# compounds

entry: C08938
name: --- - Cyclamin
formula: C58H94O27
kcf:
ATOM        85
            1   C1y C    10.9750  -15.7416
            2   O2x O    10.2627  -15.3199
            3   C1y C    10.9658  -16.5725
            4   C1y C     9.5478  -15.7255
            5   C1y C    10.2443  -16.9728
            6   O1a O    11.6716  -16.9889
            7   C1y C     9.5357  -16.5492
            8   C1b C     8.8372  -15.2982
            9   O1a O    10.2340  -17.7925
            10  O1a O     8.8179  -16.9484
            11  O1a O     8.8447  -14.4730
            12  C1y C    13.1422  -16.9307
            13  C1y C    13.8476  -17.3536
            14  O2x O    12.4199  -17.3365
            15  C1y C    13.8391  -18.1775
            16  O1a O    14.5680  -16.9441
            17  C1x C    12.4139  -18.1639
            18  C1y C    13.1187  -18.5871
            19  O1a O    14.5521  -18.5925
            20  O1a O    13.1143  -19.4098
            21  C1y C    16.6735  -13.9744
            22  C1y C    16.6816  -14.7982
            23  O2x O    15.9481  -13.5662
            24  C1y C    15.9672  -15.2242
            25  O2a O    17.4033  -15.2044
            26  C1x C    15.2358  -13.9886
            27  C1y C    15.2485  -14.8197
            28  O1a O    15.9783  -16.0497
            29  C1y C    17.4114  -16.0281
            30  O2a O    14.5379  -15.2391
            31  O2x O    16.6975  -16.4464
            32  C1y C    18.1267  -16.4387
            33  C1y C    13.8158  -14.8406
            34  C1y C    16.6979  -17.2698
            35  C1y C    18.1282  -17.2674
            36  O1a O    18.8417  -16.0257
            37  C1y C    13.1160  -15.2827
            38  O2x O    13.7839  -14.0152
            39  C1y C    17.4132  -17.6803
            40  C1b C    15.9824  -17.6824
            41  O1a O    18.8434  -17.6778
            42  C1y C    12.3866  -14.8969
            43  O2a O    13.1495  -16.1052
            44  C1y C    13.0482  -13.6337
            45  O1a O    17.4062  -18.5083
            46  O2a O    11.6943  -15.3345
            47  C1y C    12.3554  -14.0718
            48  C1b C    13.0187  -12.8056
            49  O1a O    11.6264  -13.6854
            50  O1a O    13.7148  -12.3614
            51  C1z C    21.6830  -11.1143
            52  C1y C    22.3993  -10.7140
            53  C1z C    21.6692  -11.9356
            54  O2x O    21.8976  -10.3103
            55  C1x C    20.9741  -10.7002
            56  C1z C    23.1046  -11.1316
            57  C1x C    22.4097   -9.8928
            58  C1z C    20.9603  -12.3462
            59  C1x C    22.3779  -12.3531
            60  C1a C    21.6657  -12.7603
            61  C1x C    22.8838  -10.3317
            62  C1x C    20.2585  -11.1074
            63  C1y C    23.0943  -11.9528
            64  C1x C    23.8203  -10.7355
            65  C1z C    23.1330   -9.4967
            66  C1y C    20.2482  -11.9246
            67  C1x C    20.9603  -13.1709
            68  C1a C    20.9534  -11.5216
            69  O1a O    23.8030  -12.3738
            70  C1x C    23.8314   -9.9142
            71  C1a C    22.7043   -8.7734
            72  C4a C    23.5325   -8.7734
            73  C1z C    19.5318  -12.3351
            74  C1x C    20.2447  -13.5816
            75  C1y C    19.5283  -13.1675
            76  C1x C    18.8196  -11.9211
            77  C1a C    19.5283  -11.5181
            78  C1z C    18.8196  -13.5705
            79  C1x C    18.1073  -12.3351
            80  C1y C    18.1073  -13.1675
            81  C1a C    18.4020  -14.2869
            82  C1a C    19.0266  -14.3711
            83  O2a O    17.3909  -13.5705
            84  O4a O    23.3125   -7.9708
            85  O1a O    15.2681  -17.2696
BOND        95
            1    33  38 1
            2    34  39 1
            3    34  40 1 #Up
            4    35  41 1 #Up
            5    37  42 1
            6    37  43 1 #Down
            7    38  44 1
            8    39  45 1 #Down
            9    42  46 1 #Up
            10   42  47 1
            11   44  48 1 #Up
            12   47  49 1 #Down
            13   48  50 1
            14   26  27 1
            15   35  39 1
            16   44  47 1
            17    4   8 1 #Up
            18    5   9 1 #Up
            19   12  13 1
            20   12  14 1
            21   13  15 1
            22   13  16 1 #Down
            23   14  17 1
            24   15  18 1
            25   15  19 1 #Up
            26   18  20 1 #Down
            27   17  18 1
            28    7  10 1 #Down
            29    8  11 1
            30    5   7 1
            31    1   2 1
            32    1   3 1
            33    2   4 1
            34    3   5 1
            35    3   6 1 #Down
            36    4   7 1
            37   21  22 1
            38   21  23 1
            39   22  24 1
            40   22  25 1 #Down
            41   23  26 1
            42   24  27 1
            43   24  28 1 #Up
            44   29  25 1 #Up
            45   27  30 1 #Up
            46   29  31 1
            47   29  32 1
            48   33  30 1 #Up
            49   31  34 1
            50   32  35 1
            51   32  36 1 #Down
            52   51  52 1
            53   51  53 1
            54   51  54 1 #Up
            55   51  55 1
            56   52  56 1
            57   52  57 1
            58   53  58 1
            59   53  59 1
            60   53  60 1 #Down
            61   54  61 1
            62   55  62 1
            63   56  63 1
            64   56  64 1
            65   57  65 1
            66   58  66 1
            67   58  67 1
            68   58  68 1 #Up
            69   63  69 1 #Down
            70   64  70 1
            71   65  71 1 #Down
            72   65  72 1 #Up
            73   66  73 1
            74   67  74 1
            75   73  75 1
            76   73  76 1
            77   73  77 1 #Up
            78   75  78 1
            79   76  79 1
            80   78  80 1
            81   78  81 1
            82   78  82 1
            83   80  83 1 #Up
            84   56  61 1 #Up
            85   59  63 1
            86   62  66 1
            87   65  70 1
            88   74  75 1
            89   79  80 1
            90   21  83 1 #Up
            91   12  43 1 #Up
            92    1  46 1 #Up
            93   33  37 1
            94   72  84 2
            95   40  85 1


entry: C08939
name: --- - Cyclofoetoside B
formula: C47H80O18
kcf:
ATOM        65
            1   C1y C     0.8208  -12.8750
            2   C1y C     0.8165  -13.6893
            3   O2x O     0.1160  -12.4680
            4   C1y C     0.1143  -14.0983
            5   O1a O     1.5244  -14.1021
            6   C1x C    -0.5978  -12.8725
            7   C1y C    -0.5912  -13.6885
            8   O1a O     0.1109  -14.9111
            9   O1a O    -1.3039  -14.0951
            10  C1z C     4.3676  -10.8426
            11  C1z C     3.6564  -11.2516
            12  C1y C     5.0684  -11.2585
            13  C1x C     3.6529  -10.4328
            14  C1x C     4.3745  -10.0272
            15  C1y C     3.6529  -12.0669
            16  C1x C     2.9520  -10.8391
            17  C1z C     5.7727  -10.8529
            18  C1x C     5.0684  -12.0704
            19  C1x C     5.0788   -9.6242
            20  C1z C     2.9520  -12.4733
            21  C1x C     4.3607  -12.4767
            22  C1x C     2.2366  -11.2516
            23  C1z C     5.7796  -10.0409
            24  C1x C     7.1814  -10.8701
            25  C1a C     5.7658  -11.6648
            26  C1y C     2.2366  -12.0669
            27  C1b C     3.3508  -13.1776
            28  C1a C     2.5319  -13.1776
            29  C1y C     6.4908   -9.6415
            30  C1a C     5.7762   -9.2221
            31  C1y C     7.1917  -10.0547
            32  O2a O     1.5365  -12.4733
            33  O1a O     2.9314  -13.8888
            34  C1c C     6.4839   -8.8262
            35  O2a O     7.9001  -10.4638
            36  C1b C     7.1917   -8.4137
            37  C1a C     5.7762   -8.4171
            38  C1y C     8.6038  -10.8736
            39  C1b C     7.9001   -8.8227
            40  O2x O     8.5969  -11.6889
            41  C1y C     9.3081  -10.4672
            42  C1c C     8.6038   -8.4137
            43  C1y C     9.3046  -12.0980
            44  C1y C    10.0158  -10.8770
            45  O1a O     9.3150   -9.6518
            46  C1d C     9.3046   -8.8193
            47  O1a O     8.6003   -7.5983
            48  C1y C    10.0124  -11.6958
            49  C1b C     9.3046  -12.9168
            50  O1a O    10.7270  -10.4741
            51  C1a C    10.0124   -8.4068
            52  C1a C     8.7224   -9.3953
            53  O1a O    10.0124   -9.2255
            54  O1a O    10.7201  -12.1049
            55  O2a O    10.0055  -13.3301
            56  C1y C     9.9986  -14.1523
            57  C1y C    10.7133  -14.5544
            58  O2x O     9.2943  -14.5613
            59  C1y C    10.7133  -15.3767
            60  O1a O    11.4210  -14.1454
            61  C1y C     9.2943  -15.3802
            62  C1y C    10.0055  -15.7865
            63  O1a O    11.4245  -15.7831
            64  C1a C     8.5900  -15.7934
            65  O1a O    10.0089  -16.6053
BOND        72
            1     7   9 1 #Up
            2     6   7 1
            3     1   2 1
            4     1   3 1
            5     2   4 1
            6     2   5 1 #Down
            7     3   6 1
            8     4   7 1
            9     4   8 1 #Up
            10   10  11 1
            11   10  12 1
            12   10  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   20  26 1
            26   20  27 1 #Up
            27   20  28 1 #Down
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   26  32 1 #Up
            32   27  33 1
            33   29  34 1
            34   31  35 1 #Up
            35   34  36 1
            36   34  37 1 #Down
            37   38  35 1 #Up
            38   36  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1 #Down
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1 #Up
            50   46  51 1
            51   46  52 1
            52   46  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   56  55 1 #Up
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1
            62   59  63 1 #Down
            63   61  64 1 #Down
            64   62  65 1 #Up
            65   11  13 1 #Up
            66   18  21 1
            67   19  23 1
            68   22  26 1
            69   29  31 1
            70   44  48 1
            71   61  62 1
            72    1  32 1 #Up


