   -5.7537
            14  C8y C    10.4725   -6.1655
            15  O5x O    11.9134   -6.9931
            16  N1b N    10.4721   -6.9947
            17  C1a C    10.4738   -3.6823
            18  C1b C     9.7532   -7.4109
            19  C1b C     9.0347   -6.9939
            20  N1c N     8.3159   -7.4102
            21  C1b C     7.6017   -6.9931
            22  C1b C     8.3155   -8.2393
            23  C1a C     7.6007   -8.6515
            24  C1a C     6.8827   -7.4052
BOND        26
            1     3   6 2
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     5   6 1
            9     8  15 2
            10    6   7 1
            11   14  16 1
            12    7  10 1
            13   11  17 1
            14    9   8 1
            15   16  18 1
            16    8   5 1
            17   18  19 1
            18    5   4 2
            19   19  20 1
            20    4   1 1
            21   20  21 1
            22   20  22 1
            23    1   2 2
            24   22  23 1
            25    2   3 1
            26   21  24 1


entry: C11716
name: --- - Mirasan
formula: C13H21ClN2
kcf:
ATOM        16
            1   C8x C     8.4426   -4.1333
            2   C8y C     8.4447   -3.3083
            3   C8y C     7.7295   -2.8982
            4   C8x C     7.0165   -3.3048
            5   C8x C     7.0145   -4.1298
            6   C8y C     7.7255   -4.5482
            7   N1b N     7.7224   -5.3732
            8   C1a C     7.7305   -2.0732
            9   X   Cl    9.1600   -2.9013
            10  C1b C     7.0064   -5.7831
            11  C1b C     6.2935   -5.3679
            12  N1c N     5.5775   -5.7820
            13  C1b C     4.8646   -5.3626
            14  C1b C     5.5744   -6.6069
            15  C1a C     4.8585   -7.0126
            16  C1a C     4.1485   -5.7767
BOND        16
            1     3   8 1
            2     2   3 1
            3     2   9 1
            4     3   4 2
            5     7  10 1
            6     4   5 1
            7    10  11 1
            8     5   6 2
            9    11  12 1
            10    6   1 1
            11   12  13 1
            12   12  14 1
            13    6   7 1
            14   14  15 1
            15    1   2 2
            16   13  16 1


entry: C11717
name: --- - D1927
formula: C21H36N4O5S
kcf:
ATOM        31
            1   C1x C     1.7291  -14.1250
            2   C5x C     1.9859  -13.3409
            3   N1y N     1.3166  -12.8542
            4   C5x C     0.6474  -13.3409
            5   C1x C     0.9041  -14.1250
            6   C1b C     1.3166  -12.0292
            7   C1b C     2.0311  -11.6166
            8   C1c C     2.0310  -10.7916
            9   C5a C     2.7455  -10.3791
            10  S1a S     1.3165  -10.3792
            11  N1b N     3.4600  -10.7916
            12  O5a O     2.7455   -9.5541
            13  C1c C     4.1744  -10.3791
            14  C5a C     4.8889  -10.7915
            15  C1b C     4.1744   -9.5541
            16  O5a O     4.8889  -11.6165
            17  N1b N     5.6034  -10.3790
            18  C1c C     4.8889   -9.1415
            19  C1a C     4.8888   -8.3165
            20  C1a C     5.6033   -9.5540
            21  C1c C     6.3179  -10.7915
            22  C5a C     7.0323  -10.3790
            23  C1d C     6.3179  -11.6165
            24  C1a C     5.6034  -12.0290
            25  C1a C     7.0324  -12.0290
            26  C1a C     6.3125  -12.4375
            27  O5x O     2.7792  -13.1208
            28  O5x O    -0.0708  -12.9250
            29  N1b N     7.7468  -10.7914
            30  C1a C     8.4613  -10.3789
            31  O5a O     7.0323   -9.5540
BOND        31
            1     2   3 1
            2    14  16 2
            3     7   8 1
            4    14  17 1
            5     3   4 1
            6    15  18 1
            7     8   9 1
            8    18  19 1
            9     4   5 1
            10   18  20 1
            11    8  10 1
            12   17  21 1
            13    5   1 1
            14   21  22 1
            15    9  11 1
            16   21  23 1
            17   23  24 1
            18    9  12 2
            19   23  25 1
            20    3   6 1
            21   23  26 1
            22   11  13 1
            23    2  27 2
            24    1   2 1
            25    4  28 2
            26   13  14 1
            27   22  29 1
            28    6   7 1
            29   29  30 1
            30   13  15 1 #Up
            31   22  31 2


entry: C11718
name: --- - L791456 - Etoricoxib
formula: C18H15ClN2O2S
kcf:
ATOM        24
            1   C8y C    34.0200  -17.8500
            2   C8y C    31.5700  -16.4500
            3   C8x C    31.5700  -17.8500
            4   C8x C    32.7600  -18.5500
            5   C8x C    34.0200  -16.4500
            6   C8x C    32.7600  -15.7500
            7   S4a S    30.3800  -15.7500
            8   C1a C    29.1200  -15.0500
            9   O3c O    31.0800  -14.5600
            10  O3c O    29.6800  -16.9400
            11  C8y C    35.2100  -18.5500
            12  C8y C    35.2100  -19.9500
            13  N5x N    36.4000  -20.6500
            14  C8x C    37.6600  -19.9500
            15  C8y C    37.6600  -18.5500
            16  C8x C    36.4700  -17.8500
            17  C8y C    34.0200  -20.5800
            18  C8x C    32.8300  -19.9500
            19  C8x C    31.5700  -20.5800
            20  C8y C    31.5700  -21.9800
            21  N5x N    32.7600  -22.6800
            22  C8x C    34.0200  -21.9800
            23  C1a C    30.3800  -22.6800
            24  X   Cl   38.9200  -17.8500
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   1 2
            4     1   5 1
            5     5   6 2
            6     2   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   12  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   20  23 1
            26   15  24 1


entry: C11719
name: --- - L787257
formula: C17H13ClN2O2S
kcf:
ATOM        23
            1   C8y C    11.2597   -6.9330
            2   C8x C    12.0844   -6.9273
            3   N5x N    12.5037   -7.6410
            4   C8x C    12.0954   -8.3652
            5   C8x C    11.2629   -8.3631
            6   C8x C    10.8514   -7.6443
            7   C8x C     8.7655   -6.9430
            8   C8y C     9.5928   -6.9372
            9   C8x C    10.0096   -7.6498
            10  C8x C     9.6004   -8.3684
            11  C8y C     8.7698   -8.3702
            12  C8x C     8.3567   -7.6573
            13  S4a S     8.3545   -9.0897
            14  C1a C     7.9392   -9.8164
            15  O3c O     7.6313   -8.6740
            16  O3c O     9.0821   -9.5063
            17  C8y C    10.0045   -4.7868
            18  C8x C    10.8318   -4.7810
            19  N5x N    11.2487   -5.4935
            20  C8y C    10.8394   -6.2122
            21  C8y C    10.0088   -6.2140
            22  C8x C     9.5957   -5.5010
            23  X   Cl    9.5715   -4.0664
BOND        25
            1    12   7 2
            2     7   8 1
            3    11  13 1
            4     9  10 1
            5    13  14 1
            6    13  15 2
            7    10  11 2
            8    13  16 2
            9     8   9 2
            10   11  12 1
            11    3   4 1
            12    4   5 2
            13    5   6 1
            14    6   1 2
            15    1   2 1
            16    2   3 2
            17   18  19 1
            18   19  20 2
            19   20  21 1
            20   21  22 2
            21   22  17 1
            22   17  23 1
            23   17  18 2
            24   21   8 1
            25   20   1 1


entry: C11720
name: --- - Enalaprilate - Enalaprilat
formula: C18H24N2O5
kcf:
ATOM        25
            1   N1y N    31.6120  -15.0359
            2   C1x C    31.6598  -13.6384
            3   C5a C    30.4277  -15.7326
            4   C1y C    32.9713  -15.5059
            5   C1x C    33.0268  -13.1981
            6   C1c C    29.2434  -15.0359
            7   O5a O    30.4277  -17.1260
            8   C1x C    33.8055  -14.4030
            9   N1b N    28.0590  -15.7326
            10  C1a C    29.3134  -13.6427
            11  C1c C    26.8050  -15.1057
            12  C1b C    25.6206  -15.8023
            13  C6a C    26.8050  -13.7123
            14  C1b C    24.3666  -15.1057
            15  O6a O    25.5510  -13.0156
            16  O6a O    27.9894  -12.9460
            17  C8y C    23.1823  -15.8023
            18  C8x C    21.9648  -15.1126
            19  C8x C    20.7607  -15.8208
            20  C8x C    20.7721  -17.2178
            21  C8x C    21.9896  -17.9076
            22  C8x C    23.1937  -17.1992
            23  C6a C    32.9713  -16.9029
            24  O6a O    31.7601  -17.6022
            25  O6a O    34.1784  -17.5999
BOND        26
            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    4  23 1 #Up
            25   23  24 2
            26   23  25 1


entry: C11721
name: --- - Candoxatrilat
formula: C20H33NO7
kcf:
ATOM        28
            1   C1z C    24.9521  -13.6660
            2   C1x C    26.0920  -12.8526
            3   C1x C    25.6667  -11.5142
            4   C1x C    24.2626  -11.5062
            5   C1x C    23.8245  -12.8361
            6   O2a O    21.3253  -11.5476
            7   C1b C    22.5343  -12.2538
            8   C1c C    22.5272  -13.6538
            9   C1b C    23.7361  -14.3599
            10  C6a C    21.3111  -14.3477
            11  O6a O    20.1023  -13.6416
            12  O6a O    21.3041  -15.7478
            13  C5a C    26.1611  -14.3722
            14  N1b N    27.3770  -13.6783
            15  O5a O    26.1539  -15.7722
            16  C1y C    28.5859  -14.3844
            17  C1x C    28.5727  -15.7839
            18  C1x C    29.7817  -16.4903
            19  C1y C    30.9976  -15.7963
            20  C1x C    31.0047  -14.3963
            21  C1x C    29.7957  -13.6901
            22  C6a C    32.2065  -16.5025
            23  C1b C    20.1324  -12.2289
            24  C1b C    18.9107  -11.5155
            25  O2a O    17.7063  -12.2026
            26  C1a C    16.4990  -11.4972
            27  O6a O    33.4183  -15.8111
            28  O6a O    32.1990  -17.9279
BOND        29
            1     4   5 1
            2    16  14 1 #Up
            3     6   7 1
            4     5   1 1
            5     8   7 1
            6     8   9 1
            7    16  17 1
            8    17  18 1
            9    18  19 1
            10   19  20 1
            11   20  21 1
            12   21  16 1
            13    1   2 1
            14   19  22 1 #Up
            15    8  10 1
            16   10  11 1
            17    2   3 1
            18   10  12 2
            19    9   1 1
            20    1  13 1
            21    3   4 1
            22   13  14 1
            23   13  15 2
            24    6  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 1
            29   22  28 2


entry: C11723
name: --- - Hexobarbitone - Hexobarbital
formula: C12H16N2O3
kcf:
ATOM        17
            1   C1x C    27.2206  -15.0108
            2   C1x C    27.2070  -13.6108
            3   C1x C    25.9848  -12.9227
            4   C2x C    24.7836  -13.6344
            5   C2y C    24.7972  -15.0344
            6   C1x C    26.0122  -15.7225
            7   C1z C    23.5912  -15.7454
            8   C5x C    22.3746  -15.0546
            9   N1x N    21.2384  -15.7656
            10  C5x C    21.1812  -17.1656
            11  N1y N    22.3997  -17.8545
            12  C5x C    23.6057  -17.1435
            13  C1a C    24.8163  -16.4342
            14  O5x O    24.8250  -17.8316
            15  C1a C    22.4123  -19.2543
            16  O5x O    19.9750  -17.8762
            17  O5x O    22.4331  -13.6548
BOND        18
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12   7 1
            10    6   1 1
            11    7  13 1
            12   12  14 2
            13    5   7 1
            14   11  15 1
            15    1   2 1
            16   10  16 2
            17    2   3 1
            18    8  17 2


entry: C11724
name: --- - Cycloguanil pamoate
formula: (C11H14ClN5)2. C23H16O6
kcf:
ATOM        63
            1   C2y C    18.3064  -19.6028
            2   N1y N    19.5441  -20.2857
            3   N2x N    17.1050  -20.3227
            4   C1z C    19.5055  -21.6930
            5   C2y C    17.0592  -21.7182
            6   N2x N    18.3671  -22.4083
            7   C8y C    20.7603  -19.5907
            8   C8x C    20.7603  -18.1877
            9   C8x C    21.9706  -20.2917
            10  C8x C    21.9765  -17.4856
            11  C8x C    23.1796  -19.5965
            12  C8y C    23.1856  -18.1936
            13  X   Cl   24.4048  -17.4915
            14  N1a N    18.3513  -18.1986
            15  N1a N    15.9242  -22.4447
            16  C1a C    20.2669  -22.9065
            17  C1a C    20.9798  -21.6925
            18  C8x C    29.7779  -21.4974
            19  C8x C    29.7779  -22.8772
            20  C8x C    30.9727  -23.5670
            21  C8x C    32.1677  -22.8772
            22  C8y C    32.1677  -21.4974
            23  C8y C    30.9727  -20.8076
            24  C8y C    33.3625  -20.8076
            25  C8y C    33.3625  -19.4278
            26  C8y C    32.1677  -18.7380
            27  C8x C    30.9727  -19.4278
            28  C1b C    35.2493  -21.6366
            29  C8y C    36.8424  -20.8176
            30  C8y C    38.0120  -21.4929
            31  C8y C    39.2069  -20.8029
            32  C8x C    39.2069  -19.4232
            33  C8y C    38.0372  -18.7480
            34  C8y C    36.8423  -19.4379
            35  C8x C    38.0120  -22.8726
            36  C8x C    39.2070  -23.5624
            37  C8x C    40.4018  -22.8725
            38  C8x C    40.4018  -21.4928
            39  C6a C    32.1677  -17.3584
            40  O6a O    33.3811  -16.6577
            41  O6a O    30.9914  -16.6792
            42  C6a C    38.0370  -17.3583
            43  O6a O    36.8565  -16.6769
            44  O6a O    39.2462  -16.6599
            45  O1a O    34.5594  -18.7368
            46  O1a O    35.6222  -18.7334
            47  C2y C    18.3064  -19.6028
            48  N1y N    19.5441  -20.2857
            49  C1z C    19.5055  -21.6930
            50  N2x N    18.3671  -22.4083
            51  C2y C    17.0592  -21.7182
            52  N2x N    17.1050  -20.3227
            53  N1a N    15.9242  -22.4447
            54  C1a C    20.2669  -22.9065
            55  C1a C    20.9798  -21.6925
            56  C8y C    20.7603  -19.5907
            57  C8x C    20.7603  -18.1877
            58  C8x C    21.9765  -17.4856
            59  C8y C    23.1856  -18.1936
            60  C8x C    23.1796  -19.5965
            61  C8x C    21.9706  -20.2917
            62  X   Cl   24.4048  -17.4915
            63  N1a N    18.3513  -18.1986
BOND        68
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  22 1
            5    22  23 2
            6    18  23 1
            7    22  24 1
            8    24  25 2
            9    25  26 1
            10   26  27 2
            11   23  27 1
            12   24  28 1
            13   28  29 1
            14   29  30 1
            15   30  31 2
            16   31  32 1
            17   32  33 2
            18   33  34 1
            19   29  34 2
            20   30  35 1
            21   35  36 2
            22   36  37 1
            23   37  38 2
            24   31  38 1
            25   26  39 1
            26   39  40 2
            27   39  41 1
            28   33  42 1
            29   42  43 2
            30   42  44 1
            31   25  45 1
            32   34  46 1
            33    1   2 1
            34    1   3 2
            35    2   4 1
            36    3   5 1
            37    4   6 1
            38    5   6 2
            39    7   2 1
            40    7   8 1
            41    7   9 2
            42    8  10 2
            43    9  11 1
            44   10  12 1
            45   11  12 2
            46   12  13 1
            47    1  14 1
            48    5  15 1
            49    4  16 1
            50    4  17 1
            51   47  48 1
            52   47  52 2
            53   48  49 1
            54   52  51 1
            55   49  50 1
            56   51  50 2
            57   56  48 1
            58   56  57 1
            59   56  61 2
            60   57  58 2
            61   61  60 1
            62   58  59 1
            63   60  59 2
            64   59  62 1
            65   47  63 1
            66   51  53 1
            67   49  54 1
            68   49  55 1


entry: C11725
name: --- - Avizafone - LDZ
formula: C22H27ClN4O3
kcf:
ATOM        30
            1   N1b N     4.6568   -3.3471
            2   C5a C     5.3771   -2.9334
            3   C1c C     6.0886   -3.3425
            4   C1b C     6.8011   -2.9300
            5   C1b C     7.5136   -3.3425
            6   C1b C     8.2261   -2.9300
            7   C1b C     8.9386   -3.3425
            8   N1a N     9.6511   -2.9300
            9   O5a O     5.3773   -2.1084
            10  N1a N     6.0898   -4.1675
            11  C8x C     1.7870   -5.8288
            12  C8y C     1.0695   -5.4134
            13  C8x C     1.0735   -4.5833
            14  C8x C     1.7893   -4.1701
            15  C8y C     2.5068   -4.5856
            16  C8y C     2.5086   -5.4142
            17  X   Cl    0.3522   -5.8282
            18  C5a C     3.2267   -5.8288
            19  O5a O     3.9433   -5.4126
            20  C8y C     3.2247   -6.6574
            21  N1c N     3.2272   -4.1719
            22  C5a C     3.2261   -3.3413
            23  C1a C     3.9451   -4.5868
            24  O5a O     2.5082   -2.9263
            25  C1b C     3.9443   -2.9312
            26  C8x C     3.9414   -7.0669
            27  C8x C     3.9430   -7.8977
            28  C8x C     3.2228   -8.3117
            29  C8x C     2.5048   -7.8972
            30  C8x C     2.5069   -7.0685
BOND        31
            1     2   3 1
            2     5   6 1
            3     1   2 1
            4     6   7 1
            5     3   4 1
            6     7   8 1
            7     2   9 2
            8     4   5 1
            9     3  10 1 #Down
            10   22  25 1
            11   11  12 2
            12   16  18 1
            13   12  13 1
            14   18  19 2
            15   13  14 2
            16   18  20 1
            17   14  15 1
            18   15  21 1
            19   15  16 2
            20   21  22 1
            21   16  11 1
            22   21  23 1
            23   22  24 2
            24   20  26 2
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  20 1
            30   12  17 1
            31   25   1 1


entry: C11726
name: --- - Chloramphenicol palmitate
formula: C27H42Cl2N2O6
kcf:
ATOM        37
            1   C8y C    26.5511  -15.4409
            2   C1c C    26.5504  -16.7909
            3   C8x C    25.3897  -14.7506
            4   C8x C    27.7369  -14.7520
            5   C1c C    27.7187  -17.4701
            6   O1a O    25.3759  -17.4633
            7   C8x C    25.3904  -13.3890
            8   C8x C    27.7375  -13.3904
            9   N1b N    28.8807  -16.7978
            10  C1b C    27.7043  -19.8430
            11  C8y C    26.5526  -12.7237
            12  C5a C    30.0487  -17.4771
            13  O7a O    26.5365  -20.5152
            14  N2b N    26.5535  -11.3667 #+
            15  C1c C    31.2165  -16.8115
            16  O5a O    30.0480  -18.8273
            17  O3a O    25.3921  -10.6944
            18  O0  O    27.7167  -10.6844 #-
            19  X   Cl   32.3845  -17.4839
            20  X   Cl   31.2229  -15.4548
            21  C7a C    25.3582  -19.8301
            22  C1b C    24.2049  -20.4912
            23  C1b C    23.0391  -19.8132
            24  O7a O    25.3619  -18.4390
            25  C1a C    21.8713  -20.4826
            26  C1b C    24.2049  -20.4912
            27  C1b C    23.0391  -19.8132
            28  C1b C    24.2049  -20.4912
            29  C1b C    23.0391  -19.8132
            30  C1b C    24.2049  -20.4912
            31  C1b C    23.0391  -19.8132
            32  C1b C    24.2049  -20.4912
            33  C1b C    23.0391  -19.8132
            34  C1b C    24.2049  -20.4912
            35  C1b C    23.0391  -19.8132
            36  C1b C    24.2049  -20.4912
            37  C1b C    23.0391  -19.8132
BOND        37
            1    15  19 1
            2    15  20 1
            3     8  11 1
            4     1   2 1
            5     1   3 2
            6     1   4 1
            7     2   5 1
            8     2   6 1 #Down
            9     3   7 1
            10    4   8 2
            11    5   9 1
            12    5  10 1
            13    7  11 2
            14    9  12 1
            15   10  13 1
            16   11  14 1
            17   12  15 1
            18   12  16 2
            19   14  17 2
            20   14  18 1
            21   13  21 1
            22   21  24 2
            23   21  22 1
            24   22  23 1
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  25 1


entry: C11727
name: --- - Chloramphenicol succinate
formula: C15H16Cl2N2O8
kcf:
ATOM        27
            1   C8y C    28.0551  -15.1827
            2   C1c C    28.0543  -16.5525
            3   C8x C    26.8777  -14.4791
            4   C8x C    29.2570  -14.4804
            5   C1c C    29.2385  -17.2381
            6   O1a O    26.8706  -17.2244
            7   C8x C    26.8785  -13.0978
            8   C8x C    29.2576  -13.0991
            9   N1b N    30.4166  -16.5596
            10  C1b C    29.2318  -19.4978
            11  C8y C    28.0565  -12.4194
            12  C5a C    31.6005  -17.2452
            13  O7a O    28.0413  -20.1763
            14  N2b N    28.0574  -11.0497 #+
            15  C1c C    32.7914  -16.5666
            16  O5a O    31.5999  -18.6149
            17  O3a O    26.8800  -10.3641
            18  O0  O    29.2365  -10.3540 #-
            19  X   Cl   33.9684  -17.2522
            20  X   Cl   32.7521  -15.1968
            21  C7a C    26.8562  -19.4841
            22  C1b C    25.6867  -20.1516
            23  C1b C    24.5322  -19.4772
            24  C6a C    23.3568  -20.1480
            25  O6a O    22.2051  -19.4755
            26  O7a O    26.8631  -18.1109
            27  O6a O    23.3480  -21.5338
BOND        27
            1     5   9 1 #Down
            2     5  10 1
            3     7  11 2
            4     9  12 1
            5    10  13 1
            6    11  14 1
            7    12  15 1
            8    12  16 2
            9    14  17 2
            10   14  18 1
            11   15  19 1
            12   15  20 1
            13    8  11 1
            14    1   2 1
            15    1   3 2
            16    1   4 1
            17    2   5 1
            18    2   6 1 #Down
            19    3   7 1
            20    4   8 2
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  26 2
            27   24  27 2


