# compounds

entry: C11995
name: --- - Neomethymycin
formula: C25H43NO7
kcf:
ATOM        33
            1   C1y C    33.6664   -0.7518
            2   C1y C    33.6622   -1.5768
            3   C1y C    34.3746   -1.9929
            4   C1x C    35.0911   -1.5840
            5   C1y C    35.0953   -0.7590
            6   O2x O    34.3829   -0.3429
            7   C1a C    35.8118   -0.3501
            8   N1c N    34.3704   -2.8179
            9   O1a O    32.9457   -1.9857
            10  C1a C    33.6539   -3.2267
            11  C1a C    35.0828   -3.2340
            12  O2a O    32.9520   -0.3345
            13  C1y C    32.2759    0.0531
            14  C1y C    32.2690    0.8324
            15  C1x C    31.6000    1.2118
            16  C1a C    32.9276    1.2186
            17  C1y C    31.6000    1.9738
            18  C5x C    30.9345    2.3454
            19  C1a C    32.2483    2.3419
            20  C2x C    30.2793    1.9738
            21  O5x O    30.9345    3.1049
            22  C2x C    30.2793    1.2118
            23  C1y C    29.6069    0.8324
            24  C1c C    28.9310   -0.3262
            25  C1y C    29.5966    0.0669
            26  C1a C    28.9517    1.2118
            27  O7x O    30.2589   -0.3170
            28  O7x O    30.9214    0.8301
            29  C1a C    28.9250   -1.0875
            30  C1y C    31.5999   -0.3346
            31  C7x C    30.9208    0.0583
            32  C1a C    31.5917   -1.1125
            33  O1a O    28.2612    0.0597
BOND        34
            1     8  10 1
            2     4   5 1
            3     8  11 1
            4     1  12 1 #Down
            5     5   6 1
            6     6   1 1
            7    13  14 1
            8    14  15 1
            9    14  16 1 #Down
            10   15  17 1
            11   17  18 1
            12   17  19 1 #Down
            13   18  20 1
            14   18  21 2
            15   20  22 2
            16   22  23 1
            17   23  25 1
            18   23  26 1 #Down
            19   25  24 1 #Down
            20   25  27 1
            21   27  31 1
            22    5   7 1 #Down
            23   31  28 2
            24    1   2 1
            25   24  29 1
            26    3   8 1 #Down
            27   13  30 1
            28    2   3 1
            29   30  31 1
            30    2   9 1 #Up
            31   30  32 1 #Up
            32    3   4 1
            33   24  33 1 #Up
            34   13  12 1 #Down


entry: C11996
name: --- - Methymycin
formula: C25H43NO7
kcf:
ATOM        33
            1   C1y C     7.9539  -10.2893
            2   C1y C     7.9497  -11.1559
            3   C1y C     8.6996  -11.5929
            4   C1x C     9.4495  -11.1631
            5   C1y C     9.4536  -10.2965
            6   O2x O     8.7079   -9.8637
            7   C1a C    10.2035   -9.8709
            8   N1c N     8.6912  -12.4554
            9   O1a O     7.1998  -11.5815
            10  C1a C     7.9414  -12.8851
            11  C1a C     9.4411  -12.8923
            12  O2a O     7.2061   -9.8553
            13  C1y C     6.5009   -9.4469
            14  C1y C     6.4898   -8.6301
            15  C1x C     5.7916   -8.2340
            16  C1a C     7.1817   -8.2272
            17  C1y C     5.7916   -7.4345
            18  C5x C     5.0928   -7.0462
            19  C1a C     6.4691   -7.0497
            20  C2x C     4.4084   -7.4345
            21  O5x O     5.0928   -6.2492
            22  C2x C     4.4084   -8.2340
            23  C1z C     3.7027   -8.6301
            24  C1b C     2.9935   -9.8428
            25  C1y C     3.6924   -9.4331
            26  C1a C     3.0183   -8.2340
            27  O7x O     4.3880   -9.8337
            28  O7x O     5.0797   -8.6324
            29  C1a C     2.9875  -10.6416
            30  C1y C     5.7915   -9.8555
            31  C7x C     5.0792   -9.4417
            32  C1a C     5.7833  -10.6666
            33  O1a O     3.6986   -7.7678
BOND        34
            1     8  10 1
            2     4   5 1
            3     8  11 1
            4     1  12 1 #Down
            5     5   6 1
            6     6   1 1
            7    13  14 1
            8    14  15 1
            9    14  16 1 #Down
            10   15  17 1
            11   17  18 1
            12   17  19 1 #Down
            13   18  20 1
            14   18  21 2
            15   20  22 2
            16   22  23 1
            17   23  25 1
            18   23  26 1 #Down
            19   25  24 1 #Down
            20   25  27 1
            21   27  31 1
            22    5   7 1 #Down
            23   31  28 2
            24    1   2 1
            25   24  29 1
            26    3   8 1 #Down
            27   13  30 1
            28    2   3 1
            29   30  31 1
            30    2   9 1 #Up
            31   30  32 1 #Up
            32    3   4 1
            33   23  33 1 #Up
            34   13  12 1 #Down


entry: C11997
name: --- - Narbonolide
formula: C20H32O5
kcf:
ATOM        25
            1   C1y C     8.5467  -20.5719
            2   C1y C     8.5398  -19.7926
            3   C1x C     7.8708  -19.4132
            4   C1a C     9.1984  -19.4064
            5   C1y C     7.8708  -18.6512
            6   C5x C     7.2053  -18.2796
            7   C1a C     8.5191  -18.2831
            8   C2x C     6.5501  -18.6512
            9   O5x O     7.2053  -17.5201
            10  C2x C     6.5501  -19.4132
            11  C1y C     5.8777  -19.7926
            12  C1b C     5.2018  -20.9512
            13  C1y C     5.8674  -20.5581
            14  C1a C     5.2225  -19.4132
            15  O7x O     6.5297  -20.9420
            16  C1a C     5.1958  -21.7125
            17  O1a O     9.2159  -20.9713
            18  C1y C     7.8707  -20.9596
            19  C1a C     7.1917  -20.5667
            20  C5x C     7.8625  -21.7375
            21  C7x C     6.5250  -21.7042
            22  O7x O     5.8626  -22.0811
            23  C1y C     7.1827  -22.0893
            24  O5x O     8.5143  -22.1388
            25  C1a C     7.1750  -22.8458
BOND        25
            1    11  13 1
            2    11  14 1 #Down
            3    13  12 1 #Down
            4    13  15 1
            5     1   2 1
            6    12  16 1
            7     2   3 1
            8     1  17 1 #Down
            9     2   4 1 #Down
            10    1  18 1
            11    3   5 1
            12   18  19 1 #Down
            13    5   6 1
            14   18  20 1
            15    5   7 1 #Down
            16   15  21 1
            17    6   8 1
            18   21  22 2
            19    6   9 2
            20   21  23 1
            21   23  20 1
            22    8  10 2
            23   20  24 2
            24   10  11 1
            25   23  25 1 #Up


entry: C11998
name: --- - Narbomycin
formula: C28H47NO7
kcf:
ATOM        36
            1   C1y C    21.4164  -21.2309
            2   C1y C    21.4122  -22.0559
            3   C1y C    22.1246  -22.4720
            4   C1x C    22.8411  -22.0631
            5   C1y C    22.8453  -21.2381
            6   O2x O    22.1329  -20.8220
            7   C1a C    23.5618  -20.8293
            8   N1c N    22.1204  -23.2970
            9   O1a O    20.6956  -22.4648
            10  C1a C    21.4039  -23.7059
            11  C1a C    22.8328  -23.7131
            12  O2a O    20.7020  -20.8137
            13  C1y C    20.0259  -20.4260
            14  C1y C    20.0190  -19.6467
            15  C1x C    19.3500  -19.2673
            16  C1a C    20.6776  -19.2605
            17  C1y C    19.3500  -18.5053
            18  C5x C    18.6845  -18.1337
            19  C1a C    19.9983  -18.1372
            20  C2x C    18.0293  -18.5053
            21  O5x O    18.6845  -17.3742
            22  C2x C    18.0293  -19.2673
            23  C1y C    17.3569  -19.6467
            24  C1b C    16.6810  -20.8053
            25  C1y C    17.3466  -20.4122
            26  C1a C    16.7017  -19.2673
            27  O7x O    18.0089  -20.7962
            28  C1a C    16.6750  -21.5667
            29  C1y C    19.3499  -20.8138
            30  C1a C    18.6708  -20.4208
            31  C5x C    19.3417  -21.5917
            32  C7x C    18.0042  -21.5583
            33  O7x O    17.3418  -21.9353
            34  C1y C    18.6618  -21.9435
            35  O5x O    19.9935  -21.9930
            36  C1a C    18.6542  -22.7000
BOND        37
            1     1  12 1 #Down
            2     5   6 1
            3     6   1 1
            4    13  14 1
            5    14  15 1
            6    14  16 1 #Down
            7    15  17 1
            8    17  18 1
            9    17  19 1 #Down
            10   18  20 1
            11   18  21 2
            12   20  22 2
            13   22  23 1
            14   23  25 1
            15   23  26 1 #Down
            16   25  24 1 #Down
            17   25  27 1
            18    5   7 1 #Down
            19   24  28 1
            20    1   2 1
            21   13  29 1
            22    3   8 1 #Down
            23   29  30 1 #Down
            24    2   3 1
            25   29  31 1
            26    2   9 1 #Up
            27   27  32 1
            28    3   4 1
            29   32  33 2
            30    8  10 1
            31   32  34 1
            32   34  31 1
            33    4   5 1
            34   31  35 2
            35    8  11 1
            36   34  36 1 #Up
            37   13  12 1 #Down


entry: C11999
name: --- - Pikromycin
formula: C28H47NO8
kcf:
ATOM        37
            1   C1y C     5.7372  -13.1309
            2   C1y C     5.7330  -14.0017
            3   C1y C     6.4829  -14.4387
            4   C1x C     7.2370  -14.0089
            5   C1y C     7.2453  -13.1381
            6   O2x O     6.4912  -12.7012
            7   C1a C     7.9994  -12.7085
            8   N1c N     6.4787  -15.3095
            9   O1a O     4.9790  -14.4315
            10  C1a C     5.7247  -15.7392
            11  C1a C     7.2286  -15.7464
            12  O2a O     4.9853  -12.6929
            13  C1y C     4.2759  -12.2843
            14  C1y C     4.2648  -11.4634
            15  C1x C     3.5625  -11.0631
            16  C1a C     4.9609  -11.0563
            17  C1y C     3.5625  -10.2636
            18  C5x C     2.8595   -9.8712
            19  C1a C     4.2441   -9.8747
            20  C2x C     2.1709  -10.2636
            21  O5x O     2.8595   -9.0700
            22  C2x C     2.1709  -11.0631
            23  C1z C     1.4610  -11.4634
            24  C1b C     0.7518  -12.6845
            25  C1y C     1.4507  -12.2705
            26  C1a C     0.7725  -11.0631
            27  O7x O     2.1505  -12.6754
            28  C1a C     0.7458  -13.4875
            29  C1y C     3.5624  -12.6930
            30  C1a C     2.8459  -12.2791
            31  C5x C     3.5542  -13.5125
            32  C7x C     2.1458  -13.4750
            33  O7x O     1.4459  -13.8728
            34  C1y C     2.8369  -13.8810
            35  O5x O     4.2393  -13.9347
            36  C1a C     2.8292  -14.6792
            37  O1a O     1.4695  -10.5969
BOND        38
            1     5   6 1
            2     6   1 1
            3    13  14 1
            4    14  15 1
            5    14  16 1 #Down
            6    15  17 1
            7    17  18 1
            8    17  19 1 #Down
            9    18  20 1
            10   18  21 2
            11   20  22 2
            12   22  23 1
            13   23  25 1
            14   23  26 1 #Down
            15   25  24 1 #Down
            16   25  27 1
            17    5   7 1 #Down
            18   24  28 1
            19    1   2 1
            20   13  29 1
            21    3   8 1 #Down
            22   29  30 1 #Down
            23    2   3 1
            24   29  31 1
            25    2   9 1 #Up
            26   27  32 1
            27    3   4 1
            28   32  33 2
            29    8  10 1
            30   32  34 1
            31   34  31 1
            32    4   5 1
            33   31  35 2
            34    8  11 1
            35   34  36 1 #Up
            36    1  12 1 #Down
            37   23  37 1 #Up
            38   13  12 1 #Down


entry: C12000
name: --- - Tylactone - Protylonolide
formula: C23H38O5
kcf:
ATOM        28
            1   C1y C     5.9936  -17.8944
            2   C1y C     5.9902  -17.1254
            3   C1y C     5.3316  -18.2841
            4   C1x C     5.3212  -16.7496
            5   C1b C     6.6350  -16.7461
            6   C1y C     5.3350  -19.0530
            7   C1a C     4.6799  -17.9151
            8   C1y C     5.3212  -15.9909
            9   C1x C     4.6661  -19.4392
            10  O1a O     5.9868  -19.4289
            11  C5x C     4.6626  -15.6185
            12  C1a C     5.9695  -15.6151
            13  C7x C     3.9867  -19.0634
            14  C2x C     4.0143  -15.9909
            15  O5x O     4.6626  -14.8749
            16  O7x O     3.3040  -19.4358
            17  O7x O     3.9867  -18.3151
            18  C2x C     4.0143  -16.7496
            19  C1y C     2.6350  -19.0323
            20  C2y C     3.3523  -17.1254
            21  C1y C     2.6247  -18.2392
            22  C1b C     1.9764  -19.3909
            23  C2x C     3.3419  -17.8840
            24  C1a C     2.7074  -16.7427
            25  C1a C     2.0212  -17.8634
            26  O1a O     6.6621  -18.2746
            27  C1a C     7.2859  -17.1149
            28  C1a C     1.9577  -20.1406
BOND        28
            1     2   4 1
            2     2   5 1 #Down
            3     3   6 1
            4     3   7 1 #Down
            5     4   8 1
            6     6   9 1
            7     6  10 1 #Down
            8     8  11 1
            9     8  12 1 #Down
            10    9  13 1
            11   11  14 1
            12   11  15 2
            13   13  16 1
            14   13  17 2
            15   14  18 2
            16   16  19 1
            17   18  20 1
            18   19  21 1
            19   19  22 1 #Up
            20   20  23 2
            21   20  24 1
            22   21  25 1 #Up
            23   21  23 1
            24    1  26 1 #Down
            25    1   2 1
            26    5  27 1
            27    1   3 1
            28   22  28 1


entry: C12001
name: --- - 5-O-beta-D-Mycaminosyltylactone
formula: C31H53NO8
kcf:
ATOM        40
            1   C1y C    19.5776  -19.9924
            2   C1y C    20.2328  -20.3751
            3   C1y C    19.5776  -19.2372
            4   C1y C    20.8914  -19.9924
            5   N1c N    20.2328  -21.1303
            6   O2x O    20.2328  -18.8579
            7   C1a C    18.9259  -18.8579
            8   C1y C    20.8914  -19.2372
            9   O1a O    21.5500  -20.3751
            10  O2a O    22.0397  -18.0924
            11  C1y C    20.8638  -16.6199
            12  C1y C    20.8569  -15.8475
            13  C1y C    20.1948  -17.0165
            14  C1x C    20.1845  -15.4717
            15  C1b C    21.5121  -15.4648
            16  C1y C    20.1983  -17.7958
            17  C1a C    19.5914  -16.5717
            18  C1y C    20.1845  -14.7027
            19  C1x C    19.5224  -18.1855
            20  O1a O    20.8569  -18.1717
            21  C5x C    19.5190  -14.3363
            22  C1a C    20.8397  -14.3315
            23  C7x C    18.8534  -17.7717
            24  C2x C    18.8638  -14.7027
            25  O5x O    19.5190  -13.5734
            26  O7x O    18.1810  -18.1613
            27  O7x O    18.8466  -17.0096
            28  C2x C    18.8638  -15.4717
            29  C1y C    17.5259  -17.7613
            30  C2y C    18.1948  -15.8475
            31  C1y C    17.5155  -16.9992
            32  C1b C    16.8500  -18.1510
            33  C2x C    18.1845  -16.6096
            34  C1a C    17.5397  -15.4717
            35  C1a C    16.8569  -16.6165
            36  C1a C    19.5788  -21.5079
            37  C1a C    20.8868  -21.5079
            38  O1a O    18.9195  -20.3702
            39  C1a C    22.1711  -15.8409
            40  C1a C    16.8495  -18.9312
BOND        41
            1     3   6 1
            2     3   7 1 #Up
            3     4   8 1
            4     4   9 1 #Down
            5     8  10 1 #Up
            6    11  10 1 #Down
            7    11  12 1
            8    11  13 1
            9    12  14 1
            10   12  15 1 #Down
            11   13  16 1
            12   13  17 1 #Down
            13   14  18 1
            14   16  19 1
            15   16  20 1 #Down
            16   18  21 1
            17   18  22 1 #Down
            18   19  23 1
            19   21  24 1
            20   21  25 2
            21   23  26 1
            22   23  27 2
            23   24  28 2
            24   26  29 1
            25   28  30 1
            26   29  31 1
            27   29  32 1 #Up
            28   30  33 2
            29   30  34 1
            30   31  35 1 #Up
            31    6   8 1
            32   31  33 1
            33    5  36 1
            34    1   2 1
            35    5  37 1
            36    1   3 1
            37    1  38 1 #Down
            38    2   4 1
            39   15  39 1
            40    2   5 1 #Up
            41   32  40 1


entry: C12002
name: --- - 5-O-beta-D-Mycaminosyltylonolide
formula: C31H51NO10
kcf:
ATOM        42
            1   C1y C    35.6568  -19.6674
            2   C1y C    36.3120  -20.0501
            3   C1y C    35.6568  -18.9122
            4   C1y C    36.9706  -19.6674
            5   N1c N    36.3120  -20.8053
            6   O2x O    36.3120  -18.5329
            7   C1a C    35.0051  -18.5329
            8   C1y C    36.9706  -18.9122
            9   O1a O    37.6292  -20.0501
            10  O2a O    38.1189  -17.7674
            11  C1y C    36.9430  -16.2949
            12  C1y C    36.9361  -15.5225
            13  C1y C    36.2740  -16.6915
            14  C1x C    36.2637  -15.1467
            15  C1b C    37.5913  -15.1398
            16  C1y C    36.2775  -17.4708
            17  C1a C    35.6706  -16.2467
            18  C1y C    36.2637  -14.3777
            19  C1x C    35.6016  -17.8605
            20  O1a O    36.9361  -17.8467
            21  C5x C    35.5982  -14.0113
            22  C1a C    36.9189  -14.0065
            23  C7x C    34.9326  -17.4467
            24  C2x C    34.9430  -14.3777
            25  O5x O    35.5982  -13.2484
            26  O7x O    34.2602  -17.8363
            27  O7x O    34.9258  -16.6846
            28  C2x C    34.9430  -15.1467
            29  C1y C    33.6051  -17.4363
            30  C2y C    34.2740  -15.5225
            31  C1y C    33.5947  -16.6742
            32  C1b C    32.9292  -17.8260
            33  C2x C    34.2637  -16.2846
            34  C1a C    33.6189  -15.1467
            35  C1b C    32.9361  -16.2915
            36  C1a C    35.6579  -21.1829
            37  C1a C    36.9660  -21.1829
            38  O1a O    34.9987  -20.0452
            39  C4a C    38.2503  -15.5159
            40  O4a O    38.9055  -15.1332
            41  O1a O    32.2753  -16.6705
            42  C1a C    32.9287  -18.6062
BOND        43
            1     4   8 1
            2     4   9 1 #Down
            3     8  10 1 #Up
            4    11  10 1 #Down
            5    11  12 1
            6    11  13 1
            7    12  14 1
            8    12  15 1 #Down
            9    13  16 1
            10   13  17 1 #Down
            11   14  18 1
            12   16  19 1
            13   16  20 1 #Down
            14   18  21 1
            15   18  22 1 #Down
            16   19  23 1
            17   21  24 1
            18   21  25 2
            19   23  26 1
            20   23  27 2
            21   24  28 2
            22   26  29 1
            23   28  30 1
            24   29  31 1
            25   29  32 1 #Up
            26   30  33 2
            27   30  34 1
            28   31  35 1 #Up
            29    6   8 1
            30   31  33 1
            31    5  36 1
            32    1   2 1
            33    5  37 1
            34    1   3 1
            35    1  38 1 #Down
            36    2   4 1
            37   15  39 1
            38    2   5 1 #Up
            39   39  40 2
            40    3   6 1
            41   35  41 1
            42    3   7 1 #Up
            43   32  42 1


entry: C12003
name: --- - Demethyllactenocin
formula: C37H61NO14
kcf:
ATOM        52
            1   C1b C    29.5712  -35.6342
            2   O2a O    28.6712  -36.2997
            3   C1y C    27.6022  -37.1307
            4   C1y C    27.6022  -37.8859
            5   O2x O    26.9471  -36.7514
            6   C1y C    26.9471  -38.2687
            7   O1a O    28.2643  -38.2687
            8   C1y C    26.2884  -37.1307
            9   C1y C    26.2884  -37.8859
            10  O1a O    26.9471  -39.0238
            11  C1a C    25.6367  -36.7514
            12  O1a O    25.6367  -38.2687
            13  C1y C    32.5712  -38.8445
            14  C1y C    33.2230  -39.2238
            15  O1a O    31.9264  -39.2238
            16  C1y C    32.5712  -38.0962
            17  C1y C    33.8781  -38.8445
            18  N1c N    33.2230  -39.9721
            19  O2x O    33.2230  -37.7238
            20  C1a C    31.9299  -37.7238
            21  C1y C    33.8781  -38.0962
            22  O1a O    34.5264  -39.2238
            23  C1a C    33.8712  -40.3480
            24  C1a C    32.5747  -40.3480
            25  O2a O    34.8264  -36.8514
            26  C1y C    33.5436  -35.6652
            27  C1y C    33.5402  -34.8962
            28  C1y C    32.8816  -36.0549
            29  C1x C    32.8712  -34.5204
            30  C1b C    34.1850  -34.5169
            31  C1y C    32.8850  -36.8238
            32  C1a C    32.2299  -35.6859
            33  C1y C    32.8712  -33.7617
            34  C4a C    34.8367  -34.8859
            35  C1x C    32.2161  -37.2100
            36  O1a O    33.5368  -37.1997
            37  C5x C    32.2126  -33.3893
            38  C1a C    33.5195  -33.3859
            39  O4a O    35.4850  -34.5066
            40  C7x C    31.5367  -36.8342
            41  C2x C    31.5643  -33.7617
            42  O5x O    32.2126  -32.6457
            43  O7x O    30.8540  -37.2066
            44  O7x O    31.5367  -36.0859
            45  C2x C    31.5643  -34.5204
            46  C1y C    30.1850  -36.8031
            47  C2y C    30.9023  -34.8962
            48  C1y C    30.1747  -36.0100
            49  C1b C    29.5264  -37.1617
            50  C2x C    30.8919  -35.6548
            51  C1a C    30.2574  -34.5135
            52  C1a C    29.5057  -37.9135
BOND        54
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1 #Down
            12    8   9 1
            13   13  14 1
            14   13  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   18  24 1
            24   21  25 1 #Up
            25   26  25 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 1 #Down
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   33  37 1
            37   33  38 1 #Down
            38   34  39 2
            39   35  40 1
            40   37  41 1
            41   37  42 2
            42   40  43 1
            43   40  44 2
            44   41  45 2
            45   43  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Up
            49   47  50 2
            50   47  51 1
            51   48   1 1 #Up
            52   49  52 1
            53   19  21 1
            54   48  50 1


entry: C12006
name: --- - Liposidomycin B
formula: C42H67N5O21S
kcf:
ATOM        69
            1   C7a C     3.4697   -3.3808
            2   C1b C     4.1859   -3.7902
            3   C1c C     4.8968   -3.3740
            4   C1b C     5.6119   -3.7829
            5   C1b C     6.3228   -3.3668
            6   C1b C     7.0379   -3.7757
            7   C1b C     7.7488   -3.3596
            8   C1b C     8.4639   -3.7684
            9   C1b C     9.1748   -3.3523
            10  C1b C     9.8899   -3.7611
            11  C1b C    10.6008   -3.3450
            12  O7a O     4.8926   -2.5490
            13  C7a C     5.6050   -2.1329
            14  C1b C     5.6008   -1.3080
            15  C1c C     6.3132   -0.8918
            16  C1b C     6.3090   -0.0669
            17  O7a O     6.3215   -2.5418
            18  C1a C     7.0297   -1.3007
            19  C6a C     5.5924    0.3420
            20  O6a O     5.5882    1.1670
            21  O6a O     4.8800   -0.0741
            22  C1c C    11.3177   -3.7533
            23  C1a C    12.0297   -3.3366
            24  C1a C    11.3226   -4.5782
            25  O7a O     3.4642   -2.5519
            26  O7a O     2.7575   -3.7972
            27  C1y C     4.8414   -7.5046
            28  N4y N     5.6310   -7.2426
            29  O2x O     4.1966   -7.0288
            30  C1y C     4.5966   -8.3150
            31  C8y C     6.2517   -7.7943
            32  C8x C     5.8034   -6.4357
            33  C1y C     3.5207   -7.5219
            34  C1y C     3.7690   -8.3150
            35  O1a O     5.0828   -8.9805
            36  N4x N     7.0448   -7.5357
            37  O5x O     6.0897   -8.6046
            38  C8x C     6.5862   -6.1701
            39  C1c C     2.7345   -7.2667
            40  O1a O     3.2793   -8.9770
            41  C8y C     7.2103   -6.7219
            42  O5x O     8.0000   -6.4667
            43  C1y C     0.2515   -8.8417
            44  C1y C     1.0728   -8.8504
            45  C1y C     1.3349   -8.0719
            46  O2x O     0.6755   -7.5823
            47  C1y C     0.0060   -8.0579
            48  O2a O     1.5506   -9.5230
            49  O1a O    -0.2405   -9.5040
            50  C1b C    -0.7759   -7.7947
            51  O2a O     2.1222   -7.8252
            52  S4a S     1.5453  -10.3477
            53  O3c O     0.7203  -10.3435
            54  O3c O     2.3703  -10.3477
            55  O1d O     1.5411  -11.1727
            56  C1y C     1.7577   -4.7743
            57  C1y C     2.5661   -4.5996
            58  C1x C     3.2129   -5.1240
            59  N1y N     1.3897   -5.5213
            60  N1y N     3.2093   -5.9535
            61  C5x C     1.7448   -6.2740
            62  C1y C     2.5547   -6.4633
            63  C1a C     3.9497   -6.3174
            64  O5x O     1.2262   -6.9156
            65  C1a C     0.5647   -5.5144
            66  C6a C     1.2500   -4.1240
            67  O6a O     1.5593   -3.3592
            68  O6a O     0.4330   -4.2386
            69  N1a N    -1.3947   -8.3402
BOND        72
            1    27  29 1
            2    27  30 1
            3    28  31 1
            4    28  32 1
            5    29  33 1
            6    30  34 1
            7    30  35 1 #Down
            8    31  36 1
            9    31  37 2
            10   32  38 2
            11   33  39 1 #Up
            12   34  40 1 #Down
            13   36  41 1
            14   41  42 2
            15   33  34 1
            16   38  41 1
            17    6   7 1
            18   15  16 1
            19    7   8 1
            20    8   9 1
            21    9  10 1
            22   10  11 1
            23   13  17 2
            24    1  25 2
            25    1  26 1
            26   15  18 1
            27   16  19 1
            28   19  20 2
            29   19  21 1
            30   11  22 1
            31   22  23 1
            32   22  24 1
            33    1   2 1
            34    2   3 1
            35    3   4 1
            36    4   5 1
            37    3  12 1
            38   12  13 1
            39   43  44 1
            40   52  53 2
            41   44  45 1
            42   52  54 2
            43   43  49 1 #Down
            44   52  55 1
            45   47  50 1 #Up
            46   45  46 1
            47   46  47 1
            48   47  43 1
            49   45  51 1 #Up
            50   44  48 1 #Down
            51   48  52 1
            52   56  57 1
            53   39  51 1
            54   61  64 2
            55   57  58 1
            56   56  59 1
            57   59  65 1
            58   58  60 1
            59   59  61 1
            60   60  63 1
            61   62  39 1
            62   60  62 1
            63   61  62 1
            64   57  26 1
            65    5   6 1
            66   56  66 1
            67   13  14 1
            68   66  67 1
            69   14  15 1
            70   66  68 2
            71   27  28 1 #Up
            72   50  69 1


entry: C12007
name: --- - Mureidomycin A - MRD A
formula: C38H48N8O12S
kcf:
ATOM        59
            1   C8x C    11.0084   -1.1750
            2   C8x C    11.0084   -2.0041
            3   C8y C    11.7287   -2.4208
            4   C8x C    12.4449   -2.0041
            5   C8y C    12.4449   -1.1750
            6   C8x C    11.7287   -0.7625
            7   C1b C    13.1584   -0.7667
            8   C1c C    13.8709   -1.1792
            9   C5a C    14.5875   -0.7709
            10  N1c N    15.3042   -1.1834
            11  C1c C    16.0209   -0.7750
            12  C1c C    16.7375   -1.1875
            13  N1b N    17.4542   -0.7792
            14  C5a C    18.1709   -1.1917
            15  C1c C    18.8875   -0.7834
            16  N1b N    19.6000   -1.1959
            17  C5a C    20.3167   -0.7875
            18  N1b N    21.0334   -1.2000
            19  N1a N    13.8691   -2.0083
            20  O5a O    14.5893    0.0583
            21  C1a C    15.3024   -2.0125
            22  C1a C    16.0227    0.0542
            23  C5a C    16.7357   -2.0166
            24  O5a O    16.0162   -2.4318
            25  N1b N    17.4534   -2.4349
            26  O5a O    18.1691   -2.0208
            27  C1b C    18.8893    0.0458
            28  C1b C    19.6047    0.4610
            29  S2a S    19.6065    1.2901
            30  C1a C    20.3260    1.7010
            31  O5a O    20.3185    0.0417
            32  C1c C    21.7524   -0.7884
            33  C6a C    22.4706   -1.2017
            34  C1b C    21.7534    0.0408
            35  C8y C    22.4726    0.4567
            36  C8x C    23.1882    0.0384
            37  C8y C    23.9072    0.4542
            38  C8x C    23.9082    1.2833
            39  C8x C    23.1901    1.6967
            40  C8x C    22.4710    1.2850
            41  O1a O    24.6212    0.0367
            42  O6a O    22.4696   -2.0308
            43  O6a O    23.1898   -0.7901
            44  C2b C    17.4458   -3.2625
            45  C2y C    18.1607   -3.6816
            46  C1x C    18.2385   -4.5101
            47  C1y C    19.0480   -4.6891
            48  C1y C    19.4670   -3.9743
            49  O2x O    18.9207   -3.3562
            50  N4y N    20.2924   -3.8956
            51  C8y C    20.7722   -4.5686
            52  N4x N    21.5976   -4.4898
            53  C8y C    21.9400   -3.7352
            54  C8x C    21.4612   -3.0591
            55  C8x C    20.6359   -3.1378
            56  O1a O    11.7297   -3.2500
            57  O1a O    19.3767   -5.4500
            58  O5x O    22.7654   -3.6565
            59  O5x O    20.4252   -5.3232
BOND        62
            1    29  30 1
            2    14  15 1
            3    17  31 2
            4     1   2 2
            5    18  32 1
            6    15  16 1
            7    32  33 1
            8     7   8 1
            9    32  34 1
            10   16  17 1
            11   34  35 1
            12    2   3 1
            13   17  18 1
            14    8   9 1
            15    8  19 1
            16    3   4 2
            17   35  36 2
            18   36  37 1
            19   37  38 2
            20   38  39 1
            21   39  40 2
            22   40  35 1
            23    9  20 2
            24   37  41 1
            25    9  10 1
            26   33  42 2
            27   10  21 1
            28   33  43 1
            29    4   5 1
            30   25  44 1
            31   11  22 1
            32   44  45 2
            33   10  11 1
            34   12  23 1
            35    5   6 2
            36   23  24 2
            37   45  46 1
            38   46  47 1
            39   47  48 1
            40   48  49 1
            41   49  45 1
            42   11  12 1
            43   48  50 1 #Up
            44   23  25 1
            45    6   1 1
            46   14  26 2
            47   12  13 1
            48   15  27 1
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 2
            54   55  50 1
            55   27  28 1
            56   13  14 1
            57    3  56 1
            58   28  29 1
            59   47  57 1 #Down
            60   53  58 2
            61    5   7 1
            62   51  59 2


entry: C12008
name: --- - Ramoplanin A2
formula: C119H154ClN21O40
kcf:
ATOM        181
            1   C1y C    10.9445  -25.9488
            2   C1y C    10.9445  -27.3443
            3   C1y C     9.7332  -28.0421
            4   C1y C     8.5286  -27.3443
            5   C1y C     8.5286  -25.9488
            6   O2x O     9.7332  -25.2510
            7   O2a O    12.1528  -25.2503
            8   O1a O     7.3196  -28.0411
            9   O2a O    12.1528  -28.0426
            10  O1a O     9.7313  -29.4377
            11  C1b C     7.3196  -25.2518
            12  O1a O     6.1115  -25.9505
            13  C1y C    12.1521  -29.4382
            14  C1y C    13.3584  -30.1385
            15  C1y C    13.3577  -31.5340
            16  C1y C    12.1488  -32.2311
            17  C1y C    10.9406  -31.5327
            18  O2x O    10.9413  -30.1371
            19  O1a O    12.1481  -33.6267
            20  O1a O    14.5680  -29.4424
            21  C1b C     9.7317  -32.2299
            22  O1a O    14.5660  -32.2323
            23  C1y C     8.5159  -18.9844
            24  C5x C     9.7281  -19.6822
            25  N1x N    10.9405  -18.9844
            26  C1y C    12.1528  -19.6822
            27  C5x C    13.3581  -18.9844
            28  N1x N    14.5775  -19.6822
            29  C1y C    15.7828  -18.9844
            30  C5x C    16.9880  -19.6822
            31  N1x N    18.2002  -18.9844
            32  C1y C    19.4124  -19.6822
            33  C5x C    20.6247  -18.9844
            34  N1x N    21.8300  -19.6822
            35  C1x C    23.0494  -18.9844
            36  C5x C    24.2547  -19.6822
            37  N1x N    25.4669  -18.9844
            38  C1y C    26.6721  -19.6822
            39  C5x C    27.8916  -18.9844
            40  N1x N    29.0968  -19.6822
            41  C1y C    30.3092  -18.9844
            42  C1a C    31.5214  -19.6822
            43  O5x O     9.7281  -21.0708
            44  C8y C    12.1528  -21.0708
            45  O5x O    13.3581  -17.5888
            46  C1c C    15.7828  -17.3088
            47  O1a O    16.9914  -16.6182
            48  C1a C    14.5743  -16.6182
            49  O5x O    16.9880  -21.0708
            50  C8y C    19.4124  -21.0708
            51  O5x O    20.6247  -17.5888
            52  O5x O    24.2547  -21.0708
            53  C1b C    26.6721  -21.5608
            54  C1c C    27.8950  -22.2584
            55  C1a C    27.8950  -23.6470
            56  C1a C    29.1036  -21.5608
            57  C8x C    10.9372  -21.7684
            58  C8x C    10.9372  -23.1570
            59  C8y C    12.1528  -23.8548
            60  C8x C    13.3614  -23.1570
            61  C8x C    13.3614  -21.7684
            62  C8x C    18.1970  -21.7684
            63  C8x C    18.1970  -23.1570
            64  C8y C    19.4124  -23.8548
            65  C8x C    20.6281  -23.1570
            66  C8x C    20.6281  -21.7684
            67  O1a O    19.4124  -25.2503
            68  C1b C     7.3066  -19.6806
            69  C1b C     7.3049  -21.0693
            70  C1b C     6.0851  -21.7655
            71  N1a N     6.0834  -23.1541
            72  O5x O    27.8916  -17.5888
            73  C5x C    30.3092  -17.5888
            74  N1x N    31.5247  -16.8982
            75  O5x O    29.0936  -16.8982
            76  C1y C    31.8808  -15.5449
            77  O7x O    29.7804  -14.3364
            78  C7x C    31.1830  -14.3364
            79  O7x O    31.8808  -13.1348
            80  C1y C    11.3162  -11.1148
            81  N1x N    12.5283  -10.4169
            82  C5x C    13.7405  -11.1077
            83  C1y C    14.9458  -10.4098
            84  N1x N    16.1652  -11.1006
            85  C5x C    17.3705  -10.4098
            86  C1y C    18.5828  -11.0937
            87  N1x N    19.7881  -10.4029
            88  C5x C    21.0004  -11.0935
            89  C1y C    22.2126  -10.3958
            90  N1x N    23.4179  -11.0864
            91  C5x C    24.6371  -10.3887
            92  C1y C    25.8424  -11.0795
            93  N1x N    27.0547  -10.3817
            94  C5x C    28.2600  -11.0653
            95  C1y C    29.4793  -10.3677
            96  N1x N    30.6845  -11.0582
            97  C5x C    31.8969  -10.3675
            98  O5x O    13.7436  -12.5031
            99  C8y C    15.0127   -9.0214
            100 O5x O    17.3674   -9.0142
            101 C8y C    18.5859  -12.4891
            102 O5x O    21.0035  -12.4820
            103 C1c C    22.2096   -8.7202
            104 O1a O    23.4236   -8.0267
            105 C1a C    20.9923   -8.0321
            106 O5x O    24.6272   -9.0002
            107 C1b C    25.8454  -12.4610
            108 C1b C    24.6383  -13.1613
            109 C1b C    24.6414  -14.5569
            110 N1a N    23.4204  -15.2502
            111 O5x O    28.2630  -12.4610
            112 C8y C    29.4762   -8.9862
            113 C1y C    33.1133  -11.0568
            114 O5x O    31.8952   -8.9720
            115 C1y C    33.0950  -12.4470
            116 N1b N    34.3243  -10.3633
            117 C5a C    34.3290   -8.9747
            118 C1c C    35.5471   -8.2811
            119 O5a O    33.1229   -8.2728
            120 N1b N    36.7603   -8.9901
            121 C1b C    35.5590   -6.8998
            122 C5a C    34.3387   -6.1976
            123 O5a O    34.3436   -4.8024
            124 N1a N    33.1277   -6.8844
            125 C5a C    38.1628   -8.9862
            126 C2b C    38.8638  -10.1857
            127 O5a O    38.8569   -7.7757
            128 C2b C    40.2631  -10.2543
            129 C2b C    40.9668   -8.9750
            130 C2b C    42.3564   -8.9720
            131 C1b C    43.0584   -7.7691
            132 C1c C    44.4567   -7.7669
            133 C1a C    45.1565   -8.9672
            134 C1a C    45.1526   -6.5571
            135 C5a C    34.3121  -13.1473
            136 O5a O    34.2938  -14.3808
            137 N1a N    35.5263  -12.4664
            138 C8x C    30.6854   -8.2894
            139 C8x C    30.6823   -6.9011
            140 C8y C    29.4651   -6.2057
            141 C8x C    28.2581   -6.9064
            142 C8x C    28.2542   -8.2946
            143 O1a O    29.4620   -4.8105
            144 C8x C    17.3767  -13.1828
            145 C8x C    17.3798  -14.5711
            146 C8y C    18.5899  -15.2663
            147 C8x C    19.8111  -14.5729
            148 C8x C    19.8080  -13.1776
            149 O1a O    18.5898  -16.6546
            150 C8x C    16.2361   -8.3248
            151 C8x C    16.2259   -6.9432
            152 C8y C    15.0087   -6.2480
            153 C8x C    13.8017   -6.9485
            154 C8x C    13.8048   -8.3300
            155 O1a O    15.0087   -4.8487
            156 C1c C    10.0996  -10.4183
            157 O1a O    10.0979   -9.0367
            158 C5x C    11.3179  -12.5102
            159 N1x N    10.1030  -13.2024
            160 O5x O    12.5341  -13.1995
            161 C1y C     9.3707  -14.5472
            162 N1x N     8.5176  -17.5888
            163 C5x C     9.9487  -16.0977
            164 O5x O    11.3223  -16.3809
            165 C1b C     7.9844  -14.4489
            166 C8y C     7.2122  -15.5907
            167 C8x C     5.8150  -15.4912
            168 C8x C     5.0307  -16.6509
            169 C8x C     5.6429  -17.9100
            170 C8x C     7.0400  -18.0094
            171 C8x C     7.8243  -16.8497
            172 C1a C     8.8691  -11.1326
            173 O1a O     8.5054  -31.5215
            174 C8y C    35.4508  -15.5449
            175 C8x C    36.1406  -16.7403
            176 C8y C    37.5406  -16.7407
            177 C8y C    38.2409  -15.5284
            178 C8x C    37.5511  -14.3330
            179 C8x C    36.1511  -14.3326
            180 O1a O    39.6200  -15.5289
            181 X   Cl   38.2304  -17.9364
BOND        190
            1     2   3 1
            2    13  14 1
            3    14  15 1
            4    15  16 1
            5    16  17 1
            6    17  18 1
            7    18  13 1
            8     2   9 1 #Up
            9    16  19 1 #Down
            10    3   4 1
            11   14  20 1 #Up
            12    3  10 1 #Up
            13   17  21 1 #Up
            14    4   5 1
            15    5  11 1 #Up
            16   15  22 1 #Up
            17    5   6 1
            18   11  12 1
            19    6   1 1
            20   13   9 1 #Down
            21    1   7 1 #Down
            22    1   2 1
            23    4   8 1 #Down
            24   83  99 1 #Up
            25   85 100 2
            26   54  56 1
            27   86 101 1 #Up
            28   32  33 1
            29   88 102 2
            30   89 103 1
            31   33  34 1
            32  103 104 1
            33  103 105 1 #Up
            34   34  35 1
            35   91 106 2
            36   44  57 2
            37   92 107 1 #Down
            38   57  58 1
            39  107 108 1
            40   58  59 2
            41  108 109 1
            42   59  60 1
            43  109 110 1
            44   60  61 2
            45   94 111 2
            46   61  44 1
            47   95 112 1 #Up
            48   97 113 1
            49   35  36 1
            50   97 114 2
            51  113 115 1
            52   36  37 1
            53  113 116 1 #Up
            54  116 117 1
            55   50  62 2
            56  117 118 1
            57   62  63 1
            58  117 119 2
            59   63  64 2
            60  118 120 1 #Down
            61   64  65 1
            62  118 121 1
            63   65  66 2
            64  121 122 1
            65   66  50 1
            66  122 123 2
            67   37  38 1
            68  122 124 1
            69   64  67 1
            70  120 125 1
            71   23  24 1
            72  125 126 1
            73   59   7 1
            74  125 127 2
            75   38  39 1
            76  126 128 2
            77   23  68 1 #Up
            78  128 129 1
            79  129 130 2
            80   68  69 1
            81  130 131 1
            82   39  40 1
            83  131 132 1
            84   69  70 1
            85  132 133 1
            86   24  25 1
            87  132 134 1
            88  115  79 1
            89   70  71 1
            90   40  41 1
            91   39  72 2
            92   41  42 1 #Up
            93   41  73 1
            94   25  26 1
            95   73  74 1
            96  115 135 1 #Up
            97   24  43 2
            98  135 136 2
            99   73  75 2
            100 135 137 1
            101  74  76 1
            102  26  44 1 #Down
            103  26  27 1
            104  77  78 2
            105 112 138 2
            106 138 139 1
            107 139 140 2
            108 140 141 1
            109 141 142 2
            110 142 112 1
            111  27  45 2
            112 140 143 1
            113  78  79 1
            114  78  76 1
            115  29  46 1
            116  80  81 1 #Down
            117 101 144 2
            118 144 145 1
            119 145 146 2
            120 146 147 1
            121 147 148 2
            122 148 101 1
            123  27  28 1
            124 146 149 1
            125  81  82 1
            126  46  47 1
            127  82  83 1
            128  83  84 1
            129  99 150 2
            130 150 151 1
            131 151 152 2
            132 152 153 1
            133 153 154 2
            134 154  99 1
            135  46  48 1 #Up
            136 152 155 1
            137  84  85 1
            138  80 156 1
            139  29  28 1 #Down
            140 156 157 1
            141  85  86 1
            142  30  49 2
            143  80 158 1
            144  86  87 1
            145 158 159 1
            146 158 160 2
            147  87  88 1
            148 159 161 1
            149  32  50 1 #Down
            150  23 162 1
            151  88  89 1
            152 161 163 1
            153 163 162 1
            154  29  30 1
            155  89  90 1 #Up
            156 163 164 2
            157  33  51 2
            158  90  91 1
            159  91  92 1
            160  36  52 2
            161  92  93 1
            162  30  31 1
            163  93  94 1
            164  38  53 1 #Down
            165  94  95 1
            166  95  96 1
            167  53  54 1
            168  96  97 1
            169  31  32 1
            170  82  98 2
            171  54  55 1
            172 161 165 1 #Down
            173 165 166 1
            174 166 167 2
            175 167 168 1
            176 168 169 2
            177 169 170 1
            178 170 171 2
            179 166 171 1
            180 156 172 1 #Down
            181  21 173 1
            182  76 174 1 #Down
            183 174 175 2
            184 175 176 1
            185 176 177 2
            186 177 178 1
            187 178 179 2
            188 174 179 1
            189 177 180 1
            190 176 181 1


entry: C12009
name: --- - Telithromycin - HMR3647 - HMR-3647 - RU66647 - RU-66647
formula: C43H65N5O10
kcf:
ATOM        58
            1   C8y C    15.8634  -15.7117
            2   N5x N    16.2133  -17.0123
            3   C8x C    17.5581  -17.0835
            4   N4y N    18.0364  -15.8268
            5   C8x C    16.9918  -14.9749
            6   C8x C    12.3682  -13.6894
            7   N5x N    12.3682  -15.0379
            8   C8x C    13.5508  -15.7120
            9   C8y C    14.7055  -15.0379
            10  C8x C    14.7055  -13.6894
            11  C8x C    13.5508  -13.0220
            12  C1y C    29.5085  -18.8156
            13  C5x C    28.3282  -19.4982
            14  C1y C    29.5085  -17.4564
            15  C1y C    28.3282  -20.8573
            16  C1z C    28.3282  -16.7805
            17  C7x C    27.1681  -21.5399
            18  C1x C    28.3282  -15.4158
            19  O7x O    25.9823  -20.8573
            20  C1y C    27.1681  -14.7388
            21  C1y C    25.9823  -19.4982
            22  C5x C    25.9823  -15.4158
            23  C1y C    25.9823  -16.7805
            24  O5x O    27.1663  -18.8185
            25  C1a C    29.5085  -21.5363
            26  O7x O    27.1694  -22.9010
            27  C1z C    24.8044  -18.8163
            28  C1y C    24.8017  -17.4564
            29  N1y N    22.7650  -17.0446
            30  C7x C    21.9694  -18.1439
            31  O7x O    22.7695  -19.2331
            32  C1a C    24.4484  -20.1176
            33  C1a C    24.7925  -16.1067
            34  O5x O    24.8003  -14.7317
            35  C1a C    27.1694  -13.3806
            36  O2a O    29.0029  -15.2949
            37  C1a C    29.8464  -16.1624
            38  O2a O    31.2001  -17.2983
            39  C1y C    32.6438  -17.8475
            40  C1y C    33.9110  -17.1734
            41  O2x O    32.6915  -19.2132
            42  C1y C    35.0761  -17.8612
            43  O1a O    33.9245  -15.8185
            44  C1y C    33.8825  -19.9181
            45  C1x C    35.0744  -19.2371
            46  N1c N    36.2576  -17.1902
            47  C1a C    33.8771  -21.2762
            48  C1a C    37.4303  -17.8790
            49  C1a C    36.2635  -15.8330
            50  C1a C    30.6976  -19.4951
            51  C1b C    22.7561  -15.6870
            52  C1b C    21.5802  -15.0159
            53  C1b C    20.4130  -15.7024
            54  C1b C    19.2300  -15.0313
            55  O7x O    20.6232  -18.1467
            56  C1b C    25.0193  -20.4410
            57  C1a C    25.0124  -21.7824
            58  C1a C    29.0027  -13.9190
BOND        62
            1     9   1 1
            2    10  11 1
            3    11   6 2
            4     6   7 1
            5     7   8 2
            6     1   2 1
            7     2   3 2
            8     3   4 1
            9     4   5 1
            10    5   1 2
            11    8   9 1
            12    9  10 2
            13   22  34 2
            14   15  17 1
            15   20  35 1 #Down
            16   16  18 1
            17   16  36 1 #Down
            18   17  19 1
            19   16  37 1 #Up
            20   18  20 1
            21   19  21 1
            22   20  22 1
            23   21  27 1
            24   22  23 1
            25   23  28 1
            26   13  24 2
            27   15  25 1 #Up
            28   17  26 2
            29   39  38 1 #Up
            30   39  40 1
            31   39  41 1
            32   40  42 1
            33   40  43 1 #Down
            34   41  44 1
            35   42  45 1
            36   42  46 1 #Up
            37   44  47 1 #Up
            38   46  48 1
            39   46  49 1
            40   44  45 1
            41   14  38 1 #Down
            42   12  50 1 #Up
            43   29  51 1
            44   51  52 1
            45   52  53 1
            46   12  13 1
            47   53  54 1
            48   27  28 1
            49   28  29 1 #Down
            50   29  30 1
            51   30  31 1
            52   27  31 1 #Up
            53   12  14 1
            54   30  55 2
            55   27  32 1 #Down
            56   21  56 1 #Up
            57   13  15 1
            58   56  57 1
            59   23  33 1 #Down
            60   14  16 1
            61   36  58 1
            62    4  54 1