entry: C08940
name: --- - Desglucomusennin
formula: C45H72O16
kcf:
ATOM        61
            1   C1y C    13.4667  -14.4083
            2   C1y C    13.4461  -15.2301
            3   O2x O    12.7527  -13.9906
            4   O2a O    14.1545  -15.6573
            5   C1y C    12.7261  -15.6381
            6   C1x C    12.0248  -14.3769
            7   C1y C    14.1398  -16.4907
            8   C1y C    12.0160  -15.2139
            9   O1a O    12.7037  -16.4629
            10  C1y C    14.8492  -16.9226
            11  O2x O    13.4061  -16.8866
            12  O1a O    11.2824  -15.6097
            13  O2a O    15.5816  -16.5222
            14  C1y C    14.8315  -17.7543
            15  C1x C    13.3943  -17.7218
            16  C1y C    16.2853  -16.9505
            17  C1y C    14.1009  -18.1519
            18  O1a O    15.5399  -18.1815
            19  C1y C    17.0118  -16.5585
            20  O2x O    16.2564  -17.7793
            21  O1a O    14.0901  -18.9788
            22  C1y C    17.7147  -16.9945
            23  O1a O    17.0349  -15.7391
            24  C1x C    16.9640  -18.2142
            25  C1y C    17.6930  -17.8196
            26  O1a O    18.4425  -16.6082
            27  O1a O    18.4006  -18.2545
            28  C1z C    18.4831  -12.3586
            29  C1z C    17.7704  -12.7760
            30  C2y C    18.4934  -11.5349
            31  C1x C    19.1957  -12.7863
            32  C1a C    18.4762  -13.1823
            33  C1y C    17.0654  -12.3483
            34  C1x C    17.7704  -13.5997
            35  C1a C    17.7635  -11.9454
            36  C1y C    19.2129  -11.1355
            37  C2x C    17.7918  -11.1217
            38  C1y C    19.9152  -12.3835
            39  C1z C    16.3424  -12.7691
            40  C1x C    17.0689  -11.5246
            41  C1x C    17.0585  -14.0060
            42  C1z C    19.9221  -11.5598
            43  C1x C    19.2233  -10.3117
            44  O1a O    19.9083  -13.2107
            45  C1y C    16.3389  -13.5962
            46  C1x C    15.6263  -12.3448
            47  C1a C    16.3355  -11.9385
            48  C1x C    20.6417  -11.1561
            49  C6a C    20.6348  -11.9695
            50  C1z C    19.9462   -9.9124
            51  C1z C    15.6263  -14.0026
            52  C1x C    14.9068  -12.7691
            53  C1x C    20.6520  -10.3324
            54  O6a O    21.3432  -11.5529
            55  O6a O    20.6314  -12.7967
            56  C1a C    20.3568   -9.2003
            57  C1a C    19.5296   -9.2003
            58  C1y C    14.9068  -13.5962
            59  C1a C    15.1986  -14.7221
            60  C1a C    15.9841  -14.7221
            61  O2a O    14.1837  -14.0026
BOND        68
            1     5   8 1
            2     5   9 1 #Up
            3     7  10 1
            4     7  11 1
            5     8  12 1 #Up
            6    10  13 1 #Down
            7    10  14 1
            8    11  15 1
            9    16  13 1 #Up
            10   14  17 1
            11   14  18 1 #Up
            12   16  19 1
            13   16  20 1
            14   17  21 1 #Up
            15   19  22 1
            16   19  23 1 #Down
            17   20  24 1
            18   22  25 1
            19   22  26 1 #Up
            20   25  27 1 #Up
            21    6   8 1
            22   15  17 1
            23   24  25 1
            24    1   2 1
            25    1   3 1
            26    2   4 1 #Down
            27    2   5 1
            28    3   6 1
            29    7   4 1 #Up
            30   28  29 1
            31   28  30 1
            32   28  31 1
            33   28  32 1 #Down
            34   29  33 1
            35   29  34 1
            36   29  35 1 #Up
            37   30  36 1
            38   30  37 2
            39   31  38 1
            40   33  39 1
            41   33  40 1
            42   34  41 1
            43   36  42 1
            44   36  43 1
            45   38  44 1 #Down
            46   39  45 1
            47   39  46 1
            48   39  47 1 #Up
            49   42  48 1
            50   42  49 1 #Up
            51   43  50 1
            52   45  51 1
            53   46  52 1
            54   48  53 1
            55   49  54 1
            56   49  55 2
            57   50  56 1
            58   50  57 1
            59   51  58 1
            60   51  59 1
            61   51  60 1
            62   58  61 1 #Up
            63   37  40 1
            64   38  42 1
            65   41  45 1
            66   50  53 1
            67   52  58 1
            68    1  61 1 #Up


entry: C08941
name: --- - Dianoside A
formula: C42H66O15
kcf:
ATOM        57
            1   C1y C    12.0084  -15.2625
            2   O2x O    11.2955  -14.8414
            3   C1y C    12.0027  -16.0937
            4   C1y C    10.5741  -15.2499
            5   C1y C    11.2783  -16.5003
            6   O1a O    12.7156  -16.5147
            7   C1y C    10.5654  -16.0793
            8   C1b C     9.8624  -14.8336
            9   O1a O    11.2807  -17.3180
            10  O1a O     9.8481  -16.4810
            11  O1a O     9.8698  -13.9995
            12  C1z C    18.4650  -12.4016
            13  C1y C    17.7627  -11.9774
            14  C1x C    18.4581  -13.2226
            15  C7a C    19.1783  -12.8086
            16  C1x C    19.1852  -11.9981
            17  C2y C    17.0425  -12.3809
            18  C1x C    17.7731  -11.1529
            19  C1x C    17.7378  -13.6227
            20  O7a O    19.8944  -12.3913
            21  O7a O    19.1749  -13.6365
            22  C1x C    19.1956  -11.1736
            23  C1z C    17.0287  -13.2088
            24  C2x C    16.3291  -11.9636
            25  C1z C    18.4857  -10.7562
            26  C1y C    20.6112  -12.8052
            27  C1z C    16.3118  -13.6158
            28  C1a C    17.0218  -14.0332
            29  C1x C    15.6019  -12.3740
            30  C1a C    18.8961  -10.0291
            31  C1a C    18.0683  -10.0291
            32  O2x O    20.6250  -13.6365
            33  C1y C    21.3246  -12.3844
            34  C1y C    15.5985  -13.1985
            35  C1x C    16.3118  -14.4437
            36  C1a C    16.3050  -12.7845
            37  C1y C    21.3487  -14.0366
            38  C1y C    22.0407  -12.7845
            39  O1a O    21.2998  -11.5565
            40  C1z C    14.8823  -13.6089
            41  C1x C    15.5916  -14.8576
            42  C1y C    22.0552  -13.6124
            43  C1b C    21.3625  -14.8645
            44  O1a O    22.7506  -12.3526
            45  C1y C    14.8748  -14.4369
            46  C1x C    14.1621  -13.1950
            47  C1a C    14.8713  -12.7776
            48  O1a O    22.7782  -14.0125
            49  C1z C    14.1621  -14.8542
            50  C1x C    13.4453  -13.6089
            51  C1y C    13.4453  -14.4369
            52  C6a C    14.3705  -15.6503
            53  C1a C    13.7447  -15.5668
            54  O2a O    12.7250  -14.8542
            55  O6a O    13.9530  -16.3706
            56  O6a O    15.1948  -15.6503
            57  O1a O    20.6550  -15.2888
BOND        63
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   26  20 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   32  37 1
            37   33  38 1
            38   33  39 1 #Down
            39   34  40 1
            40   35  41 1
            41   37  42 1
            42   37  43 1 #Up
            43   38  44 1 #Up
            44   40  45 1
            45   40  46 1
            46   40  47 1 #Up
            47   42  48 1 #Down
            48   45  49 1
            49   46  50 1
            50   49  51 1
            51   49  52 1 #Down
            52   49  53 1 #Up
            53   51  54 1 #Up
            54   52  55 1
            55   52  56 2
            56   19  23 1
            57   22  25 1
            58   29  34 1
            59   38  42 1
            60   41  45 1
            61   50  51 1
            62    1  54 1 #Up
            63   43  57 1