entry: C11728
name: --- - Clindamycin phosphate
formula: C18H34ClN2O8PS
kcf:
ATOM        31
            1   C1y C    26.1520  -13.9251
            2   C1y C    26.1520  -15.3266
            3   C1y C    27.3667  -16.0273
            4   C1y C    28.5813  -15.3266
            5   C1y C    28.5813  -13.9251
            6   O2x O    27.3667  -13.2244
            7   S2a S    29.7959  -13.2244
            8   C1a C    29.7959  -11.8230
            9   O2b O    29.7959  -16.0273
            10  O1a O    27.3667  -17.4289
            11  O1a O    24.9375  -16.0273
            12  C1c C    24.9375  -13.2244
            13  N1b N    23.7229  -13.9251
            14  C1c C    24.9375  -11.8230
            15  X   Cl   23.7229  -11.1222
            16  C1a C    26.1520  -11.1222
            17  C5a C    22.5083  -13.2244
            18  C1y C    21.2937  -13.9251
            19  O5a O    22.5083  -11.8230
            20  N1y N    20.1678  -13.1303
            21  C1x C    19.0487  -13.9530
            22  C1y C    19.4955  -15.2822
            23  C1x C    20.8790  -15.2753
            24  C1a C    20.1678  -11.7308
            25  C1b C    18.8018  -16.4979
            26  C1b C    17.4241  -16.5050
            27  C1a C    16.7262  -17.7285
            28  P1b P    31.0193  -15.3204
            29  O1c O    32.2315  -14.6206
            30  O3b O    30.3168  -14.1040
            31  O1c O    31.7166  -16.5277
BOND        32
            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
            29    9  28 1
            30   28  29 1
            31   28  30 2
            32   28  31 1


entry: C11729
name: --- - Hetacillin
formula: C19H23N3O4S
kcf:
ATOM        27
            1   C1y C    28.3498  -15.5696
            2   C5x C    28.3498  -16.9414
            3   N1y N    29.7215  -16.9414
            4   C1y C    29.7215  -15.5696
            5   C1y C    31.0246  -17.3527
            6   C1z C    31.8474  -16.2553
            7   S2x S    31.0246  -15.1580
            8   C1a C    32.8077  -17.2155
            9   C1a C    32.8077  -15.2952
            10  C6a C    31.5046  -18.6558
            11  O6a O    32.8762  -18.6558
            12  O6a O    30.6815  -19.7530
            13  N1y N    27.1839  -14.8837
            14  C5x C    26.0180  -15.5696
            15  O5x O    27.1839  -17.6271
            16  O5x O    26.0180  -16.9414
            17  C1y C    24.8273  -14.8885
            18  C8y C    23.6632  -15.5673
            19  N1x N    24.8273  -13.5203
            20  C8x C    22.4782  -14.8832
            21  C8x C    21.2935  -15.5673
            22  C8x C    21.2935  -16.9356
            23  C8x C    22.4782  -17.6197
            24  C8x C    23.6632  -16.9356
            25  C1z C    27.1834  -13.4898
            26  C1a C    28.1541  -12.5058
            27  C1a C    26.6512  -12.2398
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1


entry: C11730
name: --- - Temoporfin - Foscan
formula: C44H32N4O4
kcf:
ATOM        52
            1   N4x N    26.3661  -19.1253
            2   N5x N    23.9284  -19.0776
            3   N5x N    26.4547  -16.7284
            4   N4x N    23.9880  -16.6876
            5   C8y C    26.3661  -20.5393
            6   C8y C    27.9048  -19.1429
            7   C8y C    23.9284  -20.5393
            8   C8y C    22.4726  -19.0833
            9   C8y C    27.8395  -16.7225
            10  C8y C    26.4257  -15.2665
            11  C8y C    23.9880  -15.2665
            12  C8y C    22.6380  -16.6689
            13  C8y C    25.1480  -21.2556
            14  C8x C    27.6858  -21.2672
            15  C8y C    28.5151  -17.9537
            16  C8x C    28.6327  -20.3449
            17  C1x C    22.7090  -21.2382
            18  C8y C    21.8274  -17.8290
            19  C1x C    21.7447  -20.2796
            20  C8x C    28.5500  -15.5217
            21  C8y C    25.1944  -14.5690
            22  C8x C    27.6264  -14.5574
            23  C8x C    22.7683  -14.5690
            24  C8x C    21.8041  -15.5507
            25  C8y C    25.1395  -22.6697
            26  C8y C    25.1900  -13.1485
            27  C8y C    29.8491  -17.9365
            28  C8x C    26.4109  -12.4455
            29  C8x C    26.4065  -11.0250
            30  C8x C    25.1763  -10.3256
            31  C8y C    23.9505  -11.0326
            32  C8x C    23.9551  -12.4531
            33  C8x C    30.5245  -19.0772
            34  C8x C    31.8585  -19.1300
            35  C8x C    32.5106  -17.8933
            36  C8y C    31.8288  -16.8136
            37  C8x C    30.4877  -16.7679
            38  C8x C    23.9190  -23.3701
            39  C8x C    23.9174  -24.7841
            40  C8x C    25.1382  -25.4959
            41  C8y C    26.3673  -24.7866
            42  C8x C    26.3688  -23.3725
            43  O1a O    22.7203  -10.3332
            44  O1a O    27.5951  -25.4983
            45  O1a O    32.4809  -15.5840
            46  C8y C    20.4274  -17.8290
            47  C8x C    19.7396  -16.6378
            48  C8x C    18.3396  -16.6378
            49  C8x C    17.6396  -17.8502
            50  C8y C    18.3274  -19.0414
            51  C8x C    19.7274  -19.0414
            52  O1a O    17.6312  -20.2473
BOND        60
            1    23  24 1
            2    13  25 1
            3     1   5 1
            4     1   6 1
            5    21  26 1
            6     2   7 2
            7    15  27 1
            8     2   8 1
            9     3   9 2
            10    3  10 1
            11    4  11 1
            12    4  12 1
            13   26  28 2
            14   28  29 1
            15   29  30 2
            16   30  31 1
            17   31  32 2
            18   32  26 1
            19    5  13 2
            20    5  14 1
            21    6  15 2
            22    6  16 1
            23    7  17 1
            24   27  33 2
            25   33  34 1
            26   34  35 2
            27   35  36 1
            28   36  37 2
            29   37  27 1
            30    8  18 2
            31    8  19 1
            32    9  20 1
            33   10  21 2
            34   10  22 1
            35   25  38 2
            36   38  39 1
            37   39  40 2
            38   40  41 1
            39   41  42 2
            40   42  25 1
            41   11  23 2
            42   12  24 2
            43    7  13 1
            44    9  15 1
            45   11  21 1
            46   12  18 1
            47   31  43 1
            48   14  16 2
            49   17  19 1
            50   41  44 1
            51   20  22 2
            52   36  45 1
            53   18  46 1
            54   46  47 2
            55   47  48 1
            56   48  49 2
            57   49  50 1
            58   50  51 2
            59   46  51 1
            60   50  52 1


entry: C11731
name: --- - m-Chlorobenzamide - 3-Chlorobenzamide
formula: C7H6ClNO
kcf:
ATOM        10
            1   C8y C     5.2570   -4.2893
            2   C5a C     5.2406   -3.4642
            3   C8x C     5.9837   -4.6876
            4   C8x C     4.5476   -4.7224
            5   N1a N     5.9455   -3.0348
            6   O5a O     4.5180   -3.0617
            7   C8y C     5.9986   -5.5203
            8   C8x C     4.5659   -5.5442
            9   C8x C     5.2956   -5.9484
            10  X   Cl    6.7289   -5.9248
BOND        10
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 2
            6     7   9 2
            7     8   9 1
            8     7  10 1
            9     1   2 1
            10    1   3 2


entry: C11732
name: --- - Diethyl phenyl phosphate - Phosphoric acid, diethyl phenyl ester
formula: C10H15O4P
kcf:
ATOM        15
            1   P1b P     2.8306   -3.0447
            2   O2b O     3.5478   -2.6309
            3   O2b O     2.1099   -2.6309
            4   O2b O     2.8306   -3.8723
            5   O3b O     2.2478   -3.6309
            6   C8y C     3.5478   -1.7999
            7   C1b C     1.3961   -3.0447
            8   C1b C     3.5513   -4.2895
            9   C8x C     2.8272   -1.3826
            10  C8x C     4.2651   -1.3826
            11  C1a C     0.6789   -2.6344
            12  C1a C     3.5513   -5.1171
            13  C8x C     2.8272   -0.5551
            14  C8x C     4.2651   -0.5551
            15  C8x C     3.5478   -0.1413
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   14  15 2


entry: C11733
name: --- - Decamethonium
formula: C16H38N2
kcf:
ATOM        18
            1   N1d N    -3.1792   -5.1417 #+
            2   C1b C    -2.4625   -4.7292
            3   C1b C    -1.7458   -5.1375
            4   C1b C    -1.0292   -4.7250
            5   C1b C    -0.3125   -5.1333
            6   C1b C     0.4042   -4.7208
            7   C1b C     1.1167   -5.1292
            8   C1b C     1.8333   -4.7167
            9   C1b C     2.5500   -5.1250
            10  C1b C     3.2667   -4.7125
            11  C1b C     3.9833   -5.1208
            12  N1d N     4.7000   -4.7083 #+
            13  C1a C    -3.9000   -5.5542
            14  C1a C    -2.7641   -5.8612
            15  C1a C    -3.5887   -4.4213
            16  C1a C     5.4167   -4.2875
            17  C1a C     5.1149   -5.4256
            18  C1a C     4.2791   -3.9922
BOND        17
            1     4   5 1
            2     9  10 1
            3     2   3 1
            4    10  11 1
            5     5   6 1
            6    11  12 1
            7     1   2 1
            8     1  13 1
            9     6   7 1
            10    1  14 1
            11    3   4 1
            12    1  15 1
            13    7   8 1
            14   12  16 1
            15   12  17 1
            16    8   9 1
            17   12  18 1


entry: C11734
name: --- - Altanserin
formula: C22H22FN3O2S
kcf:
ATOM        29
            1   C8y C    29.4164  -12.5505
            2   C8y C    29.4164  -13.9501
            3   N4x N    28.2035  -11.8508
            4   C8x C    30.6294  -11.8508
            5   C8y C    28.2035  -14.6498
            6   C8x C    30.6294  -14.6498
            7   C8y C    26.9906  -12.5505
            8   C8x C    31.8423  -12.5505
            9   N4y N    26.9906  -13.9501
            10  O5x O    28.2035  -16.0494
            11  C8x C    31.8423  -13.9501
            12  S0  S    25.7776  -11.8508
            13  C1b C    25.7776  -14.6498
            14  C1b C    24.5647  -13.9501
            15  N1y N    23.3518  -14.6498
            16  C1x C    22.1388  -13.9501
            17  C1x C    23.3518  -16.0494
            18  C1x C    20.9259  -14.6498
            19  C1x C    22.1388  -16.7491
            20  C1y C    20.9259  -16.0494
            21  C5a C    19.7140  -16.7493
            22  O5a O    18.5010  -16.0493
            23  C8y C    19.7142  -18.1487
            24  C8x C    18.5013  -18.8491
            25  C8x C    18.5015  -20.2487
            26  C8y C    19.7137  -20.9482
            27  C8x C    20.9265  -20.2478
            28  C8x C    20.9263  -18.8482
            29  X   F    19.7139  -22.3473
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1


entry: C11735
name: --- - N-Ethylglycine
formula: C4H9NO2
kcf:
ATOM        7
            1   C1b C    17.0334  -15.0125
            2   N1b N    16.3188  -14.6000
            3   C1a C    17.7478  -14.6000
            4   C1b C    16.3188  -13.7750
            5   C6a C    15.6044  -13.3625
            6   O6a O    15.6044  -12.5375
            7   O6a O    14.8900  -13.7750
BOND        6
            1     2   4 1
            2     4   5 1
            3     1   3 1
            4     5   6 2
            5     1   2 1
            6     5   7 1


entry: C11736
name: --- - 5-Fluorodeoxyuridine - Floxuridine
formula: C9H11FN2O5
kcf:
ATOM        17
            1   C1y C    23.3568  -19.6267
            2   N4y N    24.4456  -17.7370
            3   O2x O    22.2552  -18.8432
            4   C1x C    22.9384  -20.9159
            5   C8y C    23.2799  -17.0480
            6   C8x C    25.6288  -17.0480
            7   C1y C    21.1723  -19.6267
            8   C1y C    21.5849  -20.9159
            9   N4x N    23.2799  -15.6818
            10  O5x O    22.1083  -17.7195
            11  C8y C    25.6288  -15.6818
            12  C1b C    19.8887  -19.2023
            13  O1a O    20.7842  -22.0118
            14  C8y C    24.4456  -15.0044
            15  X   F    26.7946  -15.0044
            16  O1a O    18.8815  -20.1033
            17  O5x O    24.4456  -13.6629
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1


entry: C11737
name: --- - CB3717
formula: C24H23N5O6
kcf:
ATOM        35
            1   C8y C     4.5458   -4.7315
            2   N5x N     4.5458   -3.1100
            3   N4x N     3.8517   -4.3203
            4   O5x O     4.5458   -5.5339
            5   C8y C     3.8517   -3.5109
            6   N1a N     3.1542   -3.1100
            7   C8y C     5.2544   -3.5109
            8   C8y C     5.2542   -4.3167
            9   C8x C     5.9466   -4.7177
            10  C8y C     6.6434   -4.3171
            11  C8x C     6.6437   -3.5114
            12  C8x C     5.9471   -3.1104
            13  C1b C     7.2070   -5.0143
            14  N1c N     6.7820   -5.7678
            15  C8y C     7.4796   -6.1025
            16  C8x C     7.8211   -5.3980
            17  C8x C     7.8839   -6.8069
            18  C8x C     8.6967   -5.4083
            19  C8x C     8.6932   -6.8069
            20  C8y C     9.0975   -6.1094
            21  C5a C     9.7951   -5.7120
            22  N1b N    10.6148   -6.1335
            23  O5a O     9.7951   -4.9095
            24  C1c C    11.6022   -5.7361
            25  C1b C    12.2921   -6.1370
            26  C6a C    11.6022   -4.9302
            27  C1b C    12.9897   -5.7395
            28  O6a O    12.2956   -4.5362
            29  O6a O    10.9081   -4.5328
            30  C6a C    13.6837   -6.1445
            31  O6a O    13.6768   -6.9428
            32  O6a O    14.3779   -5.7395
            33  C1b C     6.3333   -6.5292
            34  C3b C     5.4500   -6.5292
            35  C3a C     4.5667   -6.5250
BOND        37
            1     2   5 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8     5   6 1
            9     3   5 1
            10    8   1 1
            11   14  15 1
            12   15  16 1
            13   15  17 2
            14   16  18 2
            15   17  19 1
            16   18  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 2
            20   24  22 1 #Down
            21   24  25 1
            22   24  26 1
            23   25  27 1
            24   26  28 1
            25   26  29 2
            26   27  30 1
            27   30  31 1
            28   30  32 2
            29   13  14 1
            30   19  20 2
            31   10  13 1
            32    7   2 1
            33   14  33 1
            34    1   3 1
            35   33  34 1
            36    1   4 2
            37   34  35 3


entry: C11738
name: --- - m-Chlorophenylpiperazine - 1-(3-Chlorophenyl)piperazine
formula: C10H13ClN2
kcf:
ATOM        13
            1   N1x N     6.8572  -10.6249
            2   C1x C     6.8538  -11.4559
            3   C1x C     6.1365  -10.2145
            4   C1x C     6.1365  -11.8732
            5   C1x C     5.4193  -10.6249
            6   N1y N     5.4193  -11.4559
            7   C8y C     4.7020  -11.8697
            8   C8x C     4.7020  -12.6973
            9   C8x C     3.9848  -11.4525
            10  C8y C     3.9848  -13.1111
            11  C8x C     3.2676  -11.8697
            12  C8x C     3.2676  -12.6973
            13  X   Cl    3.9848  -13.9421
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13    5   6 1
            14   11  12 2


entry: C11739
name: --- - SB 200646 - N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea
formula: C15H14N4O
kcf:
ATOM        20
            1   N1b N    11.5375   -5.0929
            2   C5a C    11.2718   -4.3078
            3   N1b N    10.4628   -4.1506
            4   O5a O    11.8185   -3.6875
            5   C8y C    12.3284   -5.3435
            6   C8x C    12.3378   -6.1672
            7   C8x C    13.0554   -6.5699
            8   C8x C    13.0366   -4.9225
            9   C8y C    13.7572   -5.3280
            10  C8y C    13.7682   -6.1536
            11  N4y N    14.5556   -6.3993
            12  C8x C    15.0364   -5.7264
            13  C8x C    14.5417   -5.0615
            14  C1a C    14.8221   -7.1839
            15  C8y C     9.7516   -4.5687
            16  C8x C     9.0365   -4.1622
            17  C8x C     8.3252   -4.5803
            18  C8x C     8.3317   -5.4053
            19  N5x N     9.0494   -5.8122
            20  C8x C     9.7606   -5.3941
BOND        22
            1     6   7 1
            2     7  10 2
            3     9   8 2
            4     8   5 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12  13 2
            9    13   9 1
            10   11  14 1
            11    3  15 1
            12    1   2 1
            13    5   1 1
            14    2   3 1
            15    2   4 2
            16    5   6 2
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  15 1


entry: C11740
name: --- - SB 206553
formula: C17H16N4O
kcf:
ATOM        22
            1   N1y N     9.6625   -4.9262
            2   C5a C     9.3968   -4.1411
            3   N1b N     8.5878   -3.9839
            4   O5a O     9.9435   -3.5209
            5   C1x C     9.1843   -5.6027
            6   C1x C     9.6785   -6.2685
            7   C8y C    10.4534   -5.1768
            8   C8y C    10.4628   -6.0005
            9   C8x C    11.1804   -6.4033
            10  C8x C    11.1616   -4.7558
            11  C8y C    11.8822   -5.1613
            12  C8y C    11.8932   -5.9869
            13  N4y N    12.6806   -6.2326
            14  C8x C    13.1614   -5.5598
            15  C8x C    12.6667   -4.8948
            16  C1a C    12.9471   -7.0172
            17  C8y C     7.8766   -4.4020
            18  C8x C     7.1615   -3.9955
            19  C8x C     6.4502   -4.4136
            20  C8x C     6.4567   -5.2386
            21  N5x N     7.1744   -5.6455
            22  C8x C     7.8856   -5.2274
BOND        25
            1     2   3 1
            2     2   4 2
            3     7   8 2
            4     8   9 1
            5     9  12 2
            6    11  10 2
            7    10   7 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 2
            12   15  11 1
            13   13  16 1
            14    3  17 1
            15    1   2 1
            16    1   5 1
            17    5   6 1
            18    6   8 1
            19    7   1 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  17 1


entry: C11741
name: --- - SB 221284
formula: C16H14F3N3OS
kcf:
ATOM        24
            1   N1y N    11.0083   -6.2845
            2   C5a C    10.7426   -5.4995
            3   N1b N     9.9336   -5.3423
            4   O5a O    11.2893   -4.8792
            5   C1x C    10.5301   -6.9610
            6   C1x C    11.0243   -7.6269
            7   C8y C    11.7993   -6.5352
            8   C8y C    11.8087   -7.3588
            9   C8x C    12.5262   -7.7616
            10  C8x C    12.5075   -6.1142
            11  C8y C    13.2281   -6.5196
            12  C8y C    13.2391   -7.3453
            13  C8y C     9.2224   -5.7603
            14  C8x C     8.5073   -5.3539
            15  C8x C     7.7961   -5.7720
            16  C8x C     7.8025   -6.5969
            17  N5x N     8.5202   -7.0038
            18  C8x C     9.2314   -6.5857
            19  C1d C    13.9375   -6.0984
            20  X   F    14.6458   -5.6792
            21  X   F    14.3417   -6.8083
            22  X   F    13.5167   -5.3792
            23  S2a S    13.9573   -7.7512
            24  C1a C    13.9649   -8.5762
BOND        26
            1    10   7 1
            2    11  12 1
            3     3  13 1
            4     1   2 1
            5     1   5 1
            6     5   6 1
            7     6   8 1
            8     7   1 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  17 1
            13   17  18 2
            14   18  13 1
            15    2   3 1
            16   11  19 1
            17    2   4 2
            18   19  20 1
            19    7   8 2
            20   19  21 1
            21    8   9 1
            22   19  22 1
            23    9  12 2
            24   12  23 1
            25   11  10 2
            26   23  24 1


entry: C11742
name: --- - SB 228357
formula: C22H17F4N3O2
kcf:
ATOM        31
            1   N1y N    10.8708   -6.2929
            2   C5a C    10.6051   -5.5078
            3   N1b N     9.7961   -5.3506
            4   O5a O    11.1518   -4.8875
            5   C1x C    10.3926   -6.9694
            6   C1x C    10.8868   -7.6352
            7   C8y C    11.6618   -6.5435
            8   C8y C    11.6712   -7.3672
            9   C8x C    12.3887   -7.7699
            10  C8x C    12.3700   -6.1225
            11  C8y C    13.0906   -6.5280
            12  C8y C    13.1016   -7.3536
            13  C8y C     9.0849   -5.7687
            14  C8x C     8.3698   -5.3622
            15  C8y C     7.6586   -5.7803
            16  C8x C     7.6650   -6.6053
            17  C8y C     8.3827   -7.0122
            18  C8x C     9.0939   -6.5941
            19  C1d C    13.8000   -6.1068
            20  X   F    14.5083   -5.6875
            21  X   F    14.2042   -6.8167
            22  X   F    13.3792   -5.3875
            23  O2a O    13.8198   -7.7595
            24  C1a C    13.8274   -8.5845
            25  C8y C     8.3892   -7.8371
            26  C8x C     7.6806   -8.2515
            27  C8x C     7.6871   -9.0765
            28  C8x C     8.4048   -9.4834
            29  N5x N     9.1160   -9.0653
            30  C8x C     9.1095   -8.2403
            31  X   F     6.9409   -5.3734
BOND        34
            1     6   8 1
            2     7   1 1
            3    13  14 2
            4    14  15 1
            5    15  16 2
            6    16  17 1
            7    17  18 2
            8    18  13 1
            9     2   3 1
            10   11  19 1
            11    2   4 2
            12   19  20 1
            13    7   8 2
            14   19  21 1
            15    8   9 1
            16   19  22 1
            17    9  12 2
            18   12  23 1
            19   11  10 2
            20   23  24 1
            21   10   7 1
            22   17  25 1
            23   11  12 1
            24    3  13 1
            25    1   2 1
            26    1   5 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  25 1
            33    5   6 1
            34   15  31 1