entry: C12011
name: --- - DMG-MINO - 9-(N,N-Dimethylglycylamido)minocycline
formula: C27H35N5O8
kcf:
ATOM        40
            1   C8x C     3.5875  -10.8000
            2   C8y C     3.5875  -11.6250
            3   C8y C     4.3037  -12.0375
            4   C8y C     4.3037  -10.3875
            5   C8y C     5.0157  -10.8000
            6   C8y C     5.0122  -11.6250
            7   C5x C     5.7249  -12.0405
            8   C1x C     5.7319  -10.3906
            9   C1y C     6.4446  -10.8061
            10  C2y C     6.4372  -11.6289
            11  C2y C     7.1460  -12.0468
            12  C1x C     7.1609  -10.4011
            13  C1y C     7.8698  -10.8190
            14  C1z C     7.8579  -11.6416
            15  C5x C     8.5644  -12.0632
            16  C2y C     9.2827  -11.6622
            17  C2y C     9.2946  -10.8396
            18  C1y C     8.5881  -10.4180
            19  N1b N     2.8732  -12.0379
            20  C5a C     2.1586  -11.6257
            21  C1b C     1.4443  -12.0386
            22  N1c N     0.7296  -11.6265
            23  C1a C     0.0154  -12.0394
            24  C1a C     0.7292  -10.8015
            25  O5a O     2.1581  -10.8007
            26  O1a O    10.0149  -10.4374
            27  C5a C     9.9911  -12.0849
            28  O5a O     9.9792  -12.9098
            29  N1a N    10.7115  -11.6828
            30  N1c N     8.6000   -9.5931
            31  C1a C     9.3204   -9.1909
            32  C1a C     7.8916   -9.1703
            33  N1c N     4.3047   -9.5625
            34  C1a C     5.0197   -9.1509
            35  C1a C     3.5908   -9.1491
            36  O5x O     5.7233  -12.8655
            37  O1a O     7.1398  -12.8718
            38  O5x O     8.5525  -12.8881
            39  O1a O     4.3056  -12.8625
            40  O1a O     7.8500  -12.4625
BOND        43
            1     5   4 2
            2    19  20 1
            3     4   1 1
            4    20  21 1
            5    21  22 1
            6     1   2 2
            7    22  23 1
            8     9  10 1
            9    22  24 1
            10   10  11 2
            11   20  25 2
            12   11  14 1
            13   17  26 1
            14   13  12 1
            15   16  27 1
            16   12   9 1
            17   27  28 2
            18    2   3 1
            19   27  29 1
            20    3   6 2
            21   18  30 1 #Down
            22    5   6 1
            23   30  31 1
            24    6   7 1
            25   30  32 1
            26    7  10 1
            27    4  33 1
            28    9   8 1
            29   33  34 1
            30   13  14 1
            31   33  35 1
            32   14  15 1
            33    7  36 2
            34   15  16 1
            35   11  37 1
            36   16  17 2
            37   15  38 2
            38   17  18 1
            39    3  39 1
            40   18  13 1
            41   14  40 1 #Down
            42    8   5 1
            43    2  19 1


entry: C12012
name: --- - Tigecycline - GAR 936 - WAY-GAR-936
formula: C29H39N5O8
kcf:
ATOM        42
            1   C8x C    22.5581  -17.5708
            2   C8y C    22.5581  -18.9726
            3   C8y C    23.7759  -19.6700
            4   C8y C    23.7759  -16.8663
            5   C8y C    24.9868  -17.5708
            6   C8y C    24.9809  -18.9726
            7   C5x C    26.1929  -19.6751
            8   C1x C    26.2048  -16.8715
            9   C1y C    27.4167  -17.5811
            10  C2y C    27.4741  -18.9792
            11  C2y C    28.6096  -19.6857
            12  C1x C    28.6348  -16.8893
            13  C1y C    29.8333  -17.6029
            14  C1z C    29.8132  -19.0006
            15  C5x C    31.0148  -19.7134
            16  C2y C    32.2362  -19.0353
            17  C2y C    32.2563  -17.6378
            18  C1y C    31.0549  -16.9179
            19  N1b N    21.3433  -19.6707
            20  C5a C    20.1351  -18.9738
            21  C1b C    18.9204  -19.6718
            22  N1b N    17.7051  -18.9751
            23  C1d C    16.4905  -19.6732
            24  O5a O    20.1343  -17.5720
            25  O1a O    33.4812  -16.9507
            26  C5a C    33.4410  -19.7501
            27  O5a O    33.4908  -21.1519
            28  N1a N    34.6661  -19.0703
            29  N1c N    31.0750  -15.5161
            30  C1a C    32.2999  -14.8361
            31  C1a C    29.8773  -14.8013
            32  O5x O    26.1902  -21.0770
            33  O1a O    28.5991  -21.0876
            34  O5x O    30.9947  -21.1152
            35  O1a O    23.7791  -21.0719
            36  C1a C    15.2750  -18.9763
            37  C1a C    15.7740  -20.8817
            38  C1a C    17.1759  -20.8817
            39  O1a O    29.7999  -20.3956
            40  N1c N    23.8327  -15.4644
            41  C1a C    25.0409  -14.7554
            42  C1a C    22.6110  -14.7786
BOND        45
            1    19  20 1
            2     4   1 1
            3    20  21 1
            4    21  22 1
            5     1   2 2
            6    22  23 1
            7     9  10 1
            8    20  24 2
            9    10  11 2
            10   17  25 1
            11   11  14 1
            12   16  26 1
            13   13  12 1
            14   26  27 2
            15   12   9 1
            16   26  28 1
            17    2   3 1
            18   18  29 1 #Down
            19    3   6 2
            20   29  30 1
            21    5   6 1
            22   29  31 1
            23    6   7 1
            24    7  32 2
            25    7  10 1
            26   11  33 1
            27    9   8 1
            28   15  34 2
            29   13  14 1
            30    3  35 1
            31   14  15 1
            32   23  36 1
            33   15  16 1
            34   23  37 1
            35   16  17 2
            36   23  38 1
            37   17  18 1
            38   14  39 1 #Down
            39   18  13 1
            40    8   5 1
            41    4  40 1
            42    2  19 1
            43   40  41 1
            44    5   4 2
            45   40  42 1


entry: C12013
name: --- - Daptomycin
formula: C72H101N17O26
kcf:
ATOM        115
            1   C1a C    11.2449  -20.8600
            2   C1b C    12.5273  -20.1600
            3   C1b C    13.7397  -20.8600
            4   C5a C    14.9522  -20.1600
            5   N1b N    16.1646  -20.8600
            6   C1c C    17.3770  -20.1600
            7   C5a C    18.5895  -20.8600
            8   O5a O    14.9522  -18.7603
            9   C1b C    17.3770  -18.4101
            10  C8y C    18.5767  -17.7174
            11  C8x C    19.7222  -18.5236
            12  N4x N    20.8409  -17.6819
            13  C8y C    20.3861  -16.3578
            14  C8y C    18.9863  -16.3812
            15  C8x C    21.0657  -15.1338
            16  C8x C    20.3455  -13.9333
            17  C8x C    18.9457  -13.9567
            18  C8x C    18.2661  -15.1807
            19  N1b N    19.8246  -20.1466
            20  C1c C    21.0319  -20.8434
            21  C5a C    22.2131  -20.1611
            22  N1b N    23.4077  -20.8508
            23  C1c C    24.5953  -20.1649
            24  O5a O    18.5896  -22.2597
            25  O5a O    22.2129  -18.7602
            26  C1b C    21.0325  -22.6096
            27  C5a C    25.7866  -20.8527
            28  N1b N    26.9758  -20.1659
            29  C1y C    28.1664  -20.8532
            30  C1y C    29.3560  -20.1661
            31  O7x O    30.5463  -20.8533
            32  C5a C    22.2208  -23.2954
            33  N1a N    23.4036  -22.6121
            34  O5a O    22.2214  -24.7096
            35  C1b C    24.5952  -17.7802
            36  C6a C    25.7887  -17.0910
            37  O6a O    26.9749  -17.7758
            38  O6a O    25.7888  -15.6803
            39  O5a O    25.7869  -22.2597
            40  C5x C    28.1666  -25.2697
            41  N1x N    29.3592  -25.9582
            42  O5x O    26.9343  -25.9816
            43  C1x C    30.5446  -25.2737
            44  C5x C    31.7561  -25.9752
            45  N1x N    32.9694  -25.2766
            46  C1y C    32.9711  -20.8562
            47  C7x C    31.7596  -20.1548
            48  C1y C    34.1810  -25.9781
            49  C5x C    35.3943  -25.2796
            50  C5x C    35.3960  -20.8592
            51  N1x N    34.1844  -20.1577
            52  N1x N    36.6059  -25.9811
            53  C1y C    37.8192  -25.2825
            54  N1x N    37.8209  -20.8621
            55  C1y C    36.6093  -20.1607
            56  C5x C    39.0308  -25.9840
            57  N1x N    40.2440  -25.2855
            58  C1y C    40.2458  -20.8651
            59  C5x C    39.0342  -20.1636
            60  C1y C    41.4556  -25.9869
            61  C5x C    42.6689  -25.2884
            62  C5x C    42.6706  -20.8680
            63  N1x N    41.4590  -20.1665
            64  C1a C    29.3559  -18.7602
            65  O7x O    31.7613  -18.7601
            66  O5x O    35.3943  -22.2598
            67  C1b C    32.9711  -18.1262
            68  C5a C    34.1811  -17.4277
            69  O5a O    35.3786  -18.1192
            70  C8y C    34.1811  -16.0302
            71  C8x C    35.3777  -15.3392
            72  C8x C    35.3776  -13.9392
            73  C8x C    34.1651  -13.2393
            74  C8x C    32.9686  -13.9302
            75  C8y C    32.9687  -15.3302
            76  N1a N    31.7574  -16.0297
            77  C1c C    36.6110  -17.7800
            78  C1b C    37.8235  -17.0819
            79  C1a C    35.3987  -17.0781
            80  C6a C    37.8253  -15.6802
            81  O5x O    39.0358  -18.7602
            82  C1b C    40.2441  -22.2600
            83  N1x N    43.8810  -25.9890
            84  C1y C    45.0938  -25.2896
            85  N1x N    45.0955  -20.8692
            86  C1x C    43.8834  -20.1686
            87  O1a O    41.4601  -22.9640
            88  O5x O    31.7545  -27.3698
            89  O5x O    35.3958  -23.8702
            90  C1b C    34.1792  -27.4399
            91  O5x O    39.0294  -27.3697
            92  O5x O    42.6696  -22.2597
            93  O5x O    42.6697  -23.8703
            94  C1a C    41.4538  -27.3699
            95  C1b C    35.3763  -28.1332
            96  C1b C    36.5669  -27.4478
            97  N1a N    37.7549  -28.1358
            98  C1b C    37.8211  -23.5902
            99  C6a C    39.0186  -22.9007
            100 O6a O    40.2040  -23.5872
            101 O6a O    39.0206  -21.4903
            102 C5x C    46.0055  -23.0392
            103 O5x O    47.3900  -23.0395
            104 C1b C    46.2871  -26.1191
            105 C6a C    47.4908  -25.4246
            106 O6a O    39.0196  -14.9925
            107 O6a O    36.5948  -14.9676
            108 O6a O    48.6736  -26.1080
            109 O6a O    47.4916  -24.0104
            110 C1b C    12.5273  -20.1600
            111 C1b C    13.7397  -20.8600
            112 C1b C    12.5273  -20.1600
            113 C1b C    13.7397  -20.8600
            114 C1b C    12.5273  -20.1600
            115 C1b C    13.7397  -20.8600
BOND        118
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     4   8 2
            5     6   9 1 #Up
            6     9  10 1
            7    10  11 2
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   10  14 1
            12   13  15 2
            13   15  16 1
            14   16  17 2
            15   17  18 1
            16   14  18 2
            17    7  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22    7  24 2
            23   21  25 2
            24   20  26 1 #Up
            25   23  27 1
            26   27  28 1
            27   29  28 1 #Up
            28   29  30 1
            29   30  31 1
            30   26  32 1
            31   32  33 1
            32   32  34 2
            33   23  35 1 #Up
            34   35  36 1
            35   36  37 1
            36   36  38 2
            37   27  39 2
            38   29  40 1
            39   40  41 1
            40   40  42 2
            41   41  43 1
            42   43  44 1
            43   44  45 1
            44   46  47 1
            45   31  47 1
            46   45  48 1
            47   48  49 1
            48   50  51 1
            49   46  51 1
            50   49  52 1
            51   52  53 1
            52   54  55 1
            53   50  55 1
            54   53  56 1
            55   56  57 1
            56   58  59 1
            57   54  59 1
            58   57  60 1
            59   60  61 1
            60   62  63 1
            61   58  63 1
            62   30  64 1 #Up
            63   47  65 2
            64   50  66 2
            65   46  67 1 #Up
            66   67  68 1
            67   68  69 2
            68   68  70 1
            69   70  71 2
            70   71  72 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   70  75 1
            75   75  76 1
            76   55  77 1
            77   77  78 1
            78   77  79 1 #Down
            79   78  80 1
            80   59  81 2
            81   58  82 1 #Down
            82   61  83 1
            83   83  84 1
            84   85  86 1
            85   62  86 1
            86   82  87 1
            87   44  88 2
            88   49  89 2
            89   48  90 1 #Down
            90   56  91 2
            91   62  92 2
            92   61  93 2
            93   60  94 1 #Up
            94   90  95 1
            95   95  96 1
            96   96  97 1
            97   53  98 1 #Up
            98   98  99 1
            99   99 100 1
            100  99 101 2
            101  85 102 1
            102 102 103 2
            103  84 102 1
            104 104 105 1
            105  84 104 1 #Down
            106  80 106 1
            107  80 107 2
            108 105 108 1
            109 105 109 2
            110   1   2 1
            111   2   3 1
            112   3 110 1
            113 110 111 1
            114 111 112 1
            115 112 113 1
            116 113 114 1
            117 114 115 1
            118 115   4 1


entry: C12014
name: --- - Chloroeremomycin
formula: C73H88Cl2N10O26
kcf:
ATOM        111
            1   C8y C     3.9392  -12.1797
            2   C8y C     3.3951  -12.4791
            3   C8y C     4.4708  -12.4974
            4   O2a O     3.9483  -11.5591
            5   C8x C     3.3859  -13.1032
            6   O2x O     2.8669  -12.1614
            7   C8x C     4.4617  -13.1180
            8   O2x O     5.0182  -12.2049
            9   C1y C     4.4716  -10.7487
            10  C8y C     3.9209  -13.4244
            11  C8y C     2.3193  -12.4609
            12  C8y C     5.5533  -12.5226
            13  C1y C     4.4842  -10.1248
            14  O2x O     5.0066  -11.0699
            15  C1y C     3.9255  -14.0556
            16  C8y C     2.3068  -13.0814
            17  C8x C     1.7878  -12.1432
            18  C8y C     6.0972  -12.2267
            19  C8x C     5.5442  -13.1468
            20  O2a O     3.7827   -9.3380
            21  C1y C     5.0250   -9.8183
            22  C1y C     5.5543  -10.7637
            23  C5x C     3.3848  -14.3585
            24  N1x N     4.4535  -14.3767
            25  C8x C     1.7627  -13.3843
            26  X   Cl    2.8417  -13.4095
            27  C8x C     1.2472  -12.4392
            28  C8x C     6.6290  -12.5410
            29  X   Cl    6.1133  -11.6062
            30  C8x C     6.0791  -13.4679
            31  C1y C     4.5530   -8.4292
            32  C1y C     5.5635  -10.1362
            33  O1a O     5.0409   -9.2013
            34  C1b C     6.0891  -11.0918
            35  N1x N     2.8498  -14.0339
            36  O5x O     3.3756  -14.9792
            37  C5x C     4.9977  -14.0738
            38  C8y C     1.2346  -13.0598
            39  C8y C     6.6199  -13.1616
            40  C1x C     4.5656   -7.8052
            41  O2x O     5.0846   -8.7469
            42  O1a O     6.1109   -9.8438
            43  O1a O     6.7097  -11.1078
            44  C1y C     2.3091  -14.3368
            45  C1y C     5.5293  -14.3949
            46  O5x O     5.0137  -13.4533
            47  C1y C     0.6938  -13.3661
            48  C1y C     7.1548  -13.4897
            49  C1z C     5.1096   -7.5093
            50  C1y C     5.6286   -8.4509
            51  C8y C     2.2932  -14.9573
            52  C5x C     1.7776  -14.0157
            53  N1x N     6.0734  -14.0921
            54  C1b C     4.9851  -14.6978
            55  C1y C     0.6847  -13.9902
            56  O2a O     0.1624  -13.0415
            57  C1y C     7.1456  -14.1103
            58  O1a O     7.7023  -13.1904
            59  C1y C     5.6412   -7.8270
            60  C1a C     4.6840   -7.0626
            61  N1a N     5.5631   -7.0803
            62  C1a C     6.1637   -8.7687
            63  C8x C     1.7490  -15.2568
            64  C8x C     2.8281  -15.2786
            65  N1x N     1.2334  -14.3186
            66  O5x O     1.3342  -13.5963
            67  C5x C     6.6015  -14.4132
            68  C5a C     4.9760  -15.3185
            69  C5x C     0.1405  -14.2931
            70  N1b N     7.6807  -14.4315
            71  O1a O     6.1886   -7.5310
            72  C8y C     1.7364  -15.8808
            73  C8x C     2.8155  -15.8992
            74  O5x O     6.5925  -15.0338
            75  N1a N     5.5110  -15.6397
            76  O5a O     4.4319  -15.6213
            77  N1x N     0.1315  -14.9137
            78  O5x O    -0.3909  -13.9685
            79  C5a C     8.2247  -14.1355
            80  C8y C     1.1891  -16.1733
            81  C8y C     2.2714  -16.2021
            82  C1y C     0.6665  -15.2350
            83  C1c C     8.7563  -14.4567
            84  O5a O     8.2407  -13.5151
            85  C8y C     0.6574  -15.8556
            86  C8y C     1.1799  -16.7973
            87  O1a O     2.2623  -16.8261
            88  C6a C    -0.3867  -15.8103
            89  C1b C     8.7471  -15.0773
            90  N1b N     9.3038  -14.1608
            91  C8x C     0.1133  -16.1585
            92  C8x C     0.6392  -17.1003
            93  O1a O     1.7148  -17.1220
            94  O6a O    -1.0073  -15.7978
            95  O6a O    -0.3958  -16.4310
            96  C1c C     8.2065  -15.3803
            97  C1a C     9.8388  -14.4819
            98  C8y C     0.1041  -16.7825
            99  C1a C     7.4518  -15.3512
            100 C1a C     8.1974  -16.0009
            101 O1a O    -0.4366  -17.0889
            102 C1y C     0.1676  -12.4136
            103 O2x O     0.7140  -12.1041
            104 C1y C     0.7191  -11.4762
            105 C1y C     0.1779  -11.1577
            106 C1z C    -0.3685  -11.4672
            107 C1x C    -0.3737  -12.0951
            108 C1a C     1.2655  -11.1667
            109 O1a O     0.1831  -10.5298
            110 C1a C    -0.9250  -11.7685
            111 N1a N    -0.8070  -11.0122
BOND        121
            1     6  11 1
            2     8  12 1
            3     9  13 1
            4     9  14 1
            5    10  15 1
            6    11  16 1
            7    11  17 2
            8    12  18 1
            9    12  19 2
            10   13  20 1 #Down
            11   13  21 1
            12   14  22 1
            13   15  23 1
            14   15  24 1 #Up
            15   16  25 2
            16   16  26 1
            17   17  27 1
            18   18  28 2
            19   18  29 1
            20   19  30 1
            21   31  20 1 #Up
            22   21  32 1
            23   21  33 1 #Up
            24   22  34 1 #Up
            25   23  35 1
            26   23  36 2
            27   24  37 1
            28   25  38 1
            29   28  39 1
            30   31  40 1
            31   31  41 1
            32   32  42 1 #Down
            33   34  43 1
            34   44  35 1 #Down
            35   37  45 1
            36   37  46 2
            37   38  47 1
            38   39  48 1
            39   40  49 1
            40   41  50 1
            41   44  51 1
            42   44  52 1
            43   45  53 1
            44   45  54 1 #Up
            45   47  55 1
            46   47  56 1 #Down
            47   48  57 1
            48   48  58 1 #Up
            49   49  59 1
            50   49  60 1 #Up
            51   49  61 1 #Down
            52   50  62 1 #Down
            53   51  63 1
            54   51  64 2
            55   52  65 1
            56   52  66 2
            57   53  67 1
            58   54  68 1
            59   55  69 1
            60   57  70 1 #Up
            61   59  71 1 #Up
            62   63  72 2
            63   64  73 1
            64   67  74 2
            65   68  75 1
            66   68  76 2
            67   69  77 1
            68   69  78 2
            69   70  79 1
            70   72  80 1
            71   72  81 1
            72   77  82 1
            73   79  83 1
            74   79  84 2
            75   80  85 2
            76   80  86 1
            77   81  87 1
            78   82  88 1 #Up
            79   83  89 1
            80   83  90 1 #Down
            81   85  91 1
            82   86  92 2
            83   86  93 1
            84   88  94 1
            85   88  95 2
            86   89  96 1
            87   90  97 1
            88   91  98 2
            89   96  99 1
            90   96 100 1
            91   98 101 1
            92    7  10 2
            93   22  32 1
            94   27  38 2
            95   30  39 2
            96   50  59 1
            97   55  65 1 #Down
            98   57  67 1
            99   73  81 2
            100  82  85 1
            101  92  98 1
            102 102  56 1 #Up
            103   1   2 1
            104   1   3 2
            105   1   4 1
            106   2   5 2
            107   2   6 1
            108 102 103 1
            109 103 104 1
            110 104 105 1
            111 105 106 1
            112 106 107 1
            113 107 102 1
            114   3   7 1
            115 104 108 1 #Down
            116   3   8 1
            117 105 109 1 #Up
            118   9   4 1 #Up
            119 106 110 1 #Up
            120   5  10 1
            121 106 111 1 #Down


entry: C12016
name: --- - A47934
formula: C58H44Cl3N7O21S
kcf:
ATOM        90
            1   C8x C     9.4671  -13.2664
            2   C8x C     9.1285  -13.8743
            3   C8y C     9.1100  -12.6692
            4   C8x C     8.4142  -12.6799
            5   C8y C     8.4328  -13.8850
            6   C8y C     8.0756  -13.2878
            7   O2a O     8.0942  -14.4929
            8   S4a S     7.9195  -15.1645
            9   O1d O     7.7469  -15.8340
            10  O3c O     8.5889  -15.3287
            11  O3c O     7.2500  -14.9960
            12  C1y C     0.5759  -12.0261
            13  O1a O     0.0526   -9.4013
            14  C8y C     3.6032   -8.8337
            15  C8x C     3.6068   -9.5379
            16  C8y C     4.2207   -9.8889
            17  C8x C     4.8267   -9.5316
            18  C8y C     4.8230   -8.8274
            19  C8y C     4.2134   -8.4806
            20  O1a O     4.2108   -7.7764
            21  O2x O     5.4308   -8.4718
            22  O2x O     2.9922   -8.4835
            23  C1y C     4.2254  -10.5930
            24  C8y C     6.0427   -8.8204
            25  C8y C     2.3835   -8.8375
            26  C8x C     6.0448   -9.5213
            27  C8x C     6.6566   -9.8699
            28  C8y C     7.2644   -9.5143
            29  C8x C     7.2604   -8.8101
            30  C8y C     6.6485   -8.4615
            31  C8x C     1.7745   -8.4872
            32  C8x C     1.1658   -8.8411
            33  C8y C     1.1680   -9.5453
            34  C8y C     2.3876   -9.5415
            35  C1y C     0.5593   -9.8993
            36  C1x C     7.8763   -9.8628
            37  C1y C     0.5581  -10.5995
            38  C1y C     7.8747  -10.5658
            39  C5x C     3.6179  -10.9492
            40  N1x N     4.8375  -10.9410
            41  N1x N     3.0057  -10.6011
            42  C1y C     2.3983  -10.9573
            43  C5x C     1.7861  -10.6093
            44  N1x N     1.1786  -10.9654
            45  C8x C     1.7814   -9.9051
            46  O5x O     1.3687  -10.2322
            47  C5x C     5.4450  -10.5849
            48  C1y C     6.0571  -10.9329
            49  N1x N     6.6646  -10.5768
            50  C5x C     7.2768  -10.9248
            51  O5x O     5.4403   -9.8807
            52  O5x O     3.6226  -11.6533
            53  C8y C     2.4030  -11.6614
            54  C8x C     1.7951  -12.0158
            55  C8y C     1.7998  -12.7200
            56  C8y C     3.0195  -12.7118
            57  C8x C     3.0148  -12.0077
            58  C8y C     2.4084  -13.0650
            59  N1x N     8.4871  -10.9133
            60  N1x N    -0.0373  -11.6770
            61  C5x C    -0.0502  -10.9463
            62  O5x O    -0.6853  -10.5848
            63  C8y C     1.1984  -13.0739
            64  C8y C     0.5802  -12.7288
            65  C8y C    -0.0175  -13.7996
            66  C8x C     0.6007  -14.1447
            67  C8y C     1.2087  -13.7818
            68  O1a O     1.8269  -14.1269
            69  O1a O    -0.6255  -14.1625
            70  O1a O     2.4113  -13.7645
            71  X   Cl    6.6426   -7.7574
            72  C6a C    -0.3627  -12.4006
            73  O6a O    -0.9719  -12.0535
            74  C8x C    -0.0253  -13.0814
            75  O6a O    -0.4197  -13.2236
            76  X   Cl    3.0038   -9.8880
            77  C8y C     6.0618  -11.6371
            78  C8x C     5.4544  -11.9932
            79  C8x C     6.6740  -11.9851
            80  C8y C     5.4591  -12.6973
            81  C8y C     6.6787  -12.6892
            82  C8x C     6.0712  -13.0454
            83  O1a O     4.8516  -13.0535
            84  O5x O     7.2851  -11.6289
            85  C1y C     9.1048  -11.9650
            86  X   Cl    3.6305  -13.0617
            87  C5x C     8.4792  -11.6125
            88  O5x O     7.8697  -11.9552
            89  N1a N     9.7115  -11.6075
            90  O2x O     7.2908  -13.3288
BOND        100
            1     3   4 1
            2     4   6 2
            3     2   5 2
            4     1   3 2
            5     5   6 1
            6     1   2 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10   24  26 2
            11   49  50 1
            12   38  50 1
            13   26  27 1
            14   47  51 2
            15   27  28 2
            16   39  52 2
            17   28  29 1
            18   42  53 1 #Down
            19   29  30 2
            20   30  24 1
            21   18  19 2
            22   19  14 1
            23   53  54 2
            24   54  55 1
            25   56  57 2
            26   57  53 1
            27   55  58 2
            28   56  58 1
            29   19  20 1
            30   38  59 1 #Up
            31   35  13 1 #Down
            32   55  63 1
            33   64  12 1
            34   25  31 2
            35   12  60 1
            36   60  61 1
            37   31  32 1
            38   37  61 1
            39   32  33 2
            40   61  62 2
            41   33  45 1
            42   45  34 2
            43   34  25 1
            44   33  35 1
            45   63  64 2
            46   64  74 1
            47   74  65 2
            48   65  66 1
            49   66  67 2
            50   67  63 1
            51   18  21 1
            52   67  68 1
            53   28  36 1
            54   65  69 1
            55   58  70 1
            56   35  37 1
            57   30  71 1
            58   14  22 1
            59   12  72 1 #Up
            60   36  38 1
            61   72  73 1
            62   23  39 1
            63   72  75 2
            64   16  23 1
            65   34  76 1
            66   23  40 1 #Up
            67   48  77 1
            68   77  78 2
            69   39  41 1
            70   77  79 1
            71   21  24 1
            72   78  80 1
            73   42  41 1
            74   79  81 2
            75   80  82 2
            76   81  82 1
            77   42  43 1
            78   80  83 1
            79   22  25 1
            80   50  84 2
            81   43  44 1
            82   37  44 1 #Down
            83   85   3 1
            84   14  15 2
            85   43  46 2
            86   15  16 1
            87   40  47 1
            88   16  17 2
            89   47  48 1
            90   17  18 1
            91   48  49 1
            92   56  86 1
            93    8  10 2
            94   59  87 1
            95    8  11 2
            96   87  88 2
            97   87  85 1
            98   85  89 1 #Down
            99   81  90 1
            100  90   6 1


entry: C12017
name: --- - MK826
formula: C21H23N3O7S2
kcf:
ATOM        33
            1   C8x C     7.1542   -3.9500
            2   C8y C     7.1542   -4.7750
            3   C8x C     7.8704   -5.1875
            4   C8x C     8.5824   -4.7750
            5   C8x C     8.5824   -3.9500
            6   C8y C     7.8704   -3.5375
            7   N1y N     0.8913   -5.1342
            8   C1y C     0.8913   -4.3066
            9   C2y C     1.6775   -5.3824
            10  C5x C     0.0637   -5.1376
            11  C1y C     0.0637   -4.3066
            12  C1y C     1.6740   -4.0549
            13  C2y C     2.1602   -4.7169
            14  C6a C     1.9361   -6.1686
            15  O5x O    -0.5329   -5.7204
            16  C1c C    -0.6570   -3.8928
            17  C1a C     1.8878   -3.2548
            18  S2a S     2.9878   -4.7169
            19  O6a O     2.7430   -6.3376
            20  O6a O     1.3844   -6.7824
            21  C1a C    -1.3742   -4.3031
            22  O1a O    -0.6639   -3.0617
            23  C1y C     3.6947   -5.1307
            24  N1x N     4.3844   -4.6859
            25  S2x S     3.9085   -5.9238
            26  C1y C     5.0189   -5.1997
            27  C1x C     4.7258   -5.9652
            28  C5a C     5.7292   -4.7824
            29  O5a O     5.7258   -3.9583
            30  N1b N     6.4461   -5.1907
            31  C6a C     7.8626   -2.7125
            32  O6a O     8.5731   -2.2932
            33  O6a O     7.1442   -2.3068
BOND        36
            1     2   3 1
            2     3   4 2
            3     7   8 1
            4     7   9 1
            5     7  10 1
            6     8  11 1
            7     8  12 1
            8     9  13 2
            9     9  14 1
            10   10  15 2
            11   11  16 1
            12   12  17 1
            13   13  18 1
            14   14  19 1
            15   14  20 2
            16   16  21 1
            17   16  22 1
            18   23  18 1
            19   23  24 1
            20   23  25 1
            21   24  26 1
            22   25  27 1
            23   26  28 1
            24   28  29 2
            25   10  11 1
            26   12  13 1
            27   26  27 1
            28    4   5 1
            29   28  30 1
            30   30   2 1
            31    5   6 2
            32    6  31 1
            33    6   1 1
            34   31  32 1
            35   31  33 2
            36    1   2 2


entry: C12018
name: --- - SM-17466
formula: C20H21N4O5S2
kcf:
ATOM        31
            1   C8x C     6.1833  -11.1334
            2   C8y C     6.1833  -11.9584
            3   C8x C     6.8995  -12.3709
            4   C8x C     7.6115  -11.9584
            5   N5y N     7.6115  -11.1334 #+
            6   C8x C     6.8995  -10.7209
            7   N1y N     1.3454  -12.3134
            8   C1y C     1.3454  -11.4858
            9   C2y C     2.1316  -12.5616
            10  C5x C     0.5178  -12.3168
            11  C1y C     0.5178  -11.4858
            12  C1y C     2.1281  -11.2341
            13  C2y C     2.6143  -11.8961
            14  C6a C     2.3902  -13.3478
            15  O5x O    -0.0788  -12.8996
            16  C1c C    -0.2029  -11.0720
            17  C1a C     2.3419  -10.4340
            18  S2a S     3.4419  -11.8961
            19  O6a O     3.1971  -13.5168
            20  O6a O     1.8385  -13.9616
            21  C1a C    -0.9201  -11.4823
            22  O1a O    -0.2098  -10.2409
            23  C8y C     4.1488  -12.3099
            24  N5x N     4.8385  -11.8651
            25  S2x S     4.3626  -13.1030
            26  C8y C     5.4730  -12.3789
            27  C8x C     5.1799  -13.1444
            28  C1b C     8.3263  -10.7214
            29  C5a C     9.0404  -11.1344
            30  N1a N     9.7552  -10.7225
            31  O5a O     9.0398  -11.9594
BOND        34
            1     6   1 2
            2     1   2 1
            3     7   8 1
            4     7   9 1
            5     7  10 1
            6     8  11 1
            7     8  12 1
            8     9  13 2
            9     9  14 1
            10   10  15 2
            11   11  16 1
            12   12  17 1
            13   13  18 1
            14   14  19 1
            15   14  20 2
            16   16  21 1
            17   16  22 1
            18   23  18 1
            19   23  24 2
            20   23  25 1
            21   24  26 1
            22   25  27 1
            23   26   2 1
            24   10  11 1
            25   12  13 1
            26   26  27 2
            27    2   3 2
            28    5  28 1
            29    3   4 1
            30   28  29 1
            31    4   5 2
            32   29  30 1
            33    5   6 1
            34   29  31 2


entry: C12019
name: --- - 2-(Biaryl)carbapenems
formula: C21H19NO4
kcf:
ATOM        26
            1   N1y N     2.4371  -12.3134
            2   C1y C     2.4371  -11.4858
            3   C2y C     3.2233  -12.5616
            4   C5x C     1.6095  -12.3168
            5   C1y C     1.6095  -11.4858
            6   C1x C     3.2198  -11.2341
            7   C2y C     3.7060  -11.8961
            8   C6a C     3.4819  -13.3478
            9   O5x O     1.0129  -12.8996
            10  C1c C     0.8888  -11.0720
            11  C8y C     4.5336  -11.8961
            12  O6a O     4.2888  -13.5168
            13  O6a O     2.9302  -13.9616
            14  C1a C     0.1716  -11.4823
            15  O1a O     0.8819  -10.2409
            16  C8x C     4.9470  -12.6127
            17  C8x C     5.7746  -12.6127
            18  C8y C     6.1884  -11.8960
            19  C8x C     5.7746  -11.1793
            20  C8x C     4.9470  -11.1793
            21  C8y C     7.0125  -11.8958
            22  C8x C     7.4246  -12.6094
            23  C8x C     8.2487  -12.6093
            24  C8x C     8.6606  -11.8955
            25  C8x C     8.2485  -11.1819
            26  C8x C     7.4244  -11.1821
BOND        29
            1     8  12 1
            2     8  13 2
            3    10  14 1
            4    10  15 1
            5     4   5 1
            6     6   7 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    2   5 1
            11   11  16 2
            12   16  17 1
            13   17  18 2
            14   18  19 1
            15   19  20 2
            16   20  11 1
            17    2   6 1
            18   18  21 1
            19    3   7 2
            20    3   8 1
            21    4   9 2
            22    5  10 1
            23    7  11 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  21 1


entry: C12020
name: --- - Cethromycin - ABT-773 - A-195773 - Abbott-195773
formula: C42H59N3O10
kcf:
ATOM        55
            1   C1y C    30.6260  -16.9027
            2   O2a O    29.4748  -16.2153
            3   C5x C    23.6186  -14.2258
            4   C1x C    25.8923  -14.2513
            5   C1y C    24.7884  -13.5660
            6   C1y C    23.6039  -15.5640
            7   C1z C    25.9157  -15.5893
            8   C1y C    27.1137  -17.6046
            9   C1y C    27.0628  -16.2697
            10  C1y C    23.5803  -18.2402
            11  O7x O    23.5786  -19.5734
            12  C7x C    24.7335  -20.2381
            13  C1y C    25.8833  -19.5763
            14  C5x C    25.8851  -18.2431
            15  O7x O    24.7319  -21.5765
            16  O5x O    22.5554  -13.4508
            17  C1z C    22.3328  -17.5601
            18  C1y C    22.3492  -16.2219
            19  N1x N    21.0367  -15.7950
            20  C7x C    20.2343  -16.8694
            21  O7x O    21.0103  -17.9558
            22  O7x O    18.8961  -16.8528
            23  O5x O    24.7397  -17.5570
            24  C1a C    24.8048  -12.2276
            25  C1a C    20.9958  -13.9002
            26  C1a C    21.8470  -18.8502
            27  C1b C    22.6576  -19.0347
            28  C1a C    22.6979  -20.3725
            29  O2a O    26.6746  -14.4540
            30  C1b C    26.6585  -13.1117
            31  C2b C    27.8105  -12.4251
            32  C2b C    28.9784  -13.0839
            33  C8y C    30.1301  -12.3974
            34  C8x C    31.2912  -13.0561
            35  C8x C    30.0888  -11.0593
            36  N5x N    31.3039  -10.3797
            37  C8y C    32.4017  -11.0316
            38  C8y C    32.4432  -12.3695
            39  C8x C    33.5989  -13.0699
            40  C8x C    34.8508  -12.4193
            41  C8x C    34.8817  -11.0814
            42  C8x C    33.6562  -10.3810
            43  C1a C    27.5588  -15.1719
            44  C1a C    27.0534  -20.2539
            45  C1a C    28.1996  -18.2984
            46  O2x O    30.6760  -18.2621
            47  C1y C    31.7661  -18.9549
            48  C1x C    33.0139  -18.2966
            49  C1y C    33.0363  -16.9373
            50  C1y C    31.8062  -16.2445
            51  C1a C    31.7311  -20.2885
            52  N1c N    34.1639  -16.2300
            53  O1a O    31.8264  -14.8848
            54  C1a C    35.3289  -16.8874
            55  C1a C    34.1504  -14.8841
BOND        59
            1     3  16 2
            2    14   8 1
            3     8   9 1
            4     9   7 1
            5     5   3 1
            6    17  18 1
            7    18  19 1 #Down
            8    19  20 1
            9    17  21 1 #Up
            10    6  18 1
            11   20  22 2
            12   17  10 1
            13   14  23 2
            14    3   6 1
            15    9   2 1 #Down
            16    6  25 1 #Down
            17   10  11 1
            18   11  12 1
            19   12  13 1
            20   13  14 1
            21    7   4 1
            22   21  20 1
            23   12  15 2
            24   17  26 1 #Down
            25    5  24 1 #Down
            26   10  27 1 #Up
            27    4   5 1
            28   27  28 1
            29    7  29 1 #Down
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   33  35 1
            36   35  36 2
            37    1   2 1 #Up
            38   36  37 1
            39   37  38 2
            40   38  34 1
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46    7  43 1 #Up
            47   13  44 1 #Up
            48    8  45 1 #Up
            49    1  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54    1  50 1
            55   47  51 1 #Up
            56   49  52 1 #Up
            57   50  53 1 #Down
            58   52  54 1
            59   52  55 1


entry: C12021
name: --- - Alanylphosphate - D-Alanyl-phosphate
formula: C3H8NO5P
kcf:
ATOM        10
            1   C1c C    -1.1792   -0.6333
            2   C7a C    -0.4667   -0.2208
            3   O7a O     0.2458   -0.6292
            4   N1a N    -1.8941   -0.2217
            5   O7a O    -0.4685    0.6042
            6   P1b P     1.0708   -0.6292
            7   O1c O     1.8958   -0.6292
            8   O1c O     1.0667   -1.4542
            9   O3b O     1.0667    0.1958
            10  C1a C    -1.1833   -1.4583
BOND        9
            1     2   3 1
            2     3   6 1
            3     1   2 1
            4     6   7 1
            5     1   4 1
            6     6   8 1
            7     6   9 2
            8     2   5 2
            9     1  10 1 #Up


entry: C12022
name: --- - Phosphophosphinate
formula: C6H15NO7P2
kcf:
ATOM        16
            1   N1a N    -1.7208   -2.7083
            2   C1c C    -1.0083   -3.1208
            3   P1a P    -0.2958   -2.7083
            4   C1b C     0.4167   -3.1208
            5   C1c C     1.1292   -2.7083
            6   C6a C     1.8417   -3.1208
            7   O6a O     2.5542   -2.7083
            8   C1a C    -1.0083   -3.9458
            9   C1a C     1.1292   -1.8833
            10  O6a O     1.8417   -3.9458
            11  P1b P    -0.3042   -1.0583
            12  O3b O     0.5208   -1.0583
            13  O1c O    -1.1292   -1.0542
            14  O2c O    -0.3000   -1.8833
            15  O3b O    -0.3000   -3.5333
            16  O1c O    -0.3083   -0.2333
BOND        15
            1     5   9 1 #Down
            2     4   5 1
            3     6  10 2
            4     2   3 1
            5     5   6 1
            6    11  12 2
            7     1   2 1
            8    11  13 1
            9     6   7 1
            10   14  11 1
            11    3  14 1
            12    3   4 1
            13    3  15 2
            14    2   8 1 #Up
            15   11  16 1


entry: C12023
formula: C25H35N3O
name:
--- 
- Undecylprodigiosin
- 2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5- undecyl-1H-pyrrole

kcf:
ATOM        29
            1   C8y C     4.6861   -8.5156
            2   C8y C     3.3500   -8.5208
            3   N4x N     4.0184   -9.0046
            4   C8x C     4.4267   -7.7299
            5   C8x C     3.6016   -7.7351
            6   C2b C     2.6339   -8.9365
            7   C2y C     1.9195   -8.5240
            8   C2y C     0.5833   -8.5292
            9   N2x N     1.2518   -9.0129
            10  C2y C     1.6600   -7.7382
            11  C2x C     0.8350   -7.7435
            12  N4x N    -0.9083   -9.0125
            13  C8y C    -0.2390   -8.5300
            14  C8x C    -0.4958   -7.7417
            15  C8x C    -1.3208   -7.7417
            16  C8x C    -1.5776   -8.5300
            17  C1b C     5.3958   -8.9208
            18  C1b C     6.1083   -8.5083
            19  C1b C     6.8208   -8.9167
            20  C1b C     7.5333   -8.5042
            21  C1b C     8.2458   -8.9125
            22  C1b C     8.9583   -8.5000
            23  C1b C     9.6708   -8.9083
            24  C1b C    10.3833   -8.4958
            25  C1b C    11.0958   -8.9042
            26  C1b C    11.8083   -8.4917
            27  C1a C    12.5233   -8.9033
            28  O2a O     2.1412   -7.0681
            29  C1a C     2.1333   -6.2417
BOND        31
            1    12  13 1
            2    13  14 2
            3    14  15 1
            4    16  12 1
            5    13   8 1
            6     2   6 1
            7     4   5 1
            8     1  17 1
            9     5   2 2
            10   17  18 1
            11    8   9 2
            12   18  19 1
            13    9   7 1
            14   19  20 1
            15    7  10 1
            16   20  21 1
            17   10  11 2
            18   21  22 1
            19   11   8 1
            20   22  23 1
            21   15  16 2
            22   23  24 1
            23   24  25 1
            24    2   3 1
            25   25  26 1
            26    6   7 2
            27   26  27 1
            28    3   1 1
            29   10  28 1
            30    1   4 2
            31   28  29 1


entry: C12024
name: --- - Calcium-dependent antibiotic - CDA
formula: C67H80N14O26
kcf:
ATOM        107
            1   C5x C    19.8667  -17.0084
            2   C1y C    20.5792  -17.4209
            3   N1x N    21.2917  -17.0084
            4   C1y C    22.7167  -17.0084
            5   N1x N    23.4292  -17.4209
            6   C1y C    17.5584  -12.2459
            7   C5x C    18.2709  -11.8334
            8   N1x N    18.9834  -12.2417
            9   C1y C    19.6959  -11.8292
            10  C5x C    20.4084  -12.2376
            11  N1x N    21.1209  -11.8251
            12  C1y C    21.8334  -12.2334
            13  C5x C    22.5459  -11.8209
            14  O5x O    18.2691  -11.0084
            15  O5x O    22.5441  -10.9959
            16  N1x N    23.2610  -12.2322
            17  N1x N    17.5594  -13.0709
            18  C5x C    16.8454  -13.4843
            19  C1y C    16.8375  -14.3084
            20  C1y C    17.5480  -14.7277
            21  N1b N    16.1192  -14.7141
            22  O7x O    17.5402  -15.5526
            23  C1a C    18.2664  -14.3220
            24  C7x C    18.2507  -15.9719
            25  C1y C    18.2459  -16.7959
            26  O7x O    18.9683  -15.5649
            27  C5a C    15.4084  -14.2959
            28  C1c C    14.6917  -14.7001
            29  N1b N    13.9834  -14.2834
            30  C5a C    13.2667  -14.6876
            31  C1b C    11.1334  -14.2584
            32  C1b C    10.4167  -14.6626
            33  C1a C     9.7084  -14.2459
            34  O5a O    15.4159  -13.4709
            35  C1b C    14.6842  -15.5250
            36  O1a O    13.9660  -15.9310
            37  O5a O    13.2592  -15.5125
            38  C1y C    11.8417  -14.6751
            39  C1y C    12.5584  -14.2709
            40  O2x O    11.8458  -13.8541
            41  C1y C    24.0834  -12.2292
            42  N1x N    19.0417  -17.0084
            43  O5x O    20.0807  -16.2116
            44  C1c C    20.5750  -18.2459
            45  C1a C    19.8585  -18.6548
            46  C1b C    21.2874  -18.6620
            47  C6a C    21.2792  -19.4834
            48  O6a O    20.5606  -19.8887
            49  O6a O    21.9895  -19.9030
            50  O5x O    22.0042  -18.2459
            51  C1c C    22.7167  -16.1834
            52  C5a C    22.0022  -15.7709
            53  C5x C    24.1442  -17.0093
            54  C1x C    24.1375  -16.1834
            55  C5x C    24.6667  -12.8126
            56  N1x N    24.0792  -13.3959
            57  C1y C    24.0750  -14.2209
            58  C5x C    24.7459  -14.7584
            59  N1x N    24.7417  -15.5834
            60  C8y C    24.3977  -11.4665
            61  O5x O    25.4917  -12.8126
            62  O5x O    25.4905  -14.4032
            63  O5x O    24.8600  -17.4193
            64  C1b C    17.4459  -17.0084
            65  C8x C    17.9166  -18.5178
            66  C8y C    17.4399  -17.8373
            67  N4x N    17.4200  -19.1798
            68  O5x O    16.1326  -13.0688
            69  O5x O    20.4102  -13.0626
            70  C1b C    21.8352  -13.0584
            71  C1b C    23.3304  -14.5761
            72  C6a C    22.7417  -13.9876
            73  O6a O    21.9448  -14.2012
            74  O6a O    22.9551  -13.1906
            75  C8y C    16.6356  -18.9114
            76  C8y C    16.6500  -18.0857
            77  C8x C    15.9421  -17.6604
            78  C8x C    15.2199  -18.0608
            79  C8x C    15.2055  -18.8864
            80  C8x C    15.9133  -19.3117
            81  C8x C    25.2115  -11.3599
            82  C8x C    25.5258  -10.5971
            83  C8y C    25.0224   -9.9435
            84  C8x C    24.2047  -10.0527
            85  C8x C    23.8903  -10.8154
            86  O1a O    25.3368   -9.1807
            87  C6a C    21.2459  -13.6376
            88  O6a O    20.4209  -13.6334
            89  O6a O    21.2417  -14.4626
            90  O5a O    22.0022  -14.9459
            91  N1a N    21.2878  -16.1834
            92  C1b C    19.6941  -11.0042
            93  C6a C    20.4076  -10.5902
            94  O6a O    21.1230  -11.0011
            95  O6a O    20.4058   -9.7652
            96  C8x C    17.3292  -10.3417
            97  N4x N    16.8469   -9.6652
            98  C8y C    16.8380  -11.0078
            99  C1b C    16.8434  -11.8343
            100 C8y C    16.0514  -10.7458
            101 C8y C    16.0598   -9.9213
            102 C8x C    15.3499   -9.5017
            103 C8x C    14.6316   -9.9068
            104 C8x C    14.6232  -10.7314
            105 C8x C    15.3332  -11.1509
            106 C5x C    22.0000  -17.4167
            107 O1a O    23.4312  -15.7709
BOND        113
            1    13  15 2
            2    41  55 1
            3    28  29 1
            4    55  56 1
            5    56  57 1
            6    29  30 1
            7    57  58 1
            8    30  39 1
            9    58  59 1
            10   54  59 1
            11   13  16 1
            12   41  60 1 #Down
            13   38  31 1
            14   55  61 2
            15    8   9 1
            16   58  62 2
            17   31  32 1
            18   53  63 2
            19    6  17 1
            20   25  64 1 #Up
            21   32  33 1
            22    4   5 1
            23   27  34 2
            24   65  66 2
            25   67  65 1
            26   76  66 1
            27   75  67 1
            28   64  66 1
            29   17  18 1
            30   18  68 2
            31   28  35 1 #Down
            32   10  69 2
            33    9  10 1
            34   12  70 1 #Down
            35   35  36 1
            36   57  71 1 #Down
            37    2   3 1
            38   71  72 1
            39   30  37 2
            40   72  73 2
            41   19  20 1
            42   72  74 1
            43   10  11 1
            44   19  21 1
            45   38  39 1
            46   38  40 1
            47   40  39 1
            48    3 106 1
            49   75  76 2
            50   76  77 1
            51   77  78 2
            52   78  79 1
            53   79  80 2
            54   80  75 1
            55   16  41 1
            56   20  22 1
            57   25  42 1
            58   42   1 1
            59   11  12 1
            60   60  81 2
            61   81  82 1
            62   82  83 2
            63   83  84 1
            64   84  85 2
            65   85  60 1
            66    1  43 2
            67   83  86 1
            68   20  23 1
            69   70  87 1
            70    2  44 1 #Up
            71   87  88 2
            72    6   7 1
            73   87  89 1
            74   44  45 1
            75   52  90 2
            76   22  24 1
            77   52  91 1
            78   44  46 1
            79   12  13 1
            80   92  93 1
            81   46  47 1
            82   93  94 2
            83   24  25 1
            84   93  95 1
            85    9  92 1 #Up
            86   47  48 1
            87    1   2 1
            88   47  49 2
            89   96  97 1
            90   98  96 2
            91  101  97 1
            92  100  98 1
            93   24  26 2
            94   99  98 1
            95  106  50 2
            96    7  14 2
            97    4  51 1
            98   21  27 1
            99   51  52 1
            100   7   8 1
            101 100 101 2
            102 101 102 1
            103 102 103 2
            104 103 104 1
            105 104 105 2
            106 105 100 1
            107   6  99 1 #Down
            108  19  18 1 #Down
            109   5  53 1
            110   4 106 1 #Up
            111  27  28 1
            112  51 107 1 #Up
            113  53  54 1