entry: C08942
name: --- - Echinocystic acid
formula: C30H48O4
kcf:
ATOM        34
            1   C1z C     1.8621    0.6931
            2   C1y C     1.1552    1.1138
            3   C1y C     1.8552   -0.1310
            4   C1x C     2.5793    1.0931
            5   C6a C     2.5724    0.2793
            6   C2y C     0.4345    0.7103
            7   C1x C     1.1655    1.9345
            8   C1x C     1.1345   -0.5379
            9   O1a O     1.8448   -0.9586
            10  C1x C     2.5897    1.9172
            11  O6a O     3.2862    0.7000
            12  O6a O     2.5724   -0.5517
            13  C1z C     0.4241   -0.1138
            14  C2x C    -0.2793    1.1276
            15  C1z C     1.8862    2.3414
            16  C1z C    -0.2931   -0.5276
            17  C1a C     0.4172   -0.9379
            18  C1x C    -1.0000    0.7241
            19  C1a C     2.2931    3.0621
            20  C1a C     1.4621    3.0621
            21  C1y C    -1.0069   -0.1034
            22  C1x C    -0.2931   -1.3517
            23  C1a C    -0.3000    0.3069
            24  C1z C    -1.7241   -0.5172
            25  C1x C    -1.0138   -1.7621
            26  C1y C    -1.7276   -1.3483
            27  C1x C    -2.4414   -0.1000
            28  C1a C    -1.7345    0.3103
            29  C1z C    -2.4414   -1.7586
            30  C1x C    -3.1586   -0.5172
            31  C1y C    -3.1586   -1.3483
            32  C1a C    -2.8621   -2.4759
            33  C1a C    -2.2276   -2.5586
            34  O1a O    -3.8759   -1.7586
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   24  28 1 #Up
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 1
            32   29  33 1
            33   31  34 1 #Up
            34    8  13 1
            35   10  15 1
            36   18  21 1
            37   25  26 1
            38   30  31 1


entry: C08943
name: --- - Flaccidin B
formula: C41H64O12
kcf:
ATOM        53
            1   C1y C     2.1708  -12.3042
            2   C1y C     2.1508  -13.1338
            3   O2x O     1.4610  -11.8721
            4   O2a O     2.8607  -13.5659
            5   C5x C     1.4239  -13.5330
            6   C1x C     0.7340  -12.2713
            7   C1y C     2.8425  -14.3924
            8   C1y C     0.7140  -13.1008
            9   O5x O     1.4069  -14.3643
            10  O2x O     2.1086  -14.7834
            11  C1y C     3.5392  -14.8327
            12  O1a O    -0.0099  -13.5019
            13  C1y C     2.0762  -15.6133
            14  C1y C     3.5152  -15.6558
            15  O1a O     4.2732  -14.4418
            16  C1y C     2.7842  -16.0484
            17  C1b C     1.3470  -16.0031
            18  O1a O     4.2160  -16.1025
            19  O1a O     2.7548  -16.8802
            20  C1z C     6.5613  -10.8576
            21  C1z C     7.2786  -10.4508
            22  C1y C     5.8475  -10.4404
            23  C1x C     6.5613  -11.6852
            24  C1a C     6.5544  -10.0266
            25  C2y C     7.2889   -9.6266
            26  C1x C     7.9889  -10.8680
            27  C1a C     7.2717  -11.2749
            28  C1z C     5.1268  -10.8508
            29  C1x C     5.8544   -9.6163
            30  C1x C     5.8406  -12.0990
            31  C1y C     8.0096   -9.2197
            32  C2x C     6.5751   -9.2059
            33  C1x C     8.7027  -10.4680
            34  C1y C     5.1234  -11.6818
            35  C1x C     4.4130  -10.4370
            36  C1a C     5.1199  -10.0232
            37  C1z C     8.7130   -9.6439
            38  C1x C     8.0199   -8.3956
            39  C1z C     4.4130  -12.0956
            40  C1x C     3.6924  -10.8508
            41  C1x C     9.4303   -9.2404
            42  C6a C     9.4234  -10.0542
            43  C1z C     8.7337   -7.9956
            44  C1y C     3.6924  -11.6818
            45  C1a C     3.9924  -12.8128
            46  C1x C     9.4441   -8.4163
            47  O6a O    10.1406   -9.6370
            48  O6a O     9.4199  -10.8852
            49  C1a C     9.1441   -7.2818
            50  C1a C     8.3165   -7.2818
            51  O2a O     2.9717  -12.0956
            52  C1a C     4.6250  -12.8875
            53  O1a O     0.6464  -15.5674
BOND        59
            1    11  15 1 #Down
            2    13  16 1
            3    13  17 1 #Up
            4    14  18 1 #Up
            5    16  19 1 #Down
            6     6   8 1
            7    14  16 1
            8     1   2 1
            9     1   3 1
            10    2   4 1 #Down
            11    2   5 1
            12    3   6 1
            13    7   4 1 #Up
            14    5   8 1
            15    5   9 2
            16    7  10 1
            17    7  11 1
            18    8  12 1 #Down
            19   10  13 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   22  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1
            35   28  36 1 #Up
            36   31  37 1
            37   31  38 1
            38   34  39 1
            39   35  40 1
            40   37  41 1
            41   37  42 1 #Up
            42   38  43 1
            43   39  44 1
            44   39  45 1
            45   41  46 1
            46   42  47 1
            47   42  48 2
            48   43  49 1
            49   43  50 1
            50   44  51 1 #Up
            51   29  32 1
            52   30  34 1
            53   33  37 1
            54   40  44 1
            55   43  46 1
            56    1  51 1 #Up
            57   11  14 1
            58   39  52 1
            59   17  53 1