entry: C11743
name: --- - SB 243213
formula: C22H19F3N4O2
kcf:
ATOM        31
            1   N1y N    13.5208   -6.4387
            2   C5a C    13.2551   -5.6536
            3   N1b N    12.4461   -5.4964
            4   O5a O    13.8018   -5.0334
            5   C1x C    13.0426   -7.1152
            6   C1x C    13.5368   -7.7810
            7   C8y C    14.3118   -6.6893
            8   C8y C    14.3212   -7.5130
            9   C8x C    15.0387   -7.9158
            10  C8x C    15.0200   -6.2683
            11  C8y C    15.7406   -6.6738
            12  C8y C    15.7516   -7.4994
            13  C8y C    11.7349   -5.9145
            14  C8x C    11.0198   -5.5080
            15  C8x C    10.3086   -5.9261
            16  C8y C    10.3150   -6.7511
            17  N5x N    11.0327   -7.1580
            18  C8x C    11.7439   -6.7399
            19  C1d C    16.4500   -6.2526
            20  X   F    17.1583   -5.8333
            21  X   F    16.8542   -6.9625
            22  X   F    16.0292   -5.5333
            23  O2a O     9.6038   -7.1692
            24  C8y C     8.8861   -6.7623
            25  C8x C     8.8828   -5.9417
            26  C8x C     8.1651   -5.5348
            27  C8x C     7.4539   -5.9529
            28  N5x N     7.4604   -6.7778
            29  C8y C     8.1781   -7.1847
            30  C1a C     8.1872   -8.0097
            31  C1a C    16.4698   -7.9054
BOND        34
            1     6   8 1
            2     7   1 1
            3    13  14 2
            4    14  15 1
            5    15  16 2
            6    16  17 1
            7    17  18 2
            8    18  13 1
            9     2   3 1
            10   11  19 1
            11    2   4 2
            12   19  20 1
            13    7   8 2
            14   19  21 1
            15    8   9 1
            16   19  22 1
            17    9  12 2
            18   16  23 1
            19   11  10 2
            20   23  24 1
            21   10   7 1
            22   11  12 1
            23    3  13 1
            24    1   2 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  24 1
            31    1   5 1
            32   29  30 1
            33    5   6 1
            34   12  31 1


entry: C11744
name: --- - Salvarsan - Arsphenamine
formula: C12H12As2N2O2. 2HCl
kcf:
ATOM        20
            1   X   Cl    7.2875   -1.5500
            2   X   Cl   -1.9750   -1.5500
            3   C8x C     0.2833   -2.3042
            4   C8x C     1.1083   -2.3042
            5   C8y C     1.5208   -1.5897
            6   C8x C     1.1083   -0.8752
            7   C8y C     0.2833   -0.8752
            8   C8y C    -0.1292   -1.5897
            9   N1a N    -0.1292   -0.1608
            10  O1a O    -0.9542   -1.5897
            11  Z   As    2.3458   -1.5897
            12  Z   As    3.1708   -1.5875
            13  C8y C     3.9958   -1.5875
            14  C8x C     4.4083   -2.3020
            15  C8x C     5.2333   -2.3020
            16  C8y C     5.6458   -1.5875
            17  C8y C     5.2333   -0.8730
            18  C8x C     4.4083   -0.8730
            19  N1a N     5.6458   -0.1586
            20  O1a O     6.4708   -1.5875
BOND        19
            1     8  10 1
            2     5  11 1
            3     3   4 2
            4    11  12 2
            5     4   5 1
            6    12  13 1
            7     5   6 2
            8     6   7 1
            9     7   8 2
            10    8   3 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16   18  13 1
            17    7   9 1
            18   17  19 1
            19   16  20 1


entry: C11745
name: --- - Succinyl sulfathiazole
formula: C13H13N3O5S2
kcf:
ATOM        23
            1   C1b C    -1.2677  -10.4547
            2   C5a C    -0.5497  -10.0333
            3   N1b N     0.1682  -10.4858
            4   O5a O    -0.5566   -9.2051
            5   C8y C     0.8931  -10.0816
            6   C8x C     0.9034   -9.2533
            7   C8x C     1.6076  -10.5030
            8   C8x C     1.6249   -8.8464
            9   C8x C     2.3249  -10.0954
            10  C8y C     2.3352   -9.2706
            11  S4a S     3.0566   -8.8671
            12  N1b N     3.7677   -9.2844
            13  O3c O     2.4635   -8.2698
            14  O3c O     3.7677   -8.4422
            15  C8y C     4.4788   -8.8671
            16  N5x N     4.6891   -9.6643
            17  S2x S     5.1691   -8.4181
            18  C8x C     5.5139   -9.7092
            19  C8x C     5.8112   -8.9395
            20  C1b C    -1.9885  -10.0418
            21  C6a C    -2.7050  -10.4623
            22  O6a O    -3.4261  -10.0538
            23  O6a O    -2.7009  -11.2958
BOND        24
            1     3   5 1
            2     5   6 2
            3     5   7 1
            4     6   8 1
            5     7   9 2
            6     8  10 2
            7    10  11 1
            8    11  12 1
            9    11  13 2
            10   11  14 2
            11   12  15 1
            12   15  16 2
            13   15  17 1
            14   16  18 1
            15   17  19 1
            16    9  10 1
            17   18  19 2
            18    1  20 1
            19    1   2 1
            20   20  21 1
            21    2   3 1
            22    2   4 2
            23   21  22 1
            24   21  23 2


entry: C11746
name: --- - Penillic acid
formula: C9H11N2O4SR
kcf:
ATOM        17
            1   C1y C     2.0514   -1.1763
            2   S2x S     2.0273    0.1451
            3   C1z C     2.5108   -0.4728
            4   C6a C     2.3763   -1.9426
            5   C1a C     3.1556    0.0451
            6   C1a C     3.1736   -0.9659
            7   O6a O     3.1977   -2.0426
            8   O6a O     1.8755   -2.6053
            9   N1y N     1.2992   -1.0342
            10  C1y C     1.2921   -0.1824
            11  C1y C     0.4798    0.0740
            12  N2x N    -0.0150   -0.6193
            13  C2y C     0.4914   -1.3042
            14  C6a C     0.2182    0.8565
            15  O6a O     0.7651    1.4742
            16  O6a O    -0.5902    1.0212
            17  R   R     0.2430   -2.0909
BOND        18
            1     2   3 1
            2     9   1 1
            3    10   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 2
            10   13   9 1
            11    3   5 1
            12   11  14 1
            13    3   6 1
            14   14  15 1
            15    4   7 1
            16   14  16 2
            17    4   8 2
            18   13  17 1


entry: C11747
name: --- - Penicillenic acid
formula: C10H12NO4SR
kcf:
ATOM        17
            1   N1b N     2.2483   -5.6766
            2   C1c C     3.0306   -5.8221
            3   S1a S     3.0065   -4.4382
            4   C1d C     3.5150   -5.0853
            5   C6a C     3.3721   -6.6259
            6   C1a C     4.1889   -4.5424
            7   C1a C     4.2069   -5.6034
            8   O6a O     4.2352   -6.7301
            9   O6a O     2.8463   -7.3220
            10  C2b C     1.9838   -4.9240
            11  C2y C     1.1974   -4.7742
            12  C2x C     0.8587   -4.0477
            13  C2y C     0.0652   -4.1488
            14  O7x O    -0.0844   -4.9351
            15  C7x C     0.6174   -5.3177
            16  O7x O     0.7168   -6.1114
            17  R   R    -0.4827   -3.5692
BOND        17
            1     3   4 1
            2     1  10 1
            3     1   2 1
            4    10  11 2
            5     2   4 1
            6     2   5 1 #Down
            7     4   6 1
            8     4   7 1
            9    11  12 1
            10   12  13 2
            11   13  14 1
            12   14  15 1
            13   15  11 1
            14    5   8 1
            15   15  16 2
            16    5   9 2
            17   13  17 1


entry: C11748
name: --- - Flucloxacillin - Floxacillin
formula: C19H17ClFN3O5S
kcf:
ATOM        30
            1   C1y C    32.6900  -14.5600
            2   C5x C    32.6900  -15.8900
            3   N1y N    34.0200  -15.8900
            4   C1y C    34.0200  -14.5600
            5   C1y C    35.3500  -16.3100
            6   C1z C    36.1200  -15.2600
            7   S2x S    35.3500  -14.1400
            8   C1a C    37.1000  -16.1700
            9   C1a C    37.1000  -14.2800
            10  C6a C    35.7700  -17.7100
            11  O6a O    37.1700  -17.7100
            12  O6a O    35.0000  -18.7600
            13  N1b N    31.5000  -13.8600
            14  C5a C    30.3100  -14.5600
            15  O5x O    31.5000  -16.5900
            16  O5a O    30.3100  -15.8900
            17  C8y C    29.1200  -13.8600
            18  C8y C    29.1200  -12.5300
            19  O2x O    27.7900  -12.1100
            20  N5x N    27.0200  -13.1600
            21  C8y C    27.7900  -14.2800
            22  C8y C    27.7900  -16.8700
            23  C8y C    26.6700  -17.5700
            24  C8x C    26.6700  -18.9000
            25  C8x C    27.7900  -19.6000
            26  C8x C    28.9800  -18.9000
            27  C8y C    28.9800  -17.5700
            28  C1a C    30.2400  -11.6900
            29  X   Cl   25.4800  -16.8700
            30  X   F    30.1700  -16.8700
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: C11749
name: --- - Penicillin T
formula: C16H19N3O4S
kcf:
ATOM        24
            1   N1y N     4.5733   -5.9599
            2   C1y C     4.5629   -5.1074
            3   C1y C     5.3222   -6.1013
            4   C5x C     3.7208   -5.9668
            5   C1y C     3.7139   -5.1143
            6   S2x S     5.2981   -4.7799
            7   C1z C     5.7816   -5.3978
            8   C6a C     5.6471   -6.8676
            9   O5x O     3.1373   -6.5572
            10  N1b N     3.1200   -4.5309
            11  C1a C     6.4264   -4.8799
            12  C1a C     6.4444   -5.8909
            13  O6a O     6.4685   -6.9676
            14  O6a O     5.1463   -7.5303
            15  C5a C     2.3235   -4.7557
            16  C1b C     1.7332   -4.1758
            17  O5a O     2.1125   -5.5599
            18  C8y C     0.9324   -4.3964
            19  C8x C     0.3420   -3.8171
            20  C8x C     0.7290   -5.1971
            21  C8x C    -0.4552   -4.0413
            22  C8x C    -0.0683   -5.4254
            23  C8y C    -0.6621   -4.8419
            24  N1a N    -1.4625   -5.0542
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #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   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23    4   5 1
            24    6   7 1
            25   22  23 1
            26   23  24 1


entry: C11750
name: --- - Pivampicillin
formula: C22H29N3O6S
kcf:
ATOM        32
            1   C1y C    25.5937  -14.7233
            2   C5x C    25.5937  -16.1274
            3   N1y N    26.9978  -16.1274
            4   C1y C    26.9978  -14.7233
            5   C1y C    28.3317  -16.5486
            6   C1z C    29.1740  -15.4253
            7   S2x S    28.3317  -14.3021
            8   C1a C    30.1571  -16.4083
            9   C1a C    30.1571  -14.4424
            10  C7a C    28.8231  -17.8824
            11  O7a O    30.2271  -17.8824
            12  O7a O    27.9805  -19.0057
            13  N1b N    24.4002  -14.0213
            14  C5a C    23.2067  -14.7233
            15  O5x O    24.4002  -16.8294
            16  O5a O    23.2067  -16.1274
            17  C1c C    21.9880  -14.0262
            18  C8y C    20.7962  -14.7210
            19  N1a N    21.9880  -12.6256
            20  C8x C    19.5832  -14.0208
            21  C8x C    18.3703  -14.7210
            22  C8x C    18.3703  -16.1216
            23  C8x C    19.5832  -16.8218
            24  C8x C    20.7962  -16.1216
            25  C1b C    30.9447  -19.1250
            26  O7a O    32.3374  -19.1247
            27  C7a C    33.0449  -17.8987
            28  O7a O    32.3507  -16.6971
            29  C1d C    34.4338  -17.8985
            30  C1a C    35.8333  -17.8985
            31  C1a C    34.4337  -16.5142
            32  C1a C    34.4339  -19.3133
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1


entry: C11751
name: --- - Talampicillin
formula: C24H23N3O6S
kcf:
ATOM        34
            1   C1y C    25.9982  -12.9981
            2   C5x C    25.9982  -14.3963
            3   N1y N    27.3964  -14.3963
            4   C1y C    27.3964  -12.9981
            5   C1y C    28.7248  -14.8158
            6   C1z C    29.5637  -13.6972
            7   S2x S    28.7248  -12.5786
            8   C1a C    30.5425  -14.6760
            9   C1a C    30.5425  -12.7184
            10  C7a C    29.2141  -16.1441
            11  O7a O    30.6124  -16.1441
            12  O7a O    28.3752  -17.3326
            13  N1b N    24.8097  -12.2990
            14  C5a C    23.6212  -12.9981
            15  O5x O    24.8097  -15.0954
            16  O5a O    23.6212  -14.3963
            17  C1c C    22.3628  -12.2990
            18  C8y C    21.1743  -12.9981
            19  N1a N    22.3628  -10.9007
            20  C8x C    19.9858  -12.2990
            21  C8x C    18.7273  -12.9981
            22  C8x C    18.7273  -14.3963
            23  C8x C    19.9858  -15.0954
            24  C8x C    21.1743  -14.3963
            25  C1y C    31.3115  -17.4025
            26  C8y C    32.7097  -17.4025
            27  O7x O    30.8920  -18.7309
            28  C7x C    32.0106  -19.5698
            29  C8y C    33.1292  -18.7309
            30  O7x O    32.0106  -20.9681
            31  C8x C    34.4944  -19.0329
            32  C8x C    35.4386  -18.0016
            33  C8x C    35.0191  -16.6733
            34  C8x C    33.6540  -16.3712
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 2


entry: C11752
name: --- - Carfecillin - Carbenicillin phenyl
formula: C23H22N2O6S
kcf:
ATOM        32
            1   C1y C    25.8235  -18.1363
            2   C5x C    25.8235  -19.5396
            3   N1y N    27.2269  -19.5396
            4   C1y C    27.2269  -18.1363
            5   C1y C    28.5615  -19.9733
            6   C1z C    29.3862  -18.8380
            7   S2x S    28.5615  -17.7026
            8   C1a C    30.3784  -19.8303
            9   C1a C    30.3784  -17.8457
            10  C6a C    28.9913  -21.2961
            11  O6a O    30.3945  -21.2961
            12  O6a O    28.1638  -22.4348
            13  N1b N    24.6110  -17.4363
            14  C5a C    23.3986  -18.1363
            15  O5x O    24.6110  -20.2396
            16  C1c C    22.1695  -17.4267
            17  C7a C    20.9711  -18.1187
            18  O5a O    23.3985  -19.5299
            19  O7a O    19.7853  -17.4340
            20  O7a O    20.9709  -19.5297
            21  C8y C    18.5932  -18.1224
            22  C8y C    22.1695  -16.0301
            23  C8x C    23.3973  -15.3212
            24  C8x C    23.3972  -13.9212
            25  C8x C    22.1847  -13.2213
            26  C8x C    20.9569  -13.9302
            27  C8x C    20.9570  -15.3302
            28  C8x C    17.4042  -17.4359
            29  C8x C    16.1917  -18.1359
            30  C8x C    16.1917  -19.5359
            31  C8x C    17.3808  -20.2224
            32  C8x C    18.5932  -19.5224
BOND        35
            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 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1


entry: C11754
name: --- - Cephaloridine - Cefaloridine
formula: C19H17N3O4S2
kcf:
ATOM        28
            1   C1y C    27.6853  -14.5301
            2   N1y N    27.6853  -15.9281
            3   C2y C    28.8960  -16.6270
            4   C2y C    30.1068  -15.9281
            5   C1x C    30.1068  -14.5301
            6   S2x S    28.8960  -13.8311
            7   C1y C    26.2872  -14.5301
            8   C5x C    26.2872  -15.9281
            9   N1b N    25.0766  -13.8311
            10  C5a C    23.8657  -14.5301
            11  O5a O    23.8657  -15.9281
            12  O5x O    25.0766  -16.6270
            13  C1b C    22.6550  -13.8311
            14  C1b C    31.3362  -16.6382
            15  C6a C    28.8960  -18.0250
            16  O6a O    27.6686  -18.7339
            17  O0  O    30.0898  -18.7144 #-
            18  C8y C    21.4248  -14.5418
            19  N5y N    32.5518  -15.9365 #+
            20  C8x C    33.7634  -16.6360
            21  C8x C    34.9749  -15.9365
            22  C8x C    34.9749  -14.5376
            23  C8x C    33.7634  -13.8381
            24  C8x C    32.5518  -14.5376
            25  S2x S    20.3020  -13.7096
            26  C8x C    19.1618  -14.5211
            27  C8x C    19.5812  -15.8563
            28  C8x C    20.9806  -15.8700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   18  28 2


entry: C11755
name: --- - MM13902
formula: C13H16N2O8S2
kcf:
ATOM        25
            1   N1y N    14.8079  -14.7176
            2   C1y C    14.8079  -13.8900
            3   C2y C    15.5941  -14.9658
            4   C5x C    13.9803  -14.7210
            5   C1y C    13.9803  -13.8900
            6   C1x C    15.5906  -13.6383
            7   C2y C    16.0768  -14.3003
            8   C6a C    15.8527  -15.7520
            9   O5x O    13.3837  -15.3038
            10  C1c C    13.2596  -13.4762
            11  S2a S    16.9044  -14.3003
            12  O6a O    16.6596  -15.9210
            13  O6a O    15.3010  -16.3658
            14  O2a O    12.5424  -13.8865
            15  C1a C    13.2527  -12.6451
            16  C2b C    17.6166  -13.8875
            17  C2b C    18.3291  -14.3000
            18  N1b N    19.0416  -13.8875
            19  C5a C    19.7541  -14.3000
            20  C1a C    20.4691  -13.8884
            21  O5a O    19.7531  -15.1250
            22  S4a S    11.7166  -13.8833
            23  O1d O    10.8916  -13.8833
            24  O3c O    11.7125  -13.0583
            25  O3c O    11.7125  -14.7083
BOND        26
            1     8  12 1
            2     8  13 2
            3    10  14 1
            4    10  15 1 #Up
            5     4   5 1
            6     6   7 1
            7     1   2 1
            8    11  16 1
            9     1   3 1
            10   16  17 2
            11    1   4 1
            12   17  18 1
            13    2   5 1
            14   18  19 1
            15    2   6 1
            16   19  20 1
            17    3   7 2
            18   19  21 2
            19    3   8 1
            20   14  22 1
            21    4   9 2
            22   22  23 1
            23    5  10 1
            24   22  24 2
            25    7  11 1
            26   22  25 2


entry: C11756
name: --- - 6-Methylpenicillin
formula: C10H13N2O4SR
kcf:
ATOM        18
            1   N1y N    11.8662   -7.1436
            2   C1y C    11.8696   -6.3161
            3   C1y C    12.6558   -7.4023
            4   C5x C    11.0386   -7.1436
            5   C1z C    11.0386   -6.3161
            6   S2x S    12.6593   -6.0574
            7   C1z C    13.1420   -6.7333
            8   C6a C    12.9075   -8.1919
            9   O5x O    10.4524   -7.7264
            10  N1b N    10.4524   -5.7264
            11  C1a C    13.7599   -7.2754
            12  C1a C    13.8258   -6.2674
            13  O6a O    13.7179   -8.3678
            14  O6a O    12.3489   -8.8092
            15  C5a C     9.6731   -6.0126
            16  R   R     9.0351   -5.4850
            17  O5a O     9.5317   -6.8299
            18  C1a C    11.0333   -5.4875
BOND        19
            1     3   7 1
            2     3   8 1 #Down
            3     4   9 2
            4     5  10 1 #Up
            5     7  11 1
            6     7  12 1
            7     8  13 1
            8     8  14 2
            9    10  15 1
            10   15  16 1
            11   15  17 2
            12    4   5 1
            13    6   7 1
            14    1   2 1
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    5  18 1 #Down


entry: C11757
name: --- - Acyl-D-Ala-D-Ala
formula: C7H11N2O4R
kcf:
ATOM        14
            1   R   R     9.5750   -5.4000
            2   C5a C    10.2917   -5.8167
            3   N1b N    11.0083   -5.4000
            4   C1c C    11.7250   -5.8167
            5   O5a O    10.2875   -6.6458
            6   C5a C    11.7240   -6.6458
            7   N1b N    12.4422   -7.0592
            8   O5a O    11.0049   -7.0575
            9   C1c C    13.1571   -6.6475
            10  C6a C    13.8753   -7.0609
            11  O6a O    14.5944   -6.6493
            12  O6a O    13.8743   -7.8901
            13  C1a C    12.4441   -5.4009
            14  C1a C    13.1500   -5.8167
BOND        13
            1     4   3 1 #Down
            2     6   8 2
            3     9   7 1 #Down
            4     2   5 2
            5     9  10 1
            6     2   3 1
            7    10  11 1
            8     4   6 1
            9    10  12 2
            10    1   2 1
            11    4  13 1
            12    6   7 1
            13    9  14 1