entry: C12025
name: --- - 2,6-Diamino-7-hydroxy-azelaic acid
formula: C9H18N2O5
kcf:
ATOM        16
            1   C6a C     7.2417   -7.7250
            2   C1b C     7.9542   -8.1333
            3   C1c C     8.6667   -7.7208
            4   C1c C     9.3792   -8.1292
            5   C1b C    10.0917   -7.7167
            6   C1b C    10.8042   -8.1250
            7   C1b C    11.5167   -7.7125
            8   C1c C    12.2292   -8.1208
            9   O6a O     7.2399   -6.9000
            10  O1a O     8.6649   -6.8958
            11  N1a N     9.3810   -8.9542
            12  C6a C    12.9423   -7.7061
            13  N1a N    12.2318   -8.9458
            14  O6a O    12.9397   -6.8811
            15  O6a O    13.6581   -8.1163
            16  O6a O     6.5283   -8.1394
BOND        15
            1     1   9 2
            2     4   5 1
            3     3  10 1
            4     2   3 1
            5     4  11 1
            6     5   6 1
            7     8  12 1
            8     1   2 1
            9     8  13 1
            10    6   7 1
            11   12  14 2
            12    3   4 1
            13   12  15 1
            14    7   8 1
            15    1  16 1


entry: C12026
name: --- - 3,5-Dihydroxy-phenylglycine - L-3,5-Dihydroxyphenylglycine
formula: C8H9NO4
kcf:
ATOM        13
            1   C1c C    16.9460  -16.0019
            2   C6a C    16.1983  -15.5686
            3   C8y C    17.6939  -15.5686
            4   O6a O    16.1983  -14.7061
            5   O6a O    15.4463  -16.0019
            6   N1a N    16.9502  -16.8686
            7   C8x C    17.6973  -14.7836
            8   C8x C    18.3643  -15.9688
            9   C8y C    18.3781  -14.3945
            10  C8y C    19.0736  -15.6487
            11  C8x C    19.0598  -14.7974
            12  O1a O    18.3849  -13.6065
            13  O1a O    19.8033  -16.1119
BOND        13
            1     2   4 2
            2     2   5 1
            3     1   3 1
            4     3   7 1
            5     3   8 2
            6     7   9 2
            7     8  10 1
            8     9  11 1
            9    10  11 2
            10    1   6 1 #Down
            11    9  12 1
            12    1   2 1
            13   10  13 1


entry: C12027
name: --- - 2-Amino-9,10-epoxy-8-oxodecanoic acid
formula: C10H17NO4
kcf:
ATOM        15
            1   C1x C    22.5584  -14.7625
            2   C1y C    21.7292  -14.7625
            3   O2x O    22.1458  -14.0417
            4   C5a C    21.0125  -15.1708
            5   C1b C    20.2959  -14.7583
            6   C1b C    19.5792  -15.1666
            7   C1b C    18.8625  -14.7541
            8   C1b C    18.1459  -15.1625
            9   C1b C    17.4292  -14.7500
            10  C1c C    16.7125  -15.1583
            11  C6a C    16.0000  -14.7458
            12  O6a O    15.2834  -15.1541
            13  O6a O    16.0018  -13.9167
            14  N1a N    16.7107  -15.9875
            15  O5a O    21.0107  -16.0000
BOND        15
            1     7   8 1
            2     2   4 1
            3     8   9 1
            4     1   2 1
            5     9  10 1
            6     4   5 1
            7    10  11 1
            8     1   3 1
            9    11  12 1
            10    5   6 1
            11   11  13 2
            12    3   2 1
            13   10  14 1 #Down
            14    6   7 1
            15    4  15 2


entry: C12029
name: --- - (E)-2-Butenyl-4-methyl-threonine - 2-Butenyl-4-methylthreonine
formula: C9H17NO3
kcf:
ATOM        13
            1   C1a C    14.3792   -9.8000
            2   C2b C    13.6626   -9.3875
            3   C2b C    12.9459   -9.7958
            4   C1b C    12.2292   -9.3833
            5   C1c C    11.5126   -9.7917
            6   C1c C    10.7959   -9.3792
            7   C1c C    10.0792   -9.7875
            8   C6a C     9.3667   -9.3750
            9   O6a O     8.6501   -9.7833
            10  O6a O     9.3685   -8.5459
            11  N1a N    10.0774  -10.6167
            12  O1a O    10.7977   -8.5542
            13  C1a C    11.5108  -10.6167
BOND        12
            1     5   6 1
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     8   9 1
            6     2   3 2
            7     8  10 2
            8     7  11 1 #Down
            9     3   4 1
            10    6  12 1 #Down
            11    4   5 1
            12    5  13 1 #Up


entry: C12030
name: --- - Mycosubtilin
formula: C37H51N12O14R
comment: R=fatty acid
kcf:
ATOM        64
            1   O5x O     2.0000  -15.5958
            2   C5x C     2.6912  -15.1958
            3   C1y C     3.6407  -15.5583
            4   C1b C     3.5616  -16.4083
            5   O1a O     2.9537  -16.8124
            6   C5x C     5.0583  -15.3958
            7   C1y C     1.5666  -11.3874
            8   C1x C     2.2541  -10.9958
            9   C5x C     2.9458  -11.3916
            10  N1x N     3.6333  -10.9958
            11  O5x O     2.9565  -12.0541
            12  N1x N     1.5565  -12.6999
            13  C1y C     3.6292  -10.2000
            14  C5x C     4.3123   -9.7964
            15  N1x N     5.0039  -10.1969
            16  C1y C     5.6955   -9.7933
            17  C1b C     3.0834   -9.6161
            18  C5x C     6.3870  -10.1897
            19  N1x N     6.3912  -10.9855
            20  O5x O     7.0744   -9.7861
            21  C1b C     5.6913   -8.9934
            22  C8y C     6.3787   -8.5939
            23  C1y C     7.0827  -11.3777
            24  C5x C     7.0958  -12.2125
            25  C1b C     7.7773  -10.9834
            26  C5a C     8.4659  -11.3808
            27  N1a N     9.1562  -10.9865
            28  O5x O     6.2900  -12.4933
            29  N1x N     7.5273  -12.8442
            30  C1y C     7.0779  -13.6566
            31  C5x C     6.4333  -13.8583
            32  N1y N     6.4167  -14.7874
            33  C1b C     7.8509  -14.0971
            34  N1x N     4.3263  -14.9047
            35  O5x O     5.6657  -13.4106
            36  N1x N     2.4042  -14.2791
            37  C1y C     1.5917  -14.2750
            38  C5x C     1.1125  -13.4250
            39  O5x O     0.2167  -13.4250
            40  O5x O     5.0579  -16.1612
            41  O5x O     4.3124   -8.9964
            42  O5a O     8.4641  -12.1725
            43  C5a C     2.2701   -9.6171
            44  N1a N     1.7852   -9.1321
            45  O5a O     1.9043  -10.3074
            46  C8x C     7.0646   -8.9910
            47  C8x C     7.7520   -8.5916
            48  C8y C     7.7535   -7.7973
            49  C8x C     7.0635   -7.4024
            50  C8x C     6.3761   -7.8018
            51  O1a O     8.4416   -7.3950
            52  C1b C     8.5778  -13.7360
            53  C5a C     9.3496  -14.1410
            54  O5a O    10.1973  -13.7341
            55  N1a N     9.3903  -14.8278
            56  C1x C     7.1662  -15.3252
            57  C1x C     6.9984  -16.0759
            58  C1x C     6.1527  -16.0800
            59  C1y C     5.8328  -15.4099
            60  R   R     0.8763  -10.9818
            61  C1b C     1.1737  -14.9863
            62  C5a C     0.3488  -14.9800
            63  N1a N    -0.0692  -15.6913
            64  O5a O    -0.0583  -14.2624
BOND        66
            1    31  35 2
            2    13  17 1 #Up
            3     3   4 1 #Down
            4     3  34 1
            5     2  36 1
            6    37  38 1
            7    38  12 1
            8    37  36 1
            9    16  18 1
            10    4   5 1
            11   18  19 1
            12   38  39 2
            13   18  20 2
            14    6  40 2
            15   14  41 2
            16   16  21 1 #Down
            17   21  22 1
            18   26  42 2
            19    7   8 1
            20   17  43 1
            21   19  23 1
            22   43  44 1
            23    8   9 1
            24   43  45 2
            25   23  24 1
            26   23  25 1 #Down
            27    9  10 1
            28   25  26 1
            29   26  27 1
            30   22  46 2
            31   46  47 1
            32   47  48 2
            33   48  49 1
            34   49  50 2
            35   50  22 1
            36    9  11 2
            37   48  51 1
            38   24  28 2
            39   33  52 1
            40    1   2 2
            41   52  53 1
            42   24  29 1
            43   53  54 2
            44    7  12 1
            45   53  55 1
            46   29  30 1
            47   30  31 1
            48   10  13 1
            49   31  32 1
            50   32  56 1
            51   56  57 1
            52   57  58 1
            53   59  58 1
            54   59  32 1
            55   59   6 1
            56   30  33 1 #Up
            57    7  60 1
            58   13  14 1
            59   37  61 1 #Up
            60   14  15 1
            61   61  62 1
            62    6  34 1
            63   62  63 1
            64    2   3 1
            65   62  64 2
            66   15  16 1


entry: C12032
name: --- - Clorobiocin - Chlorobiocin
formula: C35H37ClN2O11
kcf:
ATOM        49
            1   N1b N     7.4513  -11.6506
            2   C5a C     8.1030  -11.2748
            3   C8y C     8.7513  -11.6506
            4   O5a O     8.1030  -10.5265
            5   C8x C     8.7547  -12.4023
            6   C8x C     9.3961  -11.2782
            7   C8y C     9.3995  -12.7782
            8   C8x C    10.0478  -11.6472
            9   C8y C    10.0513  -12.3989
            10  C1b C     9.3995  -13.5299
            11  O1a O    10.6995  -12.7713
            12  C2b C    10.0513  -13.9058
            13  C2c C    10.0513  -14.6541
            14  C1a C    10.6995  -15.0299
            15  C1a C     9.3995  -15.0299
            16  C8y C     6.8000  -11.2741
            17  C8x C     1.2950  -14.3120
            18  C8y C     1.5518  -13.5279
            19  N4x N     0.8825  -13.0412
            20  C8y C     0.2133  -13.5279
            21  C8x C     0.4700  -14.3120
            22  C8y C     5.4724  -10.5121
            23  C8y C     5.4724  -11.2707
            24  C8y C     4.8172  -10.1362
            25  O7x O     6.1310  -10.1259
            26  C8y C     6.1345  -11.6500
            27  C8x C     4.8172  -11.6534
            28  C8y C     4.1655  -10.5121
            29  C8y C     6.7931  -10.5052
            30  O1a O     6.1345  -12.4017
            31  C8x C     4.1655  -11.2707
            32  O2a O     3.5172  -10.1397
            33  O7x O     7.4414  -10.1293
            34  C1y C     2.8690  -10.5155
            35  C1y C     2.8690  -11.2741
            36  O2x O     2.2103  -10.1397
            37  C1y C     2.2103  -11.6569
            38  O1a O     3.5207  -11.6466
            39  C1z C     1.5621  -10.5155
            40  C1y C     1.5621  -11.2741
            41  O7a O     2.2103  -12.4086
            42  C1a C     1.1138   -9.7362
            43  C1a C     0.7862  -10.6672
            44  O2a O     0.9103  -11.6466
            45  C1a C     0.1448  -11.6500
            46  X   Cl    4.8163   -9.3808
            47  C7a C     2.2041  -13.1583
            48  O7a O     2.8504  -13.5385
            49  C1a C    -0.5717  -13.2740
BOND        53
            1    12  13 2
            2    13  14 1
            3    13  15 1
            4     8   9 2
            5     1  16 1
            6     1   2 1
            7     2   3 1
            8     2   4 2
            9     3   5 1
            10    3   6 2
            11   17  18 2
            12   18  19 1
            13   19  20 1
            14   20  21 2
            15   21  17 1
            16    5   7 2
            17    6   8 1
            18   22  23 2
            19   22  24 1
            20   22  25 1
            21   23  26 1
            22   23  27 1
            23   24  28 2
            24   25  29 1
            25   26  16 2
            26   26  30 1
            27   27  31 2
            28   28  32 1
            29   29  33 2
            30   34  32 1 #Up
            31   34  35 1
            32   34  36 1
            33   35  37 1
            34   35  38 1 #Down
            35   36  39 1
            36   37  40 1
            37   37  41 1 #Down
            38   39  42 1
            39   39  43 1
            40   40  44 1 #Up
            41   44  45 1
            42   28  31 1
            43   29  16 1
            44   39  40 1
            45    7   9 1
            46   24  46 1
            47    7  10 1
            48   41  47 1
            49   47  18 1
            50    9  11 1
            51   47  48 2
            52   10  12 1
            53   20  49 1


entry: C12033
name: --- - p-Aminophenylalanine
formula: C9H12N2O2
kcf:
ATOM        13
            1   C8y C    19.4227  -15.7892
            2   N1a N    20.1400  -16.1996
            3   C8x C    18.7055  -16.1996
            4   C8x C    19.4227  -14.9582
            5   C8x C    17.9848  -15.7892
            6   C8x C    18.7055  -14.5410
            7   C8y C    17.9883  -14.9651
            8   C1b C    17.2710  -14.5479
            9   C1c C    16.5538  -14.9651
            10  C6a C    15.8331  -14.5479
            11  N1a N    16.5538  -15.7927
            12  O6a O    15.1193  -14.9651
            13  O6a O    15.8331  -13.7168
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2
            13    6   7 1


entry: C12034
name: --- - Chlorobiphenyl-chloroeremomycin - LY333328 - Oritavancin
formula: C86H97Cl3N10O26
kcf:
ATOM        125
            1   C8y C     3.7677  -12.7021
            2   C8y C     3.2280  -13.0092
            3   C8y C     4.3039  -13.0122
            4   O2a O     3.7681  -12.0814
            5   C8x C     3.2277  -13.6334
            6   O2x O     2.6953  -12.6991
            7   C8x C     4.3036  -13.6329
            8   O2x O     4.8470  -12.7120
            9   C1y C     4.2799  -11.2638
            10  C8y C     3.7672  -13.9469
            11  C8y C     2.1521  -13.0062
            12  C8y C     5.3866  -13.0221
            13  C1y C     4.2836  -10.6397
            14  O2x O     4.8193  -11.5773
            15  C1y C     3.7807  -14.5780
            16  C8y C     2.1484  -13.6269
            17  C8x C     1.6160  -12.6961
            18  C8y C     5.9263  -12.7185
            19  C8x C     5.3863  -13.6463
            20  O2a O     3.5710   -9.8629
            21  C1y C     4.8200  -10.3256
            22  C1y C     5.3626  -11.2633
            23  C5x C     3.2443  -14.8886
            24  N1x N     4.3132  -14.8916
            25  C8x C     1.6086  -13.9375
            26  X   Cl    2.6879  -13.9474
            27  C8x C     1.0797  -12.9998
            28  C8x C     6.4625  -13.0252
            29  X   Cl    5.9335  -12.0978
            30  C8x C     5.9257  -13.9599
            31  C1y C     4.3283   -8.9433
            32  C1y C     5.3630  -10.6357
            33  O1a O     4.8271   -9.7084
            34  C1b C     5.9021  -11.5838
            35  N1x N     2.7048  -14.5716
            36  O5x O     3.2440  -15.5093
            37  C5x C     4.8531  -14.5811
            38  C8y C     1.0760  -13.6205
            39  C8y C     6.4621  -13.6459
            40  C1x C     4.3320   -8.3192
            41  O2x O     4.8643   -9.2534
            42  O1a O     5.9062  -10.3356
            43  O1a O     6.5228  -11.5910
            44  C1y C     2.1684  -14.8822
            45  C1y C     5.3891  -14.8946
            46  O5x O     4.8602  -13.9604
            47  C1y C     0.5396  -13.9345
            48  C1y C     7.0016  -13.9663
            49  C1z C     4.8718   -8.0155
            50  C1y C     5.4041   -8.9498
            51  C8y C     2.1613  -15.5028
            52  C5x C     1.6324  -14.5687
            53  N1x N     5.9289  -14.5840
            54  C1b C     4.8494  -15.2051
            55  C1y C     0.5394  -14.5586
            56  O2a O     0.0036  -13.6175
            57  C1y C     7.0013  -14.5870
            58  O1a O     7.5449  -13.6593
            59  C1y C     5.4078   -8.3257
            60  C1a C     4.4399   -7.5750
            61  N1b N     5.3192   -7.5802
            62  C1a C     5.9436   -9.2599
            63  C8x C     1.6215  -15.8100
            64  C8x C     2.7008  -15.8165
            65  N1x N     1.0926  -14.8792
            66  O5x O     1.1832  -14.1555
            67  C5x C     6.4615  -14.8976
            68  C5a C     4.8490  -15.8259
            69  C5x C    -0.0005  -14.8692
            70  N1b N     7.5408  -14.9006
            71  O1a O     5.9510   -8.0220
            72  C8y C     1.6177  -16.4341
            73  C8x C     2.6970  -16.4372
            74  O5x O     6.4613  -15.5183
            75  N1a N     5.3886  -16.1395
            76  O5a O     4.3093  -16.1364
            77  N1x N    -0.0007  -15.4899
            78  O5x O    -0.5365  -14.5521
            79  C5a C     8.0807  -14.5969
            80  C8y C     1.0746  -16.7343
            81  C8y C     2.1573  -16.7477
            82  C1y C     0.5388  -15.8035
            83  C1c C     8.6167  -14.9105
            84  O5a O     8.0878  -13.9763
            85  C8y C     0.5385  -16.4242
            86  C8y C     1.0743  -17.3585
            87  O1a O     2.1570  -17.3718
            88  C6a C    -0.5062  -16.3938
            89  C1b C     8.6164  -15.5312
            90  N1b N     9.1599  -14.6069
            91  C8x C    -0.0013  -16.7348
            92  C8x C     0.5379  -17.6690
            93  O1a O     1.6138  -17.6755
            94  O6a O    -1.1268  -16.3900
            95  O6a O    -0.5065  -17.0145
            96  C1c C     8.0801  -15.8418
            97  C1a C     9.6995  -14.9204
            98  C8y C    -0.0016  -17.3589
            99  C1a C     7.3250  -15.8235
            100 C1a C     8.0798  -16.4625
            101 O1a O    -0.5379  -17.6729
            102 C1y C    -0.0001  -12.9895
            103 O2x O     0.5418  -12.6723
            104 C1y C     0.5381  -12.0444
            105 C1y C    -0.0076  -11.7336
            106 C1z C    -0.5496  -12.0508
            107 C1x C    -0.5458  -12.6788
            108 C1a C     1.0800  -11.7272
            109 O1a O    -0.0113  -11.1057
            110 C1a C    -1.1018  -12.3600
            111 N1a N    -0.9945  -11.6021
            112 C1b C     5.4804   -6.9757
            113 C8y C     6.1053   -6.9789
            114 C8x C     6.4150   -7.5218
            115 C8x C     6.4207   -6.4393
            116 C8x C     7.0457   -6.4425
            117 C8y C     7.3553   -6.9854
            118 C8y C     7.9803   -6.9887
            119 C8x C     7.0400   -7.5251
            120 C8x C     8.2900   -7.5316
            121 C8x C     8.2956   -6.4491
            122 C8x C     8.9206   -6.4523
            123 C8y C     9.2303   -6.9952
            124 C8x C     8.9150   -7.5348
            125 X   Cl    9.8553   -6.9985
BOND        137
            1    16  25 2
            2    16  26 1
            3    17  27 1
            4    18  28 2
            5    18  29 1
            6    19  30 1
            7    31  20 1 #Up
            8    21  32 1
            9    21  33 1 #Up
            10   22  34 1 #Up
            11   23  35 1
            12   23  36 2
            13   24  37 1
            14   25  38 1
            15   28  39 1
            16   31  40 1
            17   31  41 1
            18   32  42 1 #Down
            19   34  43 1
            20   44  35 1 #Down
            21   37  45 1
            22   37  46 2
            23   38  47 1
            24   39  48 1
            25   40  49 1
            26   41  50 1
            27   44  51 1
            28   44  52 1
            29   45  53 1
            30   45  54 1 #Up
            31   47  55 1
            32   47  56 1 #Down
            33   48  57 1
            34   48  58 1 #Up
            35   49  59 1
            36   49  60 1 #Up
            37   49  61 1 #Down
            38   50  62 1 #Down
            39   51  63 1
            40   51  64 2
            41   52  65 1
            42   52  66 2
            43   53  67 1
            44   54  68 1
            45   55  69 1
            46   57  70 1 #Up
            47   59  71 1 #Up
            48   63  72 2
            49   64  73 1
            50   67  74 2
            51   68  75 1
            52   68  76 2
            53   69  77 1
            54   69  78 2
            55   70  79 1
            56   72  80 1
            57   72  81 1
            58   77  82 1
            59   79  83 1
            60   79  84 2
            61   80  85 2
            62   80  86 1
            63   81  87 1
            64   82  88 1 #Up
            65   83  89 1
            66   83  90 1 #Down
            67   85  91 1
            68   86  92 2
            69   86  93 1
            70   88  94 1
            71   88  95 2
            72   89  96 1
            73   90  97 1
            74   91  98 2
            75   96  99 1
            76   96 100 1
            77   98 101 1
            78    7  10 2
            79   22  32 1
            80   27  38 2
            81   30  39 2
            82   50  59 1
            83   55  65 1 #Down
            84   57  67 1
            85   73  81 2
            86   82  85 1
            87   92  98 1
            88  102  56 1 #Up
            89    1   2 1
            90    1   3 2
            91    1   4 1
            92    2   5 2
            93    2   6 1
            94  102 103 1
            95  103 104 1
            96  104 105 1
            97  105 106 1
            98  106 107 1
            99  107 102 1
            100   3   7 1
            101 104 108 1 #Down
            102   3   8 1
            103 105 109 1 #Up
            104   9   4 1 #Up
            105 106 110 1 #Up
            106   5  10 1
            107 106 111 1 #Down
            108   6  11 1
            109  61 112 1
            110   8  12 1
            111 112 113 1
            112   9  13 1
            113 113 114 2
            114   9  14 1
            115 113 115 1
            116  10  15 1
            117 115 116 2
            118 114 119 1
            119  11  16 1
            120 116 117 1
            121  11  17 2
            122 117 118 1
            123  12  18 1
            124 117 119 2
            125  12  19 2
            126 118 120 2
            127  13  20 1 #Down
            128 118 121 1
            129  13  21 1
            130 121 122 2
            131  14  22 1
            132 122 123 1
            133  15  23 1
            134 123 124 2
            135 120 124 1
            136  15  24 1 #Up
            137 123 125 1


entry: C12035
name: --- - Chlorobiphenyl-vancomycin
formula: C79H84Cl3N9O24
kcf:
ATOM        115
            1   C1y C     4.3178   -8.8986
            2   C1x C     4.3332   -8.2747
            3   O2x O     4.8480   -9.2186
            4   C1z C     4.8785   -7.9811
            5   C1y C     5.3933   -8.9250
            6   C1y C     5.4087   -8.3011
            7   C1a C     4.4549   -7.5325
            8   N1b N     5.3339   -7.5542
            9   C1a C     5.9270   -9.2452
            10  O1a O     5.9575   -8.0076
            11  C1b C     5.5063   -6.9527
            12  C8y C     6.1312   -6.9676
            13  C8x C     6.4307   -7.5162
            14  C8x C     6.4565   -6.4339
            15  C8x C     7.0813   -6.4488
            16  C8y C     7.3808   -6.9974
            17  C8y C     8.0056   -7.0123
            18  C8x C     7.0555   -7.5310
            19  C8x C     8.3051   -7.5608
            20  C8x C     8.3309   -6.4786
            21  C8x C     8.9557   -6.4935
            22  C8y C     9.2553   -7.0420
            23  C8x C     8.9300   -7.5757
            24  X   Cl    9.8801   -7.0569
            25  C8y C     3.7661  -12.7237
            26  C8y C     3.2249  -13.0280
            27  C8y C     4.3008  -13.0364
            28  O2a O     3.7695  -12.1030
            29  C8x C     3.2215  -13.6522
            30  O2x O     2.6938  -12.7153
            31  C8x C     4.2974  -13.6571
            32  O2x O     4.8453  -12.7389
            33  C1y C     4.2854  -11.2878
            34  C8y C     3.7594  -13.9685
            35  C8y C     2.1490  -13.0198
            36  C8y C     5.3834  -13.0517
            37  C1y C     4.2922  -10.6638
            38  O2x O     4.8233  -11.6040
            39  C1y C     3.7698  -14.5996
            40  C8y C     2.1422  -13.6404
            41  C8x C     1.6145  -12.7070
            42  C8y C     5.9246  -12.7507
            43  C8x C     5.3800  -13.6759
            44  O2a O     3.5641   -9.7998
            45  C1y C     4.8302  -10.3523
            46  C1y C     5.3681  -11.2928
            47  C5x C     3.2319  -14.9075
            48  N1x N     4.3008  -14.9158
            49  C8x C     1.6009  -13.9483
            50  X   Cl    2.6801  -13.9635
            51  C8x C     1.0767  -13.0080
            52  C8x C     6.4592  -13.0600
            53  X   Cl    5.9349  -12.1300
            54  C8x C     5.9179  -13.9921
            55  C1y C     5.3716  -10.6652
            56  O1a O     4.8403   -9.7352
            57  C1b C     5.9060  -11.6159
            58  N1x N     2.6940  -14.5878
            59  O5x O     3.2285  -15.5282
            60  C5x C     4.8422  -14.6079
            61  C8y C     1.0699  -13.6287
            62  C8y C     6.4558  -13.6807
            63  O1a O     5.9163  -10.3677
            64  O1a O     6.5266  -11.6262
            65  C1y C     2.1561  -14.8958
            66  C1y C     5.3767  -14.9241
            67  O5x O     4.8524  -13.9873
            68  C1y C     0.5319  -13.9400
            69  C1y C     6.9937  -14.0038
            70  C8y C     2.1459  -15.5164
            71  C5x C     1.6216  -14.5796
            72  N1x N     5.9180  -14.6162
            73  C1b C     4.8354  -15.2320
            74  C1y C     0.5286  -14.5641
            75  O1a O    -0.0025  -13.6204
            76  C1y C     6.9903  -14.6245
            77  O1a O     7.5385  -13.6995
            78  C8x C     1.6045  -15.8209
            79  C8x C     2.6838  -15.8327
            80  N1x N     1.0803  -14.8875
            81  O5x O     1.1744  -14.1643
            82  C5x C     6.4490  -14.9324
            83  C5a C     4.8320  -15.8527
            84  C5x C    -0.0128  -14.8720
            85  N1b N     7.5283  -14.9407
            86  C8y C     1.5977  -16.4449
            87  C8x C     2.6770  -16.4534
            88  O5x O     6.4458  -15.5531
            89  N1a N     5.3699  -16.1690
            90  O5a O     4.2907  -16.1606
            91  N1x N    -0.0161  -15.4927
            92  O5x O    -0.5472  -14.5524
            93  C5a C     8.0696  -14.6397
            94  C8y C     1.0531  -16.7425
            95  C8y C     2.1357  -16.7613
            96  C1y C     0.5219  -15.8090
            97  C1c C     8.6041  -14.9560
            98  O5a O     8.0798  -14.0192
            99  C8y C     0.5185  -16.4297
            100 C8y C     1.0497  -17.3666
            101 O1a O     2.1323  -17.3854
            102 C6a C    -0.5260  -16.3941
            103 C1b C     8.6007  -15.5767
            104 N1b N     9.1488  -14.6551
            105 C8x C    -0.0228  -16.7376
            106 C8x C     0.5118  -17.6745
            107 O1a O     1.5876  -17.6863
            108 O6a O    -1.1466  -16.3873
            109 O6a O    -0.5294  -17.0148
            110 C1c C     8.0629  -15.8846
            111 C1a C     9.6868  -14.9713
            112 C8y C    -0.0262  -17.3617
            113 C1a C     7.3079  -15.8626
            114 C1a C     8.0595  -16.5053
            115 O1a O    -0.5641  -17.6731
BOND        126
            1     4   7 1 #Up
            2    16  17 1
            3     4   8 1 #Down
            4    16  18 2
            5     5   9 1 #Down
            6    17  19 2
            7     6  10 1 #Down
            8    17  20 1
            9     5   6 1
            10   20  21 2
            11   21  22 1
            12    8  11 1
            13   22  23 2
            14   19  23 1
            15    1   2 1
            16   22  24 1
            17   11  12 1
            18    1   3 1
            19   12  13 2
            20    2   4 1
            21   12  14 1
            22    3   5 1
            23   14  15 2
            24   13  18 1
            25    4   6 1
            26   15  16 1
            27   25  26 1
            28   25  27 2
            29   25  28 1
            30   26  29 2
            31   26  30 1
            32   27  31 1
            33   27  32 1
            34   33  28 1 #Up
            35   29  34 1
            36   30  35 1
            37   32  36 1
            38   33  37 1
            39   33  38 1
            40   34  39 1
            41   35  40 1
            42   35  41 2
            43   36  42 1
            44   36  43 2
            45   37  44 1 #Down
            46   37  45 1
            47   38  46 1
            48   39  47 1
            49   39  48 1 #Up
            50   40  49 2
            51   40  50 1
            52   41  51 1
            53   42  52 2
            54   42  53 1
            55   43  54 1
            56   45  55 1
            57   45  56 1 #Up
            58   46  57 1 #Up
            59   47  58 1
            60   47  59 2
            61   48  60 1
            62   49  61 1
            63   52  62 1
            64   55  63 1 #Down
            65   57  64 1
            66   65  58 1 #Down
            67   60  66 1
            68   60  67 2
            69   61  68 1
            70   62  69 1
            71   65  70 1
            72   65  71 1
            73   66  72 1
            74   66  73 1 #Up
            75   68  74 1
            76   68  75 1 #Down
            77   69  76 1
            78   69  77 1 #Up
            79   70  78 1
            80   70  79 2
            81   71  80 1
            82   71  81 2
            83   72  82 1
            84   73  83 1
            85   74  84 1
            86   76  85 1 #Up
            87   78  86 2
            88   79  87 1
            89   82  88 2
            90   83  89 1
            91   83  90 2
            92   84  91 1
            93   84  92 2
            94   85  93 1
            95   86  94 1
            96   86  95 1
            97   91  96 1
            98   93  97 1
            99   93  98 2
            100  94  99 2
            101  94 100 1
            102  95 101 1
            103  96 102 1 #Up
            104  97 103 1
            105  97 104 1 #Down
            106  99 105 1
            107 100 106 2
            108 100 107 1
            109 102 108 1
            110 102 109 2
            111 103 110 1
            112 104 111 1
            113 105 112 2
            114 110 113 1
            115 110 114 1
            116 112 115 1
            117  31  34 2
            118  46  55 1
            119  51  61 2
            120  54  62 2
            121  74  80 1 #Down
            122  82  76 1
            123  87  95 2
            124  96  99 1
            125 106 112 1
            126   1  44 1 #Up


entry: C12036
name: --- - Chlorobiphenyl-desleucyl-vancomycin
formula: C72H71Cl3N8O23
kcf:
ATOM        106
            1   C1y C     4.3120   -8.8988
            2   C1x C     4.3264   -8.2749
            3   O2x O     4.8427   -9.2180
            4   C1z C     4.8712   -7.9804
            5   C1y C     5.3875   -8.9236
            6   C1y C     5.4019   -8.2996
            7   C1a C     4.4469   -7.5326
            8   N1b N     5.3259   -7.5528
            9   C1a C     5.9217   -9.2428
            10  O1a O     5.9502   -8.0052
            11  C1b C     5.4974   -6.9510
            12  C8y C     6.1222   -6.9649
            13  C8x C     6.4226   -7.5130
            14  C8x C     6.4467   -6.4307
            15  C8x C     7.0715   -6.4446
            16  C8y C     7.3719   -6.9927
            17  C8y C     7.9968   -7.0066
            18  C8x C     7.0475   -7.5269
            19  C8x C     8.2972   -7.5546
            20  C8x C     8.3212   -6.4724
            21  C8x C     8.9460   -6.4863
            22  C8y C     9.2465   -7.0343
            23  C8x C     8.9220   -7.5685
            24  X   Cl    9.8713   -7.0482
            25  C8y C     3.7665  -12.7248
            26  C8y C     3.2257  -13.0300
            27  C8y C     4.3016  -13.0367
            28  O2a O     3.7689  -12.1041
            29  C8x C     3.2233  -13.6542
            30  O2x O     2.6941  -12.7182
            31  C8x C     4.2992  -13.6574
            32  O2x O     4.8457  -12.7382
            33  C1y C     4.2834  -11.2881
            34  C8y C     3.7617  -13.9696
            35  C8y C     2.1498  -13.0235
            36  C8y C     5.3842  -13.0502
            37  C1y C     4.2892  -10.6641
            38  O2x O     4.8218  -11.6035
            39  C1y C     3.7732  -14.6007
            40  C8y C     2.1440  -13.6442
            41  C8x C     1.6148  -12.7116
            42  C8y C     5.9249  -12.7483
            43  C8x C     5.3819  -13.6744
            44  O2a O     3.5597   -9.8012
            45  C1y C     4.8267  -10.3518
            46  C1y C     5.3661  -11.2913
            47  C5x C     3.2358  -14.9095
            48  N1x N     4.3046  -14.9161
            49  C8x C     1.6032  -13.9529
            50  X   Cl    2.6824  -13.9664
            51  C8x C     1.0775  -13.0135
            52  C8x C     6.4601  -13.0568
            53  X   Cl    5.9342  -12.1277
            54  C8x C     5.9203  -13.9897
            55  C1y C     5.3686  -10.6637
            56  O1a O     4.8358   -9.7346
            57  C1b C     5.9045  -11.6136
            58  N1x N     2.6973  -14.5907
            59  O5x O     3.2334  -15.5302
            60  C5x C     4.8455  -14.6073
            61  C8y C     1.0717  -13.6342
            62  C8y C     6.4577  -13.6775
            63  O1a O     5.9128  -10.3654
            64  O1a O     6.5252  -11.6229
            65  C1y C     2.1599  -14.8995
            66  C1y C     5.3805  -14.9226
            67  O5x O     4.8547  -13.9867
            68  C1y C     0.5342  -13.9464
            69  C1y C     6.9961  -13.9998
            70  C8y C     2.1507  -15.5201
            71  C5x C     1.6249  -14.5842
            72  N1x N     5.9213  -14.6139
            73  C1b C     4.8397  -15.2314
            74  C1y C     0.5319  -14.5705
            75  O1a O    -0.0007  -13.6275
            76  C1y C     6.9937  -14.6205
            77  O1a O     7.5404  -13.6945
            78  C8x C     1.6098  -15.8255
            79  C8x C     2.6891  -15.8355
            80  N1x N     1.0841  -14.8929
            81  O5x O     1.1771  -14.1696
            82  C5x C     6.4529  -14.9292
            83  C5a C     4.8373  -15.8521
            84  C5x C    -0.0090  -14.8792
            85  N1a N     7.5322  -14.9358
            86  C8y C     1.6040  -16.4495
            87  C8x C     2.6833  -16.4562
            88  O5x O     6.4506  -15.5499
            89  N1a N     5.3758  -16.1675
            90  O5a O     4.2965  -16.1609
            91  N1x N    -0.0113  -15.4999
            92  O5x O    -0.5440  -14.5604
            93  C8y C     1.0599  -16.7480
            94  C8y C     2.1425  -16.7650
            95  C1y C     0.5272  -15.8154
            96  C8y C     0.5248  -16.4361
            97  C8y C     1.0575  -17.3721
            98  O1a O     2.1402  -17.3891
            99  C6a C    -0.5197  -16.4021
            100 C8x C    -0.0160  -16.7448
            101 C8x C     0.5201  -17.6809
            102 O1a O     1.5959  -17.6909
            103 O6a O    -1.1404  -16.3963
            104 O6a O    -0.5221  -17.0228
            105 C8y C    -0.0184  -17.3689
            106 O1a O    -0.5558  -17.6811
BOND        117
            1     1   3 1
            2    12  13 2
            3     2   4 1
            4    12  14 1
            5     3   5 1
            6    14  15 2
            7    13  18 1
            8     4   6 1
            9    15  16 1
            10    4   7 1 #Up
            11   16  17 1
            12    4   8 1 #Down
            13   16  18 2
            14    5   9 1 #Down
            15   17  19 2
            16    6  10 1 #Down
            17   17  20 1
            18    5   6 1
            19   20  21 2
            20   21  22 1
            21    8  11 1
            22   22  23 2
            23   19  23 1
            24    1   2 1
            25   22  24 1
            26   11  12 1
            27   25  26 1
            28   25  27 2
            29   25  28 1
            30   26  29 2
            31   26  30 1
            32   27  31 1
            33   27  32 1
            34   33  28 1 #Up
            35   29  34 1
            36   30  35 1
            37   32  36 1
            38   33  37 1
            39   33  38 1
            40   34  39 1
            41   35  40 1
            42   35  41 2
            43   36  42 1
            44   36  43 2
            45   37  44 1 #Down
            46   37  45 1
            47   38  46 1
            48   39  47 1
            49   39  48 1 #Up
            50   40  49 2
            51   40  50 1
            52   41  51 1
            53   42  52 2
            54   42  53 1
            55   43  54 1
            56   45  55 1
            57   45  56 1 #Up
            58   46  57 1 #Up
            59   47  58 1
            60   47  59 2
            61   48  60 1
            62   49  61 1
            63   52  62 1
            64   55  63 1 #Down
            65   57  64 1
            66   65  58 1 #Down
            67   60  66 1
            68   60  67 2
            69   61  68 1
            70   62  69 1
            71   65  70 1
            72   65  71 1
            73   66  72 1
            74   66  73 1 #Up
            75   68  74 1
            76   68  75 1 #Down
            77   69  76 1
            78   69  77 1 #Up
            79   70  78 1
            80   70  79 2
            81   71  80 1
            82   71  81 2
            83   72  82 1
            84   73  83 1
            85   74  84 1
            86   76  85 1 #Up
            87   78  86 2
            88   79  87 1
            89   82  88 2
            90   83  89 1
            91   83  90 2
            92   84  91 1
            93   84  92 2
            94   86  93 1
            95   86  94 1
            96   91  95 1
            97   93  96 2
            98   93  97 1
            99   94  98 1
            100  95  99 1 #Up
            101  96 100 1
            102  97 101 2
            103  97 102 1
            104  99 103 1
            105  99 104 2
            106 100 105 2
            107 105 106 1
            108  31  34 2
            109  46  55 1
            110  51  61 2
            111  54  62 2
            112  74  80 1 #Down
            113  76  82 1
            114  87  94 2
            115  95  96 1
            116 101 105 1
            117   1  44 1 #Up


entry: C12037
name: --- - Pyochelin
formula: C14H16N2O3S2
kcf:
ATOM        21
            1   C6a C     7.8153  -13.1372
            2   O6a O     8.5298  -12.7247
            3   C1y C     7.1009  -12.7247
            4   O6a O     7.8153  -13.9622
            5   C1y C     5.0053  -12.3059
            6   C1y C     5.8303  -12.3059
            7   N1y N     6.3162  -12.9797
            8   C1x C     7.1007  -11.8998
            9   S2x S     6.3162  -11.6448
            10  N2x N     4.5193  -11.6321
            11  C2y C     3.7346  -11.8870
            12  S2x S     3.7348  -12.7120
            13  C1x C     4.5193  -12.9670
            14  C8x C     1.5917  -10.6500
            15  C8x C     1.5917  -11.4750
            16  C8x C     2.3079  -11.8875
            17  C8y C     3.0199  -11.4750
            18  C8y C     3.0199  -10.6500
            19  C8x C     2.3079  -10.2375
            20  C1a C     6.3083  -13.8042
            21  O1a O     3.7347  -10.2380
BOND        23
            1    12  13 1
            2     5  13 1
            3     6   7 1
            4     7   3 1
            5     3   8 1
            6     8   9 1
            7     9   6 1
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  18 1
            12   18  19 2
            13   19  14 1
            14   17  11 1
            15    3   1 1
            16    5   6 1
            17    1   2 1
            18   10   5 1
            19    1   4 2
            20    7  20 1
            21   10  11 2
            22   18  21 1
            23   11  12 1


entry: C12038
name: --- - Yersiniabactin
formula: C21H27N3O4S3
kcf:
ATOM        31
            1   C6a C    21.9835  -16.8633
            2   O6a O    22.6980  -16.4508
            3   C1z C    21.2690  -16.4508
            4   O6a O    21.9835  -17.6883
            5   C1x C    21.5258  -15.6667
            6   S2x S    20.8565  -15.1800
            7   C2y C    20.1873  -15.6667
            8   N2x N    20.4440  -16.4508
            9   C1c C    18.7584  -15.6667
            10  C1d C    19.4729  -15.2542
            11  C1y C    18.0439  -15.2542
            12  C1y C    15.9512  -14.8351
            13  C1y C    16.7762  -14.8351
            14  N1x N    17.2621  -15.5089
            15  C1x C    18.0466  -14.4290
            16  S2x S    17.2621  -14.1740
            17  N2x N    15.4652  -14.1613
            18  C2y C    14.6805  -14.4162
            19  S2x S    14.6807  -15.2412
            20  C1x C    15.4652  -15.4962
            21  C8x C    12.5376  -13.1792
            22  C8x C    12.5376  -14.0042
            23  C8x C    13.2538  -14.4167
            24  C8y C    13.9658  -14.0042
            25  C8y C    13.9658  -13.1792
            26  C8x C    13.2538  -12.7667
            27  O1a O    18.7542  -16.4917
            28  C1a C    19.8792  -14.5334
            29  C1a C    19.0542  -14.5334
            30  O1a O    14.6806  -12.7672
            31  C1a C    21.9792  -16.0334
BOND        34
            1     1   4 2
            2    11   9 1
            3    10   7 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8    17  18 2
            9    18  19 1
            10   19  20 1
            11   13  14 1
            12   14  11 1
            13   11  15 1
            14   15  16 1
            15   16  13 1
            16   21  22 2
            17   22  23 1
            18   23  24 2
            19   24  25 1
            20   25  26 2
            21   26  21 1
            22   24  18 1
            23   12  13 1
            24   17  12 1
            25    8   3 1
            26    9  27 1 #Down
            27   10  28 1
            28   10  29 1
            29    1   3 1
            30   25  30 1
            31   12  20 1
            32    1   2 1
            33    9  10 1
            34    3  31 1 #Up


entry: C12039
name: --- - Epothilone D - Desoxyepothilone b
formula: C27H41NO5S
kcf:
ATOM        34
            1   C8y C     1.8820  -11.9124
            2   C8x C     1.8820  -11.0833
            3   C2b C     2.5958  -12.3250
            4   C2c C     3.3125  -11.9083
            5   C1y C     4.0291  -12.3250
            6   C1x C     4.7458  -11.9083
            7   C2x C     4.7448  -11.0792
            8   C2y C     5.4541  -10.6625
            9   C1x C     6.1708  -11.0750
            10  C1x C     6.8916  -10.6583
            11  C1x C     7.6041  -11.0708
            12  C1y C     7.6068  -11.8999
            13  C1y C     8.3268  -12.3143
            14  C1y C     8.3294  -13.1435
            15  C5x C     7.6120  -13.5583
            16  C1z C     6.8963  -13.1481
            17  C1y C     6.1748  -13.5629
            18  C1x C     5.4548  -13.1527
            19  C7x C     4.7417  -13.5674
            20  O7x O     4.0217  -13.1572
            21  O7x O     4.7443  -14.3965
            22  O1a O     9.0440  -11.8954
            23  O5x O     7.6147  -14.3874
            24  C1a C     9.0493  -13.5538
            25  C1a C     3.3125  -11.0792
            26  C1a C     5.4515   -9.8333
            27  O1a O     6.1774  -14.3920
            28  C1a C     7.5249  -12.7125
            29  C1a C     6.2624  -12.7250
            30  C1a C    -0.2251  -11.4999
            31  C8y C     0.6083  -11.4999
            32  N5x N     1.0932  -12.1674
            33  S2x S     1.0932  -10.8242
            34  C1a C     6.8000  -12.1083
BOND        35
            1    17  18 1
            2     5   4 1 #Down
            3    18  19 1
            4     9  10 1
            5    19  20 1
            6     1   3 1
            7    19  21 2
            8    10  11 1
            9    13  22 1 #Down
            10    5   6 1
            11   15  23 2
            12   11  12 1
            13   14  24 1 #Up
            14    1   2 2
            15    4  25 1
            16   12  13 1
            17    8  26 1
            18    6   7 1
            19   17  27 1 #Up
            20    5  20 1
            21   13  14 1
            22   16  28 1
            23    3   4 2
            24   16  29 1
            25   14  15 1
            26    7   8 2
            27   30  31 1
            28   15  16 1
            29   31  32 2
            30   33  31 1
            31    2  33 1
            32    1  32 1
            33   16  17 1
            34   12  34 1 #Up
            35    8   9 1