entry: C08944
name: --- - Ginsenoside Re
formula: C48H82O18
kcf:
ATOM        66
            1   C1y C    17.0264  -11.4500
            2   O2x O    17.7339  -11.0310
            3   C1y C    16.3155  -11.0345
            4   C1y C    17.7305  -10.2091
            5   C1y C    16.3121  -10.2279
            6   O1a O    15.6046  -11.4569
            7   C1y C    17.0195   -9.8100
            8   C1b C    18.4337   -9.8003
            9   O1a O    15.5977   -9.8303
            10  O1a O    17.0161   -8.9932
            11  C1y C    14.9081  -15.1376
            12  C1z C    15.6155  -15.5456
            13  C1z C    14.2013  -15.5421
            14  C1x C    14.9191  -14.3177
            15  C1z C    16.3230  -15.1480
            16  C1x C    15.6155  -16.3655
            17  C1a C    15.6052  -14.7221
            18  C1y C    14.1978  -16.3621
            19  C1x C    13.4939  -15.1342
            20  C1a C    14.1902  -14.7186
            21  C1y C    15.6301  -13.9167
            22  C1y C    16.3299  -14.3280
            23  C1x C    17.7406  -15.1652
            24  C1a C    16.3161  -15.9714
            25  C1y C    14.9012  -16.7768
            26  C1z C    13.4939  -16.7699
            27  C1x C    12.7725  -15.5421
            28  O1a O    15.6224  -13.0857
            29  C1y C    17.0477  -13.9270
            30  C1x C    17.7552  -14.3495
            31  O2a O    14.8943  -17.5900
            32  C1y C    12.7725  -16.3621
            33  C1a C    13.0714  -17.4809
            34  C1a C    13.7664  -17.4809
            35  C1d C    17.0408  -13.1036
            36  C1y C    14.8874  -18.4168
            37  O1a O    12.0651  -16.7699
            38  C1b C    17.7517  -12.7026
            39  C1y C    15.6086  -18.8178
            40  O2x O    14.1833  -18.8358
            41  C1b C    18.4626  -13.1070
            42  O2a O    16.3126  -18.4030
            43  C1y C    15.6155  -19.6378
            44  C1y C    14.1902  -19.6557
            45  C2b C    19.1694  -12.7060
            46  C1y C    17.0339  -18.8040
            47  C1y C    14.9081  -20.0602
            48  O1a O    16.3333  -20.0422
            49  C1b C    13.4870  -20.0706
            50  C2c C    19.8803  -13.1105
            51  C1y C    17.7517  -18.4099
            52  O2x O    17.0194  -19.6164
            53  O1a O    14.9225  -20.8802
            54  C1a C    20.5844  -12.7095
            55  C1a C    19.8768  -13.9305
            56  C1y C    18.4447  -18.8323
            57  O1a O    17.7655  -17.5865
            58  C1y C    17.7199  -20.0388
            59  C1y C    18.4344  -19.6413
            60  O1a O    19.1625  -18.4348
            61  C1a C    17.6986  -20.8622
            62  O1a O    19.1342  -20.0671
            63  O2a O    17.0333  -12.2750
            64  C1a C    16.3208  -12.6875
            65  O1a O    19.1494  -10.2107
            66  O1a O    12.7687  -19.6648
BOND        72
            1     3   6 1 #Down
            2     4   7 1
            3     4   8 1 #Up
            4     5   9 1 #Up
            5     7  10 1 #Down
            6     5   7 1
            7    11  12 1
            8    11  13 1
            9    11  14 1
            10   12  15 1
            11   12  16 1
            12   12  17 1 #Up
            13   13  18 1
            14   13  19 1
            15   13  20 1 #Up
            16   14  21 1
            17   15  22 1
            18   15  23 1
            19   15  24 1 #Down
            20   16  25 1
            21   18  26 1
            22   19  27 1
            23   21  28 1 #Up
            24   22  29 1
            25   23  30 1
            26   25  31 1 #Down
            27   26  32 1
            28   26  33 1
            29   26  34 1
            30   29  35 1
            31   36  31 1 #Up
            32   32  37 1 #Up
            33   35  38 1
            34   36  39 1
            35   36  40 1
            36   38  41 1
            37   39  42 1 #Down
            38   39  43 1
            39   40  44 1
            40   41  45 1
            41   46  42 1 #Up
            42   43  47 1
            43   43  48 1 #Up
            44   44  49 1 #Up
            45   45  50 2
            46   46  51 1
            47   46  52 1
            48   47  53 1 #Down
            49   50  54 1
            50   50  55 1
            51   51  56 1
            52   51  57 1 #Down
            53   52  58 1
            54   56  59 1
            55   56  60 1 #Down
            56   58  61 1 #Down
            57   59  62 1 #Up
            58   18  25 1
            59   21  22 1
            60   27  32 1
            61   29  30 1
            62   44  47 1
            63   58  59 1
            64    1   2 1
            65   35  63 1 #Up
            66    1  63 1 #Up
            67    1   3 1
            68   35  64 1 #Down
            69    2   4 1
            70    3   5 1
            71    8  65 1
            72   49  66 1


entry: C08945
name: --- - Ginsenoside Rf
formula: C42H72O14
kcf:
ATOM        56
            1   C1y C    17.0253  -16.7196
            2   O2x O    17.0237  -17.5298
            3   C1y C    17.7346  -16.3143
            4   C1y C    17.7282  -17.9385
            5   C1y C    18.4356  -16.7231
            6   O1a O    17.7362  -15.4902
            7   C1y C    18.4341  -17.5369
            8   C1b C    17.7233  -18.7661
            9   O1a O    19.1450  -16.3110
            10  O1a O    19.1385  -17.9455
            11  O1a O    17.0104  -19.1748
            12  C1z C    15.6032  -13.4965
            13  C1y C    14.9032  -13.0828
            14  C1z C    16.3067  -13.0931
            15  C1x C    15.6032  -14.3103
            16  C1a C    15.5963  -12.6759
            17  C1z C    14.1894  -13.4862
            18  C1x C    14.9101  -12.2690
            19  C1y C    16.3170  -12.2793
            20  C1x C    17.7170  -13.1103
            21  C1a C    16.2998  -13.9034
            22  C1y C    14.8963  -14.7172
            23  C1y C    14.1860  -14.3034
            24  C1x C    13.4860  -13.0793
            25  C1a C    14.1825  -12.6724
            26  C1y C    15.6170  -11.8655
            27  C1y C    17.0239  -11.8828
            28  C1x C    17.7274  -12.2966
            29  O2a O    14.8894  -15.5276
            30  C1z C    13.4860  -14.7138
            31  C1x C    12.7791  -13.4862
            32  O1a O    15.6136  -11.0448
            33  C1d C    17.0308  -11.0655
            34  C1y C    14.8825  -16.3517
            35  C1y C    12.7791  -14.3034
            36  C1a C    13.0722  -15.4207
            37  C1a C    13.8060  -15.4624
            38  C1b C    17.7377  -10.6621
            39  C1a C    16.3205  -10.6586
            40  O1a O    17.0239  -10.2517
            41  C1y C    15.5963  -16.7552
            42  O2x O    14.1791  -16.7690
            43  O1a O    12.0687  -14.7138
            44  C1b C    18.4412  -11.0724
            45  O2a O    16.2951  -16.3343
            46  C1y C    15.6032  -17.5690
            47  C1y C    14.1894  -17.5897
            48  C2b C    19.1446  -10.6655
            49  C1y C    14.9067  -17.9862
            50  O1a O    16.3170  -17.9655
            51  C1b C    13.4894  -18.0069
            52  C2c C    19.8550  -11.0759
            53  O1a O    14.9136  -18.8034
            54  O1a O    12.7687  -17.6035
            55  C1a C    20.5584  -10.6724
            56  C1a C    19.8515  -11.8931
BOND        61
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   17  23 1
            23   17  24 1
            24   17  25 1 #Up
            25   18  26 1
            26   19  27 1
            27   20  28 1
            28   22  29 1 #Down
            29   23  30 1
            30   24  31 1
            31   26  32 1 #Up
            32   27  33 1
            33   34  29 1 #Up
            34   30  35 1
            35   30  36 1
            36   30  37 1
            37   33  38 1
            38   33  39 1 #Down
            39   33  40 1 #Up
            40   34  41 1
            41   34  42 1
            42   35  43 1 #Up
            43   38  44 1
            44   41  45 1 #Down
            45   41  46 1
            46   42  47 1
            47   44  48 1
            48   46  49 1
            49   46  50 1 #Up
            50   47  51 1 #Up
            51   48  52 2
            52   49  53 1 #Down
            53   51  54 1
            54   52  55 1
            55   52  56 1
            56   19  26 1
            57   22  23 1
            58   27  28 1
            59   31  35 1
            60   47  49 1
            61    1  45 1 #Up