entry: C11758
name: --- - Mupirocin
formula: C26H44O9
kcf:
ATOM        35
            1   C1y C    18.3898  -16.3286
            2   C1y C    18.3898  -17.7334
            3   C1x C    19.6033  -18.4323
            4   O2x O    20.8169  -17.7334
            5   C1y C    20.8169  -16.3286
            6   C1y C    19.6033  -15.6225
            7   C1y C    15.9682  -17.7405
            8   C1b C    17.1826  -18.4466
            9   O1a O    17.1773  -15.6332
            10  O1a O    19.5899  -14.2175
            11  C1b C    22.0258  -15.6225
            12  C2c C    23.2400  -16.3145
            13  C2b C    24.4544  -15.6156
            14  C7a C    25.6687  -16.3074
            15  O7a O    26.8759  -15.6084
            16  C1b C    28.0901  -16.3003
            17  C1b C    29.3045  -15.6013
            18  C1b C    30.5188  -16.2933
            19  C1b C    31.7330  -15.5944
            20  C1b C    32.9474  -16.2862
            21  C1b C    34.1618  -15.5873
            22  C1b C    35.3760  -16.2791
            23  C1b C    36.5832  -15.5801
            24  C6a C    37.7976  -16.2721
            25  O6a O    39.0120  -15.5661
            26  C1a C    23.2431  -17.7193
            27  O7a O    25.6718  -17.7122
            28  O6a O    37.8037  -17.6770
            29  C1y C    14.7497  -18.4450
            30  C1c C    13.5328  -17.7376
            31  C1c C    12.3144  -18.4421
            32  C1a C    11.0975  -17.7347
            33  O2x O    15.9894  -19.0819
            34  O1a O    12.3127  -19.8471
            35  C1a C    13.5345  -16.3328
BOND        36
            1    31  32 1
            2     3   4 1
            3     7  33 1 #Up
            4    29  33 1 #Up
            5     4   5 1
            6    31  34 1 #Up
            7     5   6 1
            8    30  35 1 #Down
            9     7   8 1
            10    2   8 1 #Down
            11    1   9 1 #Up
            12    6  10 1 #Up
            13    5  11 1 #Down
            14   11  12 1
            15   12  13 2
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   12  26 1
            29   14  27 2
            30   24  28 2
            31    7  29 1
            32    1   2 1
            33   29  30 1
            34    1   6 1
            35   30  31 1
            36    2   3 1


entry: C11760
name: --- - Amprotropine
formula: C16H25NO3
kcf:
ATOM        20
            1   C1a C     5.5917   -4.3917
            2   C1b C     6.3083   -3.9750
            3   N1c N     7.0250   -4.3917
            4   C1b C     7.7417   -3.9750
            5   C1b C     8.4583   -4.3917
            6   C1b C     9.1708   -3.9750
            7   O7a O     9.8875   -4.3917
            8   C7a C    10.7125   -4.3917
            9   C1c C    11.1250   -3.6750
            10  C8y C    11.9500   -3.6750
            11  O7a O    11.1303   -5.1055
            12  C1b C    10.7072   -2.9570
            13  O1a O    11.1227   -2.2377
            14  C8x C    12.3604   -4.3900
            15  C8x C    13.1854   -4.3900
            16  C8x C    13.6000   -3.6750
            17  C8x C    13.1854   -2.9600
            18  C8x C    12.3604   -2.9600
            19  C1b C     7.0250   -5.2208
            20  C1a C     6.3064   -5.6333
BOND        20
            1     2   3 1
            2     8  11 2
            3     5   6 1
            4     9  12 1
            5     1   2 1
            6    12  13 1
            7     6   7 1
            8     3   4 1
            9     7   8 1
            10    8   9 1
            11   10  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16   18  10 1
            17    4   5 1
            18    3  19 1
            19    9  10 1
            20   19  20 1


entry: C11761
name: --- - Tridihexethyl bromide
formula: C21H36NO. Br
kcf:
ATOM        24
            1   C1d C    -0.4168   -6.5514
            2   C8y C    -1.1306   -6.9617
            3   C1y C    -0.4203   -5.7169
            4   C1b C     0.2970   -6.9583
            5   O1a O    -0.4237   -7.3790
            6   C8x C    -1.1306   -7.7928
            7   C8x C    -1.8478   -6.5514
            8   C1x C     0.2970   -5.3031
            9   C1x C    -1.1410   -5.3100
            10  C1b C     1.0142   -6.5411
            11  C8x C    -1.8478   -8.2100
            12  C8x C    -2.5651   -6.9617
            13  C1x C     0.2935   -4.4755
            14  C1x C    -1.1410   -4.4790
            15  N1d N     1.7315   -6.9549 #+
            16  C8x C    -2.5651   -7.7928
            17  C1x C    -0.4237   -4.0617
            18  C1b C     2.4453   -6.5411
            19  C1b C     1.7315   -7.7790
            20  C1b C     1.5177   -6.1583
            21  C1a C     3.1625   -6.9514
            22  C1a C     1.0177   -8.1928
            23  C1a C     2.1004   -5.5721
            24  X   Br    3.3418   -5.7790 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   12  16 2
            24   14  17 1


entry: C11762
name: --- - Propantheline chloride
formula: C23H30NO3. Cl
kcf:
ATOM        28
            1   C1y C     1.5892   -4.9100
            2   C8y C     0.8747   -5.3238
            3   C8y C     2.3065   -5.3169
            4   C7a C     1.5892   -4.0818
            5   C8y C     0.8781   -6.1556
            6   C8x C     0.1568   -4.9135
            7   C8y C     2.3099   -6.1487
            8   C8x C     3.0210   -4.8997
            9   O7a O     2.2996   -3.6638
            10  O7a O     0.8678   -3.6672
            11  O2x O     1.5961   -6.5701
            12  C8x C     0.1602   -6.5736
            13  C8x C    -0.5578   -5.3273
            14  C8x C     3.0348   -6.5633
            15  C8x C     3.7458   -5.3031
            16  C1b C     2.2996   -2.8389
            17  C8x C    -0.5612   -6.1591
            18  C8x C     3.7527   -6.1418
            19  C1b C     3.0176   -2.4251
            20  N1d N     3.0176   -1.6003 #+
            21  C1c C     3.7355   -1.1858
            22  C1c C     2.2996   -1.1858
            23  C1a C     3.7355   -2.0141
            24  C1a C     3.7355   -0.3609
            25  C1a C     4.4534   -1.6003
            26  C1a C     2.2961   -0.3574
            27  C1a C     1.5858   -1.6038
            28  X   Cl    5.4306   -3.7776 #-
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   12  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1
            27    7  11 1
            28   13  17 1
            29   15  18 1


entry: C11763
name: --- - Miotine
formula: C12H18N2O2
kcf:
ATOM        16
            1   C8y C     7.5704   -4.7053
            2   C8x C     8.2911   -4.2880
            3   C8x C     7.5738   -5.5363
            4   O7a O     6.8531   -4.2915
            5   C8y C     9.0083   -4.7053
            6   C8x C     8.2911   -5.9501
            7   C7a C     6.1359   -4.7087
            8   C8x C     9.0083   -5.5329
            9   N1b N     5.4152   -4.2949
            10  O7a O     6.1359   -5.5398
            11  C1a C     4.7014   -4.7122
            12  C1c C     9.7235   -4.2940
            13  N1c N    10.4373   -4.7077
            14  C1a C     9.7249   -3.4690
            15  C1a C    10.4359   -5.5327
            16  C1a C    11.1524   -4.2964
BOND        16
            1     3   6 2
            2     4   7 1
            3     5   8 2
            4     7   9 1
            5     7  10 2
            6     9  11 1
            7     6   8 1
            8     5  12 1
            9     1   2 2
            10   12  13 1
            11    1   3 1
            12   12  14 1
            13    1   4 1
            14   13  15 1
            15    2   5 1
            16   13  16 1


entry: C11764
name: --- - Sarin
formula: C4H10FO2P
kcf:
ATOM        8
            1   C1a C     4.6697   -7.2992
            2   C1c C     4.0078   -6.9221
            3   O2b O     3.3010   -7.3475
            4   C1a C     4.0078   -6.1499
            5   P1a P     2.5219   -6.8428
            6   C1a C     1.8599   -6.4622
            7   O3b O     2.9887   -6.0678
            8   X   F     2.0930   -7.5772
BOND        7
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     5   7 2
            7     5   8 1


entry: C11765
name: --- - ProPAM
formula: C7H10N2O
kcf:
ATOM        10
            1   C2x C     3.4708   -8.2167
            2   C2x C     3.4708   -9.0500
            3   C1x C     4.1745   -9.4667
            4   C2x C     4.8782   -9.0500
            5   C2y C     4.8782   -8.2167
            6   N1y N     4.1745   -7.8000
            7   C1a C     4.1756   -6.9667
            8   C2b C     5.6034   -7.8042
            9   N2b N     6.3238   -8.2251
            10  O1b O     7.0449   -7.8127
BOND        10
            1     4   5 2
            2     5   6 1
            3     6   1 1
            4     6   7 1
            5     1   2 2
            6     5   8 1
            7     2   3 1
            8     8   9 2
            9     3   4 1
            10    9  10 1


entry: C11766
name: --- - Rivastigmine
formula: C14H22N2O2
kcf:
ATOM        18
            1   C8y C    33.4328  -18.9778
            2   C8x C    34.6516  -18.2721
            3   C8x C    33.4386  -20.3832
            4   O7a O    32.2197  -18.2780
            5   C8y C    35.8646  -18.9778
            6   C8x C    34.6516  -21.0830
            7   C7a C    31.0068  -18.9835
            8   C8x C    35.8646  -20.3774
            9   N1c N    29.7880  -18.2837
            10  O7a O    31.0068  -20.3891
            11  C1a C    28.5808  -18.9895
            12  C1c C    37.0741  -18.2822
            13  N1c N    38.2813  -18.9818
            14  C1a C    37.0765  -16.8870
            15  C1a C    38.2789  -20.3771
            16  C1a C    39.4906  -18.2863
            17  C1b C    29.8526  -16.8885
            18  C1a C    31.0582  -16.1862
BOND        18
            1     5   8 2
            2     7   9 1
            3     7  10 2
            4     9  11 1
            5     6   8 1
            6     5  12 1
            7     1   2 2
            8    12  13 1
            9     1   3 1
            10   12  14 1 #Down
            11    1   4 1
            12   13  15 1
            13    2   5 1
            14   13  16 1
            15    3   6 2
            16    9  17 1
            17    4   7 1
            18   17  18 1


entry: C11767
name: --- - Xanomeline
formula: C14H23N3OS
kcf:
ATOM        19
            1   C2y C    13.0083   -7.8375
            2   C1x C    13.0292   -8.6990
            3   C2x C    13.7348   -7.3879
            4   N1y N    13.7843   -9.0965
            5   C1x C    14.4822   -7.7956
            6   C1x C    14.5177   -8.6470
            7   C1a C    13.7629   -9.9411
            8   C8y C    12.2685   -7.4238
            9   C8y C    11.4150   -7.4238
            10  N5x N    12.5453   -6.5902
            11  O2a O    10.7221   -7.7806
            12  N5x N    11.1596   -6.5902
            13  S2x S    11.8456   -6.1038
            14  C1b C    10.0458   -7.3917
            15  C1b C     9.3708   -7.7792
            16  C1b C     8.6958   -7.3917
            17  C1b C     8.0208   -7.7792
            18  C1b C     7.3458   -7.3917
            19  C1a C     6.6708   -7.7792
BOND        20
            1     4   6 1
            2     5   6 1
            3     8   9 1
            4     8  10 2
            5     9  11 1
            6     9  12 2
            7    10  13 1
            8    12  13 1
            9    11  14 1
            10    4   7 1
            11   14  15 1
            12    1   2 1
            13   15  16 1
            14    1   3 2
            15   16  17 1
            16    2   4 1
            17   17  18 1
            18    3   5 1
            19   18  19 1
            20    8   1 1


entry: C11768
name: --- - alpha-Methylnoradrenaline - Levonordefrin
formula: C9H13NO3
kcf:
ATOM        13
            1   C8y C    25.6871  -19.0066
            2   C8x C    25.6871  -20.4216
            3   C8x C    24.4700  -18.3077
            4   C1c C    26.8926  -18.3077
            5   C8x C    24.4700  -21.1321
            6   C8y C    23.2586  -19.0066
            7   C1c C    28.1038  -19.0008
            8   O1a O    26.8926  -16.9100
            9   C8y C    23.2586  -20.4216
            10  N1a N    29.3034  -18.3020
            11  O1a O    22.0473  -21.1088
            12  C1a C    28.0392  -20.3941
            13  O1a O    22.0521  -18.3098
BOND        13
            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 #Up
            8     5   9 2
            9     7  10 1 #Up
            10    9  11 1
            11    6   9 1
            12    7  12 1
            13    6  13 1


entry: C11769
name: --- - R-Soterenol
formula: C12H20N2O4S
kcf:
ATOM        19
            1   C8y C    11.7328   -7.2903
            2   C8x C    11.7328   -8.1282
            3   C8x C    11.0121   -6.8765
            4   C1c C    12.4466   -6.8765
            5   C8x C    11.0121   -8.5489
            6   C8y C    10.2948   -7.2903
            7   C1b C    13.1638   -7.2869
            8   O1a O    12.4466   -6.0489
            9   C8y C    10.2948   -8.1282
            10  N1b N    13.8741   -6.8731
            11  O1a O     9.5776   -8.5351
            12  N1b N     9.5804   -6.8777
            13  C1c C    14.5901   -7.2828
            14  C1a C    15.3030   -6.8676
            15  C1a C    14.5934   -8.1078
            16  S4a S     8.7542   -6.8750
            17  O3c O     8.7500   -6.0500
            18  O3c O     8.7500   -7.7000
            19  C1a C     7.9292   -6.8750
BOND        19
            1     5   9 2
            2     7  10 1
            3     9  11 1
            4     6   9 1
            5     6  12 1
            6     1   2 2
            7    10  13 1
            8     1   3 1
            9    13  14 1
            10    1   4 1
            11   13  15 1
            12    2   5 1
            13   12  16 1
            14    3   6 2
            15   16  17 2
            16    4   7 1
            17   16  18 2
            18    4   8 1 #Up
            19   16  19 1


entry: C11770
name: --- - R-Salbutamol - Levalbuterol
formula: C13H21NO3
kcf:
ATOM        17
            1   C8y C    21.4900  -16.1700
            2   C8x C    20.3000  -16.8700
            3   C1c C    22.6800  -16.8700
            4   C8x C    21.4900  -14.7700
            5   C8y C    19.0400  -16.1700
            6   C1b C    23.9400  -16.1700
            7   O1a O    22.6800  -18.2700
            8   C8x C    20.3000  -14.0700
            9   C8y C    19.0400  -14.7700
            10  C1b C    17.8500  -16.8700
            11  N1b N    25.1300  -16.8700
            12  O1a O    17.8500  -14.0700
            13  O1a O    16.6600  -16.1700
            14  C1d C    26.3200  -16.1700
            15  C1a C    27.5800  -16.8700
            16  C1a C    26.3200  -14.7700
            17  C1a C    27.5324  -15.4700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1


entry: C11771
name: --- - Salmefamol
formula: C19H25NO4
kcf:
ATOM        24
            1   C8y C     3.1464  -10.4988
            2   C8x C     2.4303  -10.0859
            3   C8x C     3.1464  -11.3331
            4   C1c C     3.8667  -10.0859
            5   C8y C     1.7108  -10.4988
            6   C8x C     2.4303  -11.7570
            7   C1b C     4.5828  -10.4954
            8   O1a O     3.8591   -9.2517
            9   C8y C     1.7108  -11.3331
            10  C1b C     0.9871  -10.0859
            11  N1b N     5.3023  -10.0783
            12  O1a O     0.9871  -11.7570
            13  O1a O     0.2741  -10.4988
            14  C1c C     6.0150  -10.4919
            15  C1b C     6.7421  -10.0749
            16  C8y C     7.4616  -10.4885
            17  C8x C     7.4621  -11.3167
            18  C8x C     8.1816  -11.7262
            19  C8y C     8.8977  -11.3108
            20  C8x C     8.8943  -10.4775
            21  C8x C     8.1748  -10.0680
            22  O2a O     9.6214  -11.7203
            23  C1a C     9.6248  -12.5494
            24  C1a C     6.0139  -11.3150
BOND        25
            1     5   9 2
            2     5  10 1
            3     7  11 1
            4     9  12 1
            5    10  13 1
            6    11  14 1
            7    14  15 1
            8    15  16 1
            9     6   9 1
            10    1   2 2
            11    1   3 1
            12    1   4 1
            13    2   5 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20    3   6 2
            21   19  22 1
            22    4   7 1
            23   22  23 1
            24    4   8 1 #Up
            25   14  24 1 #Up


entry: C11772
name: --- - DCI - Dichloroisoproterenol
formula: C11H15Cl2NO
kcf:
ATOM        15
            1   C8y C     3.1042   -9.1958
            2   C8y C     3.1042  -10.0250
            3   C8x C     3.8245  -10.4375
            4   C8x C     4.5365  -10.0250
            5   C8y C     4.5365   -9.1958
            6   C8x C     3.8245   -8.7792
            7   X   Cl    2.3857   -8.7788
            8   X   Cl    2.3857  -10.4379
            9   C1c C     5.2555   -8.7797
            10  C1b C     5.9738   -9.1969
            11  N1b N     6.6928   -8.7808
            12  C1c C     7.4111   -9.1980
            13  C1a C     8.1300   -8.7818
            14  C1a C     7.4105  -10.0271
            15  O1a O     5.2561   -7.9505
BOND        15
            1     1   2 2
            2     2   8 1
            3     2   3 1
            4     5   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   12  13 1
            13   12  14 1
            14    1   7 1
            15    9  15 1 #Up


entry: C11773
name: --- - Epanolol
formula: C20H23N3O4
kcf:
ATOM        27
            1   C8x C    19.3738  -18.7989
            2   C8x C    19.3678  -17.3896
            3   C8x C    18.1575  -19.5005
            4   C8y C    18.1575  -16.6880
            5   C8x C    16.9414  -18.7929
            6   C8y C    16.9414  -17.3896
            7   C3b C    15.7253  -16.6880
            8   N3a N    14.5102  -15.9979
            9   O2a O    18.1589  -15.2891
            10  C1b C    19.3711  -14.5910
            11  C1c C    20.5819  -15.2917
            12  C1b C    21.7941  -14.5934
            13  N1b N    23.0048  -15.2942
            14  C1b C    24.2170  -14.5959
            15  C1b C    25.4276  -15.2966
            16  N1b N    26.6398  -14.5985
            17  C5a C    27.8507  -15.2991
            18  O5a O    29.0629  -14.6010
            19  C1b C    27.8492  -16.6980
            20  C8y C    26.6370  -17.3963
            21  C8x C    25.4310  -16.6924
            22  C8x C    24.2188  -17.3907
            23  C8y C    24.2173  -18.7896
            24  C8x C    25.4281  -19.4902
            25  C8x C    26.6403  -18.7921
            26  O1a O    23.0053  -19.4878
            27  O1a O    20.5804  -16.6905
BOND        28
            1     4   6 1
            2    13  14 1
            3     6   7 1
            4    14  15 1
            5     7   8 3
            6    15  16 1
            7     5   6 2
            8    16  17 1
            9    17  18 2
            10    4   9 1
            11   17  19 1
            12    1   2 1
            13   19  20 1
            14    9  10 1
            15    1   3 2
            16   10  11 1
            17    2   4 2
            18   11  12 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   25  20 1
            25    3   5 1
            26   23  26 1
            27   12  13 1
            28   27  11 1


entry: C11774
name: --- - Primidolol
formula: C17H23N3O4
kcf:
ATOM        24
            1   C8x C    19.4262  -21.0989
            2   C8x C    19.4902  -19.6906
            3   C8x C    18.2108  -21.8000
            4   C8y C    18.2108  -18.9895
            5   C8x C    16.9955  -21.0929
            6   C8y C    16.9955  -19.6906
            7   C1a C    15.7803  -18.9895
            8   O2a O    18.2121  -17.5916
            9   C1b C    19.4235  -16.8938
            10  C1c C    20.6334  -17.5941
            11  C1b C    21.8448  -16.8964
            12  N1b N    23.0546  -17.5965
            13  C1b C    24.2660  -16.8989
            14  C1b C    25.4759  -17.5990
            15  O1a O    20.6319  -18.9920
            16  N4y N    26.6847  -16.9004
            17  C8x C    27.8971  -17.6016
            18  C8y C    29.1105  -16.9021
            19  C8y C    29.1115  -15.5017
            20  N4x N    27.8991  -14.8005
            21  C8y C    26.6858  -15.5000
            22  C1a C    30.3206  -17.6019
            23  O5x O    25.4756  -14.8002
            24  O5x O    30.3227  -14.8036
BOND        25
            1    11  12 1
            2     4   6 2
            3    12  13 1
            4     6   7 1
            5    13  14 1
            6    14  16 1
            7     5   6 1
            8    15  10 1
            9     4   8 1
            10    1   2 2
            11    8   9 1
            12    1   3 1
            13    9  10 1
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  16 1
            20    2   4 1
            21   18  22 1
            22   10  11 1
            23   21  23 2
            24    3   5 2
            25   19  24 2


entry: C11775
name: --- - Xamoterol
formula: C16H25N3O5
kcf:
ATOM        24
            1   C8x C     0.4025  -10.5370
            2   C8x C     0.3990   -9.7059
            3   C8y C    -0.3148  -10.9508
            4   C8y C    -0.3148   -9.2921
            5   C8x C    -1.0320  -10.5335
            6   C8x C    -1.0320   -9.7059
            7   O2a O    -0.3140   -8.4671
            8   C1b C     0.4009   -8.0553
            9   C1c C     1.1150   -8.4685
            10  C1b C     1.8299   -8.0568
            11  N1b N     2.5439   -8.4700
            12  C1b C     3.2588   -8.0582
            13  C1b C     3.9728   -8.4715
            14  O1a O     1.1141   -9.2935
            15  N1b N     4.6863   -8.0592
            16  C5a C     5.4018   -8.4730
            17  O5a O     6.1179   -8.0602
            18  N1y N     5.4012   -9.2980
            19  O1a O    -0.3164  -11.7758
            20  C1x C     4.6878   -9.7076
            21  C1x C     4.6872  -10.5326
            22  O2x O     5.4014  -10.9457
            23  C1x C     6.1161  -10.5337
            24  C1x C     6.1167   -9.7087
BOND        25
            1    11  12 1
            2     5   6 1
            3    12  13 1
            4    13  15 1
            5    14   9 1
            6     4   7 1
            7     1   2 2
            8     7   8 1
            9    15  16 1
            10   16  17 2
            11    1   3 1
            12   16  18 1
            13    8   9 1
            14    3  19 1
            15    2   4 1
            16    9  10 1
            17    3   5 2
            18   10  11 1
            19    4   6 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  18 1