entry: C12040
name: --- - Telomestatin
formula: C26H14N8O7S
kcf:
ATOM        42
            1   C8y C    -0.5291   -2.4750
            2   N5x N     0.1360   -1.9966
            3   C8y C    -0.1208   -1.2125
            4   C8x C    -0.9416   -1.2125
            5   O2x O    -1.1984   -1.9966
            6   C8y C    -0.5291   -3.2958
            7   C8x C    -1.1966   -3.7853
            8   O2x O    -0.9416   -4.5657
            9   C8y C    -0.1208   -4.5657
            10  N5x N     0.1341   -3.7853
            11  O2x O     1.1793   -6.3032
            12  C8y C     1.6620   -5.6419
            13  N5x N     1.1837   -4.9732
            14  C8y C     0.4028   -5.2254
            15  C8x C     0.4000   -6.0458
            16  C8y C     2.4829   -5.6446
            17  C8x C     2.9646   -6.3055
            18  O2x O     3.7459   -6.0531
            19  C8y C     3.7486   -5.2323
            20  N5x N     2.9691   -4.9747
            21  N5x N     4.0720   -3.7708
            22  C8y C     4.3329   -4.5491
            23  C8x C     5.1541   -4.5417
            24  C8y C     4.7270   -3.2809
            25  C8y C     4.7174   -2.4601
            26  C8y C     5.3769   -1.9745
            27  O2x O     5.1169   -1.1961
            28  C8y C     4.2950   -1.2070
            29  N5x N     4.0515   -1.9920
            30  C1x C     1.1781    0.5334
            31  S2x S     0.4000    0.2750
            32  C2y C     0.4052   -0.5453
            33  N2x N     1.1873   -0.7939
            34  C1y C     1.6613   -0.1222
            35  C8y C     2.4821   -0.1149
            36  N5x N     2.9653   -0.7823
            37  C8y C     3.7444   -0.5203
            38  C8y C     3.7358    0.3017
            39  O2x O     2.9514    0.5475
            40  O2x O     5.4334   -3.6917
            41  C1a C     6.1639   -2.2220
            42  C1a C     4.3977    0.7941
BOND        50
            1    14  15 2
            2     1   6 1
            3     9  10 2
            4     1   2 2
            5    21  22 1
            6    23  40 1
            7    24  21 2
            8     3   4 2
            9    24  25 1
            10    5   1 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   25  26 2
            15   27  28 1
            16   28  29 2
            17   29  25 1
            18    3  32 1
            19   15  11 1
            20   12  16 1
            21   19  20 2
            22    6   7 2
            23   30  31 1
            24   32  33 2
            25   34  30 1
            26    8   9 1
            27   34  35 1
            28   10   6 1
            29    9  14 1
            30   16  17 2
            31   18  19 1
            32   35  36 2
            33   39  35 1
            34   31  32 1
            35   34  33 1
            36    4   5 1
            37    3   2 1
            38    7   8 1
            39   17  18 1
            40   20  16 1
            41   24  40 1
            42   36  37 1
            43   39  38 1
            44   26  27 1
            45   19  22 1
            46   26  41 1
            47   38  37 2
            48   37  28 1
            49   22  23 2
            50   38  42 1


entry: C12041
name: --- - Tyrocidine
formula: C66H87N13O13
kcf:
ATOM        92
            1   C5x C     4.6904  -13.4547
            2   N1x N     3.8625  -13.4500
            3   C1y C     3.4460  -14.1621
            4   C5x C     2.6208  -14.1583
            5   O5x O     5.1064  -12.7422
            6   C1a C    -0.7583  -10.4458
            7   C1c C     0.0667  -10.4458
            8   C1a C     0.4792   -9.7314
            9   C1y C     1.3042  -11.1603
            10  C5x C     1.7167  -10.4458
            11  N1x N     1.7083   -9.6167
            12  C1y C     2.4186   -9.1970
            13  C1b C     2.4103   -8.3720
            14  C5x C     3.1372   -9.6023
            15  O5x O     3.1455  -10.4273
            16  C5x C     5.0863   -9.8919
            17  N1x N     5.9113   -9.8884
            18  C1y C     6.3208   -9.1722
            19  C5x C     7.1458   -9.1687
            20  O5x O     7.5553   -8.4525
            21  N1x N     7.5613   -9.8814
            22  C1y C     8.3863   -9.8779
            23  C5x C     8.8018  -10.5907
            24  O5x O     9.6268  -10.5872
            25  N1x N     8.3924  -11.3069
            26  C1y C     8.8079  -12.0196
            27  C1b C     9.6292  -12.0167
            28  C5a C    10.0442  -12.7297
            29  O5a O    10.8692  -12.7267
            30  N1a N     9.6343  -13.4456
            31  C5x C     8.3982  -12.7357
            32  N1x N     7.5732  -12.7389
            33  O5x O     8.8134  -13.4485
            34  C1y C     7.1635  -13.4549
            35  C5x C     6.3385  -13.4582
            36  C1b C     7.5787  -14.1678
            37  C1b C     8.4037  -14.1646
            38  C5a C     8.8190  -14.8775
            39  O5a O     9.6440  -14.8742
            40  N1x N     5.9287  -14.1742
            41  C1y C     5.1000  -14.1708
            42  C8y C     1.6918   -7.9668
            43  C1b C     5.9053   -8.4595
            44  C8y C     5.9000   -7.6333
            45  C1b C     8.7958   -9.1617
            46  C8y C     8.7875   -8.3333
            47  O5x O     5.9232  -12.7453
            48  C1a C     3.4386  -15.5911
            49  O5x O     2.2051  -14.8709
            50  N1x N     1.7167  -11.8708
            51  C5x C     1.3083  -12.5833
            52  C1y C     1.7208  -13.2958
            53  N1x N     2.5458  -13.2948
            54  C8x C     1.6836   -7.1419
            55  C8x C     0.9650   -6.7366
            56  C8x C     0.2547   -7.1562
            57  C8x C     0.2630   -7.9812
            58  C8x C     0.9816   -8.3865
            59  C8x C     6.6128   -7.2157
            60  C8x C     6.6075   -6.3895
            61  C8x C     5.8894   -5.9811
            62  C8x C     5.1766   -6.3987
            63  C8x C     5.1819   -7.2249
            64  C8x C     9.5008   -7.9119
            65  C8x C     9.4925   -7.0836
            66  C8x C     8.7709   -6.6765
            67  C8x C     8.0576   -7.0979
            68  C8x C     8.0659   -7.9263
            69  C1a C     4.6846  -14.8836
            70  C1b C     5.5083  -14.8833
            71  C8y C     5.5042  -15.7083
            72  C8x C     4.7876  -16.1172
            73  C8x C     4.7834  -16.9422
            74  C8y C     5.4958  -17.3583
            75  C8x C     6.2124  -16.9494
            76  C8x C     6.2166  -16.1244
            77  C1b C     1.3092  -14.0108
            78  C1b C     0.4833  -14.0042
            79  C1b C     0.0651  -14.7153
            80  N1a N    -0.7625  -14.7125
            81  N1y N     3.8505   -9.1797
            82  C1y C     4.6708   -9.1792
            83  C1x C     4.9238   -8.3988
            84  C1x C     4.2598   -7.9172
            85  C1x C     3.5965   -8.3997
            86  C1b C     0.4792  -11.1542
            87  C1c C     3.8542  -14.8708
            88  O5x O     2.5146  -10.6554
            89  O5x O     0.4833  -12.5792
            90  O1a O     5.4917  -18.1833
            91  N1a N     8.4093  -15.5935
            92  O5x O     4.6769  -10.6081
BOND        97
            1    35  47 2
            2     1  41 1
            3    23  24 2
            4    87  48 1
            5    87  69 1
            6    12  13 1 #Down
            7     4  49 2
            8    23  25 1
            9     9  50 1
            10    7  86 1
            11   50  51 1
            12   25  26 1
            13   51  52 1
            14   12  14 1
            15   52  53 1
            16   53   4 1
            17   26  27 1 #Up
            18    3   4 1
            19   27  28 1
            20   14  15 2
            21   28  29 2
            22   42  54 2
            23   54  55 1
            24   55  56 2
            25   56  57 1
            26   57  58 2
            27   58  42 1
            28   14  81 1
            29   28  30 1
            30    7   8 1
            31   26  31 1
            32   82  16 1
            33   44  59 2
            34   59  60 1
            35   60  61 2
            36   61  62 1
            37   62  63 2
            38   63  44 1
            39   31  32 1
            40   31  33 2
            41   16  17 1
            42   32  34 1
            43   46  64 2
            44   64  65 1
            45   65  66 2
            46   66  67 1
            47   67  68 2
            48   68  46 1
            49    1   5 2
            50   34  35 1
            51   41  70 1 #Up
            52   17  18 1
            53   70  71 1
            54   34  36 1 #Up
            55    9  10 1
            56   36  37 1
            57   18  19 1
            58   37  38 1
            59   71  72 2
            60   72  73 1
            61   73  74 2
            62   74  75 1
            63   75  76 2
            64   76  71 1
            65    2   3 1
            66   52  77 1 #Up
            67   38  39 2
            68   77  78 1
            69   19  20 2
            70   78  79 1
            71   35  40 1
            72   79  80 1
            73   10  11 1
            74   40  41 1
            75   19  21 1
            76   13  42 1
            77    1   2 1
            78   81  82 1
            79   82  83 1
            80   83  84 1
            81   84  85 1
            82   85  81 1
            83   18  43 1 #Up
            84    9  86 1 #Up
            85   21  22 1
            86    3  87 1 #Up
            87   43  44 1
            88   10  88 2
            89   11  12 1
            90   51  89 2
            91   22  45 1 #Down
            92   74  90 1
            93   22  23 1
            94   38  91 1
            95   45  46 1
            96    6   7 1
            97   16  92 2


entry: C12042
name: --- - Fengycin
formula: C72H110N12O20
kcf:
ATOM        104
            1   C1c C    -1.9958   -9.5916
            2   C1b C    -1.2833   -9.1791
            3   C5a C    -0.5708   -9.5875
            4   N1b N     0.1417   -9.1750
            5   C1c C     0.8542   -9.5833
            6   C5a C     1.5667   -9.1708
            7   N1b N     2.2792   -9.5791
            8   C1c C     2.9917   -9.1666
            9   N1b N     4.4167   -9.1625
            10  C1y C     5.1292   -9.5708
            11  C5x C     5.8417   -9.1583
            12  N1x N     6.5542   -9.5666
            13  C1y C     7.2667   -9.1541
            14  C5x C     7.9792   -9.5625
            15  N1x N     8.6917   -9.1500
            16  C1y C     9.4042   -9.5583
            17  C1b C    -2.0000  -10.4166
            18  C1b C    -1.2876  -10.8327
            19  C1b C    -1.2958  -11.6541
            20  C1b C    -0.5855  -12.0738
            21  C1b C    -0.5917  -12.8958
            22  C1b C     0.1197  -13.3136
            23  C1b C     0.1125  -14.1375
            24  C1b C     0.8233  -14.5562
            25  C1b C     0.8167  -15.3791
            26  C1b C     1.5278  -15.7974
            27  C1b C     1.5208  -16.6208
            28  O5a O    -0.5690  -10.4125
            29  C1b C     0.8560  -10.4083
            30  C1b C     1.5714  -10.8192
            31  C6a C     1.5667  -11.6416
            32  O6a O     0.8499  -12.0501
            33  O6a O     2.2788  -12.0582
            34  O5a O     1.5649   -8.3458
            35  C1b C     2.9899   -8.3416
            36  C1b C     3.7034   -7.9276
            37  C1b C     3.7016   -7.1026
            38  N1a N     4.4152   -6.6885
            39  C1x C     4.4125   -9.9791
            40  O5x O     5.8399   -8.3333
            41  C1c C     7.2649   -8.3291
            42  O1a O     7.9784   -7.9151
            43  C1a C     6.5495   -7.9182
            44  C5x C     9.4060  -10.3833
            45  C1b C    10.1175   -9.1439
            46  C1b C    10.1125   -8.3166
            47  C6a C    10.8245   -7.8998
            48  O6a O    10.8194   -7.0748
            49  O6a O    11.5414   -8.3080
            50  O5x O     8.6924  -10.7974
            51  N1x N    10.1214  -10.7942
            52  C1y C    10.1583  -11.5750
            53  C5x C    10.8265  -12.0319
            54  C1x C    11.2208  -14.1333
            55  C1x C    11.4776  -13.3492
            56  N1y N    10.8083  -12.8625
            57  C1y C    10.1391  -13.3492
            58  C1x C    10.3958  -14.1333
            59  C5a C     3.7004   -9.5626
            60  C1a C     2.5458  -15.0458
            61  C1b C     3.2583  -14.6333
            62  C1c C     3.9708  -15.0416
            63  C1y C     4.6833  -14.6291
            64  N1x N     5.3958  -15.0375
            65  C5x C     6.1083  -14.6250
            66  C1y C     6.8208  -15.0333
            67  N1x N     7.5333  -14.6208
            68  C5x C     8.2458  -15.0291
            69  C1y C     8.9583  -14.6166
            70  C1a C     3.9726  -15.8666
            71  C7x C     4.6815  -13.8041
            72  O7x O     5.3951  -13.3901
            73  O7x O     3.9661  -13.3932
            74  C1b C     6.8226  -15.8583
            75  O5x O     8.2476  -15.8541
            76  N1x N     8.9542  -13.7916
            77  C1b C     9.6741  -15.0269
            78  C1b C     9.6667  -15.8500
            79  C5a C    10.3774  -16.2689
            80  N1a N    10.3699  -17.0939
            81  O5x O     6.1105  -13.8010
            82  C8y C     5.1750  -12.5875
            83  C8x C     5.7600  -11.9956
            84  C8x C     5.5399  -11.1930
            85  C8y C     4.7348  -10.9823
            86  C8x C     4.1498  -11.5742
            87  C8x C     4.3699  -12.3768
            88  C5x C     9.4792  -13.2208
            89  O1a O    -2.7095   -9.1778
            90  C1b C     0.8029  -17.0273
            91  C1a C     0.0919  -16.6088
            92  O5a O     3.7004  -10.3876
            93  O5x O     7.9810  -10.3875
            94  O5x O    11.5467  -11.6293
            95  O5a O    11.0956  -15.8629
            96  C8y C     6.1091  -16.2724
            97  C8x C     5.3956  -15.8616
            98  C8x C     4.6820  -16.2756
            99  C8y C     4.6839  -17.1006
            100 C8x C     5.3992  -17.5116
            101 C8x C     6.1128  -17.0975
            102 O1a O     3.9703  -17.5147
            103 O5x O     9.4750  -12.5208
            104 C1a C     9.4759  -11.9560
BOND        107
            1    13  12 1 #Up
            2    26  27 1
            3     6   7 1
            4     3  28 2
            5    13  14 1
            6    54  55 1
            7    55  56 1
            8    56  57 1
            9    57  58 1
            10   58  54 1
            11   53  56 1
            12    5  29 1 #Down
            13    3   4 1
            14   29  30 1
            15   60  61 1
            16   14  15 1
            17   61  62 1
            18   30  31 1
            19   62  63 1
            20    7   8 1
            21   63  64 1 #Up
            22   31  32 2
            23   64  65 1
            24   15  16 1
            25   65  66 1
            26   31  33 1
            27   66  67 1
            28    8  59 1
            29   67  68 1
            30    6  34 2
            31   68  69 1
            32    1  17 1
            33   62  70 1 #Down
            34    8  35 1 #Down
            35   63  71 1
            36   71  72 1
            37   35  36 1
            38   71  73 2
            39   65  81 2
            40   17  18 1
            41   66  74 1 #Up
            42   36  37 1
            43   68  75 2
            44   59   9 1
            45   69  76 1
            46   37  38 1
            47   69  77 1 #Up
            48   18  19 1
            49   77  78 1
            50   10  39 1 #Up
            51   78  79 1
            52    4   5 1
            53   79  80 1
            54   11  40 2
            55   19  20 1
            56   72  82 1
            57   13  41 1
            58    9  10 1
            59   41  42 1 #Down
            60   20  21 1
            61   41  43 1
            62   82  83 2
            63   83  84 1
            64   84  85 2
            65   85  86 1
            66   86  87 2
            67   87  82 1
            68   39  85 1
            69    2   3 1
            70   88  57 1
            71   88  76 1
            72   16  44 1
            73    1  89 1
            74   21  22 1
            75   27  90 1
            76   16  45 1 #Up
            77   90  91 1
            78   10  11 1
            79   59  92 2
            80   45  46 1
            81   14  93 2
            82   22  23 1
            83   53  94 2
            84   46  47 1
            85   79  95 2
            86    5   6 1
            87   47  48 1
            88   23  24 1
            89   47  49 2
            90   11  12 1
            91   44  50 2
            92   96  97 2
            93   97  98 1
            94   98  99 2
            95   99 100 1
            96  100 101 2
            97  101  96 1
            98   24  25 1
            99   99 102 1
            100  74  96 1
            101  44  51 1
            102   1   2 1
            103  51  52 1
            104  25  26 1
            105  88 103 2
            106  53  52 1
            107  52 104 1 #Up


entry: C12043
name: --- - Surfactin
formula: C53H93N7O13
kcf:
ATOM        73
            1   C1a C     5.5000  -15.9750
            2   O5x O     5.5000  -15.1542
            3   C5x C     6.2120  -14.7417
            4   C1y C     6.9240  -15.1542
            5   C1b C     6.9240  -15.9750
            6   C1c C     6.2120  -16.3833
            7   C5x C     8.6291  -15.2125
            8   C1y C     9.4207  -15.2084
            9   C1a C    -2.7459  -10.3875
            10  C1c C    -2.0376  -10.7959
            11  C1b C    -1.3293  -10.3917
            12  C1b C    -0.6168  -10.8001
            13  C1b C     0.0916  -10.3958
            14  C1b C     0.7999  -10.8042
            15  C1b C     1.5124  -10.4000
            16  C1b C     2.2207  -10.8084
            17  C1b C     2.9249  -10.4042
            18  C1b C     3.6332  -10.8126
            19  C1b C     4.3457  -10.4083
            20  C1y C     5.0541  -10.8167
            21  C1x C     5.7624  -10.4125
            22  C5x C     6.4749  -10.8209
            23  N1x N     7.1832  -10.4126
            24  O5x O     6.4856  -11.5042
            25  O7x O     5.0398  -12.1708
            26  C1y C     7.1791   -9.5917
            27  C5x C     7.8831   -9.1756
            28  N1x N     8.5955   -9.5886
            29  C1y C     9.3079   -9.1725
            30  C1b C     6.4667   -9.1828
            31  C1b C     5.7543   -9.5989
            32  C6a C     5.0420   -9.1900
            33  C5x C    10.0203   -9.5814
            34  N1x N    10.0245  -10.4022
            35  O5x O    10.7285   -9.1653
            36  C1b C     9.3037   -8.3518
            37  C1c C    10.0120   -7.9398
            38  C1a C    10.0078   -7.1148
            39  C1a C    10.7243   -8.3445
            40  C1y C    10.7368  -10.8070
            41  C5x C    10.7499  -11.6667
            42  C1b C    11.4522  -10.4001
            43  C1c C    12.1616  -10.8101
            44  C1a C    12.8728  -10.4032
            45  O5x O     9.9191  -11.9558
            46  N1x N    11.2522  -12.5442
            47  C1y C    11.2112  -13.6691
            48  C5x C    10.7541  -14.3792
            49  N1x N     9.7541  -14.3792
            50  C1c C    12.0842  -14.0847
            51  C1a C    12.8371  -13.9608
            52  C1a C    12.0835  -14.9615
            53  N1x N     7.7887  -14.7506
            54  C1b C     9.8333  -15.9584
            55  O5x O    11.0032  -15.2107
            56  C6a C    10.3759  -16.1266
            57  O6a O    10.3751  -17.0021
            58  O6a O    11.1694  -15.7941
            59  N1x N     5.9166  -13.7958
            60  C1y C     5.0791  -13.7917
            61  C7x C     4.5833  -12.9167
            62  C1b C     4.2416  -14.3000
            63  C1c C     4.0344  -15.0934
            64  C1a C     3.2381  -15.3048
            65  C1a C     4.6109  -15.6752
            66  O6a O     5.0378   -8.3692
            67  C1a C    -2.0394  -11.6167
            68  O7x O     3.6624  -12.9167
            69  O5x O     8.5870  -16.2113
            70  O5x O     7.8790   -8.3548
            71  C1a C     6.2041  -17.2042
            72  C1a C    12.1599  -11.6267
            73  O6a O     4.3291   -9.6052
BOND        73
            1    37  38 1
            2    20  21 1
            3    37  39 1
            4    11  12 1
            5    34  40 1
            6    21  22 1
            7    40  41 1
            8    40  42 1 #Down
            9    22  23 1
            10   42  43 1
            11   12  13 1
            12   43  44 1
            13   22  24 2
            14   41  45 2
            15    2   3 2
            16   41  46 1
            17   20  25 1
            18   46  47 1
            19   13  14 1
            20   47  48 1
            21   23  26 1
            22   48  49 1
            23    7   8 1
            24   47  50 1 #Up
            25   26  27 1
            26   50  51 1
            27   14  15 1
            28   50  52 1
            29    8  49 1
            30   27  28 1
            31    7  53 1
            32    3   4 1
            33    8  54 1 #Up
            34   28  29 1
            35   48  55 2
            36   15  16 1
            37   54  56 1
            38   26  30 1 #Up
            39   56  57 2
            40    4   5 1 #Down
            41   56  58 1
            42    4  53 1
            43   30  31 1
            44    3  59 1
            45   16  17 1
            46   31  32 1
            47   60  61 1
            48   61  25 1
            49   60  59 1
            50    9  10 1
            51   60  62 1 #Up
            52   62  63 1
            53   17  18 1
            54   63  64 1
            55   29  33 1
            56   63  65 1
            57    5   6 1
            58   32  66 2
            59   33  34 1
            60   10  67 1
            61   18  19 1
            62   61  68 2
            63   33  35 2
            64    7  69 2
            65   10  11 1
            66   27  70 2
            67   29  36 1 #Up
            68    6  71 1
            69   19  20 1
            70   36  37 1
            71   43  72 1
            72    6   1 1
            73   32  73 1


entry: C12044
name: --- - Rifamycin - Rifamycin SV
formula: C37H47NO12
kcf:
ATOM        50
            1   C8y C     7.0249   -7.2697
            2   C8y C     6.3282   -6.0542
            3   C8y C     6.3247   -6.8625
            4   C8x C     7.7244   -6.8686
            5   C8y C     5.6329   -7.2667
            6   C5x C     5.6337   -8.0765
            7   C8y C     4.9240   -6.8715
            8   C1y C     4.2307   -5.6612
            9   C8y C     4.9261   -6.0693
            10  C8y C     5.6282   -5.6727
            11  C1y C     4.2373   -4.8566
            12  C1y C     4.9393   -4.4600
            13  C1y C     5.6490   -3.2625
            14  C1y C     4.9475   -3.6570
            15  C1y C     6.3382   -3.6712
            16  O1a O     6.3291   -4.4705
            17  C1y C     7.0369   -3.2793
            18  C2x C     7.7224   -3.6868
            19  C2y C     9.0955   -4.5004
            20  C2x C     9.1055   -3.7041
            21  C2x C     8.4189   -3.2973
            22  C5x C     8.3990   -4.8898
            23  C8y C     7.0132   -5.6569
            24  C8y C     7.6938   -6.0654
            25  N1x N     8.3846   -5.6818
            26  O5x O     6.2049   -8.6512
            27  C1y C     3.5306   -6.0626
            28  C2x C     3.5286   -6.8678
            29  C2x C     2.8285   -7.2645
            30  O2x O     2.8229   -8.0675
            31  C1z C     4.2134   -8.0772
            32  O2x O     4.2190   -7.2742
            33  C1a C     4.2083   -8.8833
            34  C1a C     9.7882   -4.9133
            35  O2a O     2.8300   -5.6560
            36  C1a C     2.1308   -6.0577
            37  C1a C     3.5292   -5.2542
            38  C1a C     5.6531   -2.4542
            39  C1a C     7.0461   -2.4710
            40  O7a O     3.5428   -4.4467
            41  O1a O     4.2506   -3.2400
            42  C7a C     2.8375   -4.0417
            43  C1a C     2.1402   -4.4466
            44  O7a O     2.8366   -3.2333
            45  O1a O     7.0193   -4.8486
            46  O1a O     5.6208   -4.8625
            47  C1a C     4.2333   -4.0542
            48  O1a O     7.0214   -8.0780
            49  O5x O     7.7075   -4.4750
            50  C1a C     4.9208   -5.2417
BOND        53
            1     9  10 2
            2    23  24 2
            3    24  25 1
            4    25  22 1
            5    12  11 1
            6     6  26 2
            7    11   8 1
            8    28  27 1
            9    23   2 1
            10    5   3 1
            11   15  13 1
            12   13  14 1
            13   28  29 2
            14   29  30 1
            15   31  32 1
            16   30  31 1
            17   31   6 1
            18   14  12 1
            19   31  33 1 #Down
            20    5   7 2
            21   19  34 1
            22    6   5 1
            23   27  35 1 #Down
            24    2  10 1
            25   35  36 1
            26   15  16 1 #Down
            27    8  37 1 #Down
            28   14  41 1 #Down
            29   18  17 1
            30   13  38 1 #Down
            31   17  15 1
            32   17  39 1 #Up
            33   32   7 1
            34   11  40 1 #Up
            35    7   9 1
            36    8  27 1
            37   40  42 1
            38    2   3 2
            39   42  43 1
            40   22  19 1
            41   42  44 2
            42   19  20 2
            43   23  45 1
            44   20  21 1
            45   10  46 1
            46   21  18 2
            47   12  47 1 #Up
            48    3   1 1
            49    1  48 1
            50    1   4 2
            51   22  49 2
            52    4  24 1
            53    9  50 1


entry: C12045
formula: C32H43ClN2O9
name:
--- 
- Ansamitocin P3
- Ansamitosin P3
- Antibiotic C15003P3
- C15003P3
- Maytansinol isobutyrate
- 2'-De(acetylmethylamino)-2'-methylmaytansine

kcf:
ATOM        44
            1   C1z C    16.1663  -15.2987
            2   C1y C    15.3394  -15.2972
            3   C1y C    16.5716  -16.0141
            4   O2x O    15.7517  -16.0128
            5   C1a C    16.5732  -14.5845
            6   C1y C    14.8083  -14.6651
            7   C1x C    17.3916  -16.0189
            8   O7a O    16.1614  -16.7180
            9   C1y C    14.8247  -13.6818
            10  C1a C    14.0231  -14.9159
            11  C5x C    17.8062  -15.3083
            12  C7a C    16.5667  -17.4376
            13  C1x C    15.5366  -13.2970
            14  O7x O    14.0828  -13.3196
            15  N1y N    18.6296  -15.3132
            16  O5x O    17.3897  -14.5894
            17  C1c C    17.3867  -17.4424
            18  O7a O    16.1495  -18.1483
            19  C1z C    15.5137  -12.5046
            20  C7x C    14.0876  -12.4962
            21  C8y C    19.0365  -14.6060
            22  C1a C    19.0281  -16.0251
            23  C1a C    17.8048  -16.7242
            24  C1y C    16.2326  -12.0951
            25  N1x N    14.8067  -12.0832
            26  O1a O    15.5118  -11.6776
            27  O7x O    13.3769  -12.0748
            28  C8x C    19.0585  -13.7895
            29  C8y C    19.7402  -15.0300
            30  C2x C    16.9475  -12.5164
            31  O2a O    16.2305  -11.2646
            32  C8y C    19.7775  -13.3868
            33  C8y C    20.4590  -14.6385
            34  X   Cl   19.7284  -15.8533
            35  C2x C    17.6664  -12.1138
            36  C1a C    16.9503  -10.8558
            37  C8x C    20.4776  -13.8185
            38  C1x C    19.7927  -12.5634
            39  O2a O    21.1662  -15.0488
            40  C2x C    18.3735  -12.5386
            41  C2y C    19.0888  -12.1429
            42  C1a C    21.8858  -14.6435
            43  C1a C    19.0903  -11.3159
            44  C1a C    17.7958  -18.1545
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   19  26 1 #Down
            26   20  27 2
            27   21  28 2
            28   21  29 1
            29   24  30 1
            30   24  31 1 #Down
            31   28  32 1
            32   29  33 2
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   32  37 2
            37   32  38 1
            38   33  39 1
            39   35  40 1
            40   38  41 1
            41   39  42 1
            42   41  43 1
            43    2   4 1 #Up
            44   20  25 1
            45   33  37 1
            46   40  41 2
            47   17  44 1


entry: C12046
name: --- - Teicoplanin A2-2 - Teichomycin A2 factor 2
formula: C88H97Cl2N9O33
comment: Component of Teicoplanin [DR:D02142]
kcf:
ATOM        132
            1   C1y C    43.8180  -19.1392
            2   O2x O    45.0350  -19.8055
            3   C1y C    46.2312  -19.0782
            4   C1y C    46.1995  -17.6786
            5   C1y C    44.9824  -17.0123
            6   C1y C    43.7862  -17.7396
            7   C1y C    34.2300  -22.9600
            8   C8y C    42.6300  -22.3300
            9   C8y C    41.4400  -23.0300
            10  C8y C    43.8200  -22.9600
            11  C8x C    41.4400  -24.4300
            12  O2x O    40.2500  -22.3300
            13  C8x C    43.8200  -24.3600
            14  O2x O    45.0800  -22.2600
            15  C8y C    42.7000  -25.0600
            16  C8y C    39.0600  -23.0300
            17  C8y C    46.2700  -22.9600
            18  C1y C    42.7000  -27.2300
            19  C8y C    39.0600  -24.4300
            20  C8x C    37.8000  -22.3300
            21  C8y C    47.4600  -22.2600
            22  C8x C    46.2700  -24.2900
            23  C5x C    41.5800  -27.9300
            24  N1x N    43.9600  -27.8600
            25  C8x C    37.8700  -25.1300
            26  X   Cl   40.2500  -25.1300
            27  C8x C    36.6800  -23.0300
            28  C8x C    48.6500  -22.8900
            29  X   Cl   47.4600  -20.8600
            30  C8x C    47.5300  -24.9900
            31  N1x N    40.3200  -27.2300
            32  O5x O    41.5800  -29.3300
            33  C5x C    45.1500  -27.1600
            34  C8y C    36.6800  -24.4300
            35  C8y C    48.6500  -24.2900
            36  C1y C    39.2000  -27.9300
            37  C1y C    46.3400  -27.7900
            38  O5x O    45.1500  -25.7600
            39  C1y C    35.4900  -25.2000
            40  C1x C    49.9100  -24.9900
            41  C8y C    39.2000  -29.3300
            42  C5x C    37.9400  -27.2300
            43  N1x N    47.5300  -27.0900
            44  C1y C    35.4900  -27.2300
            45  O2a O    34.2300  -24.5000
            46  C1y C    49.9100  -27.0900
            47  C8x C    37.9400  -30.0300
            48  C8x C    40.3900  -30.0300
            49  N1x N    36.7500  -27.9300
            50  C5x C    48.7200  -27.7900
            51  C5x C    34.3000  -28.0000
            52  C8y C    37.9400  -31.4300
            53  C8x C    40.3900  -31.4300
            54  O5x O    48.7200  -29.1900
            55  N1x N    34.3000  -29.3300
            56  O5x O    33.0400  -27.3000
            57  C8y C    36.7500  -32.1300
            58  C8y C    39.2000  -32.1300
            59  C1y C    35.5600  -30.0300
            60  C8y C    35.5600  -31.4300
            61  C8y C    36.7500  -33.5300
            62  O1a O    39.2000  -33.5300
            63  C6a C    33.2500  -31.4300
            64  C8x C    34.4400  -32.1300
            65  C8x C    35.6300  -34.2300
            66  O2a O    38.0100  -34.2300
            67  O6a O    31.8500  -31.4300
            68  O6a O    33.2500  -32.8300
            69  C8y C    34.4400  -33.5300
            70  O1a O    33.1800  -34.3000
            71  C1y C    38.0100  -35.6300
            72  C8y C    46.3400  -29.1900
            73  C8x C    45.1500  -29.8900
            74  C8y C    45.1500  -31.2900
            75  C8x C    46.3400  -31.9900
            76  C8y C    47.5300  -31.2900
            77  C8x C    47.5300  -29.8900
            78  O1a O    43.9600  -31.9900
            79  O5x O    37.9400  -25.8300
            80  O2x O    48.7453  -31.9851
            81  C8y C    48.7511  -33.3897
            82  C8y C    47.5185  -34.1086
            83  C8x C    47.5246  -35.5085
            84  C8x C    48.7401  -36.2032
            85  C8y C    49.9728  -35.4843
            86  C8x C    49.9666  -34.0843
            87  O1a O    46.3038  -33.4144
            88  C1y C    51.1962  -36.1835
            89  C5x C    52.3831  -35.4911
            90  O5x O    53.5807  -36.1756
            91  N1x N    52.3853  -27.7851
            92  N1a N    51.2025  -37.5896
            93  O2a O    42.5986  -19.8804
            94  C1b C    47.4479  -19.7447
            95  N1b N    42.5725  -17.0746
            96  O1a O    48.6552  -19.0110
            97  O1a O    45.0906  -15.6113
            98  O1a O    47.3821  -16.9599
            99  O2x O    35.4424  -22.2600
            100 C1y C    35.4424  -20.8600
            101 C1y C    34.2300  -20.1600
            102 C1y C    33.0176  -20.8600
            103 C1y C    33.0176  -22.2600
            104 C1b C    36.6379  -20.1696
            105 O1a O    31.8221  -20.1696
            106 O1a O    34.2300  -18.7600
            107 N1b N    31.8221  -22.9504
            108 C5a C    31.8220  -24.3597
            109 C1a C    30.6306  -25.0478
            110 O5a O    33.0554  -25.0721
            111 O1a O    37.8253  -20.8551
            112 C1y C    36.7976  -36.3300
            113 C1y C    36.7976  -37.7300
            114 C1y C    38.0100  -38.4300
            115 C1y C    39.2224  -37.7300
            116 O2x O    39.2224  -36.3300
            117 O1a O    38.0100  -39.8300
            118 O1a O    35.6021  -35.6396
            119 C1b C    40.4179  -38.4204
            120 O1a O    35.6021  -38.4204
            121 O1a O    41.6053  -37.7349
            122 C5a C    42.5413  -15.6801
            123 C1b C    41.3279  -15.0152
            124 O5a O    43.7514  -14.9448
            125 C1b C    40.0954  -15.7634
            126 C1b C    38.8736  -15.0933
            127 C1b C    37.6476  -15.8371
            128 C1b C    36.4227  -15.1649
            129 C1b C    35.1979  -15.9077
            130 C1c C    33.9727  -15.2350
            131 C1a C    32.7478  -15.9775
            132 C1a C    33.9428  -13.8600
BOND        145
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Up
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110   7  99 1
            111  99 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115   7 103 1
            116 100 104 1 #Up
            117 102 105 1 #Up
            118 101 106 1 #Down
            119 103 107 1 #Down
            120 107 108 1
            121 108 109 1
            122 108 110 2
            123 104 111 1
            124  71 112 1
            125 112 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129  71 116 1
            130 114 117 1 #Up
            131 112 118 1 #Down
            132 115 119 1 #Down
            133 113 120 1 #Down
            134 119 121 1
            135  95 122 1
            136 122 123 1
            137 122 124 2
            138 123 125 1
            139 125 126 1
            140 126 127 1
            141 127 128 1
            142 128 129 1
            143 129 130 1
            144 130 131 1
            145 130 132 1


entry: C12047
name: --- - Nanchangmycin
formula: C47H78O14
kcf:
ATOM        61
            1   C1z C    10.8372   -5.2387
            2   O2x O    11.5853   -5.8501
            3   C1y C    11.2495   -4.5822
            4   C1y C    12.3820   -5.2944
            5   C1x C    12.0219   -4.6098
            6   C1y C    13.2787   -5.2935
            7   O2x O    13.6596   -5.9649
            8   C1y C    13.6665   -4.6297
            9   C1z C    14.4325   -5.9726
            10  C1x C    14.4359   -4.6331
            11  C1a C    13.2753   -3.9507
            12  C1y C    14.8203   -5.3046
            13  C1b C    15.2260   -5.9649
            14  O1a O    14.4290   -6.7626
            15  C1a C    15.6007   -5.3011
            16  O1a O    15.6248   -6.6542
            17  C1a C    11.2413   -3.8060
            18  C1z C     6.8425   -5.2564
            19  O2x O     7.6119   -5.8367
            20  O2x O     6.4505   -5.9243
            21  C1x C     7.2268   -4.5816
            22  C1x C     6.4540   -4.5850
            23  C1z C     8.3882   -5.2529
            24  C1y C     5.6777   -5.9209
            25  C1x C     7.9997   -4.5816
            26  C1y C     5.6846   -4.5850
            27  C1c C     5.2899   -6.5923
            28  C1y C     5.2968   -5.2529
            29  O1a O     5.2933   -3.9025
            30  C2b C     4.5136   -6.5923
            31  C1a C     5.6708   -7.2602
            32  C1a C     4.5205   -5.2460
            33  C2c C     4.1234   -7.2646
            34  C5a C     3.3471   -7.2646
            35  C1a C     4.5136   -7.9370
            36  C1y C     9.2833   -5.2500
            37  C1x C     9.2791   -4.3500
            38  C1y C    10.0540   -3.8964
            39  C1y C    10.8330   -4.3428
            40  O2x O    10.0623   -5.6923
            41  O2a O    10.0498   -3.0006
            42  C1y C     9.2708   -2.5543
            43  O2x O     9.2624   -1.6584
            44  C1y C     8.4772   -1.2157
            45  C1y C     7.7086   -1.6729
            46  C1x C     7.7169   -2.5728
            47  C1x C     8.4980   -3.0114
            48  C1a C     8.4689   -0.3198
            49  O2a O     6.9234   -1.2342
            50  C1a C     6.9150   -0.3342
            51  C1c C     2.9568   -7.9370
            52  C1b C     2.1749   -7.9292
            53  C1c C     1.7794   -8.6026
            54  O5a O     2.9568   -6.5923
            55  C1a C     3.3438   -8.6112
            56  C1a C     2.1615   -9.2835
            57  C6a C     0.9916   -8.6001
            58  O6a O     0.6040   -7.9160
            59  O6a O     0.5998   -9.2775
            60  C1a C     8.3833   -6.1459
            61  C1a C    10.8249   -3.4459
BOND        66
            1    18  22 1
            2    10  12 1
            3    30  33 2
            4     4   6 1
            5    33  34 1
            6     1   3 1
            7    33  35 1
            8     3  17 1 #Up
            9    23  36 1
            10    4   2 1
            11   36  37 1
            12    3   5 1
            13   37  38 1
            14    4   5 1
            15   38  39 1
            16   39   1 1
            17    1   2 1 #Up
            18    1  40 1 #Down
            19   36  40 1
            20    6   7 1
            21    6   8 1
            22   38  41 1 #Down
            23    7   9 1
            24   42  41 1 #Down
            25    8  10 1
            26   42  43 1
            27    8  11 1 #Up
            28   43  44 1
            29    9  12 1
            30   44  45 1
            31    9  13 1 #Down
            32   45  46 1
            33    9  14 1 #Up
            34   46  47 1
            35   42  47 1
            36   12  15 1 #Up
            37   44  48 1 #Down
            38   13  16 1
            39   45  49 1 #Down
            40   23  19 1
            41   49  50 1
            42   24  20 1
            43   34  51 1
            44   21  25 1
            45   51  52 1
            46   22  26 1
            47   52  53 1
            48   24  27 1
            49   34  54 2
            50   24  28 1
            51   51  55 1 #Down
            52   26  29 1 #Up
            53   53  56 1 #Down
            54   27  30 1
            55   53  57 1
            56   27  31 1 #Up
            57   57  58 2
            58   28  32 1 #Down
            59   57  59 1
            60   23  25 1
            61   26  28 1
            62   23  60 1 #Down
            63   18  19 1 #Up
            64   39  61 1 #Up
            65   18  20 1
            66   18  21 1 #Down


entry: C12048
name: --- - Griseorhodin A
formula: C25H16O12
kcf:
ATOM        37
            1   O2x O     4.6827   -3.8703
            2   C1z C     4.2702   -4.5847
            3   C2y C     0.1375   -4.1708
            4   C2x C     0.1375   -4.9958
            5   C5x C     0.8537   -5.4083
            6   C5x C     0.8537   -3.7583
            7   C8y C     1.5657   -4.1708
            8   C8y C     1.5668   -4.9958
            9   C8y C     2.2818   -5.4074
            10  C8y C     2.2796   -3.7574
            11  C8y C     2.9946   -4.1690
            12  C8y C     2.9939   -4.9982
            13  C1y C     3.7823   -5.2552
            14  O2x O     3.7835   -3.9135
            15  C8y C     5.5077   -3.8703
            16  C8y C     5.9161   -4.5853
            17  C8x C     6.7395   -4.5892
            18  C8y C     5.9227   -3.1590
            19  C8y C     6.7462   -3.1629
            20  C8y C     7.1526   -3.8754
            21  C8x C     7.9728   -3.8797
            22  C8y C     8.3867   -3.1715
            23  O7x O     7.9803   -2.4590
            24  C8y C     7.1600   -2.4547
            25  C1a C     9.2116   -3.1758
            26  O7x O     6.7513   -1.7381
            27  O5x O     0.8547   -2.9333
            28  O5x O     0.8545   -6.2333
            29  O1a O     2.2815   -6.2324
            30  O1a O     2.2786   -2.9324
            31  O1a O     3.7750   -6.0792
            32  C1y C     5.5077   -5.2992
            33  C1y C     4.6820   -5.3029
            34  O2x O     5.1026   -6.0166
            35  O1a O     5.5136   -2.4427
            36  O2a O    -0.5768   -3.7580
            37  C1a C    -1.2914   -4.1701
BOND        43
            1    15  16 2
            2    16  17 1
            3    17  20 2
            4    19  18 2
            5    18  15 1
            6    32  16 1
            7    15   1 1
            8     7   8 2
            9     8   9 1
            10    9  12 2
            11   11  10 2
            12   19  20 1
            13   20  21 1
            14   21  22 2
            15   22  23 1
            16   23  24 1
            17   24  19 1
            18   10   7 1
            19   22  25 1
            20    1   2 1
            21   24  26 2
            22    3  36 1
            23    3   4 2
            24    6  27 2
            25    4   5 1
            26    5  28 2
            27    5   8 1
            28    9  29 1
            29   11  12 1
            30   10  30 1
            31   12  13 1
            32   13  31 1
            33   13   2 1
            34    2  14 1
            35   14  11 1
            36   32  33 1
            37   32  34 1
            38   34  33 1
            39    7   6 1
            40   18  35 1
            41    6   3 1
            42    2  33 1
            43   36  37 1


entry: C12049
name: --- - Neocarzinostatin chromophore
formula: C35H33NO12
kcf:
ATOM        48
            1   C1x C    26.7092  -11.2886
            2   O7x O    27.1508   -9.9764
            3   C7x C    26.0246   -9.1550
            4   O7x O    24.9062   -9.9764
            5   C1y C    25.3328  -11.2886
            6   C2y C    20.9335  -12.9985
            7   C2y C    21.3752  -11.6863
            8   C2x C    20.2490  -10.8649
            9   C1y C    19.1306  -11.6863
            10  C1y C    19.5572  -12.9985
            11  C0  C    23.8328  -12.3620
            12  C0  C    22.5669  -12.0172
            13  C0  C    23.8347  -14.3551
            14  C0  C    22.6470  -14.3764
            15  C2x C    21.3937  -14.3743
            16  C1z C    25.1715  -12.7213
            17  C1y C    25.1607  -14.0688
            18  O2x O    26.3339  -13.3970
            19  O7x O    26.0221   -7.7131
            20  O7a O    17.7115  -11.2443
            21  C7a C    17.7438   -9.8013
            22  C8y C    16.4866   -9.0929
            23  C8y C    16.4734   -7.6511
            24  C8x C    15.2177   -6.9427
            25  C8x C    13.9776   -7.6761
            26  C8y C    13.9907   -9.1179
            27  C8y C    15.2465   -9.8263
            28  O7a O    18.9852   -9.0679
            29  O1a O    17.7150   -6.9177
            30  C8y C    12.7493   -9.8513
            31  C8x C    12.7171  -11.2931
            32  C8x C    15.2611  -11.2681
            33  C8y C    14.0195  -12.0014
            34  O2a O    13.9873  -13.4433
            35  C1a C    11.4936   -9.1429
            36  C1a C    15.2899  -14.1516
            37  O2a O    18.7100  -14.1649
            38  C1y C    18.7133  -15.5867
            39  C1y C    17.5026  -16.2895
            40  C1y C    17.5059  -17.6895
            41  C1y C    18.7200  -18.3867
            42  C1y C    19.9308  -17.6838
            43  O2x O    19.9274  -16.2838
            44  N1b N    16.2853  -15.5906
            45  C1a C    15.0773  -16.2919
            46  O1a O    18.7233  -19.7866
            47  O1a O    16.2920  -18.3943
            48  C1a C    21.1430  -18.3798
BOND        54
            1    22  23 2
            2    22  27 1
            3    12   7 1
            4    23  24 1
            5    17  13 1
            6    24  25 2
            7    13  14 3
            8    25  26 1
            9     6  15 2
            10   26  27 2
            11   15  14 1
            12   21  28 2
            13    6   7 1
            14   23  29 1
            15    7   8 2
            16   26  30 1
            17    8   9 1
            18   30  31 2
            19   10   6 1
            20   27  32 1
            21    9  10 1
            22   32  33 2
            23   31  33 1
            24    5   1 1
            25   33  34 1
            26    5   4 1 #Down
            27   30  35 1
            28   16  17 1
            29   34  36 1
            30   16  18 1 #Down
            31   17  18 1 #Down
            32   16   5 1
            33    1   2 1
            34    3  19 2
            35    2   3 1
            36    9  20 1 #Down
            37    3   4 1
            38   20  21 1
            39   16  11 1
            40   21  22 1
            41   11  12 3
            42   10  37 1 #Up
            43   38  37 1 #Up
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   38  43 1
            50   39  44 1 #Up
            51   44  45 1
            52   41  46 1 #Down
            53   40  47 1 #Down
            54   42  48 1 #Down