entry: C08946
name: --- - Ginsenoside Rg1 - Sanchinoside C1
formula: C42H72O14
kcf:
ATOM        56
            1   C1y C    17.0292  -11.0500
            2   O2x O    17.7392  -10.6373
            3   C1y C    16.3156  -10.6477
            4   C1y C    17.7323   -9.8224
            5   C1y C    16.3122   -9.8300
            6   O1a O    15.6167  -11.0604
            7   C1y C    17.0188   -9.4255
            8   C1b C    18.4348   -9.4157
            9   O1a O    15.5987   -9.4352
            10  O1a O    17.0154   -8.6105
            11  C1y C    14.8875  -18.0041
            12  O2x O    14.1735  -18.4112
            13  C1y C    15.5934  -18.4171
            14  C1y C    14.1684  -19.2294
            15  C1y C    15.5883  -19.2354
            16  O1a O    16.3061  -18.0148
            17  C1y C    14.8790  -19.6436
            18  C1b C    13.4591  -19.6376
            19  O1a O    16.2984  -19.6490
            20  O1a O    14.8688  -20.4600
            21  C1y C    14.9158  -14.7213
            22  C1z C    15.6182  -15.1375
            23  C1z C    14.2023  -15.1272
            24  C1x C    14.9227  -13.9140
            25  C1z C    16.3249  -14.7393
            26  C1x C    15.6182  -15.9524
            27  C1a C    15.6079  -14.3156
            28  C1y C    14.1988  -15.9489
            29  C1x C    13.4922  -14.7179
            30  C1a C    14.1954  -14.3087
            31  C1y C    15.6328  -13.5083
            32  C1y C    16.3318  -13.9209
            33  C1x C    17.7339  -14.7497
            34  C1a C    16.3145  -15.5467
            35  C1y C    14.9124  -16.3616
            36  C1z C    13.4922  -16.3616
            37  C1x C    12.7822  -15.1272
            38  O1a O    15.6217  -12.6864
            39  C1y C    17.0418  -13.5221
            40  C1x C    17.7484  -13.9382
            41  O2a O    14.8944  -17.1800
            42  C1y C    12.7822  -15.9489
            43  C1a C    13.7020  -17.1483
            44  C1d C    17.0384  -12.7037
            45  O1a O    12.0763  -16.3616
            46  C1b C    17.7484  -12.2911
            47  C1b C    18.4474  -12.7002
            48  C2b C    19.1574  -12.2876
            49  C2c C    19.8676  -12.6968
            50  C1a C    20.5699  -12.2876
            51  C1a C    19.8607  -13.5152
            52  C1a C    16.3208  -12.2875
            53  O2a O    17.0333  -11.8750
            54  C1a C    12.9042  -16.9416
            55  O1a O    12.7452  -19.2241
            56  O1a O    19.1498   -9.8274
BOND        61
            1    17  20 1 #Down
            2    15  17 1
            3     5   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     3   6 1 #Down
            9     4   7 1
            10    4   8 1 #Up
            11    5   9 1 #Up
            12    7  10 1 #Down
            13   11  12 1
            14   11  13 1
            15   12  14 1
            16   21  22 1
            17   21  23 1
            18   21  24 1
            19   22  25 1
            20   22  26 1
            21   22  27 1 #Up
            22   23  28 1
            23   23  29 1
            24   23  30 1 #Up
            25   24  31 1
            26   25  32 1
            27   25  33 1
            28   25  34 1 #Down
            29   26  35 1
            30   28  36 1
            31   29  37 1
            32   31  38 1 #Up
            33   32  39 1
            34   33  40 1
            35   35  41 1 #Down
            36   36  42 1
            37   36  43 1
            38   39  44 1
            39   42  45 1 #Up
            40   44  46 1
            41   46  47 1
            42   47  48 1
            43   48  49 2
            44   49  50 1
            45   49  51 1
            46   28  35 1
            47   31  32 1
            48   37  42 1
            49   39  40 1
            50   11  41 1 #Up
            51   13  15 1
            52   13  16 1 #Down
            53   44  52 1 #Down
            54   14  17 1
            55   44  53 1 #Up
            56    1  53 1 #Up
            57   14  18 1 #Up
            58   15  19 1 #Up
            59   36  54 1
            60   18  55 1
            61    8  56 1


entry: C08947
name: --- - Gymnemic acid I
formula: C43H66O14
kcf:
ATOM        57
            1   C1y C    13.0548  -17.2831
            2   O2x O    12.3278  -16.8875
            3   C1y C    13.0682  -18.1128
            4   C1y C    11.6178  -17.3079
            5   C1y C    12.3578  -18.5408
            6   O1a O    13.7948  -18.5161
            7   C1y C    11.6342  -18.1393
            8   C6a C    10.8926  -16.9094
            9   O1a O    12.3734  -19.3668
            10  O1a O    10.9264  -18.5559
            11  O6a O    10.8746  -16.0810
            12  O6a O    10.1762  -17.3341
            13  C1z C    19.5957  -14.6152
            14  C1y C    18.8853  -14.1945
            15  C1y C    20.3129  -14.2152
            16  C1y C    19.5853  -15.4393
            17  C1b C    20.3060  -15.0290
            18  C2y C    18.1716  -14.5980
            19  C1x C    18.8991  -13.3704
            20  C1y C    20.3267  -13.3911
            21  O1a O    21.0267  -14.6255
            22  C1x C    18.8647  -15.8428
            23  O1a O    19.5785  -16.2635
            24  O7a O    20.2991  -15.8531
            25  C1z C    18.1612  -15.4221
            26  C2x C    17.4578  -14.1807
            27  C1z C    19.6164  -12.9669
            28  O7a O    21.0405  -12.9669
            29  C7a C    21.0095  -16.2738
            30  C1z C    17.4440  -15.8324
            31  C1a C    18.1543  -16.2462
            32  C1x C    16.7371  -14.5842
            33  C1a C    19.9433  -12.2914
            34  C1a C    19.1991  -12.2914
            35  C7a C    21.0371  -12.1393
            36  C1a C    21.0026  -17.0980
            37  O7a O    21.7267  -15.8669
            38  C1y C    16.7302  -15.4117
            39  C1x C    17.4440  -16.6600
            40  C1a C    17.4371  -15.0014
            41  C2c C    21.7543  -11.7221
            42  O7a O    20.3164  -11.7255
            43  C1z C    16.0095  -15.8255
            44  C1x C    16.7233  -17.0704
            45  C2b C    21.7474  -10.8922
            46  C1a C    22.4681  -12.1324
            47  C1y C    16.0060  -16.6531
            48  C1x C    15.2922  -15.4083
            49  C1a C    16.0026  -14.9945
            50  C1a C    22.4647  -10.4712
            51  C1z C    15.2922  -17.0669
            52  C1x C    14.5750  -15.8255
            53  C1y C    14.5750  -16.6531
            54  C1b C    15.5011  -17.8643
            55  C1a C    14.8750  -17.7842
            56  O2a O    13.8543  -17.0669
            57  O1a O    16.1797  -18.2513
BOND        62
            1     7  10 1 #Down
            2     8  11 1
            3     8  12 2
            4     5   7 1
            5     1   2 1
            6     1   3 1
            7     2   4 1
            8     3   5 1
            9     3   6 1 #Down
            10    4   7 1
            11    4   8 1 #Up
            12    5   9 1 #Up
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1 #Down
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   20  28 1 #Up
            28   24  29 1
            29   25  30 1
            30   25  31 1 #Down
            31   26  32 1
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   30  38 1
            38   30  39 1
            39   30  40 1 #Up
            40   35  41 1
            41   35  42 2
            42   38  43 1
            43   39  44 1
            44   41  45 2
            45   41  46 1
            46   43  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   45  50 1
            50   47  51 1
            51   48  52 1
            52   51  53 1
            53   51  54 1 #Down
            54   51  55 1 #Up
            55   53  56 1 #Up
            56   54  57 1
            57   20  27 1
            58   22  25 1
            59   32  38 1
            60   44  47 1
            61   52  53 1
            62    1  56 1 #Up


entry: C08948
name: --- - beta-Pyrufuran
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C    -0.0379    0.4138
            2   C8y C    -0.0414   -0.3759
            3   C8y C    -1.4034    0.4172
            4   C8y C     0.6517    0.8103
            5   C8y C     0.6448   -0.7724
            6   O2x O    -0.7207   -0.7759
            7   C8y C    -1.4069   -0.3724
            8   C8x C    -2.0862    0.8310
            9   C8y C     1.3310    0.4069
            10  O2a O     0.6552    1.6035
            11  C8y C     1.3276   -0.3793
            12  O2a O     0.6414   -1.5966
            13  C8x C    -2.1207   -0.7517
            14  C8x C    -2.7793    0.4517
            15  O2a O     2.0483    0.8172
            16  C1a C    -0.0586    2.0172
            17  O1a O     2.0414   -0.7966
            18  C1a C     1.3552   -2.0103
            19  C8x C    -2.7966   -0.3414
            20  C1a C     2.7621    0.4000
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20    6   7 1
            21    9  11 1
            22   14  19 1