entry: C11776
name: --- - alpha-Methyl-m-tyramine - Gepefrine
formula: C9H13NO
kcf:
ATOM        11
            1   C8y C    15.6650  -14.2169
            2   C8x C    14.9573  -13.8058
            3   C8x C    15.6650  -15.0425
            4   C8y C    14.2421  -14.2169
            5   C8x C    14.9573  -15.4570
            6   C8x C    14.2421  -15.0425
            7   O1a O    13.5235  -13.8058
            8   C1b C    16.3880  -13.8005
            9   C1c C    17.1106  -14.2175
            10  N1a N    17.8336  -13.8011
            11  C1a C    17.1103  -15.0508
BOND        11
            1     4   6 2
            2     4   7 1
            3     5   6 1
            4     1   8 1
            5     1   2 2
            6     8   9 1
            7     1   3 1
            8     9  10 1
            9     2   4 1
            10    9  11 1
            11    3   5 2


entry: C11777
name: --- - Iproniazid
formula: C9H13N3O
kcf:
ATOM        13
            1   C8y C    21.3087  -16.7270
            2   C5a C    22.5218  -17.4268
            3   C8x C    20.1014  -17.4268
            4   C8x C    21.3087  -15.3272
            5   N1b N    23.7350  -16.7270
            6   O5a O    22.5218  -18.8266
            7   C8x C    18.8825  -16.7270
            8   C8x C    20.1014  -14.6215
            9   N1b N    24.9540  -17.4268
            10  N5x N    18.8825  -15.3272
            11  C1c C    26.1608  -16.7263
            12  C1a C    27.3708  -17.4209
            13  C1a C    26.1574  -15.3309
BOND        13
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     7  10 2
            8     8  10 1
            9     9  11 1
            10    1   2 1
            11   11  12 1
            12    1   3 2
            13   11  13 1


entry: C11778
name: --- - 3-Acetylmorphine - O(3)-Monoacetylmorphine
formula: C19H21NO4
kcf:
ATOM        24
            1   C7a C    -2.9858   -2.0220
            2   O7a O    -2.3110   -1.6391
            3   O7a O    -3.6553   -1.6327
            4   C1a C    -2.9898   -2.7970
            5   C1z C    -0.9677   -3.9689
            6   C8y C    -0.9677   -3.1964
            7   C1y C    -0.2980   -4.3626
            8   C1y C    -1.6374   -4.3523
            9   C1x C    -0.2980   -3.5309
            10  C8y C    -1.6408   -2.8095
            11  C8y C    -0.2911   -2.8095
            12  C1y C     0.3751   -3.9758
            13  C2x C    -0.3049   -5.1323
            14  O2x O    -2.4243   -3.6033
            15  C1y C    -1.6443   -5.1289
            16  C1x C     1.0759   -3.5275
            17  C8y C    -1.6408   -2.0294
            18  C1x C     0.3786   -3.2033
            19  C8x C    -0.2911   -2.0294
            20  N1y N     1.0517   -4.3661
            21  C2x C    -0.9746   -5.5151
            22  O1a O    -2.3167   -5.5082
            23  C8x C    -0.9677   -1.6432
            24  C1a C     1.7828   -3.9964
BOND        28
            1     1   3 2
            2     1   4 1
            3     1   2 1
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 1
            9     6  11 2
            10    7  12 1
            11    7  13 1
            12    8  14 1 #Down
            13    8  15 1
            14    9  16 1
            15   10  17 2
            16   11  18 1
            17   11  19 1
            18   12  20 1 #Up
            19   13  21 2
            20   15  22 1 #Down
            21   17  23 1
            22   17   2 1
            23   20  24 1
            24   10  14 1
            25   12  18 1
            26   15  21 1
            27   16  20 1
            28   19  23 2


entry: C11779
name: --- - Heterocodeine
formula: C18H21NO3
kcf:
ATOM        22
            1   C1z C    15.3089  -14.1054
            2   C8y C    15.3055  -13.3269
            3   C1y C    15.9736  -14.4998
            4   C1y C    14.6263  -14.4894
            5   C1x C    15.9736  -13.7075
            6   C8y C    14.6263  -12.9436
            7   C8y C    15.9770  -12.9436
            8   C1y C    16.6486  -14.1123
            9   C2x C    15.9701  -15.2741
            10  O2x O    13.8555  -13.6635
            11  C1y C    14.6228  -15.2638
            12  C1x C    17.3208  -13.7213
            13  C8y C    14.6263  -12.1583
            14  C1x C    16.6520  -13.3304
            15  C8x C    15.9770  -12.1583
            16  N1y N    17.3277  -14.5026
            17  C2x C    15.2951  -15.6582
            18  O2a O    13.9444  -15.6547
            19  C8x C    15.3089  -11.7715
            20  O1a O    13.9513  -11.7715
            21  C1a C    18.0779  -14.2971
            22  C1a C    13.2561  -15.2526
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   18  22 1


entry: C11780
name: --- - 6-Ethylmorphine
formula: C19H23NO3
kcf:
ATOM        23
            1   C1z C    15.6547  -15.6679
            2   C8y C    15.6513  -14.8894
            3   C1y C    16.3194  -16.0623
            4   C1y C    14.9763  -16.0519
            5   C1x C    16.3194  -15.2700
            6   C8y C    14.9763  -14.5061
            7   C8y C    16.3228  -14.5061
            8   C1y C    16.9944  -15.6748
            9   C2x C    16.3159  -16.8366
            10  O2x O    14.2013  -15.2260
            11  C1y C    14.9728  -16.8263
            12  C1x C    17.6667  -15.2838
            13  C8y C    14.9763  -13.7208
            14  C1x C    16.9978  -14.8929
            15  C8x C    16.3228  -13.7208
            16  N1y N    17.6736  -16.0651
            17  C2x C    15.6409  -17.2207
            18  O2a O    14.2902  -17.2172
            19  C8x C    15.6547  -13.3340
            20  O1a O    14.2971  -13.3340
            21  C1a C    18.4237  -15.8596
            22  C1b C    13.6020  -16.8151
            23  C1a C    12.9113  -17.2130
BOND        27
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1 #Down
            9     4  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    7  15 2
            14    8  16 1 #Up
            15    9  17 2
            16   11  18 1 #Down
            17   13  19 2
            18   13  20 1
            19   16  21 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   18  22 1
            26    1   2 1
            27   22  23 1


entry: C11781
name: --- - 6-Acetylmorphine - 6-O-Monoacetylmorphine
formula: C19H21NO4
kcf:
ATOM        24
            1   C7a C    13.5995  -16.5041
            2   O7a O    14.2907  -16.9041
            3   O7a O    13.5995  -15.7083
            4   C1a C    12.9102  -16.9045
            5   C1z C    15.6547  -15.3554
            6   C8y C    15.6513  -14.5769
            7   C1y C    16.3194  -15.7498
            8   C1y C    14.9763  -15.7394
            9   C1x C    16.3194  -14.9575
            10  C8y C    14.9763  -14.1936
            11  C8y C    16.3228  -14.1936
            12  C1y C    16.9944  -15.3623
            13  C2x C    16.3159  -16.5241
            14  O2x O    14.2013  -14.9135
            15  C1y C    14.9728  -16.5138
            16  C1x C    17.6666  -14.9713
            17  C8y C    14.9763  -13.4083
            18  C1x C    16.9978  -14.5804
            19  C8x C    16.3228  -13.4083
            20  N1y N    17.6735  -15.7526
            21  C2x C    15.6409  -16.9082
            22  C8x C    15.6547  -13.0215
            23  O1a O    14.2971  -13.0215
            24  C1a C    18.4237  -15.5471
BOND        28
            1     1   3 2
            2     1   4 1
            3     1   2 1
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 1 #Down
            13    8  15 1
            14    9  16 1
            15   10  17 1
            16   11  18 1
            17   11  19 2
            18   12  20 1 #Up
            19   13  21 2
            20   15   2 1 #Down
            21   17  22 2
            22   17  23 1
            23   20  24 1
            24   10  14 1
            25   12  18 1
            26   15  21 1
            27   16  20 1
            28   19  22 1


entry: C11782
name: --- - Dihydromorphine
formula: C17H21NO3
kcf:
ATOM        21
            1   C1z C    15.0214  -14.9346
            2   C8y C    15.0180  -14.1644
            3   C1y C    15.6819  -15.3290
            4   C1y C    14.3430  -15.3186
            5   C1x C    15.6819  -14.5409
            6   C8y C    14.3430  -13.7811
            7   C8y C    15.6853  -13.7811
            8   C1y C    16.3569  -14.9415
            9   C1x C    15.6784  -16.0991
            10  O2x O    13.5763  -14.4968
            11  C1y C    14.3395  -16.0888
            12  C1x C    17.0209  -14.5547
            13  C8y C    14.3430  -13.0000
            14  C1x C    16.3603  -14.1679
            15  C8x C    15.6853  -13.0000
            16  N1y N    17.0278  -15.3359
            17  C1x C    15.0076  -16.4790
            18  O1a O    13.6653  -16.4755
            19  C8x C    15.0214  -12.6131
            20  O1a O    13.6722  -12.6131
            21  C1a C    17.7779  -15.1304
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 1 #Down
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1


entry: C11783
name: --- - Minovincinine
formula: C21H26N2O3
kcf:
ATOM        26
            1   C1z C    16.3124  -13.7790
            2   C1y C    17.0126  -13.3720
            3   C2y C    16.3158  -14.5834
            4   C8y C    14.9270  -13.7790
            5   C1x C    15.8012  -13.1174
            6   C1z C    17.7164  -13.7755
            7   N1y N    17.0057  -12.5571
            8   C2y C    17.0195  -14.9877
            9   N1x N    15.6197  -14.9877
            10  C8y C    14.9270  -14.5834
            11  C8x C    14.2309  -13.3823
            12  C1x C    16.2082  -12.5082
            13  C1x C    17.7233  -14.5869
            14  C1x C    18.4194  -13.3651
            15  C1c C    18.3987  -14.1695
            16  C1x C    17.7129  -12.1459
            17  C8x C    14.2309  -14.9912
            18  C8x C    13.5451  -13.7790
            19  C1x C    18.4228  -12.5502
            20  C1a C    19.0845  -13.7721
            21  C8x C    13.5451  -14.5834
            22  C7a C    17.0167  -15.8041
            23  O7a O    17.7292  -16.2083
            24  O7a O    16.3042  -16.2083
            25  C1a C    17.7250  -17.0291
            26  O1a O    18.3993  -14.9945
BOND        30
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     3   8 2
            5     3   9 1
            6     4  10 2
            7     4  11 1
            8     5  12 1
            9     6  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13   10  17 1
            14   11  18 2
            15   14  19 1
            16   15  20 1
            17   17  21 2
            18    7  12 1
            19    8  13 1
            20    9  10 1
            21   16  19 1
            22   18  21 1
            23    8  22 1
            24    1   2 1
            25   22  23 1
            26    1   3 1
            27   22  24 2
            28    1   4 1
            29   23  25 1
            30   15  26 1


entry: C11784
name: --- - Echitovenine
formula: C23H28N2O4
kcf:
ATOM        29
            1   C1z C    15.9416  -13.3624
            2   C1y C    16.6418  -12.9554
            3   C2y C    15.9450  -14.1668
            4   C8y C    14.5562  -13.3624
            5   C1x C    15.4304  -12.7008
            6   C1z C    17.3456  -13.3589
            7   N1y N    16.6349  -12.1405
            8   C2y C    16.6487  -14.5711
            9   N1x N    15.2489  -14.5711
            10  C8y C    14.5562  -14.1668
            11  C8x C    13.8601  -12.9657
            12  C1x C    15.8374  -12.0916
            13  C1x C    17.3525  -14.1703
            14  C1x C    18.0486  -12.9485
            15  C1c C    18.0279  -13.7529
            16  C1x C    17.3421  -11.7293
            17  C8x C    13.8601  -14.5746
            18  C8x C    13.1743  -13.3624
            19  C1x C    18.0520  -12.1336
            20  C1a C    18.7137  -13.3555
            21  C8x C    13.1743  -14.1668
            22  C7a C    16.6459  -15.3875
            23  O7a O    17.3584  -15.7917
            24  O7a O    15.9334  -15.7917
            25  C1a C    17.3542  -16.6125
            26  O7a O    18.0285  -14.5779
            27  C7a C    18.7433  -14.9898
            28  O7a O    18.7439  -15.8148
            29  C1a C    19.4574  -14.5768
BOND        33
            1     2   7 1
            2     3   8 2
            3     3   9 1
            4     4  10 2
            5     4  11 1
            6     5  12 1
            7     6  13 1
            8     6  14 1
            9     6  15 1 #Down
            10    7  16 1
            11   10  17 1
            12   11  18 2
            13   14  19 1
            14   15  20 1
            15   17  21 2
            16    7  12 1
            17    8  13 1
            18    9  10 1
            19   16  19 1
            20   18  21 1
            21    8  22 1
            22    1   2 1
            23   22  23 1
            24    1   3 1
            25   22  24 2
            26    1   4 1
            27   23  25 1
            28   15  26 1
            29   26  27 1
            30    1   5 1 #Up
            31   27  28 2
            32    2   6 1
            33   27  29 1


entry: C11785
name: --- - Normorphine
formula: C16H17NO3
kcf:
ATOM        20
            1   C1z C    15.3964  -14.5179
            2   C8y C    15.3930  -13.7478
            3   C1y C    16.0611  -14.9123
            4   C1y C    14.7221  -14.9019
            5   C1x C    16.0611  -14.1242
            6   C8y C    14.7221  -13.3644
            7   C8y C    16.0645  -13.3644
            8   C1y C    16.7319  -14.5248
            9   C2x C    16.0576  -15.6824
            10  O2x O    13.9513  -14.0802
            11  C1y C    14.7186  -15.6721
            12  C1x C    17.4000  -14.1380
            13  C8y C    14.7221  -12.5833
            14  C1x C    16.7353  -13.7513
            15  C8x C    16.0645  -12.5833
            16  N1x N    17.4069  -14.9192
            17  C2x C    15.3826  -16.0623
            18  O1a O    14.0402  -16.0588
            19  C8x C    15.3964  -12.1965
            20  O1a O    14.0471  -12.1965
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1


entry: C11786
name: --- - Morphine N-oxide
formula: C17H19NO4
kcf:
ATOM        22
            1   C1z C    15.0547  -14.1013
            2   C8y C    15.0513  -13.3311
            3   C1y C    15.7194  -14.4957
            4   C1y C    14.3804  -14.4853
            5   C1x C    15.7194  -13.7075
            6   C8y C    14.3804  -12.9478
            7   C8y C    15.7228  -12.9478
            8   C1y C    16.3902  -14.1082
            9   C2x C    15.7159  -15.2657
            10  O2x O    13.6096  -13.6635
            11  C1y C    14.3769  -15.2554
            12  C1x C    17.0583  -13.7213
            13  C8y C    14.3804  -12.1666
            14  C1x C    16.3936  -13.3346
            15  C8x C    15.7228  -12.1666
            16  N2y N    17.0652  -14.5026 #+
            17  C2x C    15.0450  -15.6457
            18  O1a O    13.7027  -15.6422
            19  C8x C    15.0547  -11.7798
            20  O1a O    13.7054  -11.7798
            21  O0  O    17.4630  -15.1867 #-
            22  C1a C    17.7458  -14.0958
BOND        26
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1 #Down
            9     4  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    7  15 2
            14    8  16 1 #Up
            15    9  17 2
            16   11  18 1 #Down
            17   13  19 2
            18   13  20 1
            19    6  10 1
            20    8  14 1
            21   11  17 1
            22   12  16 1
            23   15  19 1
            24   16  21 1
            25    1   2 1
            26   16  22 1


entry: C11787
name: --- - Nalorphine
formula: C19H21NO3
kcf:
ATOM        23
            1   C1z C    13.9751   -7.0886
            2   C8y C    13.9717   -6.3127
            3   C1y C    14.6372   -7.4782
            4   C1y C    13.2992   -7.4713
            5   C1x C    14.5544   -6.5265
            6   C8y C    13.2958   -5.9265
            7   C8y C    14.6441   -5.9265
            8   C1y C    15.3096   -7.0920
            9   C2x C    14.6337   -8.2506
            10  O2x O    12.6751   -6.7231
            11  C1y C    13.2923   -8.2403
            12  C1x C    16.0130   -6.5265
            13  C8y C    13.2958   -5.1472
            14  C1x C    15.3130   -6.3162
            15  C8x C    14.6441   -5.1472
            16  N1y N    15.9820   -7.4817
            17  C2x C    13.9613   -8.6334
            18  O1a O    12.6165   -8.6265
            19  C8x C    13.9751   -4.7610
            20  O1a O    12.6234   -4.7610
            21  C1b C    16.8027   -7.0782
            22  C2b C    17.4303   -7.4334
            23  C2a C    18.0475   -7.0644
BOND        27
            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     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 1
            19   13  20 1
            20   16  21 1
            21   21  22 1
            22   22  23 2
            23    6  10 1
            24    8  14 1
            25   11  17 1
            26   12  16 1
            27   15  19 2


entry: C11788
name: --- - N-Methyl morphinan - 17-Methylmorphinan
formula: C17H23N
kcf:
ATOM        18
            1   C1z C    14.5525  -14.9769
            2   C8y C    14.5559  -14.1915
            3   C1y C    15.2345  -15.3735
            4   C1x C    15.1138  -14.4191
            5   C1x C    13.8705  -15.3700
            6   C8y C    15.2414  -13.8026
            7   C8x C    13.8843  -13.7957
            8   C1y C    15.9207  -14.9838
            9   C1x C    15.2345  -16.1590
            10  C1x C    16.5890  -14.4156
            11  C1x C    13.8705  -16.1590
            12  C1x C    15.9241  -14.1984
            13  C8x C    15.2483  -13.0205
            14  C8x C    13.8912  -13.0101
            15  N1y N    16.5994  -15.3838
            16  C1x C    14.5525  -16.5591
            17  C8x C    14.5732  -12.6205
            18  C1a C    17.3083  -14.9708
BOND        21
            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    8  12 1
            18   10  15 1
            19   11  16 1
            20   14  17 1
            21   15  18 1


entry: C11789
name: --- - Metazocine
formula: C15H21NO
kcf:
ATOM        17
            1   C1z C     6.2774   -8.9228
            2   C8y C     6.2808   -8.1457
            3   C1y C     6.9512   -9.3152
            4   C1x C     6.8347   -8.3733
            5   C1a C     5.5996   -9.3117
            6   C8y C     6.9581   -7.7610
            7   C8x C     5.6134   -7.7541
            8   C1y C     7.6290   -8.9297
            9   C1a C     6.9512  -10.0965
            10  C1x C     8.2889   -8.3698
            11  C1x C     7.6324   -8.1526
            12  C8x C     6.9650   -6.9872
            13  C8y C     5.6203   -6.9768
            14  N1y N     8.2993   -9.3255
            15  C8x C     6.2981   -6.5914
            16  O1a O     4.9083   -6.5666
            17  C1a C     9.0042   -8.9125
BOND        19
            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 #Down
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1 #Up
            14   12  15 2
            15    8  11 1
            16   10  14 1
            17   13  15 1
            18   13  16 1
            19   14  17 1


entry: C11790
name: --- - Phenazocine
formula: C22H27NO
kcf:
ATOM        24
            1   C1b C     9.7865   -7.3003
            2   C1b C    10.4674   -7.7058
            3   C8y C    11.1539   -7.3166
            4   C8x C    11.1579   -6.5231
            5   C8x C    11.8500   -6.1355
            6   C8x C    12.5310   -6.5411
            7   C8x C    12.5233   -7.3321
            8   C8x C    11.8312   -7.7197
            9   N1y N     9.0952   -7.6880
            10  C1z C     7.0317   -7.2770
            11  C8y C     7.0351   -6.4832
            12  C1y C     7.7178   -7.6777
            13  C1x C     7.5971   -6.7108
            14  C1a C     6.3412   -7.6742
            15  C8y C     7.7247   -6.0859
            16  C8x C     6.3509   -6.0790
            17  C1y C     8.4082   -7.2839
            18  C1a C     7.7178   -8.4673
            19  C1x C     9.0848   -6.7073
            20  C1x C     8.4116   -6.4901
            21  C8x C     7.7316   -5.2956
            22  C8y C     6.3578   -5.2852
            23  C8x C     7.0482   -4.8914
            24  O1a O     5.6375   -4.8667
BOND        27
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     9   1 1
            6     1   2 1
            7     2   3 1
            8     3   4 2
            9     4   5 1
            10   12  18 1 #Down
            11   13  19 1
            12   15  20 1
            13   15  21 1
            14   16  22 2
            15   17   9 1 #Up
            16   21  23 2
            17   17  20 1
            18   19   9 1
            19   22  23 1
            20   22  24 1
            21   10  11 1
            22   10  12 1
            23   10  13 1 #Up
            24   10  14 1
            25   11  15 2
            26   11  16 1
            27   12  17 1


entry: C11791
name: --- - Bremazocine
formula: C20H29NO2
kcf:
ATOM        23
            1   C1z C    14.2482  -15.9270
            2   C8y C    14.2516  -15.1332
            3   C1z C    14.9428  -16.3236
            4   C1x C    14.8221  -15.3608
            5   C1b C    13.5621  -16.3201
            6   C8y C    14.9497  -14.7359
            7   C8x C    13.5759  -14.7290
            8   C1y C    15.6331  -15.9339
            9   C1x C    16.3097  -15.3573
            10  C1x C    15.6365  -15.1401
            11  C8x C    14.9566  -13.9456
            12  C8y C    13.5828  -13.9352
            13  N1y N    16.3201  -16.3339
            14  C8x C    14.2731  -13.5414
            15  C1a C    15.5692  -16.7941
            16  O1a O    12.8958  -13.5375
            17  C1a C    12.8781  -15.9260
            18  C1a C    14.2588  -16.7175
            19  C1b C    16.9958  -15.9417
            20  C1z C    17.6750  -16.3333
            21  C1x C    18.0677  -17.0140
            22  C1x C    18.4592  -16.3321
            23  O1a O    17.2833  -17.0125
BOND        26
            1     7  12 2
            2     8  13 1 #Up
            3    11  14 2
            4     8  10 1
            5     9  13 1
            6    12  14 1
            7     3  15 1
            8    12  16 1
            9     1   2 1
            10    5  17 1
            11    1   3 1
            12    1   4 1 #Up
            13    5   1 1
            14    2   6 2
            15    2   7 1
            16   18   3 1
            17   13  19 1
            18    3   8 1
            19   20  19 1
            20    4   9 1
            21    6  10 1
            22   20  21 1
            23   20  22 1
            24   22  21 1
            25    6  11 1
            26   20  23 1 #Down