entry: C12050
name: --- - Everninomycin - Everninomicin
formula: C70H97Cl2NO38
kcf:
ATOM        111
            1   C1z C    18.1291  -15.8958
            2   C1x C    17.7209  -16.6083
            3   C1y C    17.7127  -15.1839
            4   C1y C    16.8920  -15.1886
            5   O2x O    16.4837  -15.9052
            6   C1y C    16.9001  -16.6130
            7   C1y C    16.0791  -18.0375
            8   C1x C    15.2583  -18.0333
            9   C1y C    14.8464  -18.7415
            10  O2x O    15.2511  -19.4540
            11  C1y C    16.0719  -19.4581
            12  C1y C    16.4880  -18.7499
            13  C1y C    14.0282  -17.3124
            14  C1x C    13.6115  -16.6041
            15  C1z C    12.7868  -16.6066
            16  O2x O    12.3786  -17.3174
            17  C1y C    12.7911  -18.0341
            18  C1y C    13.6159  -18.0316
            19  C1y C    11.7572  -15.7223
            20  C1z C    12.4586  -15.3020
            21  O2x O    11.7684  -16.5430
            22  O2x O    13.1744  -15.7007
            23  C1z C    19.4361  -11.5483
            24  C1y C    19.8445  -12.2609
            25  C1y C    20.6615  -12.2636
            26  C1y C    21.0701  -11.5536
            27  C1x C    20.6660  -10.8495
            28  O2x O    19.8490  -10.8469
            29  O2x O    19.4297  -12.9699
            30  O2x O    21.0675  -12.9751
            31  C1x C    20.2731  -13.5484
            32  C1y C    18.1658  -12.0297
            33  C1y C    18.1416  -11.2130
            34  O2x O    18.8940  -12.4174
            35  O2x O    18.8374  -10.7804
            36  C1y C    11.0667  -11.2041
            37  C1y C    11.0667  -12.0250
            38  C1y C    11.7787  -12.4375
            39  C1y C    12.4866  -12.0250
            40  C1y C    12.4866  -11.2041
            41  O2x O    11.7787  -10.7958
            42  O2a O    13.1971  -10.7964
            43  C1y C    13.9113  -11.2052
            44  C1y C    13.9074  -12.0249
            45  C1y C    14.6175  -12.4380
            46  C1y C    15.3239  -12.0260
            47  O2x O    15.3245  -11.2051
            48  C1y C    14.6187  -10.7963
            49  O2a O    16.0380  -12.4390
            50  C1y C    16.7486  -12.0271
            51  C1y C    17.4552  -12.4416
            52  C1x C    17.4564  -10.7999
            53  O2x O    16.7458  -11.2077
            54  O7a O    21.8910  -11.5562
            55  C7a C    22.3013  -12.2679
            56  C8y C    23.1221  -12.2705
            57  O7a O    21.8865  -12.9810
            58  C8y C    23.5290  -12.9833
            59  C8x C    24.3498  -12.9859
            60  C8y C    24.7647  -12.2728
            61  C8x C    24.3543  -11.5611
            62  C8y C    23.5336  -11.5585
            63  C1a C    23.1177  -13.6919
            64  O1a O    23.1215  -10.8522
            65  O1a O    25.5854  -12.2754
            66  O1a O    12.9750  -12.3125
            67  O1a O    13.5291  -12.8126
            68  O2a O    14.6169  -13.2588
            69  C1a C    15.3226  -13.6676
            70  C1b C    14.6180   -9.9755
            71  O2a O    15.3237   -9.5623
            72  C1a C    16.0385   -9.9742
            73  O1a O    17.4530  -13.2624
            74  O2a O    10.3524  -12.4379
            75  C1a C     9.6461  -12.0258
            76  C1a C    10.3524  -10.7955
            77  O2a O    11.7708  -13.2583
            78  C1y C    11.7666  -14.0791
            79  O2x O    11.0543  -14.4839
            80  C1y C    11.0501  -15.3047
            81  C1y C    12.4749  -14.4911
            82  O1a O    13.1873  -14.0864
            83  C1a C    10.3336  -15.7136
            84  O1a O    14.8491  -17.3099
            85  C1a C    12.3850  -18.7456
            86  C1a C    13.1667  -14.8875
            87  O2a O    14.0305  -18.7406
            88  O2a O    16.4952  -17.3251
            89  C1a C    16.3183  -20.1289
            90  O7a O    17.3131  -18.7540
            91  C7a C    17.7178  -19.4665
            92  C8y C    18.5386  -19.4706
            93  O7a O    17.3059  -20.1746
            94  C8y C    18.9443  -20.1798
            95  C8y C    19.7652  -20.1840
            96  C8y C    20.1771  -19.4758
            97  C8y C    19.7724  -18.7634
            98  C8y C    18.9515  -18.7592
            99  O1a O    20.9979  -19.4800
            100 X   Cl   20.1699  -20.9005
            101 O2a O    18.5277  -20.8919
            102 C1a C    17.7069  -20.8871
            103 O2a O    18.1210  -14.4713
            104 C1a C    16.4796  -14.4807
            105 C1a C    18.7083  -15.3083
            106 C1a C    18.9417  -14.4709
            107 X   Cl   20.1843  -18.0552
            108 C1a C    18.5407  -18.0479
            109 N2b N    18.8092  -16.3526 #+
            110 O3a O    18.8051  -17.1735
            111 O0  O    19.5681  -16.0388 #-
BOND        123
            1    52  53 1
            2    53  50 1
            3    24  25 1
            4    26  54 1 #Up
            5    25  26 1
            6    54  55 1
            7    26  27 1
            8    55  56 1
            9    27  28 1
            10   55  57 2
            11   28  23 1
            12    1   3 1
            13   24  29 1 #Up
            14    3   4 1
            15   25  30 1 #Down
            16   56  58 2
            17   58  59 1
            18   59  60 2
            19   60  61 1
            20   61  62 2
            21   62  56 1
            22    4   5 1
            23   58  63 1
            24   29  31 1
            25   62  64 1
            26   30  31 1
            27   60  65 1
            28   13  14 1
            29   39  66 1 #Down
            30   14  15 1
            31   44  67 1 #Up
            32   32  33 1
            33   45  68 1
            34   15  16 1
            35   68  69 1
            36   32  34 1 #Up
            37   48  70 1 #Up
            38   16  17 1
            39   70  71 1
            40   33  35 1 #Down
            41   71  72 1
            42   34  23 1
            43   51  73 1 #Up
            44   23  35 1 #Down
            45   37  74 1 #Up
            46   17  18 1
            47   74  75 1
            48   18  13 1
            49   36  76 1 #Up
            50    5   6 1
            51   38  77 1 #Down
            52    7   8 1
            53   78  77 1 #Up
            54   19  20 1
            55    8   9 1
            56   36  37 1
            57   78  79 1
            58   79  80 1
            59   80  19 1
            60   20  81 1
            61   81  78 1
            62   37  38 1
            63   81  82 1 #Up
            64   38  39 1
            65   80  83 1 #Up
            66   39  40 1
            67   13  84 1 #Up
            68   40  41 1
            69   17  85 1 #Up
            70   41  36 1
            71   20  86 1 #Down
            72   19  21 1 #Down
            73   18  87 1 #Down
            74    9  87 1 #Up
            75   40  42 1 #Up
            76    7  88 1 #Up
            77    6  88 1 #Up
            78    9  10 1
            79   11  89 1 #Up
            80   42  43 1
            81   12  90 1 #Down
            82   20  22 1 #Up
            83   90  91 1
            84   21  15 1
            85   91  92 1
            86   22  15 1
            87   91  93 2
            88   10  11 1
            89   11  12 1
            90   43  44 1
            91   44  45 1
            92   45  46 1
            93   92  94 2
            94   94  95 1
            95   95  96 2
            96   96  97 1
            97   97  98 2
            98   98  92 1
            99   46  47 1
            100  96  99 1
            101  47  48 1
            102  95 100 1
            103  48  43 1
            104  94 101 1
            105  12   7 1
            106 101 102 1
            107  46  49 1 #Up
            108   3 103 1 #Down
            109   6   2 1
            110   4 104 1 #Up
            111  50  49 1 #Down
            112   1 105 1 #Down
            113 103 106 1
            114   2   1 1
            115  97 107 1
            116  23  24 1
            117  98 108 1
            118  50  51 1
            119  51  32 1
            120 109 110 2
            121  33  52 1
            122 109 111 1
            123   1 109 1 #Up


entry: C12051
name: --- - Micrococcin - Micrococcin P1 - BRN1070340
formula: C48H49N13O9S6
kcf:
ATOM        76
            1   C8y C     5.7508   -7.0640
            2   C5a C     6.4633   -6.6515
            3   N1b N     7.1758   -7.0640
            4   C2c C     7.8883   -6.6515
            5   C5a C     8.6008   -7.0640
            6   N1b N     9.3133   -6.6515
            7   C1b C    10.0258   -7.0640
            8   C1c C    10.7383   -6.6515
            9   C1a C    11.4508   -7.0640
            10  C1c C     2.8681  -18.3167
            11  C1a C     2.2738  -18.8931
            12  C1a C     3.4403  -18.9109
            13  C8y C     2.8999  -13.7417
            14  C1y C     3.6124  -14.1501
            15  C1c C     4.3249  -13.7376
            16  C1a C     5.0374  -14.1459
            17  C8y C     3.4500  -16.9042
            18  S2x S     4.2068  -17.2368
            19  C8x C     4.7569  -16.6219
            20  C8y C     4.3421  -15.9089
            21  N5x N     3.5357  -16.0829
            22  C5x C     4.6752  -15.1541
            23  C8y C     1.1166  -16.9125
            24  N5x N     0.8041  -12.4251
            25  C8y C     1.0609  -11.6409
            26  S2x S     0.3916  -11.1542
            27  C8x C    -0.2776  -11.6409
            28  C8y C    -0.0209  -12.4251
            29  C8y C     2.4874  -12.4667
            30  C8x C     1.8141  -12.9534
            31  S2x S     2.0708  -13.7417
            32  N5x N     3.1567  -12.9534
            33  C8y C     2.4886  -11.6417
            34  N5x N     3.2043  -11.2313
            35  C8y C     3.2055  -10.4063
            36  C8x C     2.4916   -9.9928
            37  C8x C     1.7766  -10.4043
            38  C8y C     1.7754  -11.2293
            39  C5x C    -0.2417  -13.2209
            40  N1x N    -0.9584  -13.6292
            41  C1y C    -1.3750  -14.3417
            42  C1c C    -2.2000  -14.3371
            43  O1a O    -2.6165  -15.0493
            44  C1a C    -2.6085  -13.6204
            45  C5x C    -0.9665  -15.0585
            46  N1x N    -1.3834  -15.7709
            47  C2y C    -0.9750  -16.4877
            48  C2b C    -1.3917  -17.1998
            49  C1a C    -2.2167  -17.1950
            50  O5x O    -0.1415  -15.0631
            51  O5x O     0.4091  -13.7278
            52  C8y C    -0.1500  -16.4925
            53  N5x N     0.3317  -17.1633
            54  C8x C     1.1225  -16.0879
            55  S2x S     0.3394  -15.8284
            56  C5x C     1.7000  -17.4959
            57  N1x N     2.2833  -16.9084
            58  C1y C     2.8666  -17.4917
            59  N1x N     3.8208  -14.9459
            60  O5x O     1.7014  -18.3209
            61  O1a O     4.3231  -12.9126
            62  C8y C     3.9206   -9.9949
            63  S2x S     4.6731  -10.3271
            64  C8x C     5.2260   -9.7147
            65  C8y C     4.8145   -8.9997
            66  N5x N     4.0073   -9.1701
            67  C8y C     5.0250   -8.1959
            68  N5x N     5.7990   -7.8936
            69  C8x C     4.9469   -6.8537
            70  S2x S     4.4983   -7.5531
            71  O5a O     6.4633   -5.8265
            72  C2b C     7.8883   -5.8265
            73  C1a C     7.1738   -5.4140
            74  O5a O     8.6008   -7.8890
            75  O1a O    10.7383   -5.8265
            76  O5x O     5.4152  -14.7893
BOND        83
            1    21  17 2
            2    41  40 1 #Down
            3     5   6 1
            4    41  42 1
            5    20  22 1
            6    42  43 1 #Down
            7     1   2 1
            8    42  44 1
            9     6   7 1
            10   41  45 1
            11   13  14 1
            12   45  46 1
            13    3   4 1
            14   46  47 1
            15   14  15 1
            16   47  48 2
            17    7   8 1
            18   48  49 1
            19   24  25 2
            20   45  50 2
            21   25  26 1
            22   39  51 2
            23   26  27 1
            24   47  52 1
            25   27  28 2
            26   28  24 1
            27   15  16 1
            28   52  53 2
            29   53  23 1
            30   23  54 2
            31   54  55 1
            32   55  52 1
            33   23  56 1
            34   56  57 1
            35    8   9 1
            36   58  57 1 #Up
            37   58  17 1
            38   29  30 2
            39   14  59 1 #Down
            40   59  22 1
            41   58  10 1
            42   31  13 1
            43   56  60 2
            44   32  29 1
            45   15  61 1 #Down
            46    4   5 1
            47   35  62 1
            48   29  33 1
            49   12  10 1
            50    2   3 1
            51   10  11 1
            52   62  63 1
            53   63  64 1
            54   64  65 2
            55   65  66 1
            56   66  62 2
            57   17  18 1
            58   65  67 1
            59   18  19 1
            60   33  34 2
            61   34  35 1
            62   67  68 2
            63   68   1 1
            64    1  69 2
            65   69  70 1
            66   70  67 1
            67   35  36 2
            68    2  71 2
            69   36  37 1
            70    4  72 2
            71   37  38 2
            72   72  73 1
            73   38  33 1
            74    5  74 2
            75   38  25 1
            76    8  75 1 #Up
            77   32  13 2
            78   30  31 1
            79   19  20 2
            80   22  76 2
            81   28  39 1
            82   20  21 1
            83   39  40 1


entry: C12052
name: --- - Thiocillin
formula: C49H51N13O8S6
kcf:
ATOM        76
            1   C8y C     5.7509   -7.0640
            2   C5a C     6.4634   -6.6515
            3   N1b N     7.1759   -7.0640
            4   C2c C     7.8884   -6.6515
            5   C5a C     8.6009   -7.0640
            6   N1b N     9.3134   -6.6515
            7   C1b C    10.0259   -7.0640
            8   C1c C    10.7384   -6.6515
            9   C1a C    11.4509   -7.0640
            10  C1c C     2.8682  -18.3167
            11  C1a C     2.2739  -18.8931
            12  C1a C     3.4404  -18.9109
            13  C8y C     2.9000  -13.7417
            14  C1y C     3.6125  -14.1501
            15  C1c C     4.3250  -13.7376
            16  C1a C     5.0375  -14.1459
            17  C8y C     3.4501  -16.9042
            18  S2x S     4.2069  -17.2368
            19  C8x C     4.7570  -16.6219
            20  C8y C     4.3422  -15.9089
            21  N5x N     3.5358  -16.0829
            22  C5x C     4.6753  -15.1541
            23  C8y C     1.1167  -16.9125
            24  N5x N     0.8042  -12.4251
            25  C8y C     1.0610  -11.6409
            26  S2x S     0.3917  -11.1542
            27  C8x C    -0.2775  -11.6409
            28  C8y C    -0.0208  -12.4251
            29  C8y C     2.4875  -12.4667
            30  C8x C     1.8142  -12.9534
            31  S2x S     2.0709  -13.7417
            32  N5x N     3.1568  -12.9534
            33  C8y C     2.4887  -11.6417
            34  N5x N     3.2044  -11.2313
            35  C8y C     3.2056  -10.4063
            36  C8x C     2.4917   -9.9928
            37  C8x C     1.7767  -10.4043
            38  C8y C     1.7755  -11.2293
            39  C5x C    -0.2416  -13.2209
            40  N1x N    -0.9583  -13.6292
            41  C1y C    -1.3749  -14.3417
            42  C1c C    -2.1999  -14.3371
            43  O1a O    -2.6164  -15.0493
            44  C1a C    -2.6084  -13.6204
            45  C5x C    -0.9664  -15.0585
            46  N1x N    -1.3833  -15.7709
            47  C2y C    -0.9749  -16.4877
            48  C2b C    -1.3916  -17.1998
            49  C1a C    -2.2166  -17.1950
            50  O5x O    -0.1414  -15.0631
            51  O5x O     0.4092  -13.7278
            52  C8y C    -0.1499  -16.4925
            53  N5x N     0.3318  -17.1633
            54  C8x C     1.1226  -16.0879
            55  S2x S     0.3395  -15.8284
            56  C5x C     1.7001  -17.4959
            57  N1x N     2.2834  -16.9084
            58  C1y C     2.8667  -17.4917
            59  N1x N     3.8209  -14.9459
            60  O5x O     1.7015  -18.3209
            61  C1a C     4.3232  -12.9126
            62  C8y C     3.9207   -9.9949
            63  S2x S     4.6732  -10.3271
            64  C8x C     5.2261   -9.7147
            65  C8y C     4.8146   -8.9997
            66  N5x N     4.0074   -9.1701
            67  C8y C     5.0251   -8.1959
            68  N5x N     5.7991   -7.8936
            69  C8x C     4.9470   -6.8537
            70  S2x S     4.4984   -7.5531
            71  O5a O     6.4634   -5.8265
            72  C2b C     7.8884   -5.8265
            73  C1a C     7.1739   -5.4140
            74  O5a O     8.6009   -7.8890
            75  O1a O    10.7384   -5.8265
            76  O5x O     5.4153  -14.7893
BOND        83
            1    21  17 2
            2    41  40 1 #Down
            3     5   6 1
            4    41  42 1
            5    20  22 1
            6    42  43 1 #Down
            7     1   2 1
            8    42  44 1
            9     6   7 1
            10   41  45 1
            11   13  14 1
            12   45  46 1
            13    3   4 1
            14   46  47 1
            15   14  15 1
            16   47  48 2
            17    7   8 1
            18   48  49 1
            19   24  25 2
            20   45  50 2
            21   25  26 1
            22   39  51 2
            23   26  27 1
            24   47  52 1
            25   27  28 2
            26   28  24 1
            27   15  16 1
            28   52  53 2
            29   53  23 1
            30   23  54 2
            31   54  55 1
            32   55  52 1
            33   23  56 1
            34   56  57 1
            35    8   9 1
            36   58  57 1 #Up
            37   58  17 1
            38   29  30 2
            39   14  59 1 #Down
            40   59  22 1
            41   58  10 1
            42   31  13 1
            43   56  60 2
            44   32  29 1
            45   15  61 1
            46    4   5 1
            47   35  62 1
            48   29  33 1
            49   12  10 1
            50    2   3 1
            51   10  11 1
            52   62  63 1
            53   63  64 1
            54   64  65 2
            55   65  66 1
            56   66  62 2
            57   17  18 1
            58   65  67 1
            59   18  19 1
            60   33  34 2
            61   34  35 1
            62   67  68 2
            63   68   1 1
            64    1  69 2
            65   69  70 1
            66   70  67 1
            67   35  36 2
            68    2  71 2
            69   36  37 1
            70    4  72 2
            71   37  38 2
            72   72  73 1
            73   38  33 1
            74    5  74 2
            75   38  25 1
            76    8  75 1 #Up
            77   32  13 2
            78   30  31 1
            79   19  20 2
            80   22  76 2
            81   28  39 1
            82   20  21 1
            83   39  40 1


entry: C12053
name: --- - Nosiheptide
formula: C51H43N13O12S6
kcf:
ATOM        82
            1   C1y C    25.4872  -23.8292
            2   C8y C    26.6322  -23.3257
            3   C1x C    25.4731  -26.1502
            4   C5a C    28.3570   -9.3447
            5   O5a O    29.6353   -9.3447
            6   N1a N    30.2746   -8.1941
            7   C5a C    29.6353   -7.1074
            8   C2c C    28.3570   -7.1074
            9   N1b N    27.7177   -8.2579
            10  O5a O    30.2746   -6.0207
            11  C2a C    27.7177   -6.0207
            12  C8y C    22.2723  -22.8322
            13  C8y C    24.9571  -17.9102
            14  N5x N    21.6970  -15.8647
            15  C8y C    22.0805  -14.6502
            16  S2x S    21.0578  -13.9471
            17  C8x C    20.0350  -14.6502
            18  C8y C    20.4186  -15.8647
            19  C8y C    24.3178  -15.9287
            20  C8x C    23.2950  -16.6957
            21  S2x S    23.6786  -17.9102
            22  N5x N    25.4045  -16.6957
            23  C8y C    24.3178  -14.6502
            24  N5x N    25.4045  -14.0109
            25  C8y C    25.4045  -12.7326
            26  C8y C    24.3178  -12.0933
            27  C8x C    23.1672  -12.7326
            28  C8y C    23.1672  -14.0109
            29  C5x C    20.0350  -17.0792
            30  N1x N    18.9484  -17.7185
            31  C1y C    18.4370  -18.9330
            32  C1c C    17.1586  -18.9330
            33  O1a O    16.4554  -20.0836
            34  C1a C    16.5193  -17.9102
            35  C5x C    19.0762  -20.0196
            36  N1x N    18.4370  -21.1063
            37  C2y C    19.0762  -22.1930
            38  C2b C    18.4370  -23.3436
            39  C1a C    17.1586  -23.3436
            40  O5x O    20.3546  -20.0196
            41  O5x O    21.0578  -17.9102
            42  C8y C    20.3546  -22.1930
            43  N5x N    21.0578  -23.2158
            44  C8x C    22.2723  -21.5538
            45  S2x S    21.0578  -21.1703
            46  C8y C    26.4911  -12.0933
            47  S2x S    27.6418  -12.6686
            48  C8x C    28.5366  -11.7098
            49  C8y C    27.8975  -10.5592
            50  N5x N    26.6190  -10.8148
            51  O1a O    24.3178  -10.8148
            52  C5x C    23.3034  -23.5880
            53  N1x N    24.4623  -23.0778
            54  O5x O    23.2911  -24.8708
            55  S2x S    27.7342  -23.9687
            56  C8x C    28.6863  -23.1194
            57  C8y C    28.1726  -21.9513
            58  N5x N    26.9031  -22.0788
            59  C5x C    28.8180  -20.8453
            60  O5x O    30.0708  -20.8512
            61  N1x N    28.1801  -19.7283
            62  C1y C    25.6883  -19.8538
            63  C1x C    26.4521  -18.5047
            64  S2x S    27.6953  -18.4558
            65  C5x C    28.2807  -17.3438
            66  C8y C    29.5588  -17.3579
            67  O5x O    27.6223  -16.2392
            68  C1y C    26.5724  -26.8009
            69  O1a O    26.6286  -28.0738
            70  C1x C    32.5861  -24.7462
            71  C8y C    30.2883  -18.3852
            72  C8y C    31.4908  -18.0089
            73  C8y C    31.5046  -16.7489
            74  N4x N    30.3104  -16.3465
            75  C8y C    32.5910  -18.6600
            76  C8x C    33.7051  -18.0328
            77  C8x C    33.7187  -16.7728
            78  C8x C    32.6185  -16.1216
            79  C1a C    29.8855  -19.5793
            80  C7x C    27.6754  -26.1798
            81  O7x O    28.7871  -26.8379
            82  O7x O    27.6191  -24.8778
BOND        91
            1     1   2 1
            2     1   3 1
            3     7  10 2
            4    42  43 2
            5    43  12 1
            6    12  44 2
            7    44  45 1
            8    45  42 1
            9     4   5 2
            10   25  46 1
            11    8  11 2
            12    6   7 1
            13   23  24 2
            14   24  25 1
            15   46  47 1
            16   47  48 1
            17   48  49 2
            18   49  50 1
            19   50  46 2
            20   49   4 1
            21   22  13 2
            22   20  21 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  23 1
            27   28  15 1
            28    7   8 1
            29   18  29 1
            30   14  15 2
            31   29  30 1
            32   15  16 1
            33   31  30 1 #Down
            34   16  17 1
            35   31  32 1
            36   17  18 2
            37   32  33 1 #Down
            38   18  14 1
            39   32  34 1
            40   31  35 1
            41    8   9 1
            42   35  36 1
            43   36  37 1
            44    9   4 1
            45   37  38 2
            46   19  20 2
            47   38  39 1
            48   21  13 1
            49   35  40 2
            50   22  19 1
            51   29  41 2
            52   37  42 1
            53   19  23 1
            54   26  51 1
            55   12  52 1
            56   52  53 1
            57   52  54 2
            58    1  53 1 #Up
            59    2  55 1
            60   55  56 1
            61   56  57 2
            62   57  58 1
            63    2  58 2
            64   57  59 1
            65   59  60 2
            66   59  61 1
            67   13  62 1
            68   62  61 1 #Down
            69   62  63 1
            70   63  64 1
            71   64  65 1
            72   65  66 1
            73   65  67 2
            74    3  68 1
            75   68  69 1
            76   66  71 2
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   66  74 1
            81   72  75 2
            82   75  76 1
            83   76  77 2
            84   77  78 1
            85   73  78 2
            86   71  79 1
            87   75  70 1
            88   68  80 1
            89   80  81 1
            90   80  82 2
            91   81  70 1


entry: C12054
name: --- - Thiostrepton
formula: C72H85N19O18S5
kcf:
ATOM        114
            1   C8y C     3.4599  -12.4331
            2   C1y C     0.3291  -16.1292
            3   C1x C     0.5859  -15.3451
            4   S2x S    -0.0834  -14.8584
            5   C2y C    -0.7526  -15.3451
            6   N2x N    -0.4959  -16.1292
            7   C5x C     1.0458  -16.5417
            8   N1x N     1.7583  -16.1292
            9   C1y C     2.4708  -16.5375
            10  C8y C     3.1833  -16.1250
            11  S2x S     4.0083  -16.1251
            12  C8x C     4.2651  -15.3409
            13  C8y C     3.5958  -14.8542
            14  N5x N     2.9266  -15.3409
            15  C1c C    -1.8347  -12.4022
            16  C1a C    -1.8420  -11.5772
            17  O1a O    -2.5456  -12.8210
            18  C1y C    -1.1458  -12.8250
            19  N5x N     1.3666  -11.1126
            20  C8y C     1.6234  -10.3285
            21  S2x S     0.9541   -9.8417
            22  C8x C     0.2849  -10.3285
            23  C8y C     0.5416  -11.1126
            24  C8y C     3.0499  -11.1542
            25  C8x C     2.3766  -11.6410
            26  S2x S     2.6333  -12.4293
            27  N5x N     3.7192  -11.6410
            28  C1y C     3.0511  -10.3292
            29  N2x N     3.7668   -9.9189
            30  C2y C     3.7680   -9.0939
            31  C1x C     3.0541   -8.6803
            32  C1x C     2.3391   -9.0918
            33  C1z C     2.3379   -9.9168
            34  C5x C     0.3208  -11.9084
            35  O5x O     0.9716  -12.4154
            36  C8y C     4.4831   -8.6824
            37  S2x S     5.2356   -9.0146
            38  C8x C     5.7885   -8.4023
            39  C8y C     5.3770   -7.6873
            40  N5x N     4.5698   -7.8576
            41  N1x N    -0.4792  -12.1209
            42  N1x N     3.0500   -9.5000
            43  C1d C     2.4726  -17.3625
            44  C1a C     1.7591  -17.7766
            45  C1c C     3.1880  -17.7735
            46  O1a O     3.1833  -16.9417
            47  O1a O     3.1898  -18.5985
            48  C1a C     3.9016  -17.3594
            49  O5x O     1.0476  -17.3667
            50  C2y C    -1.4708  -14.9292
            51  N1x N    -1.4698  -14.1042
            52  C2b C    -2.1858  -15.3408
            53  C1a C    -2.8998  -14.9274
            54  C5x C    -0.7375  -13.5375
            55  O5x O     0.0875  -13.5375
            56  C5a C     5.3708   -6.8584
            57  O5a O     4.6533   -6.4512
            58  N1b N     6.0822   -6.4405
            59  C2c C     6.7997   -6.8477
            60  C5a C     7.5111   -6.4298
            61  C2a C     6.8059   -7.6727
            62  N1b N     8.2286   -6.8370
            63  O5a O     7.5049   -5.6049
            64  C2c C     8.9400   -6.4192
            65  C5a C     9.6575   -6.8263
            66  C2a C     8.9338   -5.5942
            67  O5a O     9.6637   -7.6513
            68  N1a N    10.3689   -6.4085
            69  C8y C     6.0178  -14.1767
            70  C8x C     6.0136  -15.0017
            71  C8y C     6.7260  -15.4178
            72  N5x N     6.7343  -13.7678
            73  C8y C     7.4467  -14.1839
            74  C8y C     7.4382  -15.0055
            75  C2x C     8.1456  -15.4236
            76  C2x C     8.8613  -15.0201
            77  C1y C     8.8698  -14.1985
            78  C1y C     8.1625  -13.7804
            79  C1c C     6.7178  -16.2392
            80  C1a C     5.9992  -16.6445
            81  O1a O     7.4281  -16.6588
            82  N1x N     9.5875  -13.7917
            83  C7x C     5.3054  -13.7606
            84  C5x C     8.8792  -12.5542
            85  C1y C     9.5917  -12.9667
            86  C1c C    10.3042  -12.5542
            87  C1b C    11.0167  -12.9667
            88  C1y C     4.6083  -10.0584
            89  N1x N     5.3207  -10.4745
            90  C5x C     6.0373  -10.0656
            91  C2y C     6.7496  -10.4817
            92  O5x O     6.0414   -9.2406
            93  C2a C     6.7455  -11.3067
            94  N1x N     7.4662  -10.0728
            95  C5x C     8.1786  -10.4889
            96  C5x C     3.8918  -10.4673
            97  C1a C     4.6125   -9.2334
            98  O5x O     3.8876  -11.1256
            99  C1y C     8.1744  -11.3139
            100 O5x O     8.8951  -10.0800
            101 C1a C     7.4578  -11.7228
            102 N1x N     8.8868  -11.7300
            103 O5x O     8.0542  -12.5500
            104 C1a C    10.3042  -11.7292
            105 C1a C    11.7316  -12.5551
            106 O1a O     8.1709  -13.0596
            107 O7x O     5.3095  -12.9356
            108 C1y C     4.5972  -12.5195
            109 C1a C     4.6013  -11.6945
            110 C1y C     3.8806  -12.9284
            111 N1x N     3.8750  -13.7500
            112 C5x C     3.1583  -14.1584
            113 O5x O     2.3581  -13.9576
            114 O7x O     4.5888  -14.1694
BOND        123
            1    51  54 1
            2     2   3 1
            3    39  56 1
            4    30  36 1
            5    56  57 2
            6    28  29 1
            7    56  58 1
            8    29  30 2
            9    58  59 1
            10   36  37 1
            11   59  60 1
            12   37  38 1
            13   59  61 2
            14   38  39 2
            15   60  62 1
            16   39  40 1
            17   60  63 2
            18   40  36 2
            19   62  64 1
            20   27   1 2
            21   64  65 1
            22   25  26 1
            23   64  66 2
            24   30  31 1
            25   65  67 2
            26   31  32 1
            27   65  68 1
            28   32  33 1
            29   33  28 1
            30   33  20 1 #Up
            31   23  34 1
            32   19  20 2
            33   69  70 1
            34   70  71 2
            35   71  74 1
            36   73  72 1
            37   72  69 2
            38   20  21 1
            39   21  22 1
            40   22  23 2
            41   23  19 1
            42   24  25 2
            43   26   1 1
            44   73  74 2
            45   74  75 1
            46   75  76 2
            47   76  77 1
            48   77  78 1
            49   78  73 1
            50   27  24 1
            51   71  79 1
            52   34  35 2
            53   79  80 1
            54   24  28 1
            55   79  81 1
            56   11  12 1
            57   77  82 1 #Down
            58   34  41 1
            59   69  83 1
            60   18  41 1 #Down
            61   12  13 2
            62   84  85 1
            63   85  86 1
            64   13  14 1
            65   86  87 1
            66   33  42 1 #Down
            67   14  10 2
            68   88  89 1
            69    9  43 1
            70   89  90 1
            71   10  11 1
            72   90  91 1
            73   43  44 1
            74   90  92 2
            75    7   8 1
            76   91  93 2
            77   43  45 1
            78   91  94 1
            79   18  15 1
            80   94  95 1
            81   43  46 1
            82   88  96 1
            83    3   4 1
            84   88  97 1
            85   45  47 1
            86   96  98 2
            87   15  16 1
            88   95  99 1
            89   45  48 1
            90   95 100 2
            91    9   8 1 #Up
            92   99 101 1
            93    7  49 2
            94   99 102 1
            95  102  84 1
            96    7   2 1
            97   84 103 2
            98   15  17 1 #Down
            99   86 104 1
            100   5  50 1
            101  87 105 1
            102  85  82 1
            103   4   5 1
            104  78 106 1 #Up
            105  50  51 1
            106  83 107 1
            107   9  10 1
            108 107 108 1
            109  50  52 2
            110 108 109 1
            111   5   6 2
            112 108 110 1
            113  52  53 1
            114 110 111 1 #Down
            115  42  96 1
            116   6   2 1
            117 111 112 1
            118 112  13 1
            119   1 110 1
            120  18  54 1
            121 112 113 2
            122  83 114 2
            123  54  55 2


entry: C12055
name: --- - Sulfamycin B
formula: C54H52N16O16S2
kcf:
ATOM        88
            1   C5a C     6.3292   -7.1958
            2   O5a O     5.6116   -6.7887
            3   N1b N     7.0405   -6.7780
            4   C2c C     7.7581   -7.1851
            5   C5a C     8.4694   -6.7673
            6   C2a C     7.7642   -8.0101
            7   N1b N     9.1870   -7.1744
            8   O5a O     8.4633   -5.9423
            9   C2c C     9.8983   -6.7566
            10  C5a C    10.6159   -7.1637
            11  C2a C     9.8922   -5.9316
            12  O5a O    10.6220   -7.9887
            13  N1a N    11.3272   -6.7459
            14  C2c C     6.3250   -8.0208
            15  N1b N     5.6085   -8.4297
            16  C2a C     7.0374   -8.4369
            17  C5a C     5.6042   -9.2541
            18  C8y C     4.8876   -9.6629
            19  O5a O     6.3165   -9.6703
            20  C2y C     5.4083  -13.2875
            21  N1x N     6.2292  -13.2875
            22  C5x C     6.6417  -14.0000
            23  C2y C     7.4625  -14.0000
            24  N1x N     7.8708  -14.7125
            25  C8y C     4.5792  -13.0000
            26  O2x O     9.1125  -16.8125
            27  C8y C     9.3693  -16.0283
            28  C8y C     8.7000  -15.5416
            29  N5x N     8.0308  -16.0283
            30  C8y C     8.2875  -16.8125
            31  C8x C     5.5000  -17.8917
            32  C8y C     5.7568  -17.1075
            33  N5x N     5.0875  -16.6208
            34  C8y C     4.4183  -17.1075
            35  S2x S     4.6750  -17.8917
            36  C8y C     1.4500  -16.7000
            37  C8y C     1.7068  -15.9159
            38  O2x O     1.0375  -15.4291
            39  C8y C     0.3683  -15.9159
            40  N5x N     0.6250  -16.7000
            41  C5x C     2.1667  -17.1125
            42  N1x N     2.8792  -16.7000
            43  C1c C    -0.7139  -12.9730
            44  C1a C    -0.7212  -12.1480
            45  O1a O    -1.4247  -13.3917
            46  C1y C    -0.0250  -13.3958
            47  N5x N     2.4875  -11.6833
            48  C8y C     2.7443  -10.8992
            49  S2x S     2.0750  -10.4124
            50  C8x C     1.4058  -10.8992
            51  C8y C     1.6625  -11.6833
            52  C8y C     4.1708  -11.7249
            53  C8x C     3.4975  -12.2117
            54  O2x O     3.7542  -13.0000
            55  N5x N     4.8401  -12.2117
            56  C8y C     4.1720  -10.8999
            57  N5x N     4.8877  -10.4896
            58  C8x C     4.1750   -9.2510
            59  C8x C     3.4600   -9.6625
            60  C8y C     3.4588  -10.4875
            61  C5x C     1.4417  -12.4791
            62  O5x O     2.0925  -12.9861
            63  N1x N     0.6417  -12.6916
            64  O5x O     2.1685  -17.9375
            65  C2y C    -0.3500  -15.5000
            66  N1x N    -0.3490  -14.6750
            67  C2b C    -1.0650  -15.9116
            68  C1c C    -1.7789  -15.4982
            69  C5x C     0.3833  -14.1083
            70  O5x O     1.2083  -14.1083
            71  C1a C    -2.4939  -15.9098
            72  O1a O    -1.7779  -14.6732
            73  C1a C     2.4917  -15.6620
            74  C1y C     3.5941  -17.1116
            75  O2a O     3.5875  -17.9333
            76  C1a C     2.8697  -18.3400
            77  C5x C     6.3375  -16.5166
            78  N1x N     7.1625  -16.5166
            79  C2y C     7.5750  -17.2311
            80  C2b C     7.5708  -18.0541
            81  C1a C     6.8543  -18.4630
            82  O5x O     6.0185  -15.7558
            83  C5x C     8.6958  -14.7125
            84  C2a C     5.2713  -14.1010
            85  O5x O     6.2296  -14.7147
            86  C2a C     7.8761  -13.2862
            87  O5x O     9.2777  -14.1276
            88  C1a C    10.1543  -15.7745
BOND        94
            1    10  13 1
            2     5   7 1
            3     1  14 1
            4     3   4 1
            5    14  15 1
            6    26  27 1
            7    27  28 2
            8    28  29 1
            9    29  30 2
            10   30  26 1
            11    5   8 2
            12   14  16 2
            13   15  17 1
            14   56  57 2
            15   57  18 1
            16   55  25 2
            17   53  54 1
            18   18  58 2
            19   58  59 1
            20   59  60 2
            21   60  56 1
            22   60  48 1
            23   51  61 1
            24   47  48 2
            25   48  49 1
            26   49  50 1
            27   50  51 2
            28   51  47 1
            29   52  53 2
            30   54  25 1
            31   55  52 1
            32   61  62 2
            33   52  56 1
            34    7   9 1
            35   61  63 1
            36   46  63 1 #Down
            37   31  32 2
            38   32  33 1
            39   41  64 2
            40   41  36 1
            41   33  34 2
            42   39  65 1
            43   34  35 1
            44   65  66 1
            45   35  31 1
            46   65  67 2
            47   17  18 1
            48   67  68 1
            49    4   5 1
            50   46  69 1
            51   17  19 2
            52   69  70 2
            53   66  69 1
            54    9  10 1
            55   68  71 1
            56    1   3 1
            57   68  72 1
            58   36  37 2
            59   37  73 1
            60   37  38 1
            61   74  42 1 #Up
            62   74  34 1
            63   38  39 1
            64   74  75 1
            65   39  40 2
            66   75  76 1
            67   40  36 1
            68   32  77 1
            69   20  21 1
            70   77  78 1
            71    9  11 2
            72   78  79 1
            73   41  42 1
            74   79  80 2
            75   21  22 1
            76   80  81 1
            77   79  30 1
            78   46  43 1
            79   77  82 2
            80    4   6 2
            81   28  83 1
            82   83  24 1
            83   25  20 1
            84   43  44 1
            85   20  84 2
            86   22  23 1
            87   22  85 2
            88   43  45 1 #Down
            89   23  86 2
            90   10  12 2
            91   83  87 2
            92   23  24 1
            93   27  88 1
            94    1   2 2


entry: C12056
name: --- - Actinonin
formula: C19H35N3O5
kcf:
ATOM        27
            1   C1x C     6.9583   -7.8500
            2   C1x C     7.2151   -7.0659
            3   C1y C     6.5458   -6.5792
            4   N1y N     5.8766   -7.0659
            5   C1x C     6.1333   -7.8500
            6   O1b O    -0.5375   -6.6500
            7   N1b N     0.1750   -7.0625
            8   C5a C     0.8875   -6.6500
            9   C1b C     1.6000   -7.0625
            10  C1c C     2.3125   -6.6500
            11  C5a C     3.0250   -7.0625
            12  N1b N     3.7375   -6.6500
            13  C1c C     4.4500   -7.0625
            14  C5a C     5.1625   -6.6500
            15  O5a O     0.8875   -5.8250
            16  C1b C     2.3125   -5.8250
            17  C1b C     1.5980   -5.4125
            18  C1b C     1.5980   -4.5875
            19  C1b C     0.8836   -4.1750
            20  C1a C     0.8836   -3.3500
            21  O5a O     3.0250   -7.8875
            22  C1c C     4.4500   -7.8875
            23  C1a C     3.7355   -8.3000
            24  C1a C     5.1645   -8.3000
            25  O5a O     5.1625   -5.8250
            26  C1b C     6.5375   -5.7542
            27  O1a O     5.8189   -5.3489
BOND        27
            1    14   4 1
            2     3   2 1
            3     8  15 2
            4     7   8 1
            5    10  16 1 #Up
            6     3   4 1
            7    16  17 1
            8     8   9 1
            9    17  18 1
            10    4   5 1
            11   18  19 1
            12    9  10 1
            13   19  20 1
            14    5   1 1
            15   11  21 2
            16   10  11 1
            17   13  22 1 #Down
            18   22  23 1
            19   11  12 1
            20   22  24 1
            21    1   2 1
            22   14  25 2
            23   12  13 1
            24    3  26 1
            25    6   7 1
            26   26  27 1
            27   13  14 1


entry: C12057
name: --- - Cyclothialidine
formula: C26H35N5O12S
kcf:
ATOM        44
            1   C1y C    19.5281  -15.5955
            2   C1y C    19.2812  -16.3884
            3   C1x C    19.9634  -16.8672
            4   C1x C    20.6279  -16.3643
            5   N1y N    20.3571  -15.5807
            6   C1y C    17.3781  -15.1914
            7   N1b N    18.0948  -15.5997
            8   C5a C    18.8114  -15.1872
            9   C8x C    13.0834  -14.3417
            10  C8y C    13.0834  -15.1708
            11  C8y C    13.8037  -15.5833
            12  C8y C    13.8037  -13.9250
            13  C8y C    14.5157  -14.3417
            14  C8y C    14.5121  -15.1708
            15  C7x C    15.2290  -15.5863
            16  O7x O    15.9495  -15.1769
            17  C1x C    15.2361  -13.9281
            18  N1x N    16.6696  -13.9397
            19  C1y C    16.6763  -13.1127
            20  C1x C    15.9630  -12.6955
            21  S2x S    15.2428  -13.1010
            22  C5x C    17.3848  -14.3623
            23  C1x C    16.6560  -15.5980
            24  C5a C    17.3984  -12.7061
            25  O5a O    18.1136  -13.1244
            26  N1b N    17.4051  -11.8770
            27  C1c C    18.1271  -11.4662
            28  C1a C    18.1339  -10.6370
            29  C6a C    18.8423  -11.8887
            30  O6a O    18.8355  -12.7178
            31  O6a O    19.5643  -11.4779
            32  O5x O    18.1069  -13.9515
            33  C5a C    20.8292  -14.9000
            34  C1c C    21.6583  -14.8959
            35  N1a N    22.0786  -15.6124
            36  C1b C    22.0714  -14.1793
            37  O5a O    20.4459  -14.1695
            38  O1a O    22.9000  -14.1792
            39  O1a O    18.4968  -16.6605
            40  O5a O    18.8096  -14.3581
            41  O1a O    13.8047  -13.0958
            42  O1a O    12.3649  -15.5837
            43  C1a C    13.8056  -16.4125
            44  O7x O    15.2255  -16.4155
BOND        46
            1    22   6 1
            2    16  23 1
            3    10  11 2
            4     6  23 1
            5    11  14 1
            6    19  24 1 #Up
            7    13  12 1
            8    24  25 2
            9    12   9 2
            10   24  26 1
            11    1   2 1
            12   26  27 1
            13    6   7 1 #Up
            14   27  28 1 #Up
            15    2   3 1
            16   27  29 1
            17    7   8 1
            18   29  30 1
            19   13  14 2
            20   29  31 2
            21   14  15 1
            22   22  32 2
            23   15  16 1
            24    5  33 1
            25   17  13 1
            26   33  34 1
            27    1   8 1 #Up
            28   34  35 1
            29    3   4 1
            30   34  36 1
            31    4   5 1
            32   33  37 2
            33    5   1 1
            34   36  38 1
            35    2  39 1 #Up
            36   18  19 1
            37    8  40 2
            38   19  20 1
            39   12  41 1
            40   20  21 1
            41   10  42 1
            42   21  17 1
            43   11  43 1
            44    9  10 1
            45   15  44 2
            46   18  22 1


entry: C12058
name: --- - Cerulenin
formula: C12H17NO3
kcf:
ATOM        16
            1   C5a C    21.9041  -14.4000
            2   O5a O    21.9023  -15.2292
            3   N1a N    22.6166  -13.9917
            4   C1a C    13.9125  -14.3792
            5   C2b C    14.6291  -13.9708
            6   C2b C    15.3458  -14.3833
            7   C1b C    16.0583  -13.9750
            8   C2b C    16.7750  -14.3875
            9   C2b C    17.4916  -13.9792
            10  C1b C    18.2083  -14.3917
            11  C1b C    18.9250  -13.9833
            12  C5a C    19.6416  -14.3958
            13  O5a O    19.6398  -15.2250
            14  C1y C    21.1875  -13.9875
            15  C1y C    20.3583  -13.9875
            16  O2x O    20.7754  -13.2683
BOND        16
            1     4   5 1
            2     9  10 1
            3     1   2 2
            4    10  11 1
            5     5   6 2
            6    11  12 1
            7    15  12 1 #Up
            8    14   1 1 #Up
            9    12  13 2
            10    6   7 1
            11    1   3 1
            12    7   8 1
            13   14  15 1
            14   14  16 1
            15   16  15 1
            16    8   9 2


entry: C12059
name: --- - Triclosan
formula: C12H7Cl3O2
kcf:
ATOM        17
            1   C8x C    21.2800  -17.9200
            2   C8y C    21.2800  -19.3200
            3   C8x C    22.4700  -20.0200
            4   C8x C    23.7300  -19.3200
            5   C8y C    23.7300  -17.9200
            6   C8y C    22.4700  -17.2200
            7   O2a O    24.9200  -17.2200
            8   C8y C    26.1100  -17.9200
            9   C8x C    26.1100  -19.3200
            10  C8x C    27.3000  -20.0200
            11  C8y C    28.5600  -19.3200
            12  C8x C    28.5600  -17.9200
            13  C8y C    27.3000  -17.2200
            14  X   Cl   22.4700  -15.8200
            15  O1a O    27.3000  -15.8200
            16  X   Cl   29.7500  -20.0200
            17  X   Cl   20.0900  -20.0200
BOND        18
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5     8   9 2
            6     9  10 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13   8 1
            11    7   8 1
            12    6  14 1
            13    5   7 1
            14   13  15 1
            15    1   2 2
            16   11  16 1
            17    2   3 1
            18    2  17 1


entry: C12062
name: --- - Naphthyl dipeptide
formula: C25H30N4O2
kcf:
ATOM        31
            1   C8x C    12.9667  -12.0042
            2   C8x C    12.9667  -12.8334
            3   C8x C    13.6829  -13.2500
            4   C8y C    14.3990  -12.8334
            5   C8x C    14.3990  -12.0042
            6   C8x C    13.6829  -11.5917
            7   C1b C    15.1180  -13.2494
            8   C1c C    15.1125  -14.0750
            9   N1a N    14.3911  -14.4827
            10  C5a C    15.8284  -14.4923
            11  N1c N    16.5416  -14.0792
            12  C1c C    17.2583  -14.4917
            13  C5a C    17.9750  -14.0792
            14  N1b N    18.6916  -14.4917
            15  C8y C    19.4041  -14.0792
            16  C1a C    16.5405  -13.2500
            17  O5a O    15.8272  -15.3215
            18  C1b C    17.2583  -15.3209
            19  O5a O    17.9750  -13.2500
            20  C1b C    17.9770  -15.7375
            21  C8x C    20.1218  -14.4900
            22  C8x C    20.1198  -12.8351
            23  C8x C    19.4031  -13.2517
            24  C8y C    20.8375  -13.2500
            25  C8y C    20.8374  -14.0748
            26  C8x C    21.5522  -14.4851
            27  C8x C    22.2671  -14.0749
            28  C8x C    22.2672  -13.2501
            29  C8x C    21.5523  -12.8356
            30  C1b C    17.9770  -16.5667
            31  N1a N    18.6956  -16.9792
BOND        33
            1    11  16 1
            2     8   7 1 #Up
            3    10  17 2
            4     2   3 1
            5    12  18 1 #Down
            6     8   9 1
            7    13  19 2
            8     3   4 2
            9    18  20 1
            10    8  10 1
            11    4   5 1
            12   10  11 1
            13    5   6 2
            14   11  12 1
            15   15  21 2
            16   21  25 1
            17   24  22 1
            18   22  23 2
            19   23  15 1
            20    6   1 1
            21   12  13 1
            22   13  14 1
            23    4   7 1
            24   14  15 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   20  30 1
            32    1   2 2
            33   30  31 1