entry: C08949
name: --- - Gypenoside XXV
formula: C47H78O18
kcf:
ATOM        65
            1   C1y C    12.7735  -15.5122
            2   C1y C    12.7693  -16.3350
            3   O2x O    12.0667  -15.0967
            4   O2a O    13.4826  -16.7463
            5   C1y C    12.0587  -16.7418
            6   C1x C    11.3476  -15.5113
            7   C1y C    13.4787  -17.5685
            8   C1y C    11.3473  -16.3275
            9   O1a O    12.0545  -17.5646
            10  O2x O    12.7600  -17.9754
            11  C1y C    14.1902  -17.9827
            12  O1a O    10.6381  -16.7400
            13  C1y C    12.7562  -18.7975
            14  C1y C    14.1843  -18.8086
            15  O1a O    14.9058  -17.5741
            16  C1y C    13.4659  -19.2148
            17  C1b C    12.0405  -19.2062
            18  O1a O    14.8881  -19.2223
            19  O1a O    13.4635  -20.0347
            20  C1z C    15.6253  -13.8780
            21  C1y C    16.3361  -13.4647
            22  C1y C    15.6219  -14.6978
            23  C1x C    14.9138  -13.4647
            24  C4a C    15.6184  -13.0547
            25  C1z C    17.0406  -13.8815
            26  C1x C    16.3436  -12.6525
            27  C1z C    14.9138  -15.1078
            28  C1x C    16.3292  -15.1112
            29  C1x C    14.2030  -13.8780
            30  O4a O    15.0332  -12.4772
            31  C1z C    17.7514  -13.4792
            32  C1x C    17.0406  -14.7047
            33  C1a C    17.0337  -13.0582
            34  C1x C    17.0544  -12.2495
            35  C1y C    14.2030  -14.6978
            36  C1a C    14.6971  -15.8958
            37  C1a C    15.1208  -15.8958
            38  C1y C    17.7549  -12.6663
            39  C1x C    19.1668  -13.4999
            40  C1a C    17.7445  -14.2948
            41  O2a O    13.4915  -15.1078
            42  C1y C    18.4767  -12.2633
            43  C1x C    19.1772  -12.6801
            44  C1d C    18.4698  -11.4469
            45  C1b C    17.7549  -11.0301
            46  C1b C    19.1772  -11.0301
            47  O1a O    18.4664  -10.6201
            48  O2a O    17.7514  -10.2102
            49  C1b C    19.8852  -11.4400
            50  C1y C    17.0406   -9.8003
            51  C2b C    20.5926  -11.0266
            52  O2x O    17.0337   -8.9770
            53  C1y C    16.3292  -10.2137
            54  C2c C    21.3040  -11.4365
            55  C1y C    16.3223   -8.5753
            56  C1y C    15.6184   -9.8038
            57  O1a O    16.3327  -11.0335
            58  C1a C    22.0113  -11.0266
            59  C1a C    21.3005  -12.2598
            60  C1y C    15.6150   -8.9915
            61  C1b C    16.3154   -7.7583
            62  O1a O    14.9069  -10.2206
            63  O1a O    14.8966   -8.5900
            64  O1a O    11.3280  -18.7904
            65  O1a O    17.0264   -7.3397
BOND        71
            1     3   6 1
            2     7   4 1 #Up
            3     5   8 1
            4     5   9 1 #Up
            5     7  10 1
            6     7  11 1
            7     8  12 1 #Up
            8    10  13 1
            9    11  14 1
            10   11  15 1 #Down
            11   13  16 1
            12   13  17 1 #Up
            13   14  18 1 #Up
            14   16  19 1 #Down
            15    6   8 1
            16   14  16 1
            17    1   2 1
            18    1   3 1
            19    2   4 1 #Down
            20    2   5 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   20  24 1 #Up
            25   21  25 1
            26   21  26 1
            27   22  27 1
            28   22  28 1
            29   23  29 1
            30   24  30 2
            31   25  31 1
            32   25  32 1
            33   25  33 1 #Up
            34   26  34 1
            35   27  35 1
            36   27  36 1
            37   27  37 1
            38   31  38 1
            39   31  39 1
            40   31  40 1 #Down
            41   35  41 1 #Up
            42   38  42 1
            43   39  43 1
            44   42  44 1
            45   44  45 1 #Down
            46   44  46 1
            47   44  47 1 #Up
            48   45  48 1
            49   46  49 1
            50   50  48 1 #Up
            51   49  51 1
            52   50  52 1
            53   50  53 1
            54   51  54 2
            55   52  55 1
            56   53  56 1
            57   53  57 1 #Down
            58   54  58 1
            59   54  59 1
            60   55  60 1
            61   55  61 1 #Up
            62   56  62 1 #Up
            63   60  63 1 #Down
            64   28  32 1
            65   29  35 1
            66   34  38 1
            67   42  43 1
            68   56  60 1
            69    1  41 1 #Up
            70   17  64 1
            71   61  65 1


entry: C08950
name: --- - Gypsogenin
formula: C30H46O4
kcf:
ATOM        34
            1   C1z C    17.0427  -13.6872
            2   C2y C    17.0530  -12.8588
            3   C1z C    16.3212  -14.0983
            4   C1x C    17.7572  -14.1121
            5   C1a C    17.0358  -14.5155
            6   C1y C    17.7779  -12.4519
            7   C2x C    16.3350  -12.4382
            8   C1y C    15.6033  -13.6768
            9   C1x C    16.3212  -14.9300
            10  C1a C    16.3143  -13.2630
            11  C1x C    18.4786  -13.7044
            12  C1z C    18.4889  -12.8761
            13  C1x C    17.7883  -11.6237
            14  C1x C    15.6102  -12.8485
            15  C1z C    14.8784  -14.0914
            16  C1x C    15.5964  -15.3438
            17  C1x C    19.2069  -12.4726
            18  C6a C    19.1958  -13.2906
            19  C1z C    18.5130  -11.2230
            20  C1y C    14.8750  -14.9265
            21  C1x C    14.1605  -13.6768
            22  C1a C    14.8715  -13.2596
            23  C1x C    19.2207  -11.6444
            24  O6a O    19.1924  -14.1259
            25  C1a C    18.9165  -10.4946
            26  C1a C    18.0848  -10.4946
            27  C1z C    14.1605  -15.3403
            28  C1x C    13.4398  -14.0914
            29  C1y C    13.4398  -14.9265
            30  C4a C    14.3750  -16.1445
            31  C1a C    13.7398  -16.0618
            32  O1a O    12.7219  -15.3438
            33  O6a O    19.9083  -12.8666
            34  O4a O    15.1750  -16.3618
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   17  23 1
            23   18  24 2
            24   19  25 1
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   27  31 1 #Up
            31   29  32 1 #Up
            32    8  14 1
            33   11  12 1
            34   16  20 1
            35   19  23 1
            36   28  29 1
            37   18  33 1
            38   30  34 2


entry: C08951
name: --- - psi-Rhodomyrtoxin
formula: C24H28O7
kcf:
ATOM        31
            1   C8y C    -0.7276    0.4483
            2   C8y C    -0.7241    1.2379
            3   O2x O    -0.0414    0.0448
            4   C8y C    -1.4172    0.0552
            5   C8y C     0.6414    1.2345
            6   C8y C    -1.4138    1.6379
            7   C8y C     0.6379    0.4448
            8   C8y C    -2.1000    0.4517
            9   C5a C    -1.4207   -0.7690
            10  C8y C     1.3310    1.6276
            11  C8y C    -2.1000    1.2448
            12  O1a O    -1.4103    2.4345
            13  C8y C     1.3241    0.0448
            14  O1a O    -2.8172    0.0414
            15  C1b C    -2.1379   -1.1793
            16  O5a O    -0.7069   -1.1862
            17  C8y C     2.0138    1.2276
            18  O1a O     1.3379    2.4517
            19  C1a C    -2.8138    1.6586
            20  C8y C     2.0103    0.4379
            21  C5a C     1.3207   -0.7793
            22  C1c C    -2.1414   -2.0035
            23  C1a C     2.7310    1.6379
            24  O1a O     2.7241    0.0207
            25  C1c C     2.0345   -1.1931
            26  O5a O     0.6069   -1.1897
            27  C1a C    -2.8586   -2.4103
            28  C1a C    -1.4310   -2.4207
            29  C1b C     2.0310   -2.0207
            30  C1a C     2.7517   -0.7862
            31  C1a C     2.7448   -2.4345
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 2
            17   10  18 1
            18   11  19 1
            19   13  20 2
            20   13  21 1
            21   15  22 1
            22   17  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   25  29 1
            29   25  30 1 #Either
            30   29  31 1
            31    5   7 2
            32    8  11 1
            33   17  20 1