entry: C11792
name: --- - Ketobemidone
formula: C15H21NO2
kcf:
ATOM        18
            1   C1z C     4.3497   -3.3824
            2   C8y C     3.6283   -3.7928
            3   C5a C     5.0677   -3.7928
            4   C1x C     3.6283   -2.9645
            5   C1x C     5.0642   -2.9645
            6   C8x C     3.6283   -4.6211
            7   C8x C     2.9138   -3.3749
            8   C1b C     5.7815   -3.3824
            9   O5a O     5.0677   -4.6246
            10  C1x C     3.6283   -2.1362
            11  C1x C     5.0642   -2.1362
            12  C8x C     2.9138   -5.0391
            13  C8y C     2.1924   -3.7928
            14  N1y N     4.3497   -1.7182
            15  C8x C     2.1924   -4.6211
            16  C1a C     4.3497   -0.8900
            17  O1a O     1.4739   -3.3802
            18  C1a C     6.4994   -3.7962
BOND        19
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     2   7 2
            6     3   8 1
            7     3   9 2
            8     4  10 1
            9     5  11 1
            10    6  12 2
            11    7  13 1
            12   10  14 1
            13   12  15 1
            14   14  16 1
            15   11  14 1
            16   13  15 2
            17   13  17 1
            18    1   2 1
            19    8  18 1


entry: C11793
name: --- - Etorphine
formula: C25H33NO4
kcf:
ATOM        30
            1   C1z C    10.4184   -7.7311
            2   C1z C    11.1073   -8.1484
            3   C1y C     9.7122   -8.1277
            4   C8y C    10.4219   -6.9250
            5   C1x C    11.1177   -7.3284
            6   C1y C    11.8211   -7.7484
            7   C1x C    11.0970   -8.9546
            8   C2x C    10.7776   -8.7574
            9   C1z C     9.7018   -8.9339
            10  O2x O     9.3095   -7.2147
            11  C8y C     9.7225   -6.5189
            12  C8y C    11.1246   -6.5292
            13  C1x C    12.5100   -7.3457
            14  N1y N    12.5169   -8.1587
            15  C1x C    11.8315   -6.9388
            16  C1y C    10.3943   -9.3470
            17  C2x C    10.0749   -8.3436
            18  O2a O     8.8888   -8.9270
            19  C8y C     9.7294   -5.7057
            20  C8x C    11.1315   -5.7161
            21  C1a C    13.2197   -7.7553
            22  C1d C    10.3805  -10.1531
            23  C1a C     8.3102   -9.4987
            24  C8x C    10.4357   -5.3023
            25  O1a O     9.0233   -5.2919
            26  C1b C    11.0728  -10.5704
            27  C1a C     9.6708  -10.5497
            28  O1a O     9.6708   -9.7470
            29  C1b C    11.7832  -10.1635
            30  C1a C    12.4921  -10.5785
BOND        35
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     2   8 1 #Down
            7     3   9 1
            8     3  10 1 #Down
            9     4  11 1
            10    4  12 2
            11    5  13 1
            12    6  14 1 #Up
            13    6  15 1
            14    7  16 1
            15    8  17 2
            16    9  18 1
            17   11  19 2
            18   12  20 1
            19   14  21 1
            20   16  22 1
            21   18  23 1
            22   19  24 1
            23   19  25 1
            24   22  26 1
            25   22  27 1 #Up
            26   22  28 1 #Down
            27   26  29 1
            28    9  16 1
            29    9  17 1 #Down
            30   10  11 1
            31   12  15 1
            32   14  13 1 #Up
            33   20  24 2
            34   29  30 1
            35    1   2 1


entry: C11794
name: --- - Diprenorphine
formula: C26H35NO4
kcf:
ATOM        31
            1   C1z C     7.5725   -6.3186
            2   C1z C     8.2615   -6.7359
            3   C1y C     6.8664   -6.7152
            4   C8y C     7.5760   -5.5125
            5   C1x C     8.2719   -5.9159
            6   C1y C     8.9711   -6.3359
            7   C1x C     8.2512   -7.5421
            8   C1x C     7.9318   -7.3449
            9   C1z C     6.8560   -7.5214
            10  O2x O     6.4637   -5.8022
            11  C8y C     6.8767   -5.1064
            12  C8y C     8.2788   -5.1167
            13  C1x C     9.6642   -5.9332
            14  N1y N     9.6711   -6.7462
            15  C1x C     8.9815   -5.5263
            16  C1y C     7.5484   -7.9345
            17  C1x C     7.2290   -6.9311
            18  O2a O     6.0430   -7.5145
            19  C8y C     6.8836   -4.2932
            20  C8x C     8.2857   -4.3036
            21  C1b C    10.3738   -6.3428
            22  C1d C     7.5346   -8.7406
            23  C1a C     5.4643   -8.0862
            24  C8x C     7.5898   -3.8898
            25  O1a O     6.1775   -3.8794
            26  C1a C     8.2270   -9.1579
            27  C1a C     6.8250   -9.1372
            28  O1a O     6.8250   -8.3345
            29  C1y C    11.0821   -6.7589
            30  C1x C    11.4838   -7.4690
            31  C1x C    11.8997   -6.7579
BOND        37
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Down
            5     3   9 1
            6     3  10 1 #Down
            7     4  11 1
            8     4  12 2
            9     5  13 1
            10    6  14 1 #Up
            11    6  15 1
            12    7  16 1
            13    8  17 1
            14    9  18 1
            15   11  19 2
            16   12  20 1
            17   14  21 1
            18   16  22 1
            19   18  23 1
            20   19  24 1
            21   19  25 1
            22   22  26 1
            23   22  27 1
            24   22  28 1
            25    9  16 1
            26    9  17 1 #Down
            27   10  11 1
            28   12  15 1
            29   14  13 1 #Up
            30   20  24 2
            31    1   2 1
            32   21  29 1
            33    1   3 1
            34    1   4 1
            35   29  30 1
            36   29  31 1
            37   31  30 1


entry: C11795
name: --- - Ethylketocyclazocine
formula: C19H25NO2
kcf:
ATOM        22
            1   C1y C     5.9167   -3.8250
            2   C1x C     6.6208   -4.2333
            3   C1x C     6.6181   -3.4156
            4   C1z C     2.4475   -3.3936
            5   C1y C     3.1281   -3.8026
            6   C1b C     1.7456   -3.7819
            7   C8y C     2.4510   -2.5917
            8   C1x C     3.1385   -2.9909
            9   C1y C     3.8336   -3.4109
            10  C1a C     3.1178   -4.6004
            11  C8x C     1.7559   -2.1897
            12  C8y C     3.1454   -2.2000
            13  C1x C     4.5142   -3.0082
            14  N1y N     4.5211   -3.8129
            15  C5x C     3.8440   -2.6055
            16  C8y C     1.7628   -1.3849
            17  C8x C     3.1523   -1.3953
            18  C1b C     5.2197   -3.4137
            19  C8x C     2.4648   -0.9857
            20  C1a C     1.0496   -3.3675
            21  O5x O     4.5498   -2.2080
            22  O1a O     1.0640   -0.9710
BOND        25
            1     3   2 1
            2     4   5 1
            3     4   6 1
            4     4   7 1
            5     4   8 1 #Up
            6     5   9 1
            7     5  10 1
            8     7  11 1
            9     7  12 2
            10    8  13 1
            11    9  14 1 #Up
            12    9  15 1
            13   11  16 2
            14   12  17 1
            15   14  18 1
            16   16  19 1
            17   12  15 1
            18   14  13 1 #Up
            19   17  19 2
            20   18   1 1
            21    6  20 1
            22    1   2 1
            23   15  21 2
            24    1   3 1
            25   16  22 1


entry: C11796
name: --- - U 50488
formula: C19H26Cl2N2O
kcf:
ATOM        24
            1   C1b C     4.3634   -7.4133
            2   C8y C     5.1925   -7.4267
            3   C8x C     5.5917   -8.1507
            4   C8x C     6.4207   -8.1641
            5   C8y C     6.8489   -7.4563
            6   C8y C     6.4438   -6.7311
            7   C8x C     5.6148   -6.7178
            8   X   Cl    6.8720   -6.0193
            9   X   Cl    7.6779   -7.4697
            10  C5a C     3.9625   -6.6923
            11  N1c N     3.1376   -6.6789
            12  O5a O     4.3865   -5.9845
            13  C1y C     2.7367   -5.9579
            14  C1a C     2.7136   -7.3866
            15  C1x C     3.1619   -5.2556
            16  C1x C     2.7610   -4.5346
            17  C1x C     1.9361   -4.5212
            18  C1x C     1.5121   -5.2289
            19  C1y C     1.9130   -5.9500
            20  N1y N     1.4913   -6.6591
            21  C1x C     0.6689   -6.7347
            22  C1x C     0.4870   -7.5394
            23  C1x C     1.1961   -7.9610
            24  C1x C     1.8163   -7.4170
BOND        26
            1    10  12 2
            2     4   5 2
            3    11  13 1
            4     5   6 1
            5    11  14 1
            6     6   7 2
            7     7   2 1
            8     1   2 1
            9     6   8 1
            10    5   9 1
            11   13  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  13 1
            17   19  20 1
            18    1  10 1
            19    2   3 2
            20   10  11 1
            21    3   4 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  20 1


entry: C11797
name: --- - Tifluadom
formula: C22H20FN3OS
kcf:
ATOM        28
            1   C2y C     7.5990   -8.1624
            2   C8y C     7.1232   -7.6245
            3   C8y C     7.6025   -8.9624
            4   N2x N     8.4818   -8.1624
            5   C8y C     7.1266   -6.8451
            6   C8x C     6.4473   -8.0279
            7   C8x C     6.9163   -9.3555
            8   C8y C     8.2921   -9.3520
            9   C1x C     8.9611   -7.7176
            10  N1y N     8.0370   -6.3245
            11  C8x C     6.4439   -6.4486
            12  C8x C     5.7645   -7.6348
            13  C8x C     6.9197  -10.1520
            14  C8x C     8.2956  -10.1486
            15  C1y C     8.9577   -6.8038
            16  C1a C     8.0232   -5.2900
            17  C8x C     5.7611   -6.8486
            18  C8x C     7.6059  -10.5451
            19  C1b C     9.6542   -6.3708
            20  N1b N    10.3750   -6.7625
            21  C5a C    11.0750   -6.3333
            22  C8y C    11.7958   -6.7250
            23  X   F     9.0037   -8.9346
            24  O5a O    11.0708   -5.5083
            25  C8x C    11.9026   -7.5384
            26  S2x S    12.7092   -7.6881
            27  C8x C    13.1009   -6.9673
            28  C8x C    12.5364   -6.3720
BOND        31
            1     5  11 1
            2     6  12 2
            3     7  13 1
            4     8  14 2
            5     9  15 1
            6    10  16 1
            7    11  17 2
            8    13  18 2
            9    10  15 1
            10   12  17 1
            11   14  18 1
            12   15  19 1
            13    1   2 1
            14   19  20 1
            15    1   3 1
            16   20  21 1
            17    1   4 2
            18   21  22 1
            19    2   5 2
            20    8  23 1
            21    2   6 1
            22   21  24 2
            23   27  28 2
            24    3   7 2
            25    3   8 1
            26    4   9 1
            27    5  10 1
            28   22  25 2
            29   25  26 1
            30   26  27 1
            31   28  22 1


entry: C11798
name: --- - Mepyramine - Pyrilamine
formula: C17H23N3O
kcf:
ATOM        21
            1   C8x C    26.8382  -17.3809
            2   C8y C    26.8382  -18.7828
            3   C8x C    28.0522  -19.4838
            4   C8x C    29.2664  -18.7828
            5   C8y C    29.2664  -17.3809
            6   C8x C    28.0522  -16.6800
            7   O2a O    25.6242  -19.4838
            8   C1a C    24.4270  -18.7924
            9   C1b C    30.4991  -16.6690
            10  N1c N    31.7060  -17.3656
            11  C1b C    32.8899  -16.6819
            12  C1b C    34.0855  -17.3721
            13  C8y C    31.7064  -18.7824
            14  N5x N    30.4689  -19.4978
            15  C8x C    30.4696  -20.8997
            16  C8x C    31.6840  -21.6000
            17  C8x C    32.9216  -20.8846
            18  C8x C    32.9208  -19.4827
            19  N1c N    35.2750  -16.6852
            20  C1a C    36.4677  -17.3738
            21  C1a C    35.2751  -15.2783
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     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 1


entry: C11799
name: --- - SK&F 91581
formula: C8H14N4S
kcf:
ATOM        13
            1   C8y C    14.8206  -15.0949
            2   C1b C    15.5344  -15.5087
            3   C8x C    14.0689  -15.4260
            4   N5x N    14.7344  -14.2708
            5   C1b C    16.2516  -15.0949
            6   N4x N    13.5171  -14.8122
            7   C8x C    13.9275  -14.0984
            8   C1b C    16.9659  -15.5076
            9   N1b N    17.6805  -15.0953
            10  C2c C    18.3949  -15.5080
            11  S0  S    19.1095  -15.0957
            12  N1b N    18.3946  -16.3330
            13  C1a C    19.1089  -16.7458
BOND        13
            1     3   6 1
            2     4   7 2
            3     6   7 1
            4     5   8 1
            5     1   2 1
            6     8   9 1
            7     1   3 2
            8     9  10 1
            9     1   4 1
            10   10  11 2
            11    2   5 1
            12   10  12 1
            13   12  13 1


entry: C11800
name: --- - Thiaburimamide
formula: C8H14N4S2
kcf:
ATOM        14
            1   C8y C     2.5057   -6.7190
            2   C8x C     1.7499   -7.0542
            3   N5x N     2.4195   -5.8872
            4   C1b C     3.2272   -7.1335
            5   N4x N     1.1982   -6.4362
            6   C8x C     1.6085   -5.7182
            7   S2a S     3.9451   -6.7190
            8   C1b C     4.6630   -7.1335
            9   C1b C     5.3810   -6.7190
            10  N1b N     6.0990   -7.1335
            11  C2c C     6.8204   -6.7190
            12  N1b N     7.5342   -7.1335
            13  S0  S     6.8204   -5.8872
            14  C1a C     8.2522   -6.7190
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1


entry: C11801
name: --- - 4-Methylburimamide
formula: C10H18N4S
kcf:
ATOM        15
            1   C8y C     0.7516   -6.1065
            2   C8y C    -0.0043   -6.4375
            3   N5x N     0.6654   -5.2747
            4   C1b C     1.4730   -6.5168
            5   N4x N    -0.5560   -5.8237
            6   C8x C    -0.1457   -5.1057
            7   C1b C     2.1909   -6.1065
            8   C1b C     2.9089   -6.5168
            9   C1b C     3.6268   -6.1065
            10  N1b N     4.3448   -6.5168
            11  C2c C     5.0663   -6.1065
            12  N1b N     5.7801   -6.5168
            13  S0  S     5.0663   -5.2747
            14  C1a C     6.4980   -6.1065
            15  C1a C    -0.1778   -7.2482
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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1
            15    2  15 1


entry: C11802
name: --- - Oxaburimamide
formula: C8H14N4OS
kcf:
ATOM        14
            1   C8y C     0.2932   -9.9732
            2   C8x C    -0.4626  -10.3083
            3   N5x N     0.2070   -9.1414
            4   C1b C     1.0147  -10.3876
            5   N4x N    -1.0143   -9.6904
            6   C8x C    -0.6040   -8.9724
            7   O2a O     1.7326   -9.9732
            8   C1b C     2.4505  -10.3876
            9   C1b C     3.1685   -9.9732
            10  N1b N     3.8865  -10.3876
            11  C2c C     4.6079   -9.9732
            12  N1b N     5.3217  -10.3876
            13  S0  S     4.6079   -9.1414
            14  C1a C     6.0397   -9.9732
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1


entry: C11803
name: --- - Oxmetidine
formula: C19H21N5O3S
kcf:
ATOM        28
            1   C8y C    -1.9651   -9.7023
            2   C8y C    -2.7168  -10.0333
            3   N5x N    -2.0513   -8.8747
            4   C1b C    -1.2478  -10.1126
            5   N4x N    -3.2685   -9.4195
            6   C8x C    -2.8582   -8.7057
            7   S2a S    -0.5341   -9.7023
            8   C1b C     0.1797  -10.1126
            9   C1b C     0.8935   -9.7023
            10  N1b N     1.6073  -10.1126
            11  C1a C    -2.8903  -10.8399
            12  N5x N     2.3246   -8.8747
            13  C8y C     2.3205   -9.6997
            14  N4x N     3.0329  -10.1158
            15  C8x C     3.7494   -9.7069
            16  C8y C     3.7536   -8.8819
            17  C8y C     3.0411   -8.4658
            18  O5x O     3.0453   -7.6408
            19  C1b C     4.4701   -8.4730
            20  C8y C     5.1825   -8.8890
            21  C8x C     5.1747   -9.7123
            22  C8x C     5.8871  -10.1284
            23  C8x C     5.8954   -8.4784
            24  C8y C     6.6078   -8.8945
            25  C8y C     6.6059   -9.7229
            26  O2x O     7.3933   -9.9806
            27  C1x C     7.8815   -9.3115
            28  O2x O     7.3961   -8.6402
BOND        31
            1     3   6 2
            2     4   7 1
            3    12  13 2
            4    13  14 1
            5    14  15 1
            6    15  16 2
            7    16  17 1
            8    17  12 1
            9     7   8 1
            10   17  18 2
            11    8   9 1
            12   16  19 1
            13    9  10 1
            14   19  20 1
            15   10  13 1
            16    5   6 1
            17   20  21 2
            18   21  22 1
            19   22  25 2
            20   24  23 2
            21   23  20 1
            22    2  11 1
            23    1   2 2
            24    1   3 1
            25    1   4 1
            26    2   5 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  24 1


entry: C11804
name: --- - Lamtidine
formula: C18H28N6O
kcf:
ATOM        25
            1   N1b N     3.9041   -6.7333
            2   C8x C    -1.1159   -5.4948
            3   C8y C    -1.1171   -6.3263
            4   C8x C    -0.3981   -6.7434
            5   C8y C     0.3226   -6.3258
            6   C8x C     0.3197   -5.4912
            7   C8x C    -0.3999   -5.0821
            8   O2a O     1.0416   -6.7417
            9   C1b C     1.7541   -6.3250
            10  C1b C     2.4708   -6.7375
            11  C1b C     3.1875   -6.3208
            12  C1b C    -1.8360   -6.7424
            13  N1y N    -2.5543   -6.3252
            14  C1x C    -2.5473   -5.4953
            15  C1x C    -3.2615   -5.0824
            16  C1x C    -3.9829   -5.4908
            17  C1x C    -3.9855   -6.3209
            18  C1x C    -3.2668   -6.7426
            19  C8y C     4.6214   -6.3143
            20  N5x N     5.3824   -6.6511
            21  C8y C     5.9367   -6.0321
            22  N5x N     5.5176   -5.3148
            23  N4y N     4.7070   -5.4889
            24  C1a C     4.0887   -4.9381
            25  N1a N     6.7616   -6.1156
BOND        27
            1     3   4 1
            2     3  12 1
            3     4   5 2
            4    12  13 1
            5    13  14 1
            6     5   6 1
            7     6   7 2
            8     7   2 1
            9    13  18 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14    1  19 1
            15    8   9 1
            16    9  10 1
            17    2   3 2
            18   10  11 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  19 1
            24   11   1 1
            25   23  24 1
            26    8   5 1
            27   21  25 1


entry: C11805
name: --- - Loxtidine - Lavoltidine
formula: C19H29N5O2
kcf:
ATOM        26
            1   N1b N    29.5597  -20.5937
            2   C8x C    21.0851  -18.5029
            3   C8y C    21.0831  -19.9066
            4   C8x C    22.2967  -20.6107
            5   C8y C    23.5063  -19.9057
            6   C8x C    23.5014  -18.4968
            7   C8x C    22.2937  -17.8062
            8   O2a O    24.7203  -20.6078
            9   C1b C    25.9302  -19.9044
            10  C1b C    27.1399  -20.6008
            11  C1b C    28.3498  -19.8973
            12  C1b C    19.8693  -20.6090
            13  N1y N    18.6567  -19.9047
            14  C1x C    18.6685  -18.5037
            15  C1x C    17.4630  -17.8067
            16  C1x C    16.2450  -18.4961
            17  C1x C    16.2406  -19.8975
            18  C1x C    17.4541  -20.6094
            19  C8y C    30.7707  -19.8863
            20  N5x N    32.0552  -20.4549
            21  C8y C    32.9838  -19.4099
            22  N5x N    32.2834  -18.1990
            23  N4y N    30.9152  -18.4929
            24  C1a C    29.8712  -17.5631
            25  C1b C    34.3764  -19.5509
            26  O1a O    35.1984  -18.4144
BOND        28
            1     3  12 1
            2     4   5 2
            3    12  13 1
            4    13  14 1
            5     5   6 1
            6     6   7 2
            7     7   2 1
            8    13  18 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13    1  19 1
            14    8   9 1
            15    9  10 1
            16    2   3 2
            17   10  11 1
            18   19  20 2
            19   20  21 1
            20   21  22 2
            21   22  23 1
            22   23  19 1
            23   11   1 1
            24   23  24 1
            25    8   5 1
            26   21  25 1
            27    3   4 1
            28   25  26 1


entry: C11806
name: --- - Pantoprazole
formula: C16H15F2N3O4S
kcf:
ATOM        26
            1   C8y C    27.6414  -20.5450
            2   C8y C    28.3493  -19.3338
            3   N5x N    26.2723  -20.2525
            4   C8x C    28.3376  -21.7620
            5   N4x N    27.4015  -18.2923
            6   C8x C    29.7478  -19.3456
            7   C8y C    26.1260  -18.8540
            8   C8y C    29.7361  -21.7679
            9   C8x C    30.4383  -20.5567
            10  S4a S    24.9148  -18.1578
            11  O2a O    30.4323  -22.9791
            12  C1b C    23.7037  -18.8599
            13  O3c O    24.9148  -16.7593
            14  C1c C    31.8308  -22.9849
            15  C8y C    22.4925  -18.1578
            16  C8y C    21.2813  -18.8599
            17  N5x N    22.4925  -16.7593
            18  C8y C    20.0644  -18.1578
            19  O2a O    21.2813  -20.2583
            20  C8x C    21.2813  -16.0572
            21  C8x C    20.0644  -16.7593
            22  O2a O    18.8532  -18.8599
            23  C1a C    17.6420  -18.1578
            24  X   F    32.5258  -24.2001
            25  X   F    32.5357  -21.7755
            26  C1a C    20.0689  -20.9582
BOND        28
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     4   8 2
            6     6   9 2
            7     7  10 1
            8     8  11 1
            9    10  12 1
            10   10  13 2
            11   11  14 1
            12   12  15 1
            13   15  16 2
            14   15  17 1
            15   16  18 1
            16   16  19 1
            17   17  20 2
            18   18  21 2
            19   18  22 1
            20   22  23 1
            21    5   7 1
            22    8   9 1
            23   20  21 1
            24   14  24 1
            25    1   2 2
            26   14  25 1
            27    1   3 1
            28   19  26 1