entry: C12063
name: --- - Tunicamycin
formula: C29H44N4O16(CH2)n
kcf:
ATOM        50
            1   C1y C     6.9446   -4.9300
            2   C1y C     6.9446   -5.7550
            3   C1y C     7.6608   -6.1675
            4   O2x O     8.3727   -5.7550
            5   C1y C     8.3727   -4.9300
            6   C1y C     7.6608   -4.5175
            7   N1b N     6.2303   -6.1678
            8   C5a C     5.5156   -5.7557
            9   C1a C     4.8014   -6.1686
            10  O5a O     5.5152   -4.9307
            11  O1a O     6.2303   -4.5171
            12  O1a O     7.6618   -3.6925
            13  C1b C     9.0876   -4.5180
            14  O1a O     9.8017   -4.9310
            15  O2a O     7.6618   -6.9925
            16  C5a C     5.5144   -8.2291
            17  C2b C     4.8019   -7.8166
            18  C2b C     4.0894   -8.2291
            19  O5a O     5.5136   -9.0541
            20  C1b C     3.2703   -7.8175
            21  C1c C     2.4938   -8.2308
            22  C1a C     1.7789   -7.8192
            23  C1a C     2.4948   -9.0558
            24  C1y C    11.8664   -9.4129
            25  N4y N    12.6560   -9.1509
            26  O2x O    11.2216   -8.9371
            27  C1y C    11.6216  -10.2233
            28  C8y C    13.2767   -9.7026
            29  C8x C    12.8284   -8.3440
            30  C1y C    10.5457   -9.4302
            31  C1y C    10.7940  -10.2233
            32  O1a O    12.1078  -10.8888
            33  N4x N    14.0698   -9.4440
            34  O5x O    13.1147  -10.5129
            35  C8x C    13.6112   -8.0784
            36  C1c C     9.8053   -9.0542
            37  O1a O    10.3043  -10.8853
            38  C8y C    14.2353   -8.6302
            39  O5x O    15.0250   -8.3750
            40  C1y C     6.9473   -8.2300
            41  N1b N     6.2328   -7.8175
            42  C1b C     9.0901   -9.4649
            43  C1y C     8.3756   -9.0524
            44  O2x O     8.3762   -8.2300
            45  C1y C     7.6618   -7.8175
            46  C1y C     6.9473   -9.0550
            47  C1y C     7.6618   -9.4675
            48  O1a O     9.8045   -8.2274
            49  O1a O     6.2328   -9.4675
            50  O1a O     7.6631  -10.2925
BOND        53
            1     6  12 1 #Down
            2     5  13 1 #Up
            3    13  14 1
            4     3  15 1 #Down
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9    16  17 1
            10   16  19 2
            11   17  18 2
            12    5   6 1
            13   24  25 1 #Up
            14   24  26 1
            15   24  27 1
            16   25  28 1
            17   25  29 1
            18   26  30 1
            19   27  31 1
            20   27  32 1 #Down
            21   28  33 1
            22   28  34 2
            23   29  35 2
            24   30  36 1 #Up
            25   31  37 1 #Down
            26   33  38 1
            27   38  39 2
            28   30  31 1
            29   35  38 1
            30   18  20 1
            31    2   7 1 #Down
            32   20  21 1
            33    7   8 1
            34   21  22 1
            35    6   1 1
            36   21  23 1
            37    8   9 1
            38    8  10 2
            39    1  11 1 #Up
            40   42  36 1
            41   43  42 1 #Down
            42   40  41 1 #Up
            43   43  44 1
            44   44  45 1
            45   45  40 1
            46   40  46 1
            47   46  47 1
            48   47  43 1
            49   36  48 1
            50   45  15 1 #Up
            51   46  49 1 #Down
            52   47  50 1 #Down
            53   41  16 1


entry: C12064
name: --- - Resorcinol monoacetate
formula: C8H8O3
kcf:
ATOM        11
            1   C1a C    27.1488  -21.5663
            2   C7a C    27.1481  -20.1641
            3   O7a O    25.9309  -19.4680
            4   O7a O    28.3587  -19.4614
            5   C8y C    22.2940  -20.1585
            6   C8x C    22.2940  -21.5580
            7   C8x C    23.5100  -22.2543
            8   C8x C    24.7187  -21.5580
            9   C8y C    24.7187  -20.1585
            10  C8x C    23.5100  -19.4552
            11  O1a O    21.0813  -19.4545
BOND        11
            1     2   4 2
            2     1   2 1
            3     2   3 1
            4     9  10 2
            5    10   5 1
            6     5  11 1
            7     5   6 2
            8     6   7 1
            9     7   8 2
            10    8   9 1
            11    9   3 1


entry: C12065
name: --- - Tiamulin
formula: C28H47NO4S
kcf:
ATOM        34
            1   C1z C    31.4583  -18.5621
            2   C1y C    30.4720  -19.5542
            3   C1y C    31.4583  -17.1557
            4   C1x C    32.7132  -19.2041
            5   C1x C    31.4524  -19.9569
            6   C1z C    29.0655  -19.5542
            7   C5x C    31.1023  -20.8091
            8   C1y C    30.4720  -16.1636
            9   C1a C    32.7539  -16.6186
            10  C1x C    32.4912  -20.5930
            11  C1x C    30.1209  -19.9911
            12  C1y C    28.0734  -18.5562
            13  C1y C    29.0596  -20.9549
            14  C1a C    28.1765  -20.6388
            15  O5x O    30.4662  -22.0579
            16  C1z C    29.0655  -16.1636
            17  O1a O    31.0031  -14.8678
            18  C1x C    28.0734  -17.1557
            19  O7a O    26.7719  -19.0990
            20  C1a C    28.6862  -22.3089
            21  C7a C    25.5581  -18.3929
            22  C1b C    24.3440  -19.0990
            23  O7a O    25.5521  -16.9922
            24  S2a S    23.1302  -18.3929
            25  C1b C    21.9244  -19.0865
            26  C1b C    20.7185  -18.3883
            27  N1c N    19.5126  -19.0865
            28  C1b C    18.3067  -18.3883
            29  C1a C    17.1009  -19.0865
            30  C1b C    19.5126  -20.4827
            31  C1a C    18.3033  -21.1809
            32  C2b C    28.5399  -14.8943
            33  C1a C    27.6640  -16.1636
            34  C2a C    28.5399  -13.4928
BOND        36
            1     3   8 1
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1 #Up
            7     6  14 1 #Down
            8     7  15 2
            9     8  16 1
            10    8  17 1 #Up
            11   12  18 1
            12   12  19 1 #Down
            13   13  20 1
            14   19  21 1
            15   21  22 1
            16   21  23 2
            17   22  24 1
            18    7  10 1
            19   11  13 1
            20   16  18 1
            21   24  25 1
            22    1   2 1
            23   25  26 1
            24    1   3 1
            25   26  27 1
            26    1   4 1
            27   27  28 1
            28    1   5 1 #Up
            29   28  29 1
            30    2   6 1
            31   27  30 1
            32    2   7 1
            33   30  31 1
            34   16  32 1 #Up
            35   16  33 1 #Down
            36   32  34 2


entry: C12066
name: --- - Valnemulin
formula: C31H52N2O5S
kcf:
ATOM        39
            1   C1z C     4.1374   -5.4194
            2   C1y C     3.5546   -6.0056
            3   C1y C     4.1374   -4.5884
            4   C1x C     4.8788   -5.7987
            5   C1x C     4.1339   -6.2435
            6   C1z C     2.7236   -6.0056
            7   C5x C     3.9270   -6.7470
            8   C1y C     3.5546   -4.0022
            9   C1a C     4.9029   -4.2711
            10  C1x C     4.7477   -6.6194
            11  C1x C     3.3472   -6.2637
            12  C1y C     2.1374   -5.4159
            13  C1y C     2.7201   -6.8332
            14  C1a C     2.2397   -6.6878
            15  O5x O     3.5512   -7.4849
            16  C1z C     2.7236   -4.0022
            17  O1a O     3.8684   -3.2366
            18  C1x C     2.1374   -4.5884
            19  O7a O     1.3684   -5.7366
            20  C1a C     2.4995   -7.6332
            21  C2b C     2.9374   -3.1987
            22  C1a C     2.4064   -3.2366
            23  C7a C     0.6512   -5.3194
            24  C2a C     2.7201   -2.3953
            25  C1b C    -0.0661   -5.7366
            26  O7a O     0.6477   -4.4918
            27  S2a S    -0.7833   -5.3194
            28  C1d C    -1.4958   -5.7292
            29  C1b C    -2.2083   -5.3167
            30  N1b N    -2.9208   -5.7292
            31  C5a C    -3.6333   -5.3167
            32  C1c C    -4.3458   -5.7292
            33  C1c C    -5.0583   -5.3167
            34  C1a C    -5.7708   -5.7292
            35  C1a C    -1.9125   -6.4417
            36  C1a C    -1.0875   -6.4417
            37  O5a O    -3.6333   -4.4917
            38  N1a N    -4.3458   -6.5542
            39  C1a C    -5.0583   -4.4917
BOND        41
            1     6  13 1 #Up
            2     6  14 1 #Down
            3     7  15 2
            4     8  16 1
            5     8  17 1 #Up
            6    12  18 1
            7    12  19 1 #Down
            8    13  20 1
            9    16  21 1 #Up
            10   16  22 1 #Down
            11   19  23 1
            12   21  24 2
            13   23  25 1
            14   23  26 2
            15   25  27 1
            16    7  10 1
            17   11  13 1
            18   16  18 1
            19   27  28 1
            20    1   2 1
            21   28  29 1
            22    1   3 1
            23   29  30 1
            24    1   4 1
            25   30  31 1
            26    1   5 1 #Up
            27   31  32 1
            28    2   6 1
            29   32  33 1
            30    2   7 1
            31   33  34 1
            32    3   8 1
            33   28  35 1
            34    3   9 1 #Down
            35   28  36 1
            36    4  10 1
            37   31  37 2
            38    5  11 1
            39   32  38 1
            40    6  12 1
            41   33  39 1


entry: C12067
name: --- - 2-Deoxy-2-dimethylamino-alpha-D-Glucose
formula: C8H17NO5
kcf:
ATOM        14
            1   C1y C    17.4770  -14.7218
            2   C1y C    18.1945  -14.3074
            3   C1y C    18.1923  -13.4782
            4   O2x O    17.4726  -13.0635
            5   C1y C    16.7551  -13.4821
            6   C1y C    16.7572  -14.3112
            7   O1a O    18.9098  -13.0597
            8   N1c N    18.9143  -14.7180
            9   O1a O    17.4792  -15.5510
            10  O1a O    16.0397  -14.7256
            11  C1b C    16.0353  -13.0673
            12  O1a O    15.3145  -13.4802
            13  C1a C    19.6273  -14.3040
            14  C1a C    18.9175  -15.5471
BOND        14
            1     3   7 1 #Down
            2     1   2 1
            3     2   8 1 #Down
            4     2   3 1
            5     1   9 1 #Up
            6     3   4 1
            7     6  10 1 #Down
            8     4   5 1
            9     5  11 1 #Up
            10    5   6 1
            11   11  12 1
            12    6   1 1
            13    8  13 1
            14    8  14 1


entry: C12068
name: --- - GE2270A
formula: C56H55N15O10S6
kcf:
ATOM        87
            1   C8y C    15.7168  -20.7752
            2   C1b C    15.7126  -21.6085
            3   O2a O    14.9877  -22.0216
            4   C1a C    14.9835  -22.8544
            5   C5a C    24.7064   -8.0213
            6   N1a N    25.4248   -8.4385
            7   C8y C    18.8365  -11.6167
            8   C8y C    19.5596  -11.2005
            9   S2x S    20.3217  -11.5440
            10  C8x C    20.8783  -10.9230
            11  C8y C    20.4621  -10.1999
            12  N5x N    19.6467  -10.3749
            13  C2y C    20.8023   -9.4423
            14  N2x N    21.6194   -9.2685
            15  C1y C    21.7062   -8.4398
            16  C1x C    20.9485   -8.0996
            17  O2x O    20.3878   -8.7205
            18  C5a C    22.4292   -8.0235
            19  C1y C    23.9834   -8.4375
            20  N1y N    23.1488   -8.4456
            21  C1x C    22.8971   -9.2421
            22  C1x C    23.5785   -9.7253
            23  C1x C    24.2504   -9.2290
            24  O5a O    24.7069   -7.1880
            25  O5a O    22.4326   -7.1902
            26  C1y C    13.9866  -14.9152
            27  C8x C    15.3485  -12.8987
            28  C5x C    15.3457  -14.3992
            29  N1x N    14.6340  -14.4348
            30  C8y C    14.0041  -15.7467
            31  S2x S    15.1126  -20.2066
            32  C8y C    16.4462  -20.3787
            33  N5x N    16.2916  -19.5636
            34  C8y C    15.4695  -19.4572
            35  N5x N    18.8061  -14.2286
            36  C8y C    18.1611  -13.7132
            37  C8x C    17.4686  -14.1689
            38  S2x S    17.6909  -14.9674
            39  C8y C    18.5180  -15.0043
            40  C8x C    18.1069  -11.2139
            41  C8x C    17.3935  -11.6465
            42  C8y C    17.4130  -12.4811
            43  C8y C    18.1435  -12.8795
            44  N5x N    18.8527  -12.4469
            45  C8y C    16.6996  -12.9146
            46  C8y C    18.9766  -15.7013
            47  N5x N    18.6836  -16.4862
            48  C8y C    19.3369  -17.0049
            49  S2x S    20.0296  -16.5463
            50  C8x C    19.8103  -15.7426
            51  S2x S    16.0263  -12.4125
            52  C8y C    15.5998  -13.6905
            53  N5x N    16.4328  -13.6998
            54  C1y C    19.2997  -17.8374
            55  N1x N    18.5828  -18.2629
            56  C1c C    20.0117  -18.2656
            57  C8y C    20.7411  -17.8604
            58  C8x C    21.4517  -18.2892
            59  C8x C    22.1768  -17.8840
            60  C8x C    22.1943  -17.0508
            61  C8x C    21.4782  -16.6227
            62  C8x C    20.7488  -17.0278
            63  C5x C    18.5932  -19.0961
            64  C1x C    17.8758  -19.5219
            65  N1x N    17.8863  -20.3551
            66  C5x C    17.1717  -20.7832
            67  O5x O    17.1857  -21.6164
            68  C1y C    15.0428  -18.7376
            69  N1x N    15.4506  -18.0098
            70  C1c C    14.2095  -18.7480
            71  C1a C    13.7840  -18.0304
            72  C1a C    13.8019  -19.4760
            73  C5x C    15.0183  -17.2969
            74  O5x O    15.4209  -16.5661
            75  O5x O    19.3212  -19.5037
            76  S2x S    13.3402  -16.2497
            77  C8y C    13.6154  -17.0355
            78  C8y C    14.4468  -17.0179
            79  N5x N    14.6845  -16.2213
            80  O5x O    15.8097  -15.0774
            81  C1b C    13.2550  -14.5143
            82  C5a C    12.5384  -14.9411
            83  N1b N    11.8153  -14.5349
            84  C1a C    11.1029  -14.9618
            85  O5a O    12.5504  -15.7745
            86  C1a C    13.1406  -17.7215
            87  O1a O    20.0042  -19.0958
BOND        97
            1    16  17 1
            2    17  13 1
            3     2   3 1
            4    15  18 1
            5    18  20 1
            6     5   6 1
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   19  20 1
            12   20  21 1
            13   21  22 1
            14   22  23 1
            15   23  19 1
            16   12   8 2
            17    5  24 2
            18    1   2 1
            19   18  25 2
            20   11  13 1
            21    3   4 1
            22    7   8 1
            23   19   5 1
            24   13  14 2
            25   14  15 1
            26   27  52 2
            27   52  53 1
            28   53  45 2
            29   38  39 1
            30   48  54 1
            31   39  35 2
            32   54  55 1
            33   54  56 1
            34   26  30 1
            35   56  57 1
            36   40  41 2
            37   57  58 2
            38   58  59 1
            39   59  60 2
            40   60  61 1
            41   61  62 2
            42   62  57 1
            43   41  42 1
            44   55  63 1
            45   42  43 2
            46   63  64 1
            47   43  44 1
            48   64  65 1
            49   44   7 2
            50   65  66 1
            51   66  32 1
            52    7  40 1
            53   66  67 2
            54   34  68 1
            55   68  69 1
            56   31   1 1
            57   68  70 1
            58   42  45 1
            59   70  71 1
            60   43  36 1
            61   70  72 1
            62    1  32 2
            63   69  73 1
            64   39  46 1
            65   73  74 2
            66   32  33 1
            67   33  34 2
            68   63  75 2
            69   34  31 1
            70   46  47 1
            71   47  48 2
            72   48  49 1
            73   49  50 1
            74   50  46 2
            75   30  76 1
            76   76  77 1
            77   77  78 2
            78   78  79 1
            79   79  30 2
            80   73  78 1
            81   28  29 1
            82   29  26 1
            83   28  80 2
            84   26  81 1
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   35  36 1
            89   82  85 2
            90   36  37 2
            91   37  38 1
            92   45  51 1
            93   51  27 1
            94   77  86 1
            95   15  16 1
            96   56  87 1
            97   52  28 1


entry: C12069
name: --- - 3-Hydroxypropenoate
formula: C3H4O3
kcf:
ATOM        6
            1   C2b C    -2.9319  -18.4221
            2   C6a C    -2.2836  -18.0462
            3   C2b C    -3.5836  -18.0462
            4   O6a O    -1.6353  -18.4221
            5   O6a O    -2.2871  -17.2945
            6   O1a O    -4.2319  -18.4221
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C12070
name: --- - Pulvomycin
formula: C47H66O13
kcf:
ATOM        60
            1   C5x C    -4.4583   -4.0000
            2   C1y C    -3.7458   -3.5875
            3   C2x C    -3.0333   -3.9958
            4   C2x C    -2.3208   -3.5833
            5   C2x C    -1.6083   -3.9917
            6   C2x C    -0.8958   -3.5792
            7   C2x C    -0.1833   -3.9875
            8   C2x C     0.5292   -3.5750
            9   C1x C     1.2417   -3.9833
            10  C2y C    -4.4583   -4.8208
            11  C2x C    -3.7458   -5.2333
            12  C1y C     1.2375   -4.8083
            13  O7x O     0.5210   -5.2172
            14  C1c C     1.9499   -5.2244
            15  C2x C    -3.7500   -6.0583
            16  C2x C    -3.0376   -6.4744
            17  C2y C    -3.0458   -7.2958
            18  C1a C     1.9417   -6.0458
            19  C2x C    -2.2208   -7.2958
            20  C1y C    -1.8083   -8.0103
            21  C2y C    -0.9833   -8.0083
            22  C2x C    -0.5725   -7.2929
            23  C7x C     0.5167   -6.0417
            24  C1x C    -0.5792   -6.4667
            25  O7x O     1.1962   -6.5095
            26  O5x O    -5.1731   -3.5879
            27  O1a O    -3.7476   -2.7625
            28  C1c C     2.6625   -4.8167
            29  C1c C     3.3708   -5.2333
            30  C5a C     4.0875   -4.8292
            31  C2b C     4.7958   -5.2458
            32  C2b C     5.5125   -4.8417
            33  C2b C     6.2208   -5.2583
            34  C2b C     6.9375   -4.8542
            35  C2b C     7.6458   -5.2708
            36  C2b C     8.3625   -4.8667
            37  C1c C     9.0708   -5.2833
            38  O1a O     2.6674   -3.9917
            39  O5a O     4.0950   -4.0042
            40  C1a C     3.3633   -6.0583
            41  O1a O     9.0641   -6.1083
            42  C1c C     9.7886   -4.8767
            43  C1a C    10.4997   -5.2949
            44  O2a O     9.7953   -4.0517
            45  C1y C    10.5131   -3.6450
            46  O2x O    11.2207   -4.0620
            47  C1y C    11.9385   -3.6554
            48  C1y C    11.9452   -2.8304
            49  C1y C    11.2341   -2.4121
            50  C1y C    10.5163   -2.8188
            51  O2a O     9.8043   -2.4020
            52  O1a O    11.2408   -1.5871
            53  O2a O    12.6630   -2.4237
            54  C1a C    12.6496   -4.0736
            55  C1a C    -5.1731   -5.2329
            56  C1a C    -3.6321   -7.8763
            57  O1a O    -2.2200   -8.7253
            58  C1a C    -0.5691   -8.7218
            59  C1a C     9.0874   -2.8102
            60  C1a C    13.3741   -2.8420
BOND        61
            1    29  30 1
            2     7   8 2
            3    30  31 1
            4    15  16 2
            5    31  32 2
            6    32  33 1
            7    16  17 1
            8    33  34 2
            9     8   9 1
            10   34  35 1
            11   14  18 1
            12   35  36 2
            13    4   5 1
            14   36  37 1
            15   17  19 2
            16   28  38 1
            17    1  10 1
            18   30  39 2
            19   19  20 1
            20   29  40 1
            21    2   3 1
            22   37  41 1
            23   20  21 1
            24   37  42 1
            25   10  11 2
            26   42  43 1
            27   21  22 2
            28   42  44 1
            29    5   6 2
            30   45  44 1 #Up
            31   13  23 1
            32    9  12 1
            33   22  24 1
            34   23  24 1
            35    1   2 1
            36   45  46 1
            37   46  47 1
            38   47  48 1
            39   48  49 1
            40   49  50 1
            41   50  45 1
            42   23  25 2
            43   50  51 1 #Down
            44   12  13 1
            45   49  52 1 #Up
            46    1  26 2
            47   48  53 1 #Up
            48    6   7 1
            49   47  54 1 #Up
            50    2  27 1
            51   10  55 1
            52   12  14 1
            53   17  56 1
            54   14  28 1
            55   20  57 1
            56    3   4 2
            57   21  58 1
            58   28  29 1
            59   51  59 1
            60   11  15 1
            61   53  60 1


entry: C12072
name: --- - Gardneral
formula: C20H22N2O2
kcf:
ATOM        24
            1   C8y C     3.1349  -12.3239
            2   C8y C     3.5656  -12.9304
            3   C8y C     2.4237  -12.5431
            4   C1x C     3.4471  -11.6457
            5   C1y C     4.2432  -12.7705
            6   N4x N     3.1288  -13.5300
            7   C8y C     2.4245  -13.2880
            8   C8x C     1.7801  -12.1709
            9   C1y C     5.2561  -10.5494
            10  C1y C     4.1852  -11.5789
            11  N1y N     4.6159  -12.1854
            12  C1x C     4.8331  -13.1027
            13  C8x C     1.7801  -13.6684
            14  C8x C     1.1337  -12.5431
            15  C1y C     5.2569  -12.5093
            16  C1x C     5.6428  -12.0220
            17  C8y C     1.1337  -13.2880
            18  C2y C     6.2279  -12.3984
            19  C2b C     6.9564  -12.5561
            20  C1a C     7.1762  -13.2791
            21  C4a C     4.5875  -10.1541
            22  O4a O     3.9129  -10.5391
            23  O2a O     0.4826  -13.6603
            24  C1a C    -0.1654  -13.2826
BOND        28
            1     3   8 1
            2     4  10 1
            3     5  11 1
            4     5  12 1
            5     7  13 1
            6     8  14 2
            7    15   9 1 #Up
            8    11  16 1
            9    13  17 2
            10   15  18 1
            11   18  19 2
            12   19  20 1
            13    6   7 1
            14   10   9 1 #Up
            15   10  11 1
            16   12  15 1
            17   14  17 1
            18   16  18 1
            19    1   2 2
            20    1   3 1
            21    9  21 1
            22    1   4 1
            23    2   5 1
            24    2   6 1
            25   21  22 2
            26   17  23 1
            27    3   7 2
            28   23  24 1


entry: C12073
name: --- - 11-Methoxy-vinorine
formula: C22H24N2O3
kcf:
ATOM        27
            1   C1z C     4.7224  -13.1032
            2   C2y C     5.1198  -13.6680
            3   C8y C     4.0570  -13.3140
            4   C1y C     4.7155  -11.4412
            5   C1x C     5.0096  -12.4709
            6   C1y C     5.7514  -13.5248
            7   N2x N     4.7121  -14.2301
            8   C8y C     4.0536  -14.0089
            9   C8x C     3.4551  -12.9627
            10  C1y C     6.6978  -11.4412
            11  O7a O     4.2861  -10.8911
            12  C1y C     5.7018  -12.4041
            13  N1y N     6.0992  -12.9731
            14  C1x C     6.3039  -13.8319
            15  C8x C     3.4551  -14.3602
            16  C8x C     2.8461  -13.3140
            17  C1y C     6.6944  -13.2802
            18  C1x C     7.0595  -12.8222
            19  C8y C     2.8461  -14.0089
            20  C2y C     7.6112  -13.1735
            21  C2b C     8.2897  -13.3270
            22  C1a C     8.4970  -13.9959
            23  C7a C     3.6823  -10.5412
            24  O7a O     3.6869   -9.8413
            25  C1a C     3.0739  -10.8872
            26  O2a O     2.2373  -14.3605
            27  C1a C     1.6284  -14.0091
BOND        32
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 2
            4     3   8 2
            5     3   9 1
            6     4  10 1
            7     4  11 1 #Down
            8     5  12 1
            9     6  13 1
            10    6  14 1
            11    8  15 1
            12    9  16 2
            13   17  10 1 #Up
            14   13  18 1
            15   15  19 2
            16   17  20 1
            17   20  21 2
            18   21  22 1
            19    7   8 1
            20   12  10 1 #Up
            21   12  13 1
            22   14  17 1
            23   16  19 1
            24   18  20 1
            25   11  23 1
            26    1   2 1
            27   23  24 2
            28    1   3 1
            29   23  25 1
            30   19  26 1
            31    1   4 1
            32   26  27 1


entry: C12075
name: --- - Tetraphyllicine - NSC72114
formula: C20H24N2O
kcf:
ATOM        23
            1   C1z C     4.1141  -12.4615
            2   C1y C     4.5115  -13.0263
            3   C8y C     3.4487  -12.6723
            4   C1y C     4.1072  -10.7995
            5   C1x C     4.4013  -11.8292
            6   C1y C     5.1431  -12.8831
            7   N1y N     4.1038  -13.5884
            8   C8y C     3.4453  -13.3672
            9   C8x C     2.8468  -12.3210
            10  C1y C     6.0895  -10.7995
            11  O1a O     3.6778  -10.2494
            12  C1y C     5.0935  -11.7624
            13  N1y N     5.4909  -12.3314
            14  C1x C     5.6956  -13.1902
            15  C8x C     2.8468  -13.7185
            16  C8x C     2.2378  -12.6723
            17  C1y C     6.0861  -12.6385
            18  C1x C     6.4512  -12.1805
            19  C8x C     2.2378  -13.3672
            20  C2y C     7.0029  -12.5318
            21  C2b C     7.6814  -12.6853
            22  C1a C     7.8887  -13.3542
            23  C1a C     4.3153  -14.2498
BOND        28
            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   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    1   2 1
            27    1   3 1
            28    7  23 1


entry: C12076
name: --- - Deoxyanisatin
formula: C15H20O7
kcf:
ATOM        22
            1   C1z C     3.9814  -11.9225
            2   C1z C     3.9814  -12.7467
            3   C1x C     4.6986  -11.5087
            4   C1y C     3.1951  -11.6674
            5   C1x C     3.9745  -11.0949
            6   C1z C     4.6951  -13.1639
            7   C1y C     3.1986  -13.0053
            8   O1a O     3.7641  -13.5432
            9   C1y C     5.4089  -11.9225
            10  C1x C     2.7124  -12.3363
            11  C1a C     2.6055  -11.0811
            12  C7x C     4.6848  -10.6949
            13  C1z C     5.4089  -12.7467
            14  C7x C     5.2779  -13.7501
            15  C1x C     4.1055  -13.7467
            16  O1a O     2.9434  -13.7880
            17  O7x O     5.4020  -11.0984
            18  O7x O     4.6883   -9.8673
            19  C1a C     6.2331  -12.7467
            20  O1a O     5.9917  -13.3294
            21  O7x O     4.6917  -14.3329
            22  O7x O     6.1020  -13.7536
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     9   3 1 #Down
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    6  15 1 #Up
            15    7  16 1 #Down
            16    9  17 1
            17   12  18 2
            18   13  19 1 #Up
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 2
            22    7  10 1
            23    9  13 1
            24   12  17 1
            25   15  21 1


entry: C12077
name: --- - Palustric acid - NSC 148945 - 8,13-Abietadien-18-oic acid
formula: C20H30O2
kcf:
ATOM        22
            1   C1z C     2.7703  -13.2338
            2   C6a C     2.5537  -14.0288
            3   C1a C     2.9774  -14.0288
            4   O6a O     3.1313  -14.6140
            5   O6a O     1.7511  -14.2428
            6   C2y C     5.6643  -10.7473
            7   C1x C     4.2209  -10.7458
            8   C1x C     4.9541  -10.3327
            9   C2y C     4.2210  -11.5731
            10  C1x C     4.2138  -13.2465
            11  C1x C     4.9417  -12.8208
            12  C1c C     6.3750  -10.3291
            13  C1y C     3.5000  -12.8268
            14  C1z C     3.5116  -11.9916
            15  C1x C     2.7935  -11.5634
            16  C1x C     2.0638  -11.9704
            17  C1x C     2.0522  -12.8056
            18  C1a C     3.5000  -11.1625
            19  C2x C     5.6542  -11.5709
            20  C2y C     4.9417  -11.9792
            21  C1a C     6.3708   -9.5042
            22  C1a C     7.0875  -10.7375
BOND        24
            1     2   5 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4     2   4 1
            5    15  16 1
            6    16  17 1
            7    17   1 1
            8     1  13 1
            9    14   9 1
            10    9  20 2
            11    8   7 1
            12    6  12 1
            13   14  18 1 #Up
            14    6  19 2
            15    9   7 1
            16   19  20 1
            17   13  10 1
            18   12  21 1
            19    6   8 1
            20   12  22 1
            21   10  11 1
            22   20  11 1
            23   13  14 1
            24   14  15 1


entry: C12078
formula: C20H28O2
name:
--- 
- Dehydroabietic acid
- (-)-Dehydroabietic acid
- 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid
- Abieta-8,11,13-trien-18-oic acid
- Dehydroabietate

kcf:
ATOM        22
            1   C1z C     2.7703  -13.2338
            2   C6a C     2.5537  -14.0288
            3   C1a C     2.9774  -14.0288
            4   O6a O     3.1313  -14.6140
            5   O6a O     1.7511  -14.2428
            6   C8y C     5.6643  -10.7473
            7   C8x C     4.2209  -10.7458
            8   C8x C     4.9541  -10.3327
            9   C8y C     4.2210  -11.5731
            10  C1x C     4.2138  -13.2465
            11  C1x C     4.9417  -12.8208
            12  C1c C     6.3750  -10.3291
            13  C1y C     3.5000  -12.8268
            14  C1z C     3.5116  -11.9916
            15  C1x C     2.7935  -11.5634
            16  C1x C     2.0638  -11.9704
            17  C1x C     2.0522  -12.8056
            18  C1a C     3.5000  -11.1625
            19  C8x C     5.6542  -11.5709
            20  C8y C     4.9417  -11.9792
            21  C1a C     6.3708   -9.5042
            22  C1a C     7.0875  -10.7375
BOND        24
            1     2   5 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4     2   4 1
            5    15  16 1
            6    16  17 1
            7    17   1 1
            8     1  13 1
            9    14   9 1
            10    9  20 1
            11    8   7 1
            12    6  12 1
            13   14  18 1 #Up
            14    6  19 1
            15    9   7 2
            16   19  20 2
            17   13  10 1
            18   12  21 1
            19    6   8 2
            20   12  22 1
            21   10  11 1
            22   20  11 1
            23   13  14 1
            24   14  15 1


entry: C12079
name: --- - alpha-Arbutin
formula: C12H16O7
kcf:
ATOM        19
            1   C1y C     1.5625   -2.8501
            2   O2x O     0.8487   -2.4329
            3   C1y C     1.5625   -3.6811
            4   O2a O     2.2797   -2.4363
            5   C1y C     0.1280   -2.8501
            6   C1y C     0.8487   -4.0915
            7   O1a O     2.2797   -4.0915
            8   C8y C     2.9935   -2.8467
            9   C1y C     0.1280   -3.6811
            10  C1b C    -0.5927   -2.4329
            11  O1a O     0.8487   -4.9225
            12  C8x C     2.9935   -3.6708
            13  C8x C     3.7108   -2.4329
            14  O1a O    -0.5927   -4.0949
            15  O1a O    -1.3099   -2.8501
            16  C8x C     3.7108   -4.0811
            17  C8x C     4.4246   -2.8467
            18  C8y C     4.4246   -3.6708
            19  O1a O     5.1384   -4.0811
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18   18  19 1
            19    6   9 1
            20   17  18 1


entry: C12080
name: --- - Resistomycin
formula: C22H16O6
kcf:
ATOM        28
            1   C1z C     0.6213   -3.5872
            2   C1a C     1.0296   -2.8705
            3   C1a C     0.2046   -2.8705
            4   C8y C    -2.2458   -5.2250
            5   C8x C    -2.2458   -6.0500
            6   C8y C    -1.5296   -6.4625
            7   C8y C    -0.8212   -6.0500
            8   C5x C    -0.1085   -6.4655
            9   C8y C     0.6038   -6.0539
            10  C8y C     1.3127   -6.4718
            11  C8x C     2.0290   -6.0668
            12  C8y C     2.0365   -5.2440
            13  C8y C     0.6078   -5.2328
            14  C8y C     1.3238   -4.8272
            15  C5x C     1.3305   -4.0044
            16  C8y C    -1.5296   -4.8125
            17  C8y C    -0.8194   -5.2280
            18  C8y C    -0.1044   -4.8207
            19  C8y C    -0.0997   -3.9979
            20  C8x C    -0.8099   -3.5823
            21  C8y C    -1.5249   -3.9896
            22  O5x O     2.0484   -3.5978
            23  O1a O     2.7539   -4.8367
            24  O1a O     1.3052   -7.2968
            25  O5x O    -0.1101   -7.2905
            26  O1a O    -1.5277   -7.2875
            27  C1a C    -2.9601   -4.8121
            28  O1a O    -2.2370   -3.5730
BOND        32
            1     1   2 1
            2    18  13 1
            3    13  14 1
            4    14  15 1
            5    15   1 1
            6     1  19 1
            7    17   7 2
            8     7   8 1
            9     8   9 1
            10    1   3 1
            11    4   5 1
            12    5   6 2
            13   16  17 1
            14   17  18 1
            15   18  19 2
            16   19  20 1
            17   20  21 2
            18   21  16 1
            19    6   7 1
            20   15  22 2
            21   13   9 2
            22   12  23 1
            23    9  10 1
            24   10  24 1
            25   10  11 2
            26    8  25 2
            27   11  12 1
            28    6  26 1
            29   12  14 2
            30    4  27 1
            31   16   4 2
            32   21  28 1


entry: C12081
name: --- - Soyasaponin II
formula: C47H76O17
kcf:
ATOM        64
            1   C1y C     1.5458   -4.4668
            2   C1y C     1.5708   -5.2887
            3   O2x O     0.8165   -4.0745
            4   O2a O     2.3002   -5.6850
            5   C1y C     0.8658   -5.7269
            6   C1y C     0.1090   -4.4986
            7   C1y C     2.3245   -6.5153
            8   C1y C     0.1364   -5.3305
            9   O1a O     0.8855   -6.5585
            10  C6a C    -0.6233   -4.1047
            11  C1y C     3.0552   -6.9122
            12  O2x O     1.6088   -6.9474
            13  O1a O    -0.5779   -5.7714
            14  O6a O    -0.6436   -3.2814
            15  O6a O    -1.3269   -4.5434
            16  O2a O     3.7579   -6.4815
            17  C1y C     3.0749   -7.7439
            18  C1x C     1.6349   -7.7817
            19  C1y C     4.4780   -6.8764
            20  C1y C     2.3673   -8.1798
            21  O1a O     3.7973   -8.1449
            22  C1y C     5.1800   -6.4268
            23  O2x O     4.5196   -7.7124
            24  O1a O     2.3853   -9.0144
            25  C1y C     5.9189   -6.8085
            26  O1a O     5.1813   -5.6043
            27  C1y C     5.2632   -8.0905
            28  C1y C     5.9603   -7.6363
            29  O1a O     6.6155   -6.3541
            30  O1a O     6.7017   -8.0108
            31  C1y C     5.1482   -2.4047
            32  C1z C     5.8615   -2.8255
            33  C1z C     4.4272   -2.8186
            34  C1x C     5.1551   -1.5761
            35  C1z C     6.5755   -2.4116
            36  C1x C     5.8615   -3.6541
            37  C1a C     5.8512   -1.9901
            38  C1y C     4.4237   -3.6472
            39  C1x C     3.7019   -2.4013
            40  C1a C     4.4203   -1.9866
            41  C2x C     5.8719   -1.1649
            42  C2y C     6.5859   -1.5864
            43  C1x C     7.2897   -2.8359
            44  C1a C     6.5686   -3.2402
            45  C1x C     5.1413   -4.0653
            46  C1z C     3.7019   -4.0618
            47  C1x C     2.9817   -2.8186
            48  C1y C     7.3103   -1.1863
            49  C1x C     8.0099   -2.4330
            50  C1y C     2.9817   -3.6472
            51  C1b C     3.9194   -4.8664
            52  C1a C     3.2819   -4.7829
            53  C1z C     8.0168   -1.6079
            54  C1x C     7.3207   -0.3612
            55  O2a O     2.2691   -4.0618
            56  C1y C     8.7294   -1.2070
            57  C1a C     8.0099   -0.7793
            58  C1z C     8.0417    0.0425
            59  C1x C     8.7398   -0.3819
            60  O1a O     9.4512   -1.6285
            61  C1a C     8.2534    0.8446
            62  C1a C     7.6160    0.7614
            63  O1a O     4.3250   -5.5793
            64  C1a C     5.3073   -8.9143
BOND        71
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     7   4 1 #Up
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   19  16 1 #Up
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1
            22   19  23 1
            23   20  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Down
            29   28  30 1 #Up
            30    6   8 1
            31   18  20 1
            32   31  32 1
            33   31  33 1
            34   31  34 1
            35   32  35 1
            36   32  36 1
            37   32  37 1 #Up
            38   33  38 1
            39   33  39 1
            40   33  40 1 #Up
            41   34  41 1
            42   35  42 1
            43   35  43 1
            44   35  44 1 #Down
            45   36  45 1
            46   38  46 1
            47   39  47 1
            48   42  48 1
            49   43  49 1
            50   46  50 1
            51   46  51 1 #Up
            52   46  52 1 #Down
            53   48  53 1
            54   48  54 1
            55   50  55 1 #Up
            56   53  56 1
            57   53  57 1 #Up
            58   54  58 1
            59   56  59 1
            60   56  60 1 #Up
            61   58  61 1
            62   58  62 1
            63   38  45 1
            64   41  42 2
            65   47  50 1
            66   49  53 1
            67   58  59 1
            68    1  55 1 #Up
            69   27  28 1
            70   51  63 1
            71   27  64 1 #Down


entry: C12082
formula: C18H30O16
name:
--- 
- alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta- D-glucuronopyranoside
- beta-Fabatriose

kcf:
ATOM        34
            1   C1y C     6.2000   -5.3084
            2   C1y C     6.2250   -6.1261
            3   O2x O     5.4748   -4.9203
            4   O2a O     6.9502   -6.5224
            5   C1y C     5.5241   -6.5643
            6   C1y C     4.7715   -5.3402
            7   C1y C     6.9745   -7.3486
            8   C1y C     4.7989   -6.1679
            9   O1a O     5.5438   -7.3918
            10  C6a C     4.0434   -4.9463
            11  C1y C     7.7010   -7.7413
            12  O2x O     6.2630   -7.7765
            13  O1a O     4.0888   -6.6047
            14  O6a O     4.0231   -4.1272
            15  O6a O     3.3439   -5.3850
            16  O2a O     8.4037   -7.3148
            17  C1y C     7.7207   -8.5688
            18  C1y C     6.2891   -8.6066
            19  C1y C     9.1197   -7.7055
            20  C1y C     7.0173   -9.0047
            21  O1a O     8.4390   -8.9698
            22  C1b C     5.5791   -9.0398
            23  C1y C     9.8175   -7.2601
            24  O2x O     9.1613   -8.5373
            25  O1a O     7.0353   -9.8352
            26  C1y C    10.5522   -7.6376
            27  O1a O     9.7771   -6.4417
            28  C1y C     9.9007   -8.9154
            29  C1y C    10.5936   -8.4612
            30  O1a O    11.2447   -7.1874
            31  C1a C     9.9455   -9.7402
            32  O1a O    11.3309   -8.8357
            33  O1a O     6.9191   -4.9076
            34  O1a O     4.8566   -8.6375
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     7   4 1 #Up
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   19  16 1 #Up
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Up
            25   23  26 1
            26   23  27 1 #Down
            27   24  28 1
            28   26  29 1
            29   26  30 1 #Down
            30   28  31 1 #Down
            31   29  32 1 #Up
            32    6   8 1
            33   18  20 1
            34    1  33 1 #Up
            35   28  29 1
            36   22  34 1


entry: C12083
name: --- - (5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid - (5Z,7E,9E,14Z,17Z)-Eicosapentaenoate
formula: C20H30O2
kcf:
ATOM        22
            1   C2b C    12.6965   -8.5894
            2   C2b C    13.5250   -8.5894
            3   C1b C    14.2439   -9.0016
            4   C2b C    14.9585   -8.5894
            5   C2b C    15.7871   -8.5894
            6   C1b C    16.5094   -9.0016
            7   C1a C    17.2241   -8.5894
            8   C2b C     7.7099   -9.0191
            9   C2b C     6.9945   -8.6069
            10  C2b C     6.1659   -8.6069
            11  C1b C     5.4547   -9.0191
            12  C1b C     4.7255   -8.6069
            13  C1b C     4.0109   -9.0191
            14  C6a C     3.2921   -8.6069
            15  O6a O     2.5740   -9.0191
            16  O6a O     3.2921   -7.7741
            17  C2b C     8.4208   -8.6042
            18  C2b C     9.1333   -9.0125
            19  C2b C     9.8458   -8.6000
            20  C1b C    10.5583   -9.0083
            21  C1b C    11.2708   -8.5958
            22  C1b C    11.9833   -9.0042
BOND        21
            1     1   2 2
            2     8   9 1
            3     9  10 2
            4    10  11 1
            5    11  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    14  16 2
            10    2   3 1
            11    8  17 2
            12    3   4 1
            13   17  18 1
            14    4   5 2
            15   18  19 2
            16    5   6 1
            17   19  20 1
            18    6   7 1
            19   20  21 1
            20   21  22 1
            21   22   1 1


entry: C12085
name: --- - Bis-noryangonin
formula: C13H10O4
kcf:
ATOM        17
            1   C8y C     6.9094   -4.0181
            2   C8x C     6.9094   -4.8422
            3   C2b C     6.1921   -3.6009
            4   O7x O     7.6232   -3.6009
            5   C8y C     7.6266   -5.2560
            6   C2b C     5.4749   -4.0112
            7   C8y C     8.3404   -4.0147
            8   C8x C     8.3439   -4.8422
            9   O1a O     7.6266   -6.0836
            10  C8y C     4.7611   -3.5940
            11  O7x O     9.0611   -3.5974
            12  C8x C     4.7611   -2.7664
            13  C8x C     4.0473   -4.0112
            14  C8x C     4.0473   -2.3526
            15  C8x C     3.3301   -3.5940
            16  C8y C     3.3301   -2.7664
            17  O1a O     2.6094   -2.3526
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17    7   8 1
            18   15  16 2


entry: C12087
name: --- - p-Coumaroyltriacetic acid lactone
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C     6.4928  -12.5056
            2   C8x C     6.4928  -13.3297
            3   O7x O     7.2066  -12.0884
            4   C8y C     7.2100  -13.7435
            5   C8y C     7.9238  -12.5022
            6   C8x C     7.9273  -13.3297
            7   O1a O     7.2100  -14.5711
            8   O7x O     8.6445  -12.0849
            9   C1b C     5.7772  -12.0950
            10  C5a C     5.0638  -12.5094
            11  C2b C     4.3483  -12.0988
            12  O5a O     5.0660  -13.3344
            13  C2b C     4.3461  -11.2738
            14  C8y C     3.6305  -10.8632
            15  C8x C     3.6297  -10.0390
            16  C8x C     2.9142   -9.6284
            17  C8y C     2.2008  -10.0428
            18  C8x C     2.2030  -10.8678
            19  C8x C     2.9186  -11.2784
            20  O1a O     1.4852   -9.6322
BOND        21
            1     9  10 1
            2     1   3 1
            3    10  11 1
            4     2   4 1
            5    10  12 2
            6     3   5 1
            7    11  13 2
            8     4   6 2
            9    13  14 1
            10    4   7 1
            11    5   8 2
            12    5   6 1
            13    1   9 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  14 1
            20    1   2 2
            21   17  20 1


entry: C12088
name: --- - 4-Hydroxycinnamoylmethane - p-Hydroxybenzalacetone - 4-(p-Hydroxyphenyl)-3-buten-2-one
formula: C10H10O2
kcf:
ATOM        12
            1   C8x C     5.4333  -10.3042
            2   C8y C     5.4333  -11.1292
            3   C8x C     6.1495  -11.5417
            4   C8x C     6.8615  -11.1292
            5   C8y C     6.8615  -10.3042
            6   C8x C     6.1495   -9.8917
            7   O1a O     7.5763   -9.8922
            8   C2b C     4.7191  -11.5420
            9   C2b C     4.0044  -11.1299
            10  C5a C     3.2901  -11.5428
            11  C1a C     2.5754  -11.1306
            12  O5a O     3.2906  -12.3678
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     2   8 1
            5     2   3 1
            6     8   9 2
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10   10  11 1
            11    5   6 2
            12   10  12 2


entry: C12089
name: --- - NAC-Diketide
formula: C15H17NO4S
kcf:
ATOM        21
            1   C1a C    -0.9500  -14.6792
            2   C5a C    -0.2375  -14.2667
            3   N1b N     0.4750  -14.6792
            4   C1b C     1.1875  -14.2667
            5   C1b C     1.9000  -14.6792
            6   S2a S     2.6125  -14.2667
            7   C5a C     3.3250  -14.6792
            8   C1b C     4.0375  -14.2667
            9   C5a C     4.7500  -14.6792
            10  C2b C     5.4625  -14.2667
            11  O5a O    -0.2375  -13.4417
            12  O5a O     3.3250  -15.5042
            13  O5a O     4.7500  -15.5042
            14  C2b C     5.4615  -13.4417
            15  C8y C     6.1755  -13.0283
            16  C8x C     6.8870  -13.4386
            17  C8x C     7.6010  -13.0253
            18  C8y C     7.6000  -12.2003
            19  C8x C     6.8851  -11.7886
            20  C8x C     6.1711  -12.2020
            21  O1a O     8.3140  -11.7869
BOND        21
            1     2  11 2
            2     5   6 1
            3     7  12 2
            4     1   2 1
            5     9  13 2
            6     6   7 1
            7    10  14 2
            8     3   4 1
            9    14  15 1
            10    7   8 1
            11    8   9 1
            12    4   5 1
            13    9  10 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   20  15 1
            20    2   3 1
            21   18  21 1


entry: C12090
name: --- - Methylstyrylpyron
formula: C14H12O4
kcf:
ATOM        18
            1   C8x C    17.1125  -12.2375
            2   C8y C    17.1125  -13.0667
            3   C8x C    16.3921  -13.4834
            4   C8x C    15.6759  -13.0667
            5   C8y C    15.6759  -12.2375
            6   C8x C    16.3921  -11.8250
            7   O1a O    14.9571  -11.8255
            8   C2b C    17.8268  -13.4837
            9   C2b C    18.5456  -13.0674
            10  C8y C    19.2640  -13.4845
            11  O7x O    19.9804  -13.0662
            12  C8y C    20.6988  -13.4833
            13  C8y C    20.6983  -14.3124
            14  C8y C    19.9796  -14.7245
            15  C8x C    19.2611  -14.3117
            16  O7x O    21.4177  -13.0670
            17  C1a C    21.4168  -14.7253
            18  O1a O    19.9791  -15.5537
BOND        19
            1     8   9 2
            2     3   4 2
            3     9  10 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  10 2
            14    1   2 2
            15   12  16 2
            16    2   8 1
            17   13  17 1
            18    2   3 1
            19   14  18 1