entry: C08952
name: --- - Gypsogenin 3-O-rhamnosylglucuronide
formula: C42H64O14
kcf:
ATOM        56
            1   C1y C     1.8474  -14.9516
            2   C1y C     2.5692  -15.3698
            3   O2x O     1.1311  -15.3668
            4   C1y C     2.5671  -16.2035
            5   O1a O     3.2872  -14.9576
            6   C1y C     1.1302  -16.1958
            7   C1y C     1.8508  -16.6187
            8   O1a O     3.2851  -16.6150
            9   C1a C     0.4092  -16.6097
            10  O1a O     1.8427  -17.4351
            11  C1y C     2.5500  -12.0500
            12  C1y C     2.5562  -12.8825
            13  O2x O     1.8242  -11.6446
            14  C1y C     1.8430  -13.3052
            15  O1a O     3.2785  -13.2939
            16  C1y C     1.1141  -12.0690
            17  O2a O     1.8531  -14.1310
            18  C1y C     1.1190  -12.8968
            19  C6a C     0.3900  -11.6606
            20  O1a O     0.4071  -13.3242
            21  O6a O     0.3657  -10.8305
            22  O6a O    -0.3249  -12.0863
            23  C1z C     6.8606  -10.4009
            24  C1z C     7.5808   -9.9939
            25  C1y C     6.1472   -9.9835
            26  C1x C     6.8606  -11.2288
            27  C1a C     6.8537   -9.5696
            28  C2y C     7.5912   -9.1694
            29  C1x C     8.2866  -10.4112
            30  C1a C     7.5664  -10.8183
            31  C1z C     5.4235  -10.3940
            32  C1x C     6.1541   -9.1556
            33  C1x C     6.1403  -11.6427
            34  C1y C     8.3039   -8.7624
            35  C2x C     6.8744   -8.7486
            36  C1x C     9.0103  -10.0111
            37  C1y C     5.4201  -11.2253
            38  C1x C     4.7109   -9.9835
            39  C1a C     5.4166   -9.5662
            40  C1z C     9.0172   -9.1866
            41  C1x C     8.3218   -7.9345
            42  C1z C     4.7109  -11.6392
            43  C1x C     3.9906  -10.3940
            44  C1x C     9.7375   -8.7762
            45  C6a C     9.7341   -9.5972
            46  C1z C     9.0379   -7.5344
            47  C1y C     3.9906  -11.2253
            48  C4a C     4.9192  -12.4388
            49  C1a C     4.2866  -12.3554
            50  C1x C     9.7478   -7.9517
            51  O6a O    10.4467   -9.1797
            52  O6a O     9.7306  -10.4250
            53  C1a C     8.6205   -6.8107
            54  C1a C     9.2504   -6.7272
            55  O2a O     3.2669  -11.6427
            56  O4a O     5.3250  -13.1500
BOND        62
            1    12  15 1 #Down
            2    13  16 1
            3    14  17 1 #Up
            4    14  18 1
            5    16  19 1 #Up
            6    18  20 1 #Down
            7    19  21 1
            8    19  22 2
            9    16  18 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    2   5 1 #Down
            14    3   6 1
            15    4   7 1
            16    4   8 1 #Down
            17    6   9 1 #Down
            18    7  10 1 #Up
            19    6   7 1
            20   11  12 1
            21   11  13 1
            22   12  14 1
            23   23  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   25  31 1
            31   25  32 1
            32   26  33 1
            33   28  34 1
            34   28  35 2
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   34  40 1
            40   34  41 1
            41   37  42 1
            42   38  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   41  46 1
            46   42  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   44  50 1
            50   45  51 1
            51   45  52 2
            52   46  53 1
            53   46  54 1
            54   47  55 1 #Up
            55   32  35 1
            56   33  37 1
            57   36  40 1
            58   43  47 1
            59   46  50 1
            60   11  55 1 #Up
            61    1  17 1 #Up
            62   48  56 2


entry: C08953
name: --- - Hederagenin 3-O-arabinoside - Cauloside A
formula: C35H56O8
kcf:
ATOM        43
            1   C1y C     2.2000  -13.6583
            2   C1y C     2.1981  -14.4899
            3   O2x O     1.4854  -13.2410
            4   C1y C     1.4756  -14.9005
            5   O1a O     2.9157  -14.9089
            6   C1x C     0.7658  -13.6533
            7   C1y C     0.7610  -14.4831
            8   O1a O     1.4737  -15.7320
            9   O1a O     0.0414  -14.8955
            10  C1y C     5.7960  -11.5963
            11  C1z C     6.5098  -12.0136
            12  C1z C     5.0753  -12.0067
            13  C1x C     5.8029  -10.7688
            14  C1z C     7.2270  -11.6067
            15  C1x C     6.5098  -12.8412
            16  C1a C     6.5029  -11.1825
            17  C1y C     5.0719  -12.8343
            18  C1x C     4.3581  -11.5929
            19  C1a C     5.0684  -11.1757
            20  C2x C     6.5236  -10.3619
            21  C2y C     7.2374  -10.7825
            22  C1x C     7.9305  -12.0239
            23  C1a C     7.2202  -12.4308
            24  C1x C     5.7891  -13.2550
            25  C1z C     4.3581  -13.2515
            26  C1x C     3.6408  -12.0067
            27  C1y C     7.9512  -10.3757
            28  C1x C     8.6512  -11.6239
            29  C1y C     3.6408  -12.8343
            30  C1b C     4.5684  -14.0515
            31  C1a C     3.9408  -13.9688
            32  C1z C     8.6615  -10.7998
            33  C1x C     7.9684   -9.5515
            34  O2a O     2.9201  -13.2515
            35  C1x C     9.3788  -10.3963
            36  C6a C     9.3719  -11.2101
            37  C1z C     8.6822   -9.1515
            38  C1x C     9.3926   -9.5722
            39  O6a O    10.0891  -10.7929
            40  O6a O     9.3684  -12.0412
            41  C1a C     9.0926   -8.4308
            42  C1a C     8.2650   -8.4308
            43  O1a O     4.9750  -14.7625
BOND        48
            1     4   8 1 #Up
            2     7   9 1 #Up
            3     6   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     2   5 1 #Down
            8     3   6 1
            9     4   7 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 1 #Down
            23   15  24 1
            24   17  25 1
            25   18  26 1
            26   21  27 1
            27   22  28 1
            28   25  29 1
            29   25  30 1 #Down
            30   25  31 1 #Up
            31   27  32 1
            32   27  33 1
            33   29  34 1 #Up
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1
            37   35  38 1
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   37  42 1
            42   17  24 1
            43   20  21 2
            44   26  29 1
            45   28  32 1
            46   37  38 1
            47    1  34 1 #Up
            48   30  43 1


entry: C08954
name: --- - alpha-Hederin
formula: C41H66O12
kcf:
ATOM        53
            1   C1y C     2.1871  -12.4151
            2   C1y C     2.1998  -13.2406
            3   O2x O     1.4669  -12.0075
            4   O2a O     2.9201  -13.6483
            5   C1y C     1.4829  -13.6610
            6   C1x C     0.7547  -12.4265
            7   C1y C     2.9234  -14.4764
            8   C1y C     0.7628  -13.2533
            9   O1a O     1.4923  -14.4924
            10  C1y C     3.6448  -14.8887
            11  O2x O     2.2096  -14.8984
            12  O1a O     0.0489  -13.6753
            13  C1y C     3.6542  -15.7202
            14  O1a O     4.3648  -14.4701
            15  C1y C     2.2112  -15.7294
            16  C1y C     2.9343  -16.1389
            17  O1a O     4.3727  -16.1309
            18  C1a C     1.4960  -16.1468
            19  O1a O     2.9389  -16.9716
            20  C1z C     6.4976  -10.7716
            21  C1z C     7.2149  -10.3647
            22  C1y C     5.7838  -10.3543
            23  C1x C     6.4976  -11.5991
            24  C1a C     6.4873   -9.9371
            25  C2y C     7.2218   -9.5371
            26  C1x C     7.9183  -10.7819
            27  C1a C     7.2045  -11.1888
            28  C1z C     5.0631  -10.7647
            29  C1x C     5.7907   -9.5267
            30  C1x C     5.7769  -12.0129
            31  C1y C     7.9390   -9.1336
            32  C2x C     6.5114   -9.1164
            33  C1x C     8.6390  -10.3819
            34  C1y C     5.0597  -11.5922
            35  C1x C     4.3459  -10.3509
            36  C1a C     5.0562   -9.9336
            37  C1z C     8.6459   -9.5578
            38  C1x C     7.9493   -8.3095
            39  C1z C     4.3459  -12.0095
            40  C1x C     3.6252  -10.7647
            41  C1x C     9.3666   -9.1543
            42  C6a C     9.3597   -9.9681
            43  C1z C     8.6700   -7.9095
            44  C1y C     3.6252  -11.5922
            45  C1b C     4.5562  -12.8095
            46  C1a C     3.9252  -12.7267
            47  C1x C     9.3769   -8.3302
            48  O6a O    10.0769   -9.5509
            49  O6a O     9.3562  -10.7957
            50  C1a C     9.0804   -7.1888
            51  C1a C     8.2493   -7.1888
            52  O2a O     2.9080  -12.0095
            53  O1a O     4.9625  -13.5208
BOND        59
            1    13  17 1 #Down
            2    15  18 1 #Down
            3    16  19 1 #Up
            4     6   8 1
            5    15  16 1
            6     1   2 1
            7     1   3 1
            8     2   4 1 #Down
            9     2   5 1
            10    3   6 1
            11    7   4 1 #Up
            12    5   8 1
            13    5   9 1 #Up
            14    7  10 1
            15    7  11 1
            16    8  12 1 #Up
            17   10  13 1
            18   10  14 1 #Down
            19   11  15 1
            20   13  16 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   20  24 1 #Up
            25   21  25 1
            26   21  26 1
            27   21  27 1 #Down
            28   22  28 1
            29   22  29 1
            30   23  30 1
            31   25  31 1
            32   25  32 2
            33   26  33 1
            34   28  34 1
            35   28  35 1
            36   28  36 1 #Up
            37   31  37 1
            38   31  38 1
            39   34  39 1
            40   35  40 1
            41   37  41 1
            42   37  42 1 #Up
            43   38  43 1
            44   39  44 1
            45   39  45 1 #Down
            46   39  46 1 #Up
            47   41  47 1
            48   42  48 1
            49   42  49 2
            50   43  50 1
            51   43  51 1
            52   44  52 1 #Up
            53   29  32 1
            54   30  34 1
            55   33  37 1
            56   40  44 1
            57   43  47 1
            58    1  52 1 #Up
            59   45  53 1