entry: C11807
name: --- - Vinorine
formula: C21H22N2O2
kcf:
ATOM        25
            1   C1z C    11.4849  -15.7615
            2   C2y C    11.8823  -16.3263
            3   C8y C    10.8195  -15.9723
            4   C1y C    11.4780  -14.0995
            5   C1x C    11.7721  -15.1292
            6   C1y C    12.5139  -16.1831
            7   N2x N    11.4746  -16.8884
            8   C8y C    10.8161  -16.6672
            9   C8x C    10.2176  -15.6210
            10  C1y C    13.4603  -14.0995
            11  O7a O    11.0486  -13.5494
            12  C1y C    12.4643  -15.0624
            13  N1y N    12.8617  -15.6314
            14  C1x C    13.0664  -16.4902
            15  C8x C    10.2176  -17.0185
            16  C8x C     9.6086  -15.9723
            17  C1y C    13.4569  -15.9385
            18  C1x C    13.8220  -15.4805
            19  C8x C     9.6086  -16.6672
            20  C2y C    14.3737  -15.8318
            21  C2b C    15.0522  -15.9853
            22  C1a C    15.2595  -16.6542
            23  C7a C    10.4448  -13.1995
            24  O7a O    10.4494  -12.4996
            25  C1a C     9.8364  -13.5455
BOND        30
            1     1   4 1
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 2
            5     3   8 2
            6     3   9 1
            7     4  10 1
            8     4  11 1 #Down
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    8  15 1
            13    9  16 2
            14   17  10 1 #Up
            15   13  18 1
            16   15  19 2
            17   17  20 1
            18   20  21 2
            19   21  22 1
            20    7   8 1
            21   12  10 1 #Up
            22   12  13 1
            23   14  17 1
            24   16  19 1
            25   18  20 1
            26   11  23 1
            27    1   2 1
            28   23  24 2
            29    1   3 1
            30   23  25 1


entry: C11808
name: --- - 1,2-Dihydrovomilenine - 2-beta-(R)-1,2-Dihydrovomilenine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C1z C    15.3516  -15.1740
            2   C1y C    15.7531  -15.7471
            3   C8y C    14.6779  -15.3848
            4   C1y C    15.3447  -13.4911
            5   C1x C    15.6430  -14.5333
            6   C1y C    16.3973  -15.5997
            7   N1x N    15.3413  -16.3134
            8   C8y C    14.6745  -16.0922
            9   C8x C    14.0676  -15.0293
            10  C1y C    17.3520  -13.4911
            11  O7a O    14.9069  -12.9327
            12  C1y C    16.3435  -14.4665
            13  N1y N    16.7492  -15.0397
            14  C1x C    16.9539  -15.9111
            15  C8x C    14.0676  -16.4477
            16  C8x C    13.4503  -15.3848
            17  C1y C    17.3527  -15.3510
            18  C1y C    17.7178  -14.8888
            19  C8x C    13.4503  -16.0922
            20  C2y C    18.2779  -15.2443
            21  O1a O    18.3625  -14.6027
            22  C2b C    18.9647  -15.4020
            23  C1a C    19.1762  -16.0750
            24  C7a C    14.2990  -12.5787
            25  O7a O    14.3036  -11.8704
            26  C1a C    13.6822  -12.9289
BOND        31
            1     1   4 1
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 1
            5     3   8 2
            6     3   9 1
            7     4  10 1
            8     4  11 1 #Down
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    8  15 1
            13    9  16 2
            14   17  10 1 #Up
            15   13  18 1
            16   15  19 2
            17   17  20 1
            18   18  21 1 #Down
            19   20  22 2
            20   22  23 1
            21    7   8 1
            22   12  10 1 #Up
            23   12  13 1
            24   14  17 1
            25   16  19 1
            26   18  20 1
            27   11  24 1
            28    1   2 1
            29   24  25 2
            30    1   3 1
            31   24  26 1


entry: C11809
name: --- - 17-O-Acetylnorajmaline
formula: C21H26N2O3
kcf:
ATOM        26
            1   C1z C    15.3516  -14.7573
            2   C1y C    15.7531  -15.3305
            3   C8y C    14.6779  -14.9681
            4   C1y C    15.3447  -13.0745
            5   C1x C    15.6430  -14.1167
            6   C1y C    16.3973  -15.1831
            7   N1x N    15.3413  -15.8967
            8   C8y C    14.6745  -15.6755
            9   C8x C    14.0676  -14.6126
            10  C1y C    17.3520  -13.0745
            11  O7a O    14.9069  -12.5160
            12  C1y C    16.3435  -14.0499
            13  N1y N    16.7492  -14.6230
            14  C1x C    16.9539  -15.4944
            15  C8x C    14.0676  -16.0310
            16  C8x C    13.4503  -14.9681
            17  C1y C    17.3527  -14.9344
            18  C1y C    17.7178  -14.4721
            19  C8x C    13.4503  -15.6755
            20  C1y C    18.2779  -14.8276
            21  O1a O    18.3625  -14.1861
            22  C1b C    18.9647  -14.9853
            23  C1a C    19.1762  -15.6583
            24  C7a C    14.2990  -12.1620
            25  O7a O    14.3036  -11.4537
            26  C1a C    13.6822  -12.5122
BOND        31
            1     1   4 1
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 1
            5     3   8 2
            6     3   9 1
            7     4  10 1
            8     4  11 1 #Down
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    8  15 1
            13    9  16 2
            14   17  10 1 #Up
            15   13  18 1
            16   15  19 2
            17   17  20 1
            18   18  21 1 #Down
            19   20  22 1 #Up
            20   22  23 1
            21    7   8 1
            22   12  10 1 #Up
            23   12  13 1
            24   14  17 1
            25   16  19 1
            26   18  20 1
            27   11  24 1
            28    1   2 1
            29   24  25 2
            30    1   3 1
            31   24  26 1


entry: C11810
name: --- - Norajmaline
formula: C19H24N2O2
kcf:
ATOM        23
            1   C1z C    15.3641  -15.4698
            2   C1y C    15.7615  -16.0346
            3   C8y C    14.6987  -15.6764
            4   C1y C    15.3572  -13.8078
            5   C1x C    15.6513  -14.8375
            6   C1y C    16.3931  -15.8872
            7   N1x N    15.3538  -16.5926
            8   C8y C    14.6953  -16.3755
            9   C8x C    14.0967  -15.3293
            10  C1y C    17.3395  -13.8078
            11  O1a O    14.9253  -13.2560
            12  C1y C    16.3435  -14.7707
            13  N1y N    16.7409  -15.3355
            14  C1x C    16.9456  -16.1986
            15  C8x C    14.0967  -16.7268
            16  C8x C    13.4878  -15.6764
            17  C1y C    17.3361  -15.6469
            18  C1y C    17.7012  -15.1888
            19  C8x C    13.4878  -16.3755
            20  C1y C    18.2529  -15.5359
            21  O1a O    18.3375  -14.9069
            22  C1b C    18.9314  -15.6936
            23  C1a C    19.1387  -16.3583
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    8  15 1
            15    9  16 2
            16   17  10 1 #Up
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1 #Down
            21   20  22 1 #Up
            22   22  23 1
            23    7   8 1
            24   12  10 1 #Up
            25   12  13 1
            26   14  17 1
            27   16  19 1
            28   18  20 1


entry: C11811
formula: C5H12O8P2
name:
--- 
- 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate
- (E)-4-Hydroxy-3-methylbut-2-en-1-yl diphosphate

kcf:
ATOM        15
            1   O2c O     8.0204   -8.3708
            2   P1b P     8.8417   -8.3667
            3   O1c O     8.8375   -9.1917
            4   O1c O     9.6667   -8.3667
            5   O3b O     8.8375   -7.5417
            6   C1b C     3.5125   -8.3708
            7   C2c C     4.2270   -7.9583
            8   C1a C     4.2270   -7.1333
            9   C2b C     4.9414   -8.3708
            10  C1b C     5.6559   -7.9583
            11  O2b O     6.3704   -8.3708
            12  O1a O     3.5125   -9.1958
            13  P1b P     7.1917   -8.3667
            14  O1c O     7.1875   -9.1917
            15  O3b O     7.1875   -7.5417
BOND        14
            1     7   9 2
            2     2   5 2
            3     9  10 1
            4     2   3 1
            5    10  11 1
            6     1   2 1
            7     6  12 1
            8     6   7 1
            9    11  13 1
            10    2   4 1
            11   13  14 1
            12   13   1 1
            13    7   8 1
            14   13  15 2


entry: C11812
name: --- - Lochnerinine
formula: C22H26N2O4
kcf:
ATOM        28
            1   C1z C    16.3541  -14.1915
            2   C1y C    17.0584  -13.7845
            3   C2y C    16.3575  -15.0001
            4   C8y C    14.9603  -14.1915
            5   C1x C    15.8387  -13.5258
            6   C1z C    17.7664  -14.1880
            7   N1y N    17.0515  -12.9655
            8   C2y C    17.0653  -15.4086
            9   N1x N    15.6572  -15.4086
            10  C8y C    14.9603  -15.0001
            11  C8x C    14.2642  -13.7948
            12  C1x C    16.2499  -12.9166
            13  C1x C    17.7733  -15.0036
            14  C1y C    18.4736  -13.7776
            15  C1b C    18.4529  -14.5862
            16  C1x C    17.7629  -12.5501
            17  C8x C    14.2642  -15.4121
            18  C8x C    13.5743  -14.1915
            19  C1y C    18.4770  -12.9586
            20  C1a C    19.1387  -14.1846
            21  C8y C    13.5743  -15.0001
            22  C7a C    17.0625  -16.2291
            23  O7a O    17.7792  -16.6333
            24  O7a O    16.3459  -16.6333
            25  C1a C    17.7750  -17.4583
            26  O2x O    19.1917  -13.3709
            27  O2a O    12.8568  -15.4073
            28  C1a C    12.1454  -14.9895
BOND        33
            1     2   6 1
            2     2   7 1
            3     3   8 2
            4     3   9 1
            5     4  10 2
            6     4  11 1
            7     5  12 1
            8     6  13 1
            9     6  14 1
            10    6  15 1 #Down
            11    7  16 1
            12   10  17 1
            13   11  18 2
            14   14  19 1
            15   15  20 1
            16   17  21 2
            17    7  12 1
            18    8  13 1
            19    9  10 1
            20   16  19 1
            21   18  21 1
            22    8  22 1
            23    1   2 1
            24   22  23 1
            25    1   3 1
            26   22  24 2
            27    1   4 1
            28   23  25 1
            29   19  26 1
            30   14  26 1
            31   21  27 1
            32    1   5 1 #Up
            33   27  28 1


entry: C11813
name: --- - Demethylalangiside
formula: C24H29NO10
kcf:
ATOM        35
            1   C1y C    15.6283  -12.6865
            2   C8y C    14.9076  -12.2762
            3   N1y N    16.3456  -12.2831
            4   C1x C    15.6180  -13.5141
            5   C8y C    14.9111  -11.4486
            6   C8x C    14.1973  -12.6900
            7   C5x C    17.0525  -12.7003
            8   C1x C    16.3490  -11.4555
            9   C1y C    16.3352  -13.9314
            10  C1x C    15.6318  -11.0348
            11  C8x C    14.1973  -11.0314
            12  C8y C    13.4766  -12.2762
            13  C2y C    17.0456  -13.5279
            14  O5x O    17.7663  -12.2796
            15  C1y C    16.3249  -14.7555
            16  C8y C    13.4766  -11.4486
            17  O1a O    12.7594  -12.6900
            18  C2x C    17.7559  -13.9451
            19  C1y C    17.0283  -15.1693
            20  C2b C    15.6008  -15.1589
            21  O1a O    12.7594  -11.0314
            22  O2x O    17.7456  -14.7693
            23  O2a O    17.0214  -15.9969
            24  C2a C    15.5973  -15.9900
            25  C1y C    17.7387  -16.4141
            26  O2x O    17.7387  -17.2417
            27  C1y C    18.4559  -16.0003
            28  C1y C    18.4559  -17.6555
            29  C1y C    19.1732  -16.4176
            30  O1a O    18.4525  -15.1693
            31  C1y C    19.1732  -17.2452
            32  C1b C    18.4456  -18.4796
            33  O1a O    19.8904  -15.9934
            34  O1a O    19.8835  -17.6555
            35  O1a O    19.1628  -18.8969
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   20  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    8  10 1
            36    9  13 1
            37   12  16 1
            38   19  22 1
            39   29  31 1


entry: C11814
name: --- - Demethylisoalangiside
formula: C24H29NO10
kcf:
ATOM        35
            1   C1y C    15.6283  -12.2698
            2   C8y C    14.9076  -11.8595
            3   N1y N    16.3456  -11.8664
            4   C1x C    15.6180  -13.0974
            5   C8y C    14.9111  -11.0319
            6   C8x C    14.1973  -12.2733
            7   C5x C    17.0525  -12.2836
            8   C1x C    16.3490  -11.0388
            9   C1y C    16.3352  -13.5147
            10  C1x C    15.6318  -10.6181
            11  C8x C    14.1973  -10.6147
            12  C8y C    13.4766  -11.8595
            13  C2y C    17.0456  -13.1112
            14  O5x O    17.7663  -11.8629
            15  C1y C    16.3249  -14.3388
            16  C8y C    13.4766  -11.0319
            17  O1a O    12.7594  -12.2733
            18  C2x C    17.7559  -13.5284
            19  C1y C    17.0283  -14.7526
            20  C2b C    15.6008  -14.7422
            21  O1a O    12.7594  -10.6147
            22  O2x O    17.7456  -14.3526
            23  O2a O    17.0214  -15.5802
            24  C2a C    15.5973  -15.5733
            25  C1y C    17.7387  -15.9974
            26  O2x O    17.7387  -16.8250
            27  C1y C    18.4559  -15.5836
            28  C1y C    18.4559  -17.2388
            29  C1y C    19.1732  -16.0009
            30  O1a O    18.4525  -14.7526
            31  C1y C    19.1732  -16.8285
            32  C1b C    18.4456  -18.0629
            33  O1a O    19.8904  -15.5767
            34  O1a O    19.8835  -17.2388
            35  O1a O    19.1628  -18.4802
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   20  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    8  10 1
            36    9  13 1
            37   12  16 1
            38   19  22 1
            39   29  31 1


entry: C11815
name: --- - Isoalangiside
formula: C25H31NO10
kcf:
ATOM        36
            1   C1y C    15.9741  -11.8531
            2   C8y C    15.2534  -11.4428
            3   N1y N    16.6914  -11.4497
            4   C1x C    15.9638  -12.6807
            5   C8y C    15.2569  -10.6152
            6   C8x C    14.5431  -11.8566
            7   C5x C    17.3983  -11.8669
            8   C1x C    16.6948  -10.6221
            9   C1y C    16.6810  -13.0980
            10  C1x C    15.9776  -10.2014
            11  C8x C    14.5431  -10.1980
            12  C8y C    13.8224  -11.4428
            13  C2y C    17.3914  -12.6945
            14  O5x O    18.1121  -11.4462
            15  C1y C    16.6707  -13.9221
            16  C8y C    13.8224  -10.6152
            17  O1a O    13.1052  -11.8566
            18  C2x C    18.1017  -13.1117
            19  C1y C    17.3741  -14.3359
            20  C2b C    15.9466  -14.3255
            21  O2a O    13.1052  -10.1980
            22  O2x O    18.0914  -13.9359
            23  O2a O    17.3672  -15.1635
            24  C2a C    15.9431  -15.1566
            25  C1y C    18.0845  -15.5807
            26  O2x O    18.0845  -16.4083
            27  C1y C    18.8017  -15.1669
            28  C1y C    18.8017  -16.8221
            29  C1y C    19.5190  -15.5842
            30  O1a O    18.7983  -14.3359
            31  C1y C    19.5190  -16.4118
            32  C1b C    18.7914  -17.6462
            33  O1a O    20.2362  -15.1600
            34  O1a O    20.2293  -16.8221
            35  O1a O    19.5086  -18.0635
            36  C1a C    12.3894  -10.6082
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   20  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 1 #Up
            32   29  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    8  10 1
            36    9  13 1
            37   12  16 1
            38   19  22 1
            39   29  31 1
            40   21  36 1


entry: C11816
name: --- - Protoemetine
formula: C19H27NO3
kcf:
ATOM        23
            1   C1y C    16.6825  -13.3823
            2   C8y C    15.9618  -12.9720
            3   N1y N    17.3998  -12.9789
            4   C1x C    16.6722  -14.2099
            5   C8y C    15.9653  -12.1444
            6   C8x C    15.2515  -13.3858
            7   C1x C    18.1067  -13.3961
            8   C1x C    17.4032  -12.1513
            9   C1y C    17.3894  -14.6272
            10  C1x C    16.6860  -11.7306
            11  C8x C    15.2515  -11.7272
            12  C8y C    14.5308  -12.9720
            13  C1y C    18.0998  -14.2237
            14  C1b C    17.3791  -15.4513
            15  C8y C    14.5308  -12.1444
            16  O2a O    13.8136  -13.3858
            17  C1b C    18.8101  -14.6409
            18  C4a C    18.0825  -15.8651
            19  O2a O    13.8136  -11.7272
            20  O4a O    18.7998  -15.4651
            21  C1a C    13.0978  -12.1374
            22  C1a C    13.0992  -12.9731
            23  C1a C    19.5276  -14.2337
BOND        25
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     5  11 1
            8     6  12 2
            9     7  13 1
            10    9  14 1
            11   11  15 2
            12   12  16 1
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16    8  10 1
            17    9  13 1
            18   12  15 1
            19   18  20 2
            20   19  21 1
            21    1   2 1
            22   16  22 1
            23    1   3 1
            24    1   4 1
            25   17  23 1


entry: C11817
name: --- - Deoxytubulosine
formula: C29H37N3O2
kcf:
ATOM        34
            1   C8y C    17.9406  -15.5297
            2   C8y C    17.9579  -16.3642
            3   C1y C    17.2130  -15.1366
            4   N4x N    18.7268  -15.2573
            5   C8y C    18.7544  -16.5987
            6   C1x C    17.2510  -16.7918
            7   C1b C    16.4958  -14.7194
            8   N1x N    16.5027  -15.5642
            9   C8y C    19.2337  -15.9228
            10  C8x C    19.1096  -17.3539
            11  C1x C    16.5234  -16.3918
            12  C1y C    16.4958  -13.8953
            13  C8x C    20.0648  -15.9953
            14  C8x C    19.9372  -17.4263
            15  C1x C    15.7855  -13.4780
            16  C1y C    17.2165  -13.4918
            17  C8x C    20.4130  -16.7470
            18  C1y C    15.7924  -12.6539
            19  C1x C    17.2234  -12.6677
            20  C1b C    17.9303  -13.9022
            21  C8y C    15.0786  -12.2401
            22  N1y N    16.5130  -12.2470
            23  C1a C    18.6441  -13.4849
            24  C8y C    15.0820  -11.4091
            25  C8x C    14.3648  -12.6573
            26  C1x C    16.5165  -11.4159
            27  C8x C    14.3648  -10.9987
            28  C1x C    15.8027  -11.0022
            29  C8y C    13.6441  -12.2401
            30  C8y C    13.6441  -11.4091
            31  O2a O    12.9303  -12.6573
            32  O2a O    12.9303  -10.9987
            33  C1a C    12.2166  -11.4125
            34  C1a C    12.2136  -12.2486
BOND        39
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    9  13 1
            12   10  14 2
            13   12  15 1
            14   12  16 1
            15   13  17 2
            16   15  18 1
            17   16  19 1
            18   16  20 1 #Down
            19   18  21 1
            20   18  22 1
            21   20  23 1
            22   21  24 2
            23   21  25 1
            24   22  26 1
            25   24  27 1
            26   24  28 1
            27   25  29 2
            28   27  30 2
            29   29  31 1
            30   30  32 1
            31    5   9 2
            32    8  11 1
            33   14  17 1
            34   19  22 1
            35   26  28 1
            36   29  30 1
            37   32  33 1
            38    1   2 2
            39   31  34 1


entry: C11818
name: --- - (R)-Canadine
formula: C20H21NO4
kcf:
ATOM        25
            1   C1y C     4.3406  -11.6803
            2   C8y C     3.6165  -11.2803
            3   N1y N     5.0544  -11.2630
            4   C1x C     4.3441  -12.5010
            5   C8y C     3.6096  -10.4492
            6   C8x C     2.9061  -11.7079
            7   C1x C     5.7717  -11.6665
            8   C1x C     5.0441  -10.4355
            9   C8y C     5.0682  -12.9113
            10  C8x C     2.8820  -10.0423
            11  C1x C     4.3234  -10.0251
            12  C8y C     2.1786  -11.3044
            13  C8y C     5.7786  -12.4906
            14  C8x C     5.0717  -13.7355
            15  C8y C     2.1648  -10.4734
            16  O2x O     1.3924  -11.5734
            17  C8y C     6.4958  -12.9010
            18  C8x C     5.7924  -14.1389
            19  O2x O     1.3717  -10.2251
            20  C1x C     0.8924  -10.9079
            21  C8y C     6.5027  -13.7251
            22  O2a O     7.2096  -12.4768
            23  O2a O     7.2199  -14.1355
            24  C1a C     7.9268  -12.8837
            25  C1a C     7.9406  -13.7182
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  21 1
            29   19  20 1