entry: C12091
name: --- - Cerberoside
formula: C42H66O18
kcf:
ATOM        60
            1   C1y C     4.1345  -16.1299
            2   O2x O     3.4233  -15.7152
            3   C1y C     2.7065  -16.1273
            4   C1y C     2.7050  -16.9500
            5   C1y C     3.4203  -17.3607
            6   C1y C     4.1330  -16.9526
            7   C1y C     6.2610  -13.2737
            8   O2x O     5.5563  -13.6798
            9   C1y C     6.9695  -13.6795
            10  C1y C     5.5590  -14.4992
            11  C1y C     6.9733  -14.4915
            12  O1a O     7.6756  -13.2653
            13  C1y C     6.2675  -14.9051
            14  C1b C     4.8508  -14.9114
            15  O1a O     7.6818  -14.8973
            16  O1a O     6.2678  -15.7231
            17  O2a O     4.8524  -15.7273
            18  O1a O     3.4114  -18.1776
            19  C1b C     1.9942  -15.7106
            20  O1a O     4.8426  -17.3623
            21  O1a O     1.9939  -17.3570
            22  O1a O     1.2826  -16.1209
            23  O2a O     6.2599  -12.4487
            24  C1y C     4.1379  -12.0384
            25  C1y C     4.8442  -12.4487
            26  C1y C     4.1379  -11.2184
            27  C1y C     5.5469  -12.0384
            28  O2a O     4.8442  -13.2653
            29  O2x O     4.8442  -10.7740
            30  C1a C     3.4318  -10.8157
            31  C1y C     5.5469  -11.2184
            32  O2a O     6.2599  -10.8157
            33  C1a C     4.1339  -13.6736
            34  C1z C    10.4951   -9.1927
            35  C1y C     9.7856   -9.5955
            36  C1z C    10.5020   -8.3796
            37  C1x C    11.8972   -9.2065
            38  O1a O    10.4883  -10.0024
            39  C1y C     9.0862   -9.1823
            40  C1x C     9.7856  -10.4085
            41  C1y C    11.2116   -7.9831
            42  C1x C     9.7993   -7.9658
            43  C1a C    10.4986   -7.5631
            44  C1x C    11.9075   -8.4003
            45  C1z C     8.3793   -9.5886
            46  C1x C     9.0966   -8.3693
            47  C1x C     9.0828  -10.8154
            48  C2y C    11.2185   -7.1700
            49  C1y C     8.3801  -10.4051
            50  C1x C     7.6697   -9.1823
            51  C1a C     8.3766   -8.7685
            52  C1x C    10.9668   -6.3983
            53  C2x C    12.0351   -7.1666
            54  C1x C     7.6697  -10.8120
            55  C1x C     6.9670   -9.5886
            56  O7x O    11.6289   -5.9197
            57  C7x C    12.2800   -6.3983
            58  C1y C     6.9670  -10.4051
            59  O7x O    13.0585   -6.1473
            60  O1a O     3.4228  -12.4499
BOND        67
            1    11  13 1
            2     1  17 1 #Up
            3     1   2 1
            4     5  18 1 #Up
            5     2   3 1
            6     3  19 1 #Up
            7     3   4 1
            8     7  23 1 #Up
            9     6  20 1 #Down
            10    4   5 1
            11    4  21 1 #Down
            12    5   6 1
            13   19  22 1
            14    6   1 1
            15    7   8 1
            16    7   9 1
            17    8  10 1
            18    9  11 1
            19    9  12 1 #Down
            20   10  13 1
            21   10  14 1 #Up
            22   11  15 1 #Up
            23   13  16 1 #Down
            24   28  33 1
            25   24  25 1
            26   24  26 1
            27   25  27 1
            28   25  28 1 #Down
            29   26  29 1
            30   26  30 1 #Down
            31   27  31 1
            32   27  23 1 #Up
            33   31  32 1 #Up
            34   29  31 1
            35   34  35 1
            36   34  36 1
            37   34  37 1
            38   34  38 1 #Up
            39   35  39 1
            40   35  40 1
            41   36  41 1
            42   36  42 1
            43   36  43 1 #Up
            44   37  44 1
            45   39  45 1
            46   39  46 1
            47   40  47 1
            48   41  48 1
            49   45  49 1
            50   45  50 1
            51   45  51 1 #Up
            52   48  52 1
            53   48  53 2
            54   49  54 1
            55   50  55 1
            56   52  56 1
            57   53  57 1
            58   54  58 1
            59   57  59 2
            60   58  32 1 #Up
            61   41  44 1
            62   42  46 1
            63   47  49 1
            64   55  58 1
            65   56  57 1
            66   14  17 1
            67   24  60 1 #Up


entry: C12092
name: --- - N-Methylanthraniloyl-CoA
formula: C29H43N8O17P3S
kcf:
ATOM        58
            1   N4y N     2.9815   -1.7500
            2   C1y C     2.6711   -3.0534
            3   C8y C     1.6711   -1.7500
            4   C8x C     2.9849   -0.9914
            5   C1y C     2.4435   -3.7569
            6   O2x O     2.0504   -2.6052
            7   C8y C     1.6711   -0.9914
            8   N5x N     1.0125   -2.1328
            9   N5x N     2.3297   -0.6129
            10  C1y C     1.6780   -3.7569
            11  O1a O     2.8849   -4.3638
            12  C1y C     1.4401   -3.0431
            13  C8y C     1.0125   -0.6178
            14  C8x C     0.3642   -1.7500
            15  O2b O     1.2953   -4.2948
            16  C1b C     0.7401   -2.8224
            17  N5x N     0.3642   -0.9914
            18  N1a N     1.0125    0.1255
            19  P1b P     0.4953   -4.2914
            20  O2b O    -0.2875   -3.3052
            21  O1c O     0.5539   -3.5776
            22  O1c O    -0.2358   -4.3086
            23  O3b O     0.4918   -5.0431
            24  P1b P    -1.4841   -3.3190
            25  O2c O    -1.4841   -4.9086
            26  O1c O    -1.4772   -2.5603
            27  O3b O    -2.2358   -3.3086
            28  P1b P    -1.4806   -6.4362
            29  O2b O    -0.6978   -6.4224
            30  O1c O    -1.4909   -7.3259
            31  O3b O    -2.2323   -6.4224
            32  C1b C    -0.0530   -6.0466
            33  C1d C     0.5987   -6.4224
            34  C1c C     1.2470   -6.0466
            35  C1a C     0.5884   -7.0879
            36  C1a C     0.5815   -5.6466
            37  C5a C     1.8987   -6.4224
            38  O1a O     1.2470   -5.2983
            39  N1b N     2.5470   -6.0466
            40  O5a O     1.8987   -7.1741
            41  C1b C     3.1953   -6.4224
            42  C1b C     3.8470   -6.0466
            43  C5a C     4.4953   -6.4224
            44  N1b N     5.1435   -6.0466
            45  O5a O     4.4953   -7.1707
            46  C1b C     5.7953   -6.4224
            47  C1b C     6.4435   -6.0466
            48  S2a S     7.0918   -6.4259
            49  C5a C     7.7401   -6.0500
            50  C8y C     8.3884   -6.4259
            51  O5a O     7.7435   -5.2983
            52  C8y C     9.0470   -6.0466
            53  C8x C     8.3884   -7.1741
            54  C8x C     9.7022   -6.4293
            55  N1b N     9.0470   -5.2948
            56  C8x C     9.0401   -7.5569
            57  C8x C     9.6987   -7.1879
            58  C1a C     8.3959   -4.9189
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2
            61   55  58 1


entry: C12093
name: --- - 1,3-Dihydroxy-N-methylacridone
formula: C14H11NO3
kcf:
ATOM        18
            1   C8y C    20.0465  -15.7685
            2   C8x C    20.0454  -14.9393
            3   C8y C    19.3245  -14.5236
            4   C8x C    19.3267  -16.1819
            5   C8y C    18.6100  -15.7703
            6   C8y C    18.6124  -14.9412
            7   C8y C    17.8992  -14.5224
            8   N4y N    17.8943  -16.1808
            9   C8y C    17.1769  -15.7661
            10  C8y C    17.1832  -14.9391
            11  C8x C    16.4697  -14.5180
            12  C8x C    15.7497  -14.9281
            13  C8x C    15.7434  -15.7551
            14  C8x C    16.4570  -16.1720
            15  C1a C    17.8919  -17.0099
            16  O5x O    17.8997  -13.6933
            17  O1a O    19.3215  -13.6944
            18  O1a O    20.7655  -16.1804
BOND        20
            1     8   5 1
            2     5   4 1
            3     4   1 2
            4     1   2 1
            5     2   3 2
            6     3   6 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    5   6 2
            14    8  15 1
            15    6   7 1
            16    7  16 2
            17    7  10 1
            18    3  17 1
            19    9   8 1
            20    1  18 1


entry: C12095
name: --- - Cyanidin 3-O-(6-O-p-coumaroyl)glucoside
formula: C30H27O13
kcf:
ATOM        43
            1   C1b C     1.7258   -3.9637
            2   O7a O     1.0120   -4.3775
            3   C7a C     1.0041   -5.2000
            4   C2b C     0.2858   -5.6057
            5   O7a O     1.7146   -5.6193
            6   C2b C     0.2791   -6.4292
            7   C8y C    -0.4386   -6.8359
            8   C8x C    -1.1456   -6.4163
            9   C8x C    -1.8634   -6.8230
            10  C8y C    -1.8700   -7.6480
            11  C8x C    -1.1589   -8.0662
            12  C8x C    -0.4411   -7.6595
            13  O1a O    -2.5878   -8.0547
            14  C8y C    -0.4156   -0.2430
            15  C8y C    -0.4191   -1.0706
            16  C8y C     0.3051    0.1708
            17  O2x O    -1.1294    0.1777 #+
            18  O2a O     0.2326   -1.4464
            19  C8x C    -1.1363   -1.4809
            20  C8x C     1.0223   -0.2464
            21  C8x C     0.3051    1.0018
            22  C8y C    -1.8501   -0.2361
            23  C1y C     1.0085   -1.9016
            24  C8y C    -1.8536   -1.0637
            25  C8y C     1.7430    0.1674
            26  C8x C     1.0258    1.4156
            27  C8x C    -2.5674    0.1811
            28  O2x O     1.0085   -2.7257
            29  C1y C     1.7258   -1.4878
            30  C8y C    -2.5674   -1.4775
            31  C8y C     1.7464    0.9984
            32  O1a O     2.4568   -0.2464
            33  C8y C    -3.2846   -0.2361
            34  C1y C     1.7258   -3.1395
            35  C1y C     2.4361   -1.9016
            36  O1a O     1.7258   -0.6637
            37  C8x C    -3.2846   -1.0637
            38  O1a O     2.4602    1.4087
            39  O1a O    -3.9984    0.1742
            40  C1y C     2.4361   -2.7257
            41  O1a O     3.1533   -1.4878
            42  O1a O     3.1533   -3.1361
            43  O1a O    -2.5666   -2.3025
BOND        47
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     4   6 2
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12   7 1
            11   10  13 1
            12    6   7 1
            13    1   2 1
            14   29  36 1 #Down
            15   30  37 2
            16   31  38 1
            17   33  39 1
            18   34  40 1
            19   34   1 1 #Up
            20   35  41 1 #Up
            21   40  42 1 #Down
            22   22  24 2
            23   26  31 1
            24   33  37 1
            25   35  40 1
            26   14  15 1
            27   14  16 1
            28   14  17 2
            29   15  18 1
            30   15  19 2
            31   16  20 2
            32   16  21 1
            33   17  22 1
            34   23  18 1 #Up
            35   19  24 1
            36   30  43 1
            37   20  25 1
            38   21  26 2
            39   22  27 1
            40   23  28 1
            41   23  29 1
            42   24  30 1
            43   25  31 2
            44   25  32 1
            45   27  33 2
            46   28  34 1
            47   29  35 1


entry: C12096
name: --- - Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside
formula: C36H37O18
kcf:
ATOM        54
            1   C1b C    20.4507  -14.7720
            2   O7a O    19.7328  -15.1858
            3   C7a C    19.7249  -16.0125
            4   C2b C    19.0024  -16.4223
            5   O7a O    20.4395  -16.4359
            6   C2b C    18.9957  -17.2500
            7   C8y C    18.2738  -17.6567
            8   C8x C    17.5668  -17.2370
            9   C8x C    16.8449  -17.6438
            10  C8y C    16.8383  -18.4729
            11  C8x C    17.5535  -18.8953
            12  C8x C    18.2713  -18.4844
            13  O1a O    16.1163  -18.8838
            14  C1y C    15.5222  -13.5308
            15  O2x O    14.8059  -13.1178
            16  C1y C    14.0872  -13.5303
            17  C1y C    14.0872  -14.3594
            18  C1y C    14.8059  -14.7761
            19  C1y C    15.5245  -14.3594
            20  O1a O    16.2437  -14.7751
            21  O1a O    14.8059  -15.6053
            22  O1a O    13.3686  -14.7761
            23  C1b C    13.3686  -13.1178
            24  C8y C    18.2968  -11.0305
            25  C8y C    18.2933  -11.8622
            26  C8y C    19.0217  -10.6167
            27  O2x O    17.5830  -10.6098 #+
            28  O2a O    18.9492  -12.2422
            29  C8x C    17.5761  -12.2767
            30  C8x C    19.7431  -11.0339
            31  C8x C    19.0217   -9.7815
            32  C8y C    16.8582  -11.0236
            33  C1y C    19.7293  -12.6974
            34  C8y C    16.8547  -11.8553
            35  C8y C    20.4679  -10.6201
            36  C8x C    19.7466   -9.3635
            37  C8x C    16.1367  -10.6064
            38  O2x O    19.7293  -13.5257
            39  C1y C    20.4507  -12.2836
            40  C8y C    16.1367  -12.2733
            41  C8y C    20.4713   -9.7849
            42  O1a O    21.1859  -11.0339
            43  C8y C    15.4153  -11.0236
            44  C1y C    20.4507  -13.9436
            45  C1y C    21.1652  -12.6974
            46  O1a O    20.4507  -11.4553
            47  C8x C    15.4153  -11.8553
            48  O1a O    21.1893   -9.3704
            49  O1a O    14.6974  -10.6133
            50  C1y C    21.1652  -13.5257
            51  O1a O    21.8866  -12.2836
            52  O1a O    21.8866  -13.9402
            53  O2a O    16.1376  -13.1025
            54  O1a O    12.6541  -13.5302
BOND        59
            1    10  13 1
            2     6   7 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     3   5 2
            7     4   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12   7 1
            14   30  35 1
            15   31  36 2
            16   32  37 1
            17   33  38 1
            18   33  39 1
            19   34  40 1
            20   35  41 2
            21   35  42 1
            22   37  43 2
            23   38  44 1
            24   39  45 1
            25   39  46 1 #Down
            26   40  47 2
            27   41  48 1
            28   43  49 1
            29   44  50 1
            30   44   1 1 #Up
            31   45  51 1 #Up
            32   50  52 1 #Down
            33   32  34 2
            34   36  41 1
            35   43  47 1
            36   45  50 1
            37   24  25 1
            38   24  26 1
            39   24  27 2
            40   25  28 1
            41   25  29 2
            42   26  30 2
            43   26  31 1
            44   27  32 1
            45   33  28 1 #Up
            46   29  34 1
            47   19  20 1 #Down
            48   40  53 1
            49   18  21 1 #Up
            50   17  22 1 #Down
            51   16  23 1 #Up
            52   14  15 1
            53   15  16 1
            54   16  17 1
            55   17  18 1
            56   18  19 1
            57   19  14 1
            58   14  53 1 #Up
            59   23  54 1


entry: C12098
name: --- - Ansatrienin A
formula: C36H48N2O8
kcf:
ATOM        46
            1   C2y C    16.2291  -13.0751
            2   C1y C    16.2291  -13.8959
            3   C1x C    17.6532  -13.0751
            4   C2x C    16.9453  -12.6668
            5   C1y C    16.9433  -14.3049
            6   C1y C    16.9405  -15.1237
            7   C1x C    17.6476  -15.5333
            8   C2x C    18.3539  -15.1248
            9   C2x C    19.0559  -15.5357
            10  C2x C    19.7624  -15.1332
            11  C2x C    20.4612  -15.5445
            12  C2x C    21.1665  -15.1458
            13  C2x C    21.8670  -15.5577
            14  C1y C    22.5735  -15.1633
            15  C1x C    22.5837  -14.3527
            16  C5x C    21.8863  -13.9420
            17  N1x N    21.9007  -13.1350
            18  C1x C    19.1106  -13.0797
            19  C2y C    19.8167  -12.6954
            20  C5x C    20.4985  -13.1138
            21  C2y C    21.2033  -12.7352
            22  C2x C    21.2263  -11.9339
            23  C5x C    20.5445  -11.5114
            24  C2x C    19.8397  -11.8941
            25  C1a C    17.6536  -13.8924
            26  C1a C    15.5190  -12.6664
            27  O1a O    15.5196  -14.3097
            28  O7a O    16.2246  -15.5295
            29  O2a O    23.2786  -15.5805
            30  C1a C    23.2684  -16.4012
            31  O5x O    21.1670  -14.3460
            32  O5x O    20.4750  -13.9342
            33  O5x O    20.5680  -10.6909
            34  C7a C    16.2166  -16.3501
            35  C1c C    15.5024  -16.7556
            36  O7a O    16.9270  -16.7695
            37  N1b N    14.7961  -16.3362
            38  C5a C    14.0818  -16.7418
            39  C1y C    13.3755  -16.3224
            40  O5a O    14.0738  -17.5627
            41  C1a C    15.4944  -17.5765
            42  C1x C    13.3842  -15.5033
            43  C1x C    12.6779  -15.0881
            44  C1x C    11.9636  -15.4895
            45  C1x C    11.9556  -16.3103
            46  C1x C    12.6619  -16.7297
BOND        48
            1    23  24 1
            2    24  19 2
            3     3  18 1
            4     5   6 1
            5     5  25 1 #Up
            6     6   7 1
            7     1  26 1
            8     7   8 1
            9     2  27 1 #Up
            10   12  13 2
            11    6  28 1 #Down
            12   13  14 1
            13   14  29 1 #Up
            14   14  15 1
            15   29  30 1
            16   15  16 1
            17   16  31 2
            18    3   4 1
            19   20  32 2
            20    4   1 2
            21   23  33 2
            22   16  17 1
            23   28  34 1
            24   17  21 1
            25   34  35 1
            26    8   9 2
            27   34  36 2
            28   19  18 1
            29   35  37 1
            30    9  10 1
            31   37  38 1
            32   39  38 1
            33    1   2 1
            34   38  40 2
            35   10  11 2
            36   35  41 1 #Up
            37   11  12 1
            38    2   5 1
            39   19  20 1
            40   20  21 1
            41   21  22 2
            42   39  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  39 1
            48   22  23 1


entry: C12099
name: --- - Asukamycin
formula: C31H34N2O7
kcf:
ATOM        40
            1   C2y C    -0.1145   -9.3708
            2   C2b C     2.7520   -4.4116
            3   C2b C     2.7520   -5.2408
            4   O1a O     4.1885   -4.4116
            5   C1z C     3.4724   -3.9991
            6   C1x C    10.6375   -1.4958
            7   C1y C    10.6375   -2.3250
            8   C1x C    11.3578   -2.7375
            9   C1x C    12.0698   -2.3250
            10  C1x C    12.0698   -1.4958
            11  C1x C    11.3578   -1.0792
            12  C2b C     9.9208   -2.7375
            13  C2b C     9.2041   -2.3292
            14  C2b C     8.4875   -2.7417
            15  C2b C     7.7708   -2.3333
            16  C2b C     7.0541   -2.7458
            17  C2b C     6.3375   -2.3375
            18  C5a C     5.6250   -2.7500
            19  N1b N     4.9059   -2.3384
            20  O5a O     5.6260   -3.5792
            21  C2y C     4.1877   -2.7517
            22  C5x C     3.4704   -2.3408
            23  C2x C     4.1904   -3.5816
            24  C1y C     2.7532   -3.5833
            25  C1y C     2.7477   -2.7566
            26  O2x O     2.0334   -3.1814
            27  C2b C     2.0333   -5.6542
            28  C2b C     2.0333   -6.4791
            29  C2b C     1.3167   -6.8916
            30  C2b C     1.3167   -7.7167
            31  C5a C     0.6000   -8.1334
            32  N1b N     0.6000   -8.9583
            33  O5a O    -0.1147   -7.7171
            34  O5x O     3.4696   -1.5116
            35  C2y C    -0.8766   -9.0327
            36  C1x C    -1.4329   -9.6458
            37  C1x C    -1.0161  -10.3643
            38  C5x C    -0.2050  -10.1929
            39  O1a O    -1.0520   -8.2215
            40  O5x O     0.4066  -10.7508
BOND        43
            1     5  23 1
            2    23  21 2
            3     5   2 1 #Up
            4    12  13 2
            5    24  25 1
            6    24  26 1 #Down
            7    25  26 1 #Down
            8    13  14 1
            9     3  27 1
            10    2   3 2
            11   27  28 2
            12   14  15 2
            13   28  29 1
            14    6   7 1
            15   29  30 2
            16   15  16 1
            17   30  31 1
            18    7   8 1
            19   31  32 1
            20   16  17 2
            21   31  33 2
            22    8   9 1
            23   17  18 1
            24    9  10 1
            25   18  19 1
            26   10  11 1
            27   18  20 2
            28   11   6 1
            29   19  21 1
            30   22  34 2
            31   32   1 1
            32    5   4 1 #Down
            33    7  12 1
            34   21  22 1
            35    1  35 2
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38   1 1
            40   22  25 1
            41   35  39 1
            42   24   5 1
            43   38  40 2


entry: C12100
name: --- - omega-Cyclohexylundecanoic acid - Cyclohexaneundecanoic acid
formula: C17H32O2
kcf:
ATOM        19
            1   C1x C    -2.9958  -10.3875
            2   C1x C    -2.9958  -11.2125
            3   C1x C    -2.2796  -11.6250
            4   C1x C    -1.5676  -11.2125
            5   C1y C    -1.5676  -10.3875
            6   C1x C    -2.2796   -9.9750
            7   C1b C    -0.8583   -9.9792
            8   C1b C    -0.1458  -10.3917
            9   C1b C     0.5667   -9.9833
            10  C1b C     1.2792  -10.3958
            11  C1b C     1.9917   -9.9875
            12  C1b C     2.7042  -10.4000
            13  C1b C     3.4167   -9.9917
            14  C1b C     4.1292  -10.4042
            15  C1b C     4.8417   -9.9958
            16  C1b C     5.5542  -10.4083
            17  C6a C     6.2667  -10.0000
            18  O6a O     6.9798  -10.4148
            19  O6a O     6.2693   -9.1750
BOND        19
            1     3   4 1
            2     9  10 1
            3     4   5 1
            4    10  11 1
            5     5   6 1
            6    11  12 1
            7     6   1 1
            8    12  13 1
            9    13  14 1
            10    5   7 1
            11   14  15 1
            12    1   2 1
            13   15  16 1
            14    7   8 1
            15   16  17 1
            16    2   3 1
            17   17  18 1
            18    8   9 1
            19   17  19 2


entry: C12101
formula: C7H10O2
name:
--- 
- Cyclohex-1-enecarboxylic acid
- 1-Cyclohexenecarboxylic acid
- 1-Cyclohexene-1-carboxylic acid

kcf:
ATOM        9
            1   C1x C    17.5417  -14.8125
            2   C1x C    17.5417  -15.6416
            3   C1x C    18.2620  -16.0583
            4   C1x C    18.9782  -15.6416
            5   C2x C    18.9782  -14.8125
            6   C2y C    18.2620  -14.4000
            7   C6a C    18.2630  -13.5708
            8   O6a O    18.9822  -13.1550
            9   O6a O    17.5450  -13.1532
BOND        9
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5     6   7 1
            6     1   2 1
            7     7   8 1
            8     2   3 1
            9     7   9 2


entry: C12102
name: --- - FK520 - Ascomycin
formula: C43H69NO12
kcf:
ATOM        56
            1   C1y C     1.9510  -14.7669
            2   C1y C     1.2798  -15.1580
            3   O2x O     1.9510  -13.9916
            4   C1y C     2.6117  -15.1476
            5   C1x C     0.6191  -14.7669
            6   O2a O     1.2764  -15.9222
            7   C1z C     1.2798  -13.6109
            8   C1y C     5.5915  -13.7910
            9   O2a O     2.5773  -15.9084
            10  C1y C     0.6191  -13.9916
            11  C1a C     0.6156  -16.3030
            12  C5x C     1.2798  -12.8459
            13  C1x C     5.5880  -13.0260
            14  C1a C     6.2523  -14.1751
            15  C1a C     3.2208  -16.3203
            16  C1a C    -0.0493  -13.6109
            17  C5x C     0.6191  -12.4625
            18  O5x O     1.9441  -12.4659
            19  C2y C     6.2488  -12.6418
            20  N1y N     0.6225  -11.6975
            21  O5x O    -0.0493  -12.8425
            22  C2x C     6.2488  -11.8776
            23  C1a C     6.9130  -13.0225
            24  C1y C     1.2902  -11.3065
            25  C1x C    -0.0459  -11.3065
            26  C1y C     6.9096  -11.4933
            27  C7x C     3.5981  -11.8845
            28  C1x C     1.2902  -10.5311
            29  C1x C    -0.0459  -10.5311
            30  C5x C     6.9096  -10.7284
            31  C1b C     7.5738  -11.8741
            32  O7x O     4.2588  -11.5002
            33  O7x O     3.5981  -12.6453
            34  C1x C     0.6225  -10.1470
            35  C1x C     6.2454  -10.3442
            36  O5x O     7.5704  -10.3407
            37  C1a C     8.2346  -11.4899
            38  C1y C     4.2554  -10.7319
            39  C1y C     5.5846  -10.7284
            40  C2c C     3.5946  -10.3511
            41  C1y C     4.9162  -10.3476
            42  O1a O     5.5846  -11.4968
            43  C2b C     3.5912   -9.5869
            44  C1a C     2.9338  -10.7353
            45  C1a C     4.9162   -9.5834
            46  C1y C     2.9304   -9.2061
            47  C1x C     2.2552   -9.5972
            48  C1x C     2.9304   -8.4308
            49  C1y C     1.5944   -9.2061
            50  C1x C     2.2552   -8.0467
            51  C1y C     1.5944   -8.4308
            52  O2a O     0.9302   -9.5869
            53  O1a O     0.9302   -8.0467
            54  C1a C     0.2694   -9.1992
            55  O1a O     1.2750  -14.3792
            56  C1x C     4.5250  -15.1416
BOND        59
            1     2   6 1 #Up
            2     3   7 1
            3     4   9 1 #Down
            4     5  10 1
            5     6  11 1
            6     7  12 1
            7     8  13 1
            8     8  14 1 #Down
            9     9  15 1
            10   10  16 1 #Up
            11   12  17 1
            12   12  18 2
            13   13  19 1
            14   17  20 1
            15   17  21 2
            16   19  22 2
            17   19  23 1
            18   20  24 1
            19   20  25 1
            20   22  26 1
            21   24  27 1
            22   24  28 1
            23   25  29 1
            24   26  30 1
            25   26  31 1 #Down
            26   27  32 1
            27   27  33 2
            28   28  34 1
            29   30  35 1
            30   30  36 2
            31   31  37 1
            32   38  32 1 #Down
            33   35  39 1
            34   38  40 1
            35   38  41 1
            36   39  42 1 #Down
            37   40  43 2
            38   40  44 1
            39   41  45 1 #Down
            40   46  43 1 #Up
            41   46  47 1
            42   46  48 1
            43   47  49 1
            44   48  50 1
            45   49  51 1
            46   49  52 1 #Up
            47   51  53 1 #Down
            48   52  54 1
            49    7  10 1
            50   29  34 1
            51   39  41 1
            52   50  51 1
            53    7  55 1 #Up
            54    1   2 1
            55    1   3 1
            56    1   4 1
            57    4  56 1
            58    8  56 1
            59    2   5 1


entry: C12103
name: --- - omega-Cycloheptylundecanoic acid
formula: C18H34O2
kcf:
ATOM        20
            1   C6a C     9.5083  -11.7209
            2   C1b C     8.7958  -12.1334
            3   C1b C     8.0833  -11.7209
            4   C1b C     7.3708  -12.1334
            5   C1b C     6.6583  -11.7209
            6   C1b C     5.9458  -12.1334
            7   C1b C     5.2333  -11.7209
            8   C1b C     4.5208  -12.1334
            9   C1b C     3.8083  -11.7209
            10  C1b C     3.0958  -12.1334
            11  C1b C     2.3833  -11.7209
            12  C1y C     1.6708  -12.1334
            13  O6a O    10.2233  -12.1325
            14  O6a O     9.5073  -10.8959
            15  C1x C     1.7340  -12.9496
            16  C1x C     1.1310  -13.5129
            17  C1x C     0.9899  -11.6691
            18  C1x C     0.3173  -13.3962
            19  C1x C     0.2027  -11.9150
            20  C1x C    -0.0937  -12.6842
BOND        20
            1    10  11 1
            2     5   6 1
            3    11  12 1
            4     1   2 1
            5     1  13 1
            6     6   7 1
            7     1  14 2
            8     3   4 1
            9    12  15 1
            10    7   8 1
            11   15  16 1
            12   12  17 1
            13    8   9 1
            14   16  18 1
            15    4   5 1
            16   17  19 1
            17    9  10 1
            18   18  20 1
            19   19  20 1
            20    2   3 1


entry: C12104
name: --- - Cycloheptanecarboxylic acid - Cycloheptanoic acid
formula: C8H14O2
kcf:
ATOM        10
            1   C1x C     9.1733  -18.7901
            2   C1y C     9.9179  -18.4437
            3   C1x C    10.6593  -18.8099
            4   C1x C     8.9805  -19.5942
            5   C1x C    10.8376  -19.6141
            6   C1x C     9.4894  -20.2454
            7   C1x C    10.3154  -20.2512
            8   C6a C     9.9275  -17.6188
            9   O6a O    10.6467  -17.2146
            10  O6a O     9.2178  -17.1980
BOND        10
            1     2   3 1
            2     4   6 1
            3     1   2 1
            4     5   7 1
            5     6   7 1
            6     1   4 1
            7     2   8 1
            8     8   9 1
            9     3   5 1
            10    8  10 2


entry: C12105
name: --- - Thiotropocin
formula: C8H4O3S2
kcf:
ATOM        13
            1   C8y C     6.4635  -13.7432
            2   C8y C     4.7847  -14.5276
            3   C8x C     6.6418  -14.5474
            4   C8x C     5.2936  -15.1787
            5   C8x C     6.1196  -15.1846
            6   C8y C     4.9777  -13.7195
            7   C8y C     5.7221  -13.3771
            8   C8y C     5.6264  -12.5633
            9   O7x O     4.8229  -12.4029
            10  S2x S     4.4220  -13.1175
            11  O7x O     6.2326  -12.0037
            12  S0  S     3.9786  -14.7032
            13  O1a O     7.1126  -13.2341
BOND        14
            1     1   3 2
            2     2   4 1
            3     6   2 1
            4     6   7 2
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10   6 1
            9     3   5 1
            10    8  11 2
            11    4   5 2
            12    2  12 2
            13    7   1 1
            14    1  13 1


entry: C12106
name: --- - AminoDAHP
formula: C7H14NO9P
kcf:
ATOM        18
            1   C6a C    36.5370  -19.6317
            2   O6a O    37.7499  -18.9315
            3   O6a O    35.3242  -18.9315
            4   C5a C    36.5299  -21.0321
            5   O5a O    37.7392  -21.7385
            6   C1b C    35.3136  -21.7262
            7   C1c C    35.3063  -23.1257
            8   C1c C    35.2992  -24.5261
            9   N1a N    33.9059  -23.1187
            10  O1a O    36.6996  -24.5261
            11  C1c C    35.2922  -25.9265
            12  O1a O    36.6927  -25.9265
            13  C1b C    35.2851  -27.3269
            14  O2b O    36.4944  -28.3133
            15  P1b P    37.8879  -28.3072
            16  O3b O    39.2883  -28.3072
            17  O1c O    37.8809  -29.7076
            18  O1c O    37.8809  -26.9067
BOND        17
            1     4   5 2
            2     8  10 1
            3     1   3 2
            4     8  11 1
            5     4   6 1
            6    11  12 1
            7     1   2 1
            8    11  13 1
            9     6   7 1
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    7   8 1
            14   15  16 2
            15   15  17 1
            16    7   9 1
            17   15  18 1


entry: C12107
name: --- - AHBA - 3-Amino-5-hydroxybenzoic acid - 3-Ahba
formula: C7H7NO3
kcf:
ATOM        11
            1   C8x C    17.5541  -13.8958
            2   C8y C    17.5541  -14.7250
            3   C8x C    18.2745  -15.1417
            4   C8y C    18.9907  -14.7250
            5   C8x C    18.9907  -13.8958
            6   C8y C    18.2745  -13.4833
            7   C6a C    18.2756  -12.6542
            8   O6a O    18.9948  -12.2384
            9   O6a O    17.5574  -12.2366
            10  O1a O    16.8358  -15.1421
            11  N1a N    19.7096  -15.1412
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     2  10 1
            10    4   5 1
            11    4  11 1


entry: C12108
name: --- - AminoDHS - 5-Deoxy-5-amino-3-dehydroshikimic acid
formula: C7H9NO4
kcf:
ATOM        12
            1   C2y C     4.2500  -11.5268
            2   C1x C     4.9052  -11.9027
            3   C2x C     3.5983  -11.9027
            4   C6a C     4.2466  -10.7786
            5   C1y C     4.9052  -12.6613
            6   C5x C     3.5983  -12.6613
            7   O6a O     4.8948  -10.4027
            8   O6a O     3.5948  -10.4061
            9   C1y C     4.2500  -13.0441
            10  N1a N     5.5569  -13.0337
            11  O5x O     2.9465  -13.0337
            12  O1a O     4.2466  -13.7958
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    9  12 1 #Down
            12    6   9 1


entry: C12109
name: --- - AminoDHQ - 5-Deoxy-5-amino-3-dehydroquinic acid
formula: C7H11NO5
kcf:
ATOM        13
            1   C1y C    10.5802   -9.2450
            2   C1y C    11.2933   -8.8312
            3   C5x C     9.8637   -8.8312
            4   O1a O    10.5802  -10.0684
            5   C1x C    11.2933   -8.0043
            6   N1a N    12.0064   -9.2416
            7   C1x C     9.8637   -8.0043
            8   O5x O     9.1464   -9.2450
            9   C1z C    10.5802   -7.5947
            10  C6a C    10.5802   -6.7679
            11  O1a O     9.8602   -7.1809
            12  O6a O    11.2968   -6.3575
            13  O6a O     9.8671   -6.3541
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     9  10 1 #Up
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2
            13    7   9 1


entry: C12110
name: --- - Gabaculine - 3-Amino-2,3-dihydrobenzoic acid
formula: C7H9NO2
kcf:
ATOM        10
            1   C2x C     4.3917  -14.2625
            2   C2x C     4.3917  -15.0875
            3   C2x C     5.1079  -15.5000
            4   C1y C     5.8199  -15.0875
            5   C1x C     5.8199  -14.2625
            6   C2y C     5.1079  -13.8500
            7   C6a C     5.1000  -13.0250
            8   O6a O     5.8105  -12.6057
            9   O6a O     4.3816  -12.6193
            10  N1a N     6.5346  -15.4995
BOND        10
            1     4   5 1
            2     5   6 1
            3     6   1 2
            4     6   7 1
            5     1   2 1
            6     7   8 1
            7     2   3 2
            8     7   9 2
            9     3   4 1
            10    4  10 1


entry: C12111
name: --- - Manumycin A - Manumycin
formula: C31H38N2O7
kcf:
ATOM        40
            1   C2y C     3.7397  -14.0333
            2   C2b C     6.6062   -9.0741
            3   C2b C     6.6062   -9.9033
            4   O1a O     8.0427   -9.0741
            5   C1z C     7.3265   -8.6575
            6   C1b C    14.4916   -6.9833
            7   C1b C    15.2078   -7.4000
            8   C1a C    15.9240   -6.9833
            9   C1b C    13.7750   -7.4000
            10  C1c C    13.0583   -6.9875
            11  C2b C    12.3416   -7.4042
            12  C2c C    11.6250   -6.9916
            13  C2b C    10.9083   -7.4083
            14  C2c C    10.1916   -6.9958
            15  C5a C     9.4791   -7.4125
            16  N1b N     8.7601   -6.9967
            17  O5a O     9.4801   -8.2417
            18  C2y C     8.0419   -7.4142
            19  C5x C     7.3245   -6.9991
            20  C2x C     8.0446   -8.2441
            21  C1y C     6.6074   -8.2458
            22  C1y C     6.6019   -7.4191
            23  O2x O     5.8876   -7.8397
            24  C2b C     5.8875  -10.3125
            25  C2b C     5.8875  -11.1375
            26  C2b C     5.1708  -11.5541
            27  C2b C     5.1708  -12.3792
            28  C5a C     4.4542  -12.7917
            29  N1b N     4.4542  -13.6167
            30  O5a O     3.7395  -12.3796
            31  O5x O     7.3237   -6.1700
            32  C2y C     2.9776  -13.6952
            33  C1x C     2.4213  -14.3083
            34  C1x C     2.8339  -15.0268
            35  C5x C     3.6450  -14.8554
            36  O1a O     2.8022  -12.8840
            37  O5x O     4.2607  -15.4133
            38  C1a C    10.1898   -6.1667
            39  C1a C    11.6232   -6.1625
            40  C1a C    13.0565   -6.1584
BOND        42
            1     9  10 1
            2    21  22 1
            3    21  23 1 #Down
            4    22  23 1 #Down
            5    10  11 1
            6     3  24 1
            7     2   3 2
            8    24  25 2
            9    11  12 2
            10   25  26 1
            11   26  27 2
            12   12  13 1
            13   27  28 1
            14    6   7 1
            15   28  29 1
            16   13  14 2
            17   28  30 2
            18    7   8 1
            19   14  15 1
            20   15  16 1
            21   15  17 2
            22   16  18 1
            23   19  31 2
            24   29   1 1
            25    5   4 1 #Down
            26    6   9 1
            27   18  19 1
            28    1  32 2
            29   32  33 1
            30   33  34 1
            31   34  35 1
            32   35   1 1
            33   19  22 1
            34   32  36 1
            35   21   5 1
            36   35  37 2
            37    5  20 1
            38   14  38 1
            39   20  18 2
            40   12  39 1
            41    5   2 1 #Up
            42   10  40 1 #Down


entry: C12112
name: --- - Validamycin A - Validacin - Validamycin - Valimon
formula: C20H35NO13
kcf:
ATOM        34
            1   C2y C    16.2000  -16.1876
            2   C1y C    16.2000  -17.0126
            3   C1y C    16.9162  -17.4251
            4   C1y C    17.6282  -17.0126
            5   C1y C    17.6282  -16.1876
            6   C2x C    16.9162  -15.7751
            7   N1b N    18.3430  -15.7756
            8   O1a O    18.3430  -17.4245
            9   O1a O    15.4858  -17.4254
            10  O1a O    16.9173  -18.2501
            11  C1b C    15.4858  -15.7747
            12  O1a O    15.4862  -14.9497
            13  C1y C    18.3436  -14.9506
            14  C1y C    19.0590  -14.5408
            15  C1y C    19.0596  -13.7158
            16  C1y C    18.3454  -13.3027
            17  C1y C    17.6306  -13.7147
            18  C1x C    17.6300  -14.5397
            19  O1a O    19.7726  -14.9547
            20  O2a O    18.3460  -12.4777
            21  O1a O    19.7744  -13.3038
            22  C1y C    18.3417  -11.6501
            23  C1y C    19.0563  -11.2325
            24  C1y C    19.0520  -10.4048
            25  C1y C    18.3330   -9.9947
            26  C1y C    17.6184  -10.4123
            27  O2x O    17.6228  -11.2400
            28  C1b C    16.9018  -10.0036
            29  O1a O    19.7643   -9.9886
            30  O1a O    19.7729  -11.6412
            31  O1a O    18.3287   -9.1697
            32  O1a O    16.8975   -9.1786
            33  C1b C    16.9164  -13.3016
            34  O1a O    16.9170  -12.4766
BOND        36
            1    17  18 1
            2    18  13 1
            3     2   9 1 #Down
            4    14  19 1 #Up
            5     3   4 1
            6    16  20 1 #Up
            7     3  10 1 #Up
            8    15  21 1 #Down
            9     4   5 1
            10   22  20 1 #Down
            11    1  11 1
            12    5   6 1
            13   11  12 1
            14    6   1 2
            15   13   7 1 #Up
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  27 1
            21   27  22 1
            22   26  28 1 #Down
            23    5   7 1 #Down
            24   24  29 1 #Down
            25    1   2 1
            26   23  30 1 #Up
            27    4   8 1 #Down
            28   25  31 1 #Up
            29    2   3 1
            30   28  32 1
            31   13  14 1
            32   14  15 1
            33   17  33 1 #Down
            34   15  16 1
            35   33  34 1
            36   16  17 1


entry: C12113
name: --- - Valiolone
formula: C7H12O6
kcf:
ATOM        13
            1   C1x C     9.5208   -8.5016
            2   C1z C     8.8039   -8.0933
            3   C1y C     8.0910   -8.5115
            4   C1y C     8.0970   -9.3343
            5   C1y C     8.8139   -9.7426
            6   C5x C     9.5247   -9.3281
            7   O5x O    10.2411   -9.7373
            8   O1a O     8.8180  -10.5676
            9   O1a O     7.3852   -9.7515
            10  O1a O     7.3736   -8.1040
            11  O1a O     8.0891   -7.6813
            12  C1b C     8.7958   -7.2667
            13  O1a O     9.5062   -6.8472
BOND        13
            1     1   2 1
            2     5   8 1 #Down
            3     2   3 1
            4     4   9 1 #Up
            5     3   4 1
            6     3  10 1 #Down
            7     4   5 1
            8     2  11 1 #Down
            9     5   6 1
            10    6   1 1
            11    2  12 1 #Up
            12    6   7 2
            13   12  13 1


entry: C12114
name: --- - 4-Hydroxy-3-nitrosobenzamide
formula: C7H6N2O3
kcf:
ATOM        12
            1   C8x C     4.1833   -5.8833
            2   C8x C     4.1833   -6.7083
            3   C8y C     4.8995   -7.1208
            4   C8x C     5.6115   -6.7083
            5   C8y C     5.6115   -5.8833
            6   C8y C     4.8995   -5.4708
            7   O1a O     4.9006   -4.6458
            8   N2b N     6.3263   -5.4714
            9   C5a C     4.9006   -7.9458
            10  O3a O     7.0405   -5.8844
            11  N1a N     5.6156   -8.3574
            12  O5a O     4.1866   -8.3592
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     5   8 1
            5     2   3 1
            6     3   9 1
            7     3   4 2
            8     8  10 2
            9     4   5 1
            10    9  11 1
            11    5   6 2
            12    9  12 2


entry: C12115
name: --- - 3-Amino-4-hydroxybenzoic acid - 3,4-AHBA
formula: C7H7NO3
kcf:
ATOM        11
            1   C8x C     4.1750   -5.8792
            2   C8x C     4.1750   -6.7083
            3   C8y C     4.8954   -7.1250
            4   C8x C     5.6115   -6.7083
            5   C8y C     5.6115   -5.8792
            6   C8y C     4.8954   -5.4667
            7   O1a O     4.8964   -4.6375
            8   N1a N     6.3305   -5.4672
            9   C6a C     4.8964   -7.9542
            10  O6a O     5.6156   -8.3658
            11  O6a O     4.1783   -8.3676
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     3   9 1
            8     3   4 2
            9     9  10 1
            10    4   5 1
            11    9  11 2


entry: C12116
name: --- - Esmeraldic acid
formula: C30H22N4O5
kcf:
ATOM        39
            1   C8x C     3.6417   -9.7958
            2   C8x C     5.0699   -9.7958
            3   C8x C     4.3579   -9.3833
            4   C8y C     3.6417  -10.6208
            5   N1x N     2.9263  -11.0348
            6   C8y C     3.6434  -12.2738
            7   C8y C     2.9312  -11.8609
            8   C8y C     2.2175  -12.2711
            9   C8x C     2.2160  -13.0943
            10  C8x C     2.9281  -13.5073
            11  C8x C     3.6418  -13.0970
            12  C8y C     5.0699  -10.6208
            13  C8y C     4.3558  -11.0298
            14  N1y N     4.3530  -11.8527
            15  C1y C     5.7811  -11.0347
            16  C8y C     5.7783  -11.8576
            17  C8y C     5.0671  -12.2627
            18  C8x C     5.0625  -13.0811
            19  C8y C     5.7689  -13.4944
            20  C8y C     6.4847  -12.2708
            21  C8y C     6.4791  -13.0873
            22  N5x N     7.1834  -13.5004
            23  N5x N     7.1946  -11.8674
            24  C8y C     7.8989  -12.2805
            25  C8y C     7.8915  -13.0957
            26  C8x C     8.5938  -13.5097
            27  C8x C     9.3035  -13.1085
            28  C8x C     9.3109  -12.2933
            29  C8y C     8.6086  -11.8793
            30  C1a C     6.4970  -10.6247
            31  C1c C     8.6161  -11.0544
            32  O1a O     9.3342  -10.6483
            33  C1a C     7.9054  -10.6354
            34  C6a C     5.7652  -14.3194
            35  O6a O     5.0489  -14.7287
            36  O6a O     6.4779  -14.7351
            37  C6a C     1.5038  -11.8573
            38  O6a O     1.5054  -11.0323
            39  O6a O     0.7886  -12.2684
BOND        45
            1    16  17 2
            2    17  18 1
            3    18  19 2
            4    19  21 1
            5    20  16 1
            6    13   4 2
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10   20  21 1
            11   21  22 2
            12   22  25 1
            13   24  23 1
            14   23  20 2
            15    9  10 1
            16   10  11 2
            17   11   6 1
            18    4   5 1
            19    5   7 1
            20    6  14 1
            21   24  25 2
            22   25  26 1
            23   26  27 2
            24   27  28 1
            25   28  29 2
            26   29  24 1
            27   12   2 2
            28   15  30 1
            29   12  13 1
            30   29  31 1
            31   13  14 1
            32   31  32 1
            33   17  14 1
            34   31  33 1
            35   16  15 1
            36   19  34 1
            37   15  12 1
            38   34  35 2
            39    2   3 1
            40   34  36 1
            41    3   1 2
            42    8  37 1
            43   37  38 1
            44    1   4 1
            45   37  39 2


entry: C12117
name: --- - Saphenic acid
formula: C15H12N2O3
kcf:
ATOM        20
            1   C8x C     5.6116  -11.8576
            2   C8x C     4.9004  -12.2627
            3   C8x C     4.8958  -13.0811
            4   C8y C     5.6022  -13.4944
            5   C8y C     6.3180  -12.2708
            6   C8y C     6.3124  -13.0873
            7   N5x N     7.0167  -13.5004
            8   N5x N     7.0279  -11.8674
            9   C8y C     7.7322  -12.2805
            10  C8y C     7.7248  -13.0957
            11  C8x C     8.4271  -13.5097
            12  C8x C     9.1368  -13.1085
            13  C8x C     9.1442  -12.2933
            14  C8y C     8.4419  -11.8793
            15  C1c C     8.4494  -11.0544
            16  O1a O     9.1675  -10.6483
            17  C1a C     7.7387  -10.6354
            18  C6a C     5.5985  -14.3194
            19  O6a O     4.8822  -14.7287
            20  O6a O     6.3112  -14.7351
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   6 1
            5     5   1 1
            6     5   6 1
            7     6   7 2
            8     7  10 1
            9     9   8 1
            10    8   5 2
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14   9 1
            17   14  15 1
            18   15  16 1
            19   15  17 1
            20    4  18 1
            21   18  19 2
            22   18  20 1


entry: C12118
name: --- - Saphenic acid methyl ester
formula: C16H14N2O3
kcf:
ATOM        21
            1   C8x C     3.4824  -11.2743
            2   C8x C     2.7712  -11.6794
            3   C8x C     2.7666  -12.4978
            4   C8y C     3.4730  -12.9111
            5   C8y C     4.1888  -11.6875
            6   C8y C     4.1832  -12.5040
            7   N5x N     4.8875  -12.9171
            8   N5x N     4.8987  -11.2841
            9   C8y C     5.6030  -11.6972
            10  C8y C     5.5956  -12.5124
            11  C8x C     6.2979  -12.9264
            12  C8x C     7.0076  -12.5252
            13  C8x C     7.0150  -11.7100
            14  C8y C     6.3127  -11.2960
            15  C1c C     6.3202  -10.4711
            16  O1a O     7.0383  -10.0650
            17  C1a C     5.6095  -10.0521
            18  C7a C     3.4693  -13.7361
            19  O7a O     2.7530  -14.1454
            20  O7a O     4.1820  -14.1518
            21  C1a C     4.1784  -14.9768
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   6 1
            5     5   1 1
            6     5   6 1
            7     6   7 2
            8     7  10 1
            9     9   8 1
            10    8   5 2
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14   9 1
            17   14  15 1
            18   15  16 1
            19   15  17 1
            20    4  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1


entry: C12119
name: --- - Phenazine-1,6-dicarboxylic acid - Phenazine-1,6-dicarboxylate
formula: C14H8N2O4
kcf:
ATOM        20
            1   C8x C    11.6657   -8.0201
            2   C8x C    10.9462   -8.4294
            3   C8x C    10.9416   -9.2561
            4   C8y C    11.6563   -9.6736
            5   C8y C    12.3763   -8.4375
            6   C8y C    12.3707   -9.2623
            7   N5x N    13.0833   -9.6796
            8   N5x N    13.0945   -8.0299
            9   C8y C    13.8072   -8.4472
            10  C8y C    13.7998   -9.2707
            11  C8x C    14.5062   -9.6889
            12  C8x C    15.2243   -9.2835
            13  C8x C    15.2317   -8.4600
            14  C8y C    14.5210   -8.0418
            15  C6a C    14.5285   -7.2086
            16  O6a O    15.2550   -6.7983
            17  O6a O    13.8137   -6.7854
            18  C6a C    11.6485  -10.5069
            19  O6a O    10.9280  -10.9204
            20  O6a O    12.3695  -10.9268
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   6 1
            5     5   1 1
            6     5   6 1
            7     6   7 2
            8     7  10 1
            9     9   8 1
            10    8   5 2
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14   9 1
            17   14  15 1
            18   15  16 2
            19   15  17 1
            20    4  18 1
            21   18  19 2
            22   18  20 1


entry: C12120
name: --- - 6-Acetophenazine-1-carboxylic acid - 6-Acetylphenazine-1-carboxylic acid
formula: C15H10N2O3
kcf:
ATOM        20
            1   C8x C     8.9241   -4.7576
            2   C8x C     8.2046   -5.1669
            3   C8x C     8.2000   -5.9936
            4   C8y C     8.9147   -6.4111
            5   C8y C     9.6347   -5.1750
            6   C8y C     9.6291   -5.9998
            7   N5x N    10.3417   -6.4171
            8   N5x N    10.3529   -4.7674
            9   C8y C    11.0655   -5.1847
            10  C8y C    11.0581   -6.0082
            11  C8x C    11.7646   -6.4264
            12  C8x C    12.4826   -6.0210
            13  C8x C    12.4900   -5.1975
            14  C8y C    11.7794   -4.7793
            15  C5a C    11.7869   -3.9461
            16  O5a O    12.5133   -3.5358
            17  C1a C    11.0720   -3.5229
            18  C6a C     8.9068   -7.2444
            19  O6a O     8.1864   -7.6579
            20  O6a O     9.6279   -7.6643
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   6 1
            5     5   1 1
            6     5   6 1
            7     6   7 2
            8     7  10 1
            9     9   8 1
            10    8   5 2
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14   9 1
            17   14  15 1
            18   15  16 2
            19   15  17 1
            20    4  18 1
            21   18  19 2
            22   18  20 1


entry: C12121
name: --- - 5-Deoxy-5-aminoshikimic acid
formula: C7H11NO4
kcf:
ATOM        12
            1   C2x C     2.6792   -7.3000
            2   C1y C     2.6792   -8.1250
            3   C1y C     3.3954   -8.5375
            4   C1y C     4.1074   -8.1250
            5   C1x C     4.1074   -7.3000
            6   C2y C     3.3954   -6.8875
            7   C6a C     3.3964   -6.0625
            8   O6a O     4.1114   -5.6509
            9   O6a O     2.6824   -5.6491
            10  O1a O     3.3964   -9.3625
            11  O1a O     1.9649   -8.5379
            12  N1a N     4.8221   -8.5370
BOND        12
            1     6   1 2
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     2   3 1
            6     7   9 2
            7     3   4 1
            8     3  10 1 #Down
            9     4   5 1
            10    2  11 1 #Down
            11    5   6 1
            12    4  12 1 #Up


entry: C12122
name: --- - Luteoliflavan
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C     1.6792   -9.0917
            2   C8x C     1.6792   -9.9167
            3   C8y C     2.3954  -10.3292
            4   C8x C     2.3954   -8.6792
            5   O1a O     0.9649   -8.6788
            6   O1a O     2.3964  -11.1542
            7   C8y C     3.1074   -9.0917
            8   C8y C     3.1038   -9.9167
            9   C1x C     3.8165  -10.3322
            10  C1x C     4.5328   -9.9228
            11  C1y C     4.5363   -9.0978
            12  O2x O     3.8236   -8.6822
            13  C8y C     5.2525   -8.6883
            14  C8x C     5.9630   -9.1058
            15  C8x C     6.6793   -8.6964
            16  C8y C     6.6828   -7.8714
            17  C8y C     5.9701   -7.4558
            18  C8x C     5.2539   -7.8653
            19  O1a O     5.9736   -6.6308
            20  O1a O     7.3990   -7.4619
BOND        22
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11  12 1
            6    12   7 1
            7     1   2 2
            8    11  13 1
            9     3   6 1
            10    2   3 1
            11    3   8 2
            12    7   4 2
            13    4   1 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  13 1
            20   17  19 1
            21    1   5 1
            22   16  20 1


entry: C12123
name: --- - 7,4'-Dihydroxyflavone
formula: C15H10O4
kcf:
ATOM        19
            1   C8y C     8.1248   -5.8254
            2   C8y C     8.1213   -6.6565
            3   O2x O     8.8455   -5.4116
            4   C8x C     7.4110   -5.4082
            5   C8y C     8.8386   -7.0703
            6   C8x C     7.4110   -7.0668
            7   C8y C     9.5593   -5.8323
            8   C8y C     6.6903   -5.8254
            9   C8x C     9.5558   -6.6599
            10  O5x O     8.8351   -7.8978
            11  C8x C     6.6903   -6.6565
            12  O1a O     5.9696   -5.4082
            13  C8y C    10.2800   -5.4185
            14  C8x C    10.9937   -5.8392
            15  C8x C    10.2800   -4.5909
            16  C8x C    11.7144   -5.4254
            17  C8x C    11.0006   -4.1806
            18  C8y C    11.7179   -4.5978
            19  O1a O    12.4386   -4.1875
BOND        21
            1     4   8 2
            2     5   9 1
            3     5  10 2
            4     6  11 2
            5     8  12 1
            6     7   9 2
            7     8  11 1
            8     7  13 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15   13  14 2
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   17  18 1


entry: C12124
name: --- - Apiforol
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C     3.3778   -4.9198
            2   C8y C     3.3744   -5.6681
            3   O2x O     4.0261   -4.5474
            4   C8x C     2.7261   -4.5440
            5   C1y C     4.0192   -6.0474
            6   C8y C     2.7261   -6.0440
            7   C1y C     4.6744   -4.9267
            8   C8y C     2.0778   -4.9198
            9   C1x C     4.6709   -5.6750
            10  O1a O     4.0157   -6.7957
            11  C8x C     2.0778   -5.6681
            12  O1a O     2.7192   -6.7957
            13  C8y C     5.3192   -4.5440
            14  O1a O     1.4261   -4.5440
            15  C8x C     5.9640   -4.9198
            16  C8x C     5.3192   -3.7991
            17  C8x C     6.6123   -4.5474
            18  C8x C     5.9675   -3.4267
            19  C8y C     6.6157   -3.8026
            20  O1a O     7.2571   -3.4198
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     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7   9 1
            21    8  11 1
            22   18  19 1


entry: C12125
name: --- - Isoformononetin
formula: C16H12O4
kcf:
ATOM        20
            1   C8y C    15.7500  -13.8500
            2   C8x C    15.7500  -14.6791
            3   C8x C    16.4703  -15.0916
            4   C8x C    16.4703  -13.4333
            5   C8y C    17.1865  -13.8500
            6   C8y C    17.1830  -14.6791
            7   C8y C    17.8999  -15.0947
            8   C8y C    18.6202  -14.6852
            9   C8x C    18.6238  -13.8561
            10  O2x O    17.9070  -13.4364
            11  C8y C    19.3371  -15.1008
            12  C8x C    19.3294  -15.9291
            13  C8x C    20.0463  -16.3488
            14  C8y C    20.7626  -15.9352
            15  C8x C    20.7661  -15.1060
            16  C8x C    20.0534  -14.6904
            17  O1a O    21.4794  -16.3549
            18  O5x O    17.8964  -15.9239
            19  O2a O    15.0358  -13.4330
            20  C1a C    14.3169  -13.8493
BOND        22
            1     9  10 1
            2    10   5 1
            3     8  11 1
            4     1   2 2
            5     2   3 1
            6     3   6 2
            7     5   4 2
            8     4   1 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  11 1
            15    5   6 1
            16   14  17 1
            17    6   7 1
            18    7  18 2
            19    7   8 1
            20    1  19 1
            21    8   9 2
            22   19  20 1


entry: C12126
name: --- - Dihydroceramide - N-Acylsphinganine
formula: C19H38NO3R
kcf:
ATOM        24
            1   C1c C    -0.0616  -11.4497
            2   C1c C     0.6280  -11.8324
            3   N1b N    -0.0685  -10.6635
            4   C1b C    -0.7375  -11.8497
            5   C1b C     1.3073  -11.4359
            6   O1a O     0.6349  -12.6221
            7   C5a C     0.6039  -10.2635
            8   O1a O    -1.4203  -11.4635
            9   C1b C     1.9901  -11.8186
            10  O5a O     0.5970   -9.4807
            11  R   R     1.2866  -10.6497
            12  C1b C     2.6694  -11.4221
            13  C1b C     3.3556  -11.8049
            14  C1b C     4.0349  -11.4083
            15  C1b C     4.7177  -11.7911
            16  C1b C     5.4004  -11.3945
            17  C1b C     6.0832  -11.7773
            18  C1b C     6.7625  -11.3773
            19  C1b C     7.4487  -11.7635
            20  C1b C     8.1280  -11.3635
            21  C1b C     8.8142  -11.7497
            22  C1b C     9.4901  -11.3497
            23  C1b C    10.1797  -11.7359
            24  C1a C    10.8556  -11.3359
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C12127
name: --- - (+)-Gallocatechin
formula: C15H14O7
kcf:
ATOM        22
            1   C1y C     5.4111  -12.6458
            2   C8y C     6.1318  -12.2320
            3   O2x O     4.6939  -12.2251
            4   C1y C     5.4076  -13.4734
            5   C8x C     6.1318  -11.4044
            6   C8x C     6.8490  -12.6527
            7   C8y C     3.9732  -12.6389
            8   C1x C     4.6870  -13.8837
            9   O1a O     6.1214  -13.8906
            10  C8y C     6.8525  -10.9906
            11  C8y C     7.5697  -12.2389
            12  C8y C     3.9697  -13.4699
            13  C8x C     3.2594  -12.2217
            14  C8y C     7.5697  -11.4079
            15  O1a O     6.8525  -10.1665
            16  C8y C     3.2594  -13.8803
            17  C8y C     2.5421  -12.6389
            18  O1a O     8.2870  -10.9975
            19  C8x C     2.5421  -13.4699
            20  O1a O     3.2594  -14.7079
            21  O1a O     1.8249  -12.2286
            22  O1a O     8.2836  -12.6523
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    8  12 1
            22   11  14 2
            23   17  19 2
            24   11  22 1


entry: C12128
name: --- - (-)-Epiafzelechin - epi-Afzelechin
formula: C15H14O5
kcf:
ATOM        20
            1   C1y C     5.4194  -12.3125
            2   C8y C     6.1401  -11.8987
            3   O2x O     4.7022  -11.8918
            4   C1y C     5.4159  -13.1401
            5   C8x C     6.1401  -11.0711
            6   C8x C     6.8573  -12.3194
            7   C8y C     3.9815  -12.3056
            8   C1x C     4.6953  -13.5504
            9   O1a O     6.1297  -13.5573
            10  C8x C     6.8608  -10.6573
            11  C8x C     7.5780  -11.9056
            12  C8y C     3.9780  -13.1366
            13  C8x C     3.2677  -11.8884
            14  C8y C     7.5780  -11.0746
            15  C8y C     3.2677  -13.5470
            16  C8y C     2.5504  -12.3056
            17  O1a O     8.2953  -10.6642
            18  C8x C     2.5504  -13.1366
            19  O1a O     3.2677  -14.3746
            20  O1a O     1.8332  -11.8953
BOND        22
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20    8  12 1
            21   11  14 2
            22   16  18 2


entry: C12129
name: --- - Anemone purple anthocyanin 1
formula: C64H67O41
kcf:
ATOM        105
            1   O7a O     5.0522  -12.9397
            2   C1b C     5.7667  -12.5272
            3   C7a C     4.3377  -12.5272
            4   C1y C     7.0042  -13.2417
            5   C1y C     7.8292  -13.2417
            6   C1y C     8.2417  -12.5272
            7   C1y C     7.8292  -11.8127
            8   O2x O     7.0042  -11.8127
            9   C1y C     6.5917  -12.5272
            10  C8y C     4.2708   -9.7417
            11  C8x C     4.2708  -10.5667
            12  C8y C     4.9870  -10.9792
            13  C8x C     4.9870   -9.3292
            14  C8y C     5.6990   -9.7417
            15  C8y C     5.6955  -10.5667
            16  C8x C     6.4082  -10.9822
            17  C8y C     7.1244  -10.5728
            18  C8y C     7.1280   -9.7478
            19  O2x O     6.4153   -9.3322 #+
            20  C8y C     7.8442   -9.3383
            21  C8x C     8.5547   -9.7558
            22  C8y C     9.2709   -9.3464
            23  C8y C     9.2745   -8.5214
            24  C8x C     8.5618   -8.1058
            25  C8x C     7.8455   -8.5153
            26  O1a O     9.9907   -8.1119
            27  O2a O     9.9836   -9.7619
            28  C1y C    10.8083   -9.7583
            29  O2x O    11.2238  -10.4708
            30  C1y C    12.0485  -10.4672
            31  C1y C    12.4577   -9.7512
            32  C1y C    12.0423   -9.0388
            33  C1y C    11.2176   -9.0423
            34  O2a O     7.8371  -10.9883
            35  O7a O     4.3377  -11.7022
            36  C1b C     3.6233  -12.9397
            37  C7a C     2.9088  -12.5272
            38  O7a O     2.1943  -12.9397
            39  O7a O     2.9088  -11.7022
            40  C1c C     2.1875  -13.7625
            41  C1c C     1.4696  -14.1691
            42  C6a C     2.8985  -14.1809
            43  O6a O     2.8917  -15.0059
            44  O6a O     3.6164  -13.7743
            45  C6a C     0.7586  -13.7507
            46  O1a O     1.4628  -14.9940
            47  O6a O     0.7654  -12.9257
            48  O6a O     0.0407  -14.1572
            49  O2a O     3.5566   -9.3288
            50  C1y C     2.8419   -9.7409
            51  O2x O     2.1310   -9.3297
            52  C1y C     1.4163   -9.7419
            53  C1y C     1.4159  -10.5669
            54  C1y C     2.1302  -10.9797
            55  C1y C     2.8448  -10.5676
            56  O1a O     3.5600  -10.9790
            57  O1a O     2.1297  -11.8047
            58  O1a O     0.7012  -10.9790
            59  C1b C     0.7021   -9.3290
            60  O7a O    -0.0126   -9.7411
            61  C7a C    -0.7269   -9.3282
            62  O7a O    -0.7264   -8.5032
            63  C2b C    -1.4415   -9.7404
            64  C2b C    -1.4420  -10.5654
            65  C8y C    -2.1567  -10.9775
            66  C8x C    -2.8676  -10.5644
            67  C8y C    -3.5823  -10.9765
            68  C8y C    -3.5827  -11.8015
            69  C8x C    -2.8685  -12.2144
            70  C8x C    -2.1538  -11.8023
            71  O1a O    -4.2974  -12.2137
            72  O1a O    -4.2966  -10.5637
            73  O2a O     9.0667  -12.5272
            74  C1y C     9.4792  -13.2417
            75  O2x O     9.0667  -13.9561
            76  C1y C     9.4792  -14.6706
            77  C1y C    10.3042  -14.6706
            78  C1y C    10.7167  -13.9561
            79  C1y C    10.3042  -13.2417
            80  C1b C     9.0667  -15.3851
            81  O1a O     8.2417  -15.3851
            82  O1a O    10.7167  -15.3851
            83  O1a O    11.5417  -13.9561
            84  O7a O    10.7167  -12.5272
            85  C7a C    11.5417  -12.5272
            86  C2b C    11.9542  -13.2417
            87  O7a O    11.5333  -11.7000
            88  C2b C    12.7792  -13.2417
            89  C8y C    13.1917  -13.9561
            90  C8x C    12.7763  -14.6664
            91  C8y C    13.1888  -15.3809
            92  C8y C    14.0138  -15.3809
            93  C8x C    14.4263  -14.6664
            94  C8x C    14.0138  -13.9520
            95  O1a O    14.4263  -16.0954
            96  O1a O    12.7763  -16.0954
            97  O1a O     6.5917  -13.9561
            98  C6a C    12.4641  -11.1799
            99  O6a O    12.0547  -11.8961
            100 O6a O    13.2891  -11.1763
            101 O1a O    13.2827   -9.7476
            102 O1a O    12.4517   -8.3225
            103 O1a O    10.8020   -8.3297
            104 O1a O     4.9890  -11.8042
            105 O1a O     8.2417  -13.9561
BOND        113
            1    24  25 2
            2    25  20 1
            3    14  13 2
            4    23  26 1
            5    13  10 1
            6    50  51 1
            7    51  52 1
            8    52  53 1
            9    53  54 1
            10   54  55 1
            11   55  50 1
            12   22  27 1
            13   55  56 1 #Down
            14    5   6 1
            15   54  57 1 #Up
            16   28  27 1 #Up
            17   53  58 1 #Down
            18    6   7 1
            19   52  59 1 #Up
            20    7   8 1
            21   59  60 1
            22    8   9 1
            23   60  61 1
            24    9   4 1
            25   61  62 2
            26    1   2 1
            27   61  63 1
            28   28  29 1
            29   63  64 2
            30   29  30 1
            31   64  65 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  28 1
            36   14  15 1
            37   65  66 2
            38   66  67 1
            39   67  68 2
            40   68  69 1
            41   69  70 2
            42   70  65 1
            43   17  34 1
            44   68  71 1
            45    7  34 1 #Up
            46   67  72 1
            47    9   2 1 #Up
            48    6  73 1 #Down
            49   15  16 1
            50   74  73 1 #Up
            51    3  35 2
            52   16  17 2
            53    3  36 1
            54   17  18 1
            55   36  37 1
            56   74  75 1
            57   75  76 1
            58   76  77 1
            59   77  78 1
            60   78  79 1
            61   79  74 1
            62   18  19 2
            63   76  80 1 #Up
            64   37  38 1
            65   80  81 1
            66   19  14 1
            67   77  82 1 #Down
            68   37  39 2
            69   78  83 1 #Up
            70   79  84 1 #Down
            71   38  40 1
            72   84  85 1
            73   18  20 1
            74   85  86 1
            75   40  41 1
            76   85  87 2
            77    1   3 1
            78   86  88 2
            79   40  42 1
            80   88  89 1
            81    4   5 1
            82   42  43 1
            83   10  11 2
            84   42  44 2
            85   11  12 1
            86   89  90 2
            87   90  91 1
            88   91  92 2
            89   92  93 1
            90   93  94 2
            91   94  89 1
            92   41  45 1
            93   92  95 1
            94   12  15 2
            95   91  96 1
            96    5 105 1 #Up
            97   41  46 1
            98    4  97 1 #Up
            99   20  21 2
            100  30  98 1 #Up
            101  45  47 2
            102  98  99 1
            103  21  22 1
            104  98 100 2
            105  45  48 1
            106  31 101 1 #Down
            107  22  23 2
            108  32 102 1 #Up
            109  10  49 1
            110  33 103 1 #Down
            111  23  24 1
            112  12 104 1
            113  50  49 1 #Up


entry: C12130
name: --- - Anemone blue anthocyanin 1
formula: C57H61O34
kcf:
ATOM        91
            1   O1a O     4.4064  -13.3522
            2   C1b C     5.1209  -12.9397
            3   C1y C     6.3584  -13.6542
            4   C1y C     7.1834  -13.6542
            5   C1y C     7.5959  -12.9397
            6   C1y C     7.1834  -12.2252
            7   O2x O     6.3584  -12.2252
            8   C1y C     5.9459  -12.9397
            9   C8y C     3.6250  -10.1542
            10  C8x C     3.6250  -10.9792
            11  C8y C     4.3412  -11.3917
            12  C8x C     4.3412   -9.7417
            13  C8y C     5.0532  -10.1542
            14  C8y C     5.0497  -10.9792
            15  C8x C     5.7624  -11.3947
            16  C8y C     6.4786  -10.9853
            17  C8y C     6.4822  -10.1603
            18  O2x O     5.7695   -9.7447 #+
            19  C8y C     7.1984   -9.7508
            20  C8x C     7.9089  -10.1683
            21  C8y C     8.6251   -9.7589
            22  C8y C     8.6287   -8.9339
            23  C8y C     7.9160   -8.5183
            24  C8x C     7.1997   -8.9278
            25  O1a O     9.3449   -8.5244
            26  O2a O     9.3378  -10.1744
            27  C1y C    10.1625  -10.1708
            28  O2x O    10.5780  -10.8833
            29  C1y C    11.4027  -10.8797
            30  C1y C    11.8119  -10.1637
            31  C1y C    11.3965   -9.4513
            32  C1y C    10.5718   -9.4548
            33  O2a O     7.1913  -11.4008
            34  O2a O     2.9108   -9.7413
            35  C1y C     2.1961  -10.1534
            36  O2x O     1.4852   -9.7422
            37  C1y C     0.7705  -10.1544
            38  C1y C     0.7701  -10.9794
            39  C1y C     1.4844  -11.3922
            40  C1y C     2.1990  -10.9801
            41  O1a O     2.9142  -11.3915
            42  O1a O     1.4839  -12.2172
            43  O1a O     0.0554  -11.3915
            44  C1b C     0.0563   -9.7415
            45  O7a O    -0.6584  -10.1536
            46  C7a C    -1.3727   -9.7407
            47  O7a O    -1.3722   -8.9157
            48  C2b C    -2.0873  -10.1529
            49  C2b C    -2.0878  -10.9779
            50  C8y C    -2.8025  -11.3900
            51  C8x C    -3.5134  -10.9769
            52  C8y C    -4.2281  -11.3890
            53  C8y C    -4.2285  -12.2140
            54  C8x C    -3.5143  -12.6269
            55  C8x C    -2.7996  -12.2148
            56  O1a O    -4.9432  -12.6262
            57  O1a O    -4.9424  -10.9762
            58  O2a O     8.4209  -12.9397
            59  C1y C     8.8334  -13.6542
            60  O2x O     8.4209  -14.3686
            61  C1y C     8.8334  -15.0831
            62  C1y C     9.6584  -15.0831
            63  C1y C    10.0709  -14.3686
            64  C1y C     9.6584  -13.6542
            65  C1b C     8.4209  -15.7976
            66  O1a O     7.5959  -15.7976
            67  O1a O    10.0709  -15.7976
            68  O1a O    10.8959  -14.3686
            69  O7a O    10.0709  -12.9397
            70  C7a C    10.8959  -12.9397
            71  C2b C    11.3084  -13.6542
            72  O7a O    10.8875  -12.1125
            73  C2b C    12.1334  -13.6542
            74  C8y C    12.5459  -14.3686
            75  C8x C    12.1305  -15.0789
            76  C8y C    12.5430  -15.7934
            77  C8y C    13.3680  -15.7934
            78  C8x C    13.7805  -15.0789
            79  C8x C    13.3680  -14.3645
            80  O1a O    13.7805  -16.5079
            81  O1a O    12.1305  -16.5079
            82  O1a O     5.9459  -14.3686
            83  C6a C    11.8183  -11.5924
            84  O6a O    11.4089  -12.3086
            85  O6a O    12.6433  -11.5888
            86  O1a O    12.6369  -10.1601
            87  O1a O    11.8059   -8.7350
            88  O1a O    10.1562   -8.7422
            89  O1a O     4.3432  -12.2167
            90  O1a O     7.5959  -14.3686
            91  O1a O     7.9195   -7.6933
BOND        99
            1    24  19 1
            2    13  12 2
            3    22  25 1
            4    12   9 1
            5    35  36 1
            6    36  37 1
            7    37  38 1
            8    38  39 1
            9    39  40 1
            10   40  35 1
            11   21  26 1
            12   40  41 1 #Down
            13    4   5 1
            14   39  42 1 #Up
            15   27  26 1 #Up
            16   38  43 1 #Down
            17    5   6 1
            18   37  44 1 #Up
            19    6   7 1
            20   44  45 1
            21    7   8 1
            22   45  46 1
            23    8   3 1
            24   46  47 2
            25    1   2 1
            26   46  48 1
            27   27  28 1
            28   48  49 2
            29   28  29 1
            30   49  50 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  27 1
            35   13  14 1
            36   50  51 2
            37   51  52 1
            38   52  53 2
            39   53  54 1
            40   54  55 2
            41   55  50 1
            42   16  33 1
            43   53  56 1
            44    6  33 1 #Up
            45   52  57 1
            46    8   2 1 #Up
            47    5  58 1 #Down
            48   14  15 1
            49   59  58 1 #Up
            50   15  16 2
            51   16  17 1
            52   59  60 1
            53   60  61 1
            54   61  62 1
            55   62  63 1
            56   63  64 1
            57   64  59 1
            58   17  18 2
            59   61  65 1 #Up
            60   65  66 1
            61   18  13 1
            62   62  67 1 #Down
            63   63  68 1 #Up
            64   64  69 1 #Down
            65   69  70 1
            66   17  19 1
            67   70  71 1
            68   70  72 2
            69   71  73 2
            70   73  74 1
            71    3   4 1
            72    9  10 2
            73   10  11 1
            74   74  75 2
            75   75  76 1
            76   76  77 2
            77   77  78 1
            78   78  79 2
            79   79  74 1
            80   77  80 1
            81   11  14 2
            82   76  81 1
            83    4  90 1 #Up
            84    3  82 1 #Up
            85   19  20 2
            86   29  83 1 #Up
            87   83  84 1
            88   20  21 1
            89   83  85 2
            90   30  86 1 #Down
            91   21  22 2
            92   31  87 1 #Up
            93    9  34 1
            94   32  88 1 #Down
            95   22  23 1
            96   11  89 1
            97   35  34 1 #Up
            98   23  24 2
            99   23  91 1


entry: C12131
name: --- - Anemone blue anthocyanin 2
formula: C60H63O37
kcf:
ATOM        97
            1   O7a O     5.0522  -12.9397
            2   C1b C     5.7667  -12.5272
            3   C7a C     4.3377  -12.5272
            4   C1y C     7.0042  -13.2417
            5   C1y C     7.8292  -13.2417
            6   C1y C     8.2417  -12.5272
            7   C1y C     7.8292  -11.8127
            8   O2x O     7.0042  -11.8127
            9   C1y C     6.5917  -12.5272
            10  C8y C     4.2708   -9.7417
            11  C8x C     4.2708  -10.5667
            12  C8y C     4.9870  -10.9792
            13  C8x C     4.9870   -9.3292
            14  C8y C     5.6990   -9.7417
            15  C8y C     5.6955  -10.5667
            16  C8x C     6.4082  -10.9822
            17  C8y C     7.1244  -10.5728
            18  C8y C     7.1280   -9.7478
            19  O2x O     6.4153   -9.3322 #+
            20  C8y C     7.8442   -9.3383
            21  C8x C     8.5547   -9.7558
            22  C8y C     9.2709   -9.3464
            23  C8y C     9.2745   -8.5214
            24  C8y C     8.5618   -8.1058
            25  C8x C     7.8455   -8.5153
            26  O1a O     9.9907   -8.1119
            27  O2a O     9.9836   -9.7619
            28  C1y C    10.8083   -9.7583
            29  O2x O    11.2238  -10.4708
            30  C1y C    12.0485  -10.4672
            31  C1y C    12.4577   -9.7512
            32  C1y C    12.0423   -9.0388
            33  C1y C    11.2176   -9.0423
            34  O2a O     7.8371  -10.9883
            35  O7a O     4.3377  -11.7022
            36  C1b C     3.6233  -12.9397
            37  O2a O     3.5566   -9.3288
            38  C1y C     2.8419   -9.7409
            39  O2x O     2.1310   -9.3297
            40  C1y C     1.4163   -9.7419
            41  C1y C     1.4159  -10.5669
            42  C1y C     2.1302  -10.9797
            43  C1y C     2.8448  -10.5676
            44  O1a O     3.5600  -10.9790
            45  O1a O     2.1297  -11.8047
            46  O1a O     0.7012  -10.9790
            47  C1b C     0.7021   -9.3290
            48  O7a O    -0.0126   -9.7411
            49  C7a C    -0.7269   -9.3282
            50  O7a O    -0.7264   -8.5032
            51  C2b C    -1.4415   -9.7404
            52  C2b C    -1.4420  -10.5654
            53  C8y C    -2.1567  -10.9775
            54  C8x C    -2.8676  -10.5644
            55  C8y C    -3.5823  -10.9765
            56  C8y C    -3.5827  -11.8015
            57  C8x C    -2.8685  -12.2144
            58  C8x C    -2.1538  -11.8023
            59  O1a O    -4.2974  -12.2137
            60  O1a O    -4.2966  -10.5637
            61  O2a O     9.0667  -12.5272
            62  C1y C     9.4792  -13.2417
            63  O2x O     9.0667  -13.9561
            64  C1y C     9.4792  -14.6706
            65  C1y C    10.3042  -14.6706
            66  C1y C    10.7167  -13.9561
            67  C1y C    10.3042  -13.2417
            68  C1b C     9.0667  -15.3851
            69  O1a O     8.2417  -15.3851
            70  O1a O    10.7167  -15.3851
            71  O1a O    11.5417  -13.9561
            72  O7a O    10.7167  -12.5272
            73  C7a C    11.5417  -12.5272
            74  C2b C    11.9542  -13.2417
            75  O7a O    11.5333  -11.7000
            76  C2b C    12.7792  -13.2417
            77  C8y C    13.1917  -13.9561
            78  C8x C    12.7763  -14.6664
            79  C8y C    13.1888  -15.3809
            80  C8y C    14.0138  -15.3809
            81  C8x C    14.4263  -14.6664
            82  C8x C    14.0138  -13.9520
            83  O1a O    14.4263  -16.0954
            84  O1a O    12.7763  -16.0954
            85  O1a O     6.5917  -13.9561
            86  C6a C    12.4641  -11.1799
            87  O6a O    12.0547  -11.8961
            88  O6a O    13.2891  -11.1763
            89  O1a O    13.2827   -9.7476
            90  O1a O    12.4517   -8.3225
            91  O1a O    10.8020   -8.3297
            92  O1a O     4.9890  -11.8042
            93  O1a O     8.2417  -13.9561
            94  O1a O     8.5653   -7.2808
            95  C6a C     2.9088  -12.5272
            96  O6a O     2.1943  -12.9397
            97  O6a O     2.9088  -11.7022
BOND        105
            1    41  46 1 #Down
            2    20  21 2
            3    40  47 1 #Up
            4    21  22 1
            5    47  48 1
            6    22  23 2
            7    48  49 1
            8    23  24 1
            9    49  50 2
            10   24  25 2
            11   49  51 1
            12   25  20 1
            13   51  52 2
            14   14  13 2
            15   52  53 1
            16   23  26 1
            17   13  10 1
            18   22  27 1
            19    5   6 1
            20   28  27 1 #Up
            21   53  54 2
            22   54  55 1
            23   55  56 2
            24   56  57 1
            25   57  58 2
            26   58  53 1
            27    6   7 1
            28   56  59 1
            29    7   8 1
            30   55  60 1
            31    8   9 1
            32    6  61 1 #Down
            33    9   4 1
            34   62  61 1 #Up
            35    1   2 1
            36   28  29 1
            37   29  30 1
            38   30  31 1
            39   31  32 1
            40   62  63 1
            41   63  64 1
            42   64  65 1
            43   65  66 1
            44   66  67 1
            45   67  62 1
            46   32  33 1
            47   64  68 1 #Up
            48   33  28 1
            49   68  69 1
            50   14  15 1
            51   65  70 1 #Down
            52   17  34 1
            53   66  71 1 #Up
            54    7  34 1 #Up
            55   67  72 1 #Down
            56    9   2 1 #Up
            57   72  73 1
            58   15  16 1
            59   73  74 1
            60    3  35 2
            61   73  75 2
            62   16  17 2
            63   74  76 2
            64    3  36 1
            65   76  77 1
            66   17  18 1
            67   10  37 1
            68   18  19 2
            69   38  37 1 #Up
            70   19  14 1
            71   77  78 2
            72   78  79 1
            73   79  80 2
            74   80  81 1
            75   81  82 2
            76   82  77 1
            77   80  83 1
            78   18  20 1
            79   79  84 1
            80    5  93 1 #Up
            81    1   3 1
            82    4  85 1 #Up
            83    4   5 1
            84   30  86 1 #Up
            85   38  39 1
            86   86  87 1
            87   39  40 1
            88   86  88 2
            89   40  41 1
            90   31  89 1 #Down
            91   41  42 1
            92   32  90 1 #Up
            93   42  43 1
            94   33  91 1 #Down
            95   43  38 1
            96   12  92 1
            97   10  11 2
            98   43  44 1 #Down
            99   24  94 1
            100  11  12 1
            101  36  95 1
            102  42  45 1 #Up
            103  95  96 1
            104  12  15 2
            105  95  97 2


entry: C12132
name: --- - Anemone blue anthocyanin 3
formula: C64H67O42
kcf:
ATOM        106
            1   O7a O     4.5272  -13.5397
            2   C1b C     5.2417  -13.1272
            3   C7a C     3.8127  -13.1272
            4   C1y C     6.4792  -13.8417
            5   C1y C     7.3042  -13.8417
            6   C1y C     7.7167  -13.1272
            7   C1y C     7.3042  -12.4127
            8   O2x O     6.4792  -12.4127
            9   C1y C     6.0667  -13.1272
            10  C8y C     3.7458  -10.3417
            11  C8x C     3.7458  -11.1667
            12  C8y C     4.4620  -11.5792
            13  C8x C     4.4620   -9.9292
            14  C8y C     5.1740  -10.3417
            15  C8y C     5.1705  -11.1667
            16  C8x C     5.8832  -11.5822
            17  C8y C     6.5994  -11.1728
            18  C8y C     6.6030  -10.3478
            19  O2x O     5.8903   -9.9322 #+
            20  C8y C     7.3192   -9.9383
            21  C8x C     8.0297  -10.3558
            22  C8y C     8.7459   -9.9464
            23  C8y C     8.7495   -9.1214
            24  C8y C     8.0368   -8.7058
            25  C8x C     7.3205   -9.1153
            26  O1a O     9.4657   -8.7119
            27  O2a O     9.4586  -10.3619
            28  C1y C    10.2833  -10.3583
            29  O2x O    10.6988  -11.0708
            30  C1y C    11.5235  -11.0672
            31  C1y C    11.9327  -10.3512
            32  C1y C    11.5173   -9.6388
            33  C1y C    10.6926   -9.6423
            34  O2a O     7.3121  -11.5883
            35  O7a O     3.8127  -12.3022
            36  C1b C     3.0983  -13.5397
            37  C7a C     2.3838  -13.1272
            38  O7a O     1.6693  -13.5397
            39  O7a O     2.3838  -12.3022
            40  C1c C     1.6625  -14.3625
            41  C1c C     0.9446  -14.7691
            42  C6a C     2.3735  -14.7809
            43  O6a O     2.3667  -15.6059
            44  O6a O     3.0914  -14.3743
            45  C6a C     0.2336  -14.3507
            46  O1a O     0.9378  -15.5940
            47  O6a O     0.2404  -13.5257
            48  O6a O    -0.4843  -14.7572
            49  O2a O     3.0316   -9.9288
            50  C1y C     2.3169  -10.3409
            51  O2x O     1.6060   -9.9297
            52  C1y C     0.8913  -10.3419
            53  C1y C     0.8909  -11.1669
            54  C1y C     1.6052  -11.5797
            55  C1y C     2.3198  -11.1676
            56  O1a O     3.0350  -11.5790
            57  O1a O     1.6047  -12.4047
            58  O1a O     0.1762  -11.5790
            59  C1b C     0.1771   -9.9290
            60  O7a O    -0.5376  -10.3411
            61  C7a C    -1.2519   -9.9282
            62  O7a O    -1.2514   -9.1032
            63  C2b C    -1.9665  -10.3404
            64  C2b C    -1.9670  -11.1654
            65  C8y C    -2.6817  -11.5775
            66  C8x C    -3.3926  -11.1644
            67  C8y C    -4.1073  -11.5765
            68  C8y C    -4.1077  -12.4015
            69  C8x C    -3.3935  -12.8144
            70  C8x C    -2.6788  -12.4023
            71  O1a O    -4.8224  -12.8137
            72  O1a O    -4.8216  -11.1637
            73  O2a O     8.5417  -13.1272
            74  C1y C     8.9542  -13.8417
            75  O2x O     8.5417  -14.5561
            76  C1y C     8.9542  -15.2706
            77  C1y C     9.7792  -15.2706
            78  C1y C    10.1917  -14.5561
            79  C1y C     9.7792  -13.8417
            80  C1b C     8.5417  -15.9851
            81  O1a O     7.7167  -15.9851
            82  O1a O    10.1917  -15.9851
            83  O1a O    11.0167  -14.5561
            84  O7a O    10.1917  -13.1272
            85  C7a C    11.0167  -13.1272
            86  C2b C    11.4292  -13.8417
            87  O7a O    11.0083  -12.3000
            88  C2b C    12.2542  -13.8417
            89  C8y C    12.6667  -14.5561
            90  C8x C    12.2513  -15.2664
            91  C8y C    12.6638  -15.9809
            92  C8y C    13.4888  -15.9809
            93  C8x C    13.9013  -15.2664
            94  C8x C    13.4888  -14.5520
            95  O1a O    13.9013  -16.6954
            96  O1a O    12.2513  -16.6954
            97  O1a O     6.0667  -14.5561
            98  C6a C    11.9391  -11.7799
            99  O6a O    11.5297  -12.4961
            100 O6a O    12.7641  -11.7763
            101 O1a O    12.7577  -10.3476
            102 O1a O    11.9267   -8.9225
            103 O1a O    10.2770   -8.9297
            104 O1a O     4.4640  -12.4042
            105 O1a O     7.7167  -14.5561
            106 O1a O     8.0403   -7.8808
BOND        114
            1    24  25 2
            2    25  20 1
            3    14  13 2
            4    23  26 1
            5    13  10 1
            6    50  51 1
            7    51  52 1
            8    52  53 1
            9    53  54 1
            10   54  55 1
            11   55  50 1
            12   22  27 1
            13   55  56 1 #Down
            14    5   6 1
            15   54  57 1 #Up
            16   28  27 1 #Up
            17   53  58 1 #Down
            18    6   7 1
            19   52  59 1 #Up
            20    7   8 1
            21   59  60 1
            22    8   9 1
            23   60  61 1
            24    9   4 1
            25   61  62 2
            26    1   2 1
            27   61  63 1
            28   28  29 1
            29   63  64 2
            30   29  30 1
            31   64  65 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  28 1
            36   14  15 1
            37   65  66 2
            38   66  67 1
            39   67  68 2
            40   68  69 1
            41   69  70 2
            42   70  65 1
            43   17  34 1
            44   68  71 1
            45    7  34 1 #Up
            46   67  72 1
            47    9   2 1 #Up
            48    6  73 1 #Down
            49   15  16 1
            50   74  73 1 #Up
            51    3  35 2
            52   16  17 2
            53    3  36 1
            54   17  18 1
            55   36  37 1
            56   74  75 1
            57   75  76 1
            58   76  77 1
            59   77  78 1
            60   78  79 1
            61   79  74 1
            62   18  19 2
            63   76  80 1 #Up
            64   37  38 1
            65   80  81 1
            66   19  14 1
            67   77  82 1 #Down
            68   37  39 2
            69   78  83 1 #Up
            70   79  84 1 #Down
            71   38  40 1
            72   84  85 1
            73   18  20 1
            74   85  86 1
            75   40  41 1
            76   85  87 2
            77    1   3 1
            78   86  88 2
            79   40  42 1
            80   88  89 1
            81    4   5 1
            82   42  43 1
            83   10  11 2
            84   42  44 2
            85   11  12 1
            86   89  90 2
            87   90  91 1
            88   91  92 2
            89   92  93 1
            90   93  94 2
            91   94  89 1
            92   41  45 1
            93   92  95 1
            94   12  15 2
            95   91  96 1
            96    5 105 1 #Up
            97   41  46 1
            98    4  97 1 #Up
            99   20  21 2
            100  30  98 1 #Up
            101  45  47 2
            102  98  99 1
            103  21  22 1
            104  98 100 2
            105  45  48 1
            106  31 101 1 #Down
            107  22  23 2
            108  32 102 1 #Up
            109  10  49 1
            110  33 103 1 #Down
            111  23  24 1
            112  12 104 1
            113  50  49 1 #Up
            114  24 106 1


entry: C12133
name: --- - Anemone blue anthocyanin 4
formula: C58H59O36
kcf:
ATOM        94
            1   O7a O     4.5272  -13.5397
            2   C1b C     5.2417  -13.1272
            3   C7a C     3.8127  -13.1272
            4   C1y C     6.4792  -13.8417
            5   C1y C     7.3042  -13.8417
            6   C1y C     7.7167  -13.1272
            7   C1y C     7.3042  -12.4127
            8   O2x O     6.4792  -12.4127
            9   C1y C     6.0667  -13.1272
            10  C8y C     3.7458  -10.3417
            11  C8x C     3.7458  -11.1667
            12  C8y C     4.4620  -11.5792
            13  C8x C     4.4620   -9.9292
            14  C8y C     5.1740  -10.3417
            15  C8y C     5.1705  -11.1667
            16  C8x C     5.8832  -11.5822
            17  C8y C     6.5994  -11.1728
            18  C8y C     6.6030  -10.3478
            19  O2x O     5.8903   -9.9322 #+
            20  C8y C     7.3192   -9.9383
            21  C8x C     8.0297  -10.3558
            22  C8y C     8.7459   -9.9464
            23  C8y C     8.7495   -9.1214
            24  C8y C     8.0368   -8.7058
            25  C8x C     7.3205   -9.1153
            26  O1a O     9.4657   -8.7119
            27  O1a O     9.4586  -10.3619
            28  O2a O     7.3121  -11.5883
            29  O7a O     3.8127  -12.3022
            30  C1b C     3.0983  -13.5397
            31  C7a C     2.3838  -13.1272
            32  O7a O     1.6693  -13.5397
            33  O7a O     2.3838  -12.3022
            34  C1c C     1.6625  -14.3625
            35  C1c C     0.9446  -14.7691
            36  C6a C     2.3735  -14.7809
            37  O6a O     2.3667  -15.6059
            38  O6a O     3.0914  -14.3743
            39  C6a C     0.2336  -14.3507
            40  O1a O     0.9378  -15.5940
            41  O6a O     0.2404  -13.5257
            42  O6a O    -0.4843  -14.7572
            43  O2a O     3.0316   -9.9288
            44  C1y C     2.3169  -10.3409
            45  O2x O     1.6060   -9.9297
            46  C1y C     0.8913  -10.3419
            47  C1y C     0.8909  -11.1669
            48  C1y C     1.6052  -11.5797
            49  C1y C     2.3198  -11.1676
            50  O1a O     3.0350  -11.5790
            51  O1a O     1.6047  -12.4047
            52  O1a O     0.1762  -11.5790
            53  C1b C     0.1771   -9.9290
            54  O7a O    -0.5376  -10.3411
            55  C7a C    -1.2519   -9.9282
            56  O7a O    -1.2514   -9.1032
            57  C2b C    -1.9665  -10.3404
            58  C2b C    -1.9670  -11.1654
            59  C8y C    -2.6817  -11.5775
            60  C8x C    -3.3926  -11.1644
            61  C8y C    -4.1073  -11.5765
            62  C8y C    -4.1077  -12.4015
            63  C8x C    -3.3935  -12.8144
            64  C8x C    -2.6788  -12.4023
            65  O1a O    -4.8224  -12.8137
            66  O1a O    -4.8216  -11.1637
            67  O2a O     8.5417  -13.1272
            68  C1y C     8.9542  -13.8417
            69  O2x O     8.5417  -14.5561
            70  C1y C     8.9542  -15.2706
            71  C1y C     9.7792  -15.2706
            72  C1y C    10.1917  -14.5561
            73  C1y C     9.7792  -13.8417
            74  C1b C     8.5417  -15.9851
            75  O1a O     7.7167  -15.9851
            76  O1a O    10.1917  -15.9851
            77  O1a O    11.0167  -14.5561
            78  O7a O    10.1917  -13.1272
            79  C7a C    11.0167  -13.1272
            80  C2b C    11.4292  -13.8417
            81  O7a O    11.0083  -12.3000
            82  C2b C    12.2542  -13.8417
            83  C8y C    12.6667  -14.5561
            84  C8x C    12.2513  -15.2664
            85  C8y C    12.6638  -15.9809
            86  C8y C    13.4888  -15.9809
            87  C8x C    13.9013  -15.2664
            88  C8x C    13.4888  -14.5520
            89  O1a O    13.9013  -16.6954
            90  O1a O    12.2513  -16.6954
            91  O1a O     6.0667  -14.5561
            92  O1a O     4.4640  -12.4042
            93  O1a O     7.7167  -14.5561
            94  O1a O     8.0403   -7.8808
BOND        101
            1    24  25 2
            2    25  20 1
            3    14  13 2
            4    23  26 1
            5    13  10 1
            6    44  45 1
            7    45  46 1
            8    46  47 1
            9    47  48 1
            10   48  49 1
            11   49  44 1
            12   22  27 1
            13   49  50 1 #Down
            14    5   6 1
            15   48  51 1 #Up
            16   47  52 1 #Down
            17    6   7 1
            18   46  53 1 #Up
            19    7   8 1
            20   53  54 1
            21    8   9 1
            22   54  55 1
            23    9   4 1
            24   55  56 2
            25    1   2 1
            26   55  57 1
            27   57  58 2
            28   58  59 1
            29   14  15 1
            30   59  60 2
            31   60  61 1
            32   61  62 2
            33   62  63 1
            34   63  64 2
            35   64  59 1
            36   17  28 1
            37   62  65 1
            38    7  28 1 #Up
            39   61  66 1
            40    9   2 1 #Up
            41    6  67 1 #Down
            42   15  16 1
            43   68  67 1 #Up
            44    3  29 2
            45   16  17 2
            46    3  30 1
            47   17  18 1
            48   30  31 1
            49   68  69 1
            50   69  70 1
            51   70  71 1
            52   71  72 1
            53   72  73 1
            54   73  68 1
            55   18  19 2
            56   70  74 1 #Up
            57   31  32 1
            58   74  75 1
            59   19  14 1
            60   71  76 1 #Down
            61   31  33 2
            62   72  77 1 #Up
            63   73  78 1 #Down
            64   32  34 1
            65   78  79 1
            66   18  20 1
            67   79  80 1
            68   34  35 1
            69   79  81 2
            70    1   3 1
            71   80  82 2
            72   34  36 1
            73   82  83 1
            74    4   5 1
            75   36  37 1
            76   10  11 2
            77   36  38 2
            78   11  12 1
            79   83  84 2
            80   84  85 1
            81   85  86 2
            82   86  87 1
            83   87  88 2
            84   88  83 1
            85   35  39 1
            86   86  89 1
            87   12  15 2
            88   85  90 1
            89    5  93 1 #Up
            90   35  40 1
            91    4  91 1 #Up
            92   20  21 2
            93   39  41 2
            94   21  22 1
            95   39  42 1
            96   22  23 2
            97   10  43 1
            98   23  24 1
            99   12  92 1
            100  44  43 1 #Up
            101  24  94 1