entry: C11819
name: --- - Cromakalim
formula: C16H18N2O3
kcf:
ATOM        21
            1   O2x O    27.4679  -22.2479
            2   C1z C    28.6760  -21.5480
            3   C1y C    28.6760  -20.1482
            4   C1y C    27.4679  -19.4482
            5   N1y N    27.4696  -18.0484
            6   C5x C    28.6068  -17.2202
            7   C1x C    28.1760  -15.8882
            8   C1x C    26.7761  -15.8865
            9   C1x C    26.3418  -17.2173
            10  O5x O    29.9381  -17.6529
            11  C8y C    26.2527  -21.5480
            12  C8y C    26.2527  -20.1482
            13  C8x C    25.0403  -19.4482
            14  C8y C    23.8280  -20.1482
            15  C8x C    23.8280  -21.5480
            16  C8x C    25.0403  -22.2479
            17  C3b C    22.6158  -19.4482
            18  N3a N    21.4140  -18.7271
            19  C1a C    29.8887  -22.2471
            20  C1a C    29.8795  -20.8410
            21  O1a O    29.8887  -19.4491
BOND        23
            1     4  12 1
            2     6  10 2
            3     4   5 1
            4    11   1 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  11 2
            14    5   6 1
            15   14  17 1
            16    6   7 1
            17   17  18 3
            18    7   8 1
            19    2  19 1
            20    8   9 1
            21    2  20 1
            22    9   5 1
            23    3  21 1


entry: C11820
name: --- - alpha-Methyl-m-tyrosine
formula: C10H13NO3
kcf:
ATOM        14
            1   C1d C    17.3861  -14.1898
            2   C6a C    18.1005  -13.7794
            3   C1b C    16.6716  -13.7794
            4   C1a C    17.1199  -14.9716
            5   N1a N    17.7445  -14.9378
            6   O6a O    18.8151  -14.1898
            7   O6a O    18.1005  -12.9546
            8   C8y C    15.9578  -14.1898
            9   C8x C    15.9612  -15.0078
            10  C8x C    15.2467  -13.7760
            11  C8x C    15.2467  -15.4258
            12  C8y C    14.5322  -14.1829
            13  C8x C    14.5322  -15.0078
            14  O1a O    13.8142  -13.7692
BOND        14
            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     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   12  13 1
            14   12  14 1


entry: C11821
name: --- - 5-Hydroxyisourate
formula: C5H4N4O4
kcf:
ATOM        13
            1   N1x N     2.6667   -3.5042
            2   C5x C     2.6667   -4.3292
            3   N2x N     3.3829   -4.7417
            4   C5x C     3.3829   -3.0917
            5   C1z C     4.0949   -3.5042
            6   C2y C     4.0914   -4.3312
            7   N2x N     4.8769   -4.5901
            8   C2y C     5.3657   -3.9230
            9   N1x N     4.8824   -3.2519
            10  O5x O     3.3839   -2.2667
            11  O5x O     1.9524   -4.7420
            12  O1a O     6.1907   -3.9264
            13  O1a O     4.0875   -2.6792
BOND        14
            1     3   6 2
            2     5   4 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9   5 1
            8     4   1 1
            9     4  10 2
            10    2  11 2
            11    1   2 1
            12    8  12 1
            13    2   3 1
            14    5  13 1


entry: C11822
name: --- - 2-Aminomalonate semialdehyde - 2-Ammoniomalonate semialdehyde
formula: C3H5NO3
kcf:
ATOM        7
            1   C1c C     0.2583   -1.6708
            2   C4a C     0.9728   -1.2583
            3   C6a C    -0.4561   -1.2583
            4   N1a N     0.2583   -2.4958
            5   O4a O     1.6873   -1.6708
            6   O6a O    -1.1706   -1.6708
            7   O6a O    -0.4561   -0.4333
BOND        6
            1     1   4 1 #Down
            2     2   5 2
            3     1   3 1
            4     3   6 1
            5     1   2 1
            6     3   7 2


entry: C11823
name: --- - 2,3-Ene acid
formula: C3H3O2R
kcf:
ATOM        6
            1   C2b C    16.3083  -14.5259
            2   C6a C    16.3083  -13.6950
            3   C2b C    15.5933  -14.9317
            4   O6a O    17.0267  -13.2851
            5   O6a O    15.5899  -13.2851
            6   R   R    15.5872  -15.7566
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C11825
name: --- - 3beta-Hydroxy-5beta-pregnane-20-one
formula: C21H34O2
kcf:
ATOM        23
            1   C1y C     4.3852  -12.2960
            2   C1y C     5.0783  -12.6995
            3   C1z C     3.6887  -12.7029
            4   C1x C     4.3783  -11.4891
            5   C1y C     5.7818  -12.2891
            6   C1x C     5.0680  -13.5270
            7   C1y C     3.6887  -13.5029
            8   C1x C     2.9990  -12.3064
            9   C1a C     3.6818  -11.8719
            10  C1x C     5.0749  -11.0788
            11  C1z C     5.7852  -11.4788
            12  C1x C     7.1783  -12.2960
            13  C1x C     4.3887  -13.8995
            14  C1x C     2.9990  -13.9029
            15  C1x C     2.3094  -12.7029
            16  C1y C     6.4887  -11.0753
            17  C1a C     5.7783  -10.6512
            18  C1x C     7.1818  -11.4857
            19  C1y C     2.3094  -13.5029
            20  C5a C     6.4921  -10.2891
            21  O1a O     1.6301  -13.8926
            22  C1a C     5.7749   -9.8684
            23  O5a O     7.2059   -9.8719
BOND        26
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Up
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   11  16 1
            15   11  17 1 #Up
            16   12  18 1
            17   14  19 1
            18   16  20 1 #Up
            19   19  21 1 #Up
            20   20  22 1
            21   20  23 2
            22    7  13 1
            23   10  11 1
            24   15  19 1
            25   16  18 1
            26    1   2 1


entry: C11826
formula: C55H91O7P2(C39H64N8O19)n
name:
--- 
- "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol"
- "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n+1- diphosphoundecaprenol"

kcf:
ATOM        131
            1   C2b C    43.7158   -5.1041
            2   C2c C    44.4511   -4.7041
            3   C1b C    45.1863   -5.1041
            4   C1b C    45.9258   -4.7041
            5   C1a C    44.4511   -3.8875
            6   C2b C    46.6570   -5.1041
            7   C2b C    40.7787   -5.1041
            8   C2c C    41.5182   -4.7041
            9   C1b C    42.2535   -5.1041
            10  C1b C    42.9804   -4.7041
            11  C1a C    41.5182   -3.8875
            12  C2b C    37.8458   -5.1041
            13  C2c C    38.5853   -4.7041
            14  C1b C    39.3165   -5.1041
            15  C1b C    40.0475   -4.7041
            16  C1a C    38.5853   -3.8875
            17  C2b C    34.9182   -5.1041
            18  C2c C    35.6534   -4.7041
            19  C1b C    36.3804   -5.1041
            20  C1b C    37.1157   -4.7041
            21  C1a C    35.6534   -3.8875
            22  C2b C    31.9853   -5.1041
            23  C2c C    32.7164   -4.7041
            24  C1b C    33.4475   -5.1041
            25  C1b C    34.1787   -4.7041
            26  C1a C    32.7164   -3.8875
            27  C2b C    29.0524   -5.1041
            28  C2c C    29.7794   -4.7041
            29  C1b C    30.5146   -5.1041
            30  C1b C    31.2458   -4.7041
            31  C1a C    29.7794   -3.8875
            32  C2b C    26.1070   -5.1041
            33  C2c C    26.8465   -4.7041
            34  C1b C    27.5776   -5.1041
            35  C1b C    28.3087   -4.7041
            36  C1a C    26.8465   -3.8875
            37  C2b C    23.1741   -5.1041
            38  C2c C    23.9094   -4.7041
            39  C1b C    24.6447   -5.1041
            40  C1b C    25.3758   -4.7041
            41  C1a C    23.9094   -3.8875
            42  C2b C    20.2371   -5.1041
            43  C2c C    20.9765   -4.7041
            44  C1b C    21.7118   -5.1041
            45  C1b C    22.4388   -4.7041
            46  C1a C    20.9765   -3.8875
            47  C2b C    17.3084   -5.1041
            48  C1b C    16.5730   -4.7041
            49  O2b O    15.8294   -5.2250
            50  C2c C    18.0436   -4.7041
            51  C1b C    18.7748   -5.1041
            52  C1b C    19.5059   -4.7041
            53  C1a C    18.0436   -3.8875
            54  C2c C    47.3882   -4.7041
            55  C1a C    48.1192   -5.1041
            56  C1a C    47.3882   -3.8875
            57  C1y C    12.2900  -10.0251
            58  C1y C    11.5837   -9.6220
            59  C1y C    13.0030   -9.6323
            60  O2a O    12.2900  -12.0292
            61  C1y C    11.5837   -8.8455
            62  O2a O    10.2870   -9.7436
            63  C1y C    13.0030   -8.8455
            64  N1b N    13.7051  -10.0251
            65  C1c C    11.5837  -12.3985
            66  O2x O    12.2969   -8.4463
            67  C1b C    10.8631   -8.4463
            68  C1y C     9.1838  -10.4020
            69  O2b O    15.8051   -8.5630
            70  C5a C    13.6857  -10.8162
            71  C5a C    11.5837  -13.1861
            72  C1a C    10.8631  -12.0292
            73  O1a O    10.8631   -7.6622
            74  C1y C     9.1838  -11.1897
            75  O2x O     8.4666  -10.0065
            76  P1b P    15.8301   -7.5789
            77  C1a C    12.9733  -11.1703
            78  O5a O    14.3967  -11.2042
            79  N1b N    10.8631  -13.5781
            80  O5a O    12.2748  -13.5969
            81  C1y C     8.4562  -11.5817
            82  N1b N     9.8713  -11.5817
            83  C1y C     7.7604  -10.3833
            84  O2c O    15.8301   -6.7913
            85  O1c O    15.0056   -7.5781
            86  O3b O    16.6544   -7.5789
            87  C1c C    10.1611  -13.9744
            88  C1y C     7.7604  -11.1703
            89  O1a O     8.4562  -12.3583
            90  C5a C    10.5656  -11.1703
            91  C1b C     7.0473  -10.0065
            92  P1b P    15.8301   -6.0036
            93  C5a C     9.4618  -13.5526
            94  C1a C    10.1534  -14.7621
            95  O1a O     4.3390  -11.8797
            96  C1a C    11.2864  -11.5631
            97  O5a O    10.5656  -10.3833
            98  O1a O     7.0473   -9.2188
            99  O1c O    15.0126   -6.0147
            100 O3b O    16.6544   -6.0036
            101 N1b N     8.7495  -13.9446
            102 O5a O     9.4770  -12.7726
            103 C1c C     8.0247  -13.5332
            104 C1b C     7.3032  -13.9371
            105 C6a C     7.8095  -12.7802
            106 C1b C     6.5901  -13.5332
            107 O6a O     6.9920  -12.8755
            108 O6a O     7.7977  -11.9849
            109 C5a C     5.8770  -13.9371
            110 N1b N     5.1640  -13.5332
            111 O5a O     5.8770  -14.7323
            112 C1c C     4.4433  -13.9336
            113 C5a C     3.7295  -13.5305
            114 C1b C     4.4357  -14.7247
            115 N1b N     3.0206  -13.9267
            116 O5a O     3.7330  -12.7352
            117 C1b C     3.7226  -15.1126
            118 C1c C     2.2874  -14.3029
            119 C1b C     3.7108  -15.9002
            120 C5a C     1.5861  -13.8998
            121 C1a C     2.2839  -15.0982
            122 C1b C     2.9902  -16.2966
            123 N1b N     0.8596  -14.2876
            124 O5a O     1.5936  -13.1086
            125 N1a N     2.9825  -17.0842
            126 C1c C     0.1602  -14.6846
            127 C6a C    -0.5517  -14.2807
            128 C1a C     0.1470  -15.4716
            129 O6a O    -1.2851  -14.6653
            130 O6a O    -0.5510  -13.4855
            131 Z   *    -2.9167  -11.8792
BOND        132
            1    37  38 2
            2    19  20 1
            3    38  39 1
            4     8  11 1
            5    39  40 1
            6    18  21 1
            7    38  41 1
            8    40  32 1
            9    20  12 1
            10   10   1 1
            11   42  43 2
            12    4   6 1
            13   43  44 1
            14   22  23 2
            15   44  45 1
            16    1   2 2
            17   43  46 1
            18   45  37 1
            19   23  24 1
            20   12  13 2
            21   47  48 1
            22   24  25 1
            23   48  49 1
            24    3   4 1
            25   47  50 2
            26   23  26 1
            27   50  51 1
            28   25  17 1
            29   51  52 1
            30   13  14 1
            31   50  53 1
            32   52  42 1
            33    7   8 2
            34    6  54 2
            35   27  28 2
            36   54  55 1
            37   14  15 1
            38   54  56 1
            39   28  29 1
            40   29  30 1
            41   13  16 1
            42   28  31 1
            43   30  22 1
            44   15   7 1
            45    8   9 1
            46   32  33 2
            47    2   5 1
            48   33  34 1
            49   17  18 2
            50   34  35 1
            51    9  10 1
            52   33  36 1
            53   35  27 1
            54   18  19 1
            55    2   3 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   58  62 1 #Down
            61   59  63 1
            62   59  64 1 #Down
            63   60  65 1
            64   61  66 1
            65   61  67 1 #Up
            66   68  62 1 #Up
            67   63  69 1
            68   64  70 1
            69   65  71 1
            70   65  72 1
            71   67  73 1
            72   68  74 1
            73   68  75 1
            74   69  76 1
            75   70  77 1
            76   70  78 2
            77   71  79 1
            78   71  80 2
            79   74  81 1
            80   74  82 1 #Down
            81   75  83 1
            82   76  84 1
            83   76  85 1
            84   76  86 2
            85   87  79 1 #Up
            86   81  88 1
            87   81  89 1 #Up
            88   82  90 1
            89   83  91 1 #Up
            90   84  92 1
            91   87  93 1
            92   87  94 1
            93   88  95 1 #Down
            94   90  96 1
            95   90  97 2
            96   91  98 1
            97   92  49 1
            98   92  99 1
            99   92 100 2
            100  93 101 1
            101  93 102 2
            102 101 103 1
            103 103 104 1
            104 103 105 1
            105 104 106 1
            106 105 107 1
            107 105 108 2
            108 106 109 1
            109 109 110 1
            110 109 111 2
            111 112 110 1 #Up
            112 112 113 1
            113 112 114 1
            114 113 115 1
            115 113 116 2
            116 114 117 1
            117 118 115 1 #Down
            118 117 119 1
            119 118 120 1
            120 118 121 1
            121 119 122 1
            122 120 123 1
            123 120 124 2
            124 122 125 1
            125 126 123 1 #Down
            126 126 127 1
            127 126 128 1
            128 127 129 1
            129 127 130 2
            130  63  66 1
            131  83  88 1
            132  95 131 1


entry: C11827
formula: C55H91O7P2(C40H64N8O21)n
name:
--- 
- "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n- diphosphoundecaprenol"
- "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n+1- diphosphoundecaprenol"

kcf:
ATOM        134
            1   C1y C    13.1661   -8.2415
            2   C1y C    12.4542   -7.8346
            3   C1y C    13.8780   -7.8505
            4   O2a O    13.1661  -10.3260
            5   C1y C    12.4542   -7.0117
            6   O2a O    11.1732   -7.9490
            7   C1y C    13.8780   -7.0277
            8   N1b N    14.5740   -8.2415
            9   C1c C    12.4542  -10.7329
            10  O2x O    13.1661   -6.6208
            11  C1b C    11.7547   -6.6208
            12  C1y C    10.0620   -8.6449
            13  O2b O    17.2240   -6.4208
            14  C5a C    14.5581   -9.0643
            15  C5a C    12.4542  -11.5557
            16  C1a C    11.7547  -10.3260
            17  O1a O    11.7547   -5.7980
            18  C1y C    10.0620   -9.4678
            19  O2x O     9.3659   -8.2380
            20  P1b P    18.0469   -6.4208
            21  C1a C    13.8586   -9.4518
            22  O5a O    15.2699   -9.4837
            23  N1b N    11.7547  -11.9592
            24  O5a O    13.1626  -11.9592
            25  C1y C     9.3625   -9.8712
            26  N1b N    10.7579   -9.8712
            27  C1y C     8.6505   -8.6290
            28  O2c O    18.8572   -6.4208
            29  O1c O    18.0469   -5.5980
            30  O3b O    18.0469   -7.2311
            31  C1c C    11.0428  -12.3626
            32  C1y C     8.6505   -9.4518
            33  O1a O     9.3466  -10.6816
            34  C5a C    11.4497   -9.4359
            35  C1b C     7.9546   -8.2221
            36  P1b P    19.6801   -6.4242
            37  C5a C    10.3469  -11.9273
            38  C1a C    11.0428  -13.1730
            39  O1a O     5.7220   -9.9637
            40  C1a C    12.1616   -9.8553
            41  O5a O    11.4497   -8.6255
            42  O1a O     7.9387   -7.3992
            43  O2b O    20.5064   -6.4242
            44  O1c O    19.6801   -5.6139
            45  O3b O    19.6801   -7.2471
            46  N1b N     9.6232  -12.3190
            47  O5a O    10.3663  -11.1169
            48  C1b C    21.2182   -6.0333
            49  C1c C     8.9112  -12.7224
            50  C2b C    21.9142   -6.4242
            51  C5a C     8.2152  -12.3190
            52  C1b C     8.9112  -13.5487
            53  C2c C    22.6220   -6.0333
            54  N1b N     7.5033  -12.7224
            55  O5a O     8.1992  -11.5044
            56  C1b C     9.6232  -13.9522
            57  C1b C    23.3180   -6.4402
            58  C1a C    22.6220   -5.2105
            59  C1c C     6.7914  -13.1259
            60  C6a C    10.3350  -13.5605
            61  C1b C    24.0299   -6.0333
            62  C5a C     6.0919  -12.7224
            63  C1b C     6.7879  -13.9362
            64  O6a O    11.0310  -13.9958
            65  O6a O    10.3628  -12.7501
            66  C2b C    24.7259   -6.4402
            67  N1b N     5.3842  -13.1259
            68  O5a O     6.0919  -11.8996
            69  C1b C     7.4874  -14.3556
            70  C2c C    25.4378   -6.0367
            71  C1c C     4.6723  -13.5293
            72  C1b C     7.4874  -15.1660
            73  C1b C    26.1372   -6.4402
            74  C1a C    25.4378   -5.2264
            75  C5a C     3.9603  -13.1259
            76  C1a C     4.6723  -14.3397
            77  C1c C     8.1958  -15.5694
            78  C1b C    26.8332   -6.0367
            79  N1b N     3.2484  -13.5293
            80  O5a O     3.9603  -12.3030
            81  C6a C     8.1958  -16.3922
            82  N1a N     8.8953  -15.1660
            83  C2b C    27.5452   -6.4561
            84  C1c C     2.5365  -13.9203
            85  O6a O     8.8918  -16.7991
            86  O6a O     7.4839  -16.7991
            87  C2c C    28.2411   -6.0527
            88  C6a C     1.8724  -13.4184
            89  C1a C     2.5365  -14.7431
            90  C1b C    28.9488   -6.4561
            91  C1a C    28.2411   -5.2424
            92  O6a O     1.1605  -13.8336
            93  O6a O     1.8565  -12.5956
            94  C1b C    29.6448   -6.0527
            95  C2b C    30.3568   -6.4721
            96  C2c C    31.0686   -6.0686
            97  C1b C    31.7647   -6.4721
            98  C1a C    31.0527   -5.2542
            99  C1b C    32.4766   -6.0686
            100 C2b C    33.1725   -6.4839
            101 C2c C    33.8845   -6.0686
            102 C1b C    34.5805   -6.4839
            103 C1a C    33.8845   -5.2542
            104 C1b C    35.2883   -6.0805
            105 C2b C    35.9842   -6.4839
            106 C2c C    36.6961   -6.0805
            107 C1b C    37.3956   -6.4874
            108 C1a C    36.6961   -5.2576
            109 C1b C    38.0915   -6.0964
            110 C2b C    38.8034   -6.4874
            111 C2c C    39.4995   -6.0964
            112 C1b C    40.2113   -6.5033
            113 C1a C    39.4995   -5.2736
            114 C1b C    40.9073   -6.0964
            115 C2b C    41.6151   -6.5033
            116 C2c C    42.3111   -6.0999
            117 C1b C    43.0230   -6.5033
            118 C1a C    42.3111   -5.2895
            119 C1b C    43.7349   -6.0999
            120 C2b C    44.4309   -6.5193
            121 C2c C    45.1428   -6.1158
            122 C1b C    45.8388   -6.5193
            123 C1a C    45.1428   -5.3055
            124 C1b C    46.5466   -6.1158
            125 C2b C    47.2426   -6.5352
            126 C2c C    47.9544   -6.1318
            127 C1b C    48.6504   -6.5352
            128 C1a C    47.9544   -5.3214
            129 C1b C    49.3499   -6.1158
            130 C2b C    50.0618   -6.5193
            131 C2c C    50.7578   -6.0999
            132 C1a C    50.7578   -5.2895
            133 C1a C    51.4697   -6.5193
            134 Z   *    -0.3667   -9.9625
BOND        135
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   12   6 1 #Up
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1
            28   20  29 1
            29   20  30 2
            30   31  23 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 1
            34   27  35 1 #Up
            35   28  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 2
            47   43  48 1
            48   49  46 1 #Down
            49   48  50 1
            50   49  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   53  58 1
            58   59  54 1 #Down
            59   56  60 1
            60   57  61 1
            61   59  62 1
            62   59  63 1
            63   60  64 1
            64   60  65 2
            65   61  66 1
            66   62  67 1
            67   62  68 2
            68   63  69 1
            69   66  70 2
            70   71  67 1 #Down
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   71  76 1
            76   72  77 1
            77   73  78 1
            78   75  79 1
            79   75  80 2
            80   77  81 1
            81   77  82 1 #Down
            82   78  83 1
            83   84  79 1 #Down
            84   81  85 1
            85   81  86 2
            86   83  87 2
            87   84  88 1
            88   84  89 1
            89   87  90 1
            90   87  91 1
            91   88  92 1
            92   88  93 2
            93   90  94 1
            94   94  95 1
            95   95  96 2
            96   96  97 1
            97   96  98 1
            98   97  99 1
            99   99 100 1
            100 100 101 2
            101 101 102 1
            102 101 103 1
            103 102 104 1
            104 104 105 1
            105 105 106 2
            106 106 107 1
            107 106 108 1
            108 107 109 1
            109 109 110 1
            110 110 111 2
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 114 115 1
            115 115 116 2
            116 116 117 1
            117 116 118 1
            118 117 119 1
            119 119 120 1
            120 120 121 2
            121 121 122 1
            122 121 123 1
            123 122 124 1
            124 124 125 1
            125 125 126 2
            126 126 127 1
            127 126 128 1
            128 127 129 1
            129 129 130 1
            130 130 131 2
            131 131 132 1
            132 131 133 1
            133   7  10 1
            134  27  32 1
            135  39 134 1