entry: C08955
name: --- - beta-Hederin
formula: C41H66O11
kcf:
ATOM        52
            1   C1y C     2.9125  -13.2375
            2   C1y C     2.9333  -14.0658
            3   O2x O     2.1858  -12.8414
            4   O2a O     3.6613  -14.4666
            5   C1y C     2.2214  -14.4946
            6   C1x C     1.4803  -13.2658
            7   C1y C     3.6713  -15.2929
            8   C1y C     1.4965  -14.0954
            9   O1a O     2.2406  -15.3259
            10  C1y C     4.3994  -15.6937
            11  O2x O     2.9626  -15.7233
            12  O1a O     0.7876  -14.5258
            13  C1y C     4.4169  -16.5280
            14  O1a O     5.1125  -15.2696
            15  C1y C     2.9756  -16.5513
            16  C1y C     3.7019  -16.9551
            17  O1a O     5.1401  -16.9301
            18  C1a C     2.2667  -16.9817
            19  O1a O     3.7181  -17.7847
            20  C1z C     7.2198  -11.5914
            21  C1z C     7.9371  -11.1845
            22  C1y C     6.5060  -11.1741
            23  C1x C     7.2198  -12.4190
            24  C1a C     7.2129  -10.7603
            25  C2y C     7.9474  -10.3603
            26  C1x C     8.6405  -11.6017
            27  C1a C     7.9267  -12.0086
            28  C1z C     5.7853  -11.5845
            29  C1x C     6.5129  -10.3465
            30  C1x C     6.4991  -12.8328
            31  C1y C     8.6612   -9.9534
            32  C2x C     7.2336   -9.9362
            33  C1x C     9.3612  -11.2017
            34  C1y C     5.7819  -12.4121
            35  C1x C     5.0681  -11.1707
            36  C1a C     5.7784  -10.7534
            37  C1z C     9.3716  -10.3776
            38  C1x C     8.6716   -9.1293
            39  C1z C     5.0681  -12.8293
            40  C1x C     4.3509  -11.5845
            41  C1x C    10.0888   -9.9741
            42  C6a C    10.0819  -10.7879
            43  C1z C     9.3922   -8.7293
            44  C1y C     4.3509  -12.4121
            45  C1a C     4.6509  -13.5466
            46  C1a C     5.2784  -13.6293
            47  C1x C    10.1026   -9.1500
            48  O6a O    10.7991  -10.3707
            49  O6a O    10.0784  -11.6155
            50  C1a C     9.8026   -8.0086
            51  C1a C     8.9750   -8.0086
            52  O2a O     3.6302  -12.8293
BOND        58
            1    13  16 1
            2    13  17 1 #Down
            3    15  18 1 #Down
            4    16  19 1 #Up
            5     6   8 1
            6    15  16 1
            7     1   2 1
            8     1   3 1
            9     2   4 1 #Down
            10    2   5 1
            11    3   6 1
            12    7   4 1 #Up
            13    5   8 1
            14    5   9 1 #Up
            15    7  10 1
            16    7  11 1
            17    8  12 1 #Up
            18   10  13 1
            19   10  14 1 #Down
            20   11  15 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   20  24 1 #Up
            25   21  25 1
            26   21  26 1
            27   21  27 1 #Down
            28   22  28 1
            29   22  29 1
            30   23  30 1
            31   25  31 1
            32   25  32 2
            33   26  33 1
            34   28  34 1
            35   28  35 1
            36   28  36 1 #Up
            37   31  37 1
            38   31  38 1
            39   34  39 1
            40   35  40 1
            41   37  41 1
            42   37  42 1 #Up
            43   38  43 1
            44   39  44 1
            45   39  45 1
            46   39  46 1
            47   41  47 1
            48   42  48 1
            49   42  49 2
            50   43  50 1
            51   43  51 1
            52   44  52 1 #Up
            53   29  32 1
            54   30  34 1
            55   33  37 1
            56   40  44 1
            57   43  47 1
            58    1  52 1 #Up


entry: C08956
name: --- - Helianthoside A
formula: C53H86O21
kcf:
ATOM        74
            1   C1y C    11.4042  -18.9208
            2   C1y C    12.1287  -19.3366
            3   O2x O    10.6875  -19.3357
            4   C1y C    12.1269  -20.1642
            5   O1a O    12.8474  -18.9166
            6   C1y C    10.6884  -20.1615
            7   C1y C    11.4100  -20.5790
            8   O1a O    12.8434  -20.5731
            9   C1a C     9.9686  -20.5862
            10  O1a O    11.4074  -21.4067
            11  C1y C    14.9181  -14.2795
            12  O2x O    14.1916  -13.8892
            13  C1y C    14.9414  -15.1150
            14  C1y C    13.4911  -14.3223
            15  C1y C    14.2318  -15.5433
            16  O1a O    15.6679  -15.5055
            17  C1y C    13.5042  -15.1475
            18  C1b C    12.7599  -13.9333
            19  O1a O    14.2556  -16.3704
            20  O2a O    12.8023  -15.5760
            21  O2a O    12.7307  -13.1070
            22  C1y C    12.0890  -16.0108
            23  C1y C    12.0045  -12.7159
            24  C1y C    12.1052  -16.8378
            25  O2x O    11.3565  -15.6084
            26  C1y C    11.3062  -13.1464
            27  O2x O    11.9919  -11.8910
            28  C1y C    11.3949  -17.2742
            29  O1a O    12.8264  -17.2379
            30  C1y C    10.6516  -16.0353
            31  C1y C    10.5750  -12.7574
            32  O1a O    11.3271  -13.9720
            33  C1x C    11.2608  -11.4934
            34  O2a O    11.4098  -18.0965
            35  C1y C    10.6630  -16.8636
            36  C1a C     9.9273  -15.6335
            37  C1y C    10.5511  -11.9215
            38  O1a O     9.8701  -13.1842
            39  O1a O     9.9544  -17.2970
            40  O1a O     9.8230  -11.5342
            41  C2y C    19.9533  -11.4049
            42  C1z C    19.9422  -12.2295
            43  C1y C    20.6668  -11.0036
            44  C2x C    19.2398  -10.9856
            45  C1z C    19.2288  -12.6350
            46  C1x C    20.6523  -12.6454
            47  C1a C    19.9353  -13.0543
            48  C1z C    21.3768  -11.4304
            49  C1x C    20.6772  -10.1754
            50  C1x C    18.5263  -11.3980
            51  C1y C    18.5186  -12.2226
            52  C1x C    19.2288  -13.4632
            53  C1a C    19.2142  -11.7992
            54  C1y C    21.3658  -12.2475
            55  C1x C    22.0939  -11.0216
            56  C6a C    22.0904  -11.8351
            57  C1z C    21.3983   -9.7810
            58  C1z C    17.7906  -12.6316
            59  C1x C    18.5083  -13.8790
            60  O1a O    21.3624  -13.0799
            61  C1x C    22.1083  -10.1933
            62  O6a O    22.8039  -11.4159
            63  O6a O    22.0904  -12.6599
            64  C1a C    21.8107   -9.0599
            65  C1a C    20.9859   -9.0599
            66  C1y C    17.7906  -13.4563
            67  C1x C    17.0772  -12.2226
            68  C1a C    17.7906  -11.7992
            69  C1z C    17.0772  -13.8755
            70  C1x C    16.3602  -12.6316
            71  C1y C    16.3602  -13.4563
            72  C1a C    16.8589  -14.6754
            73  C1a C    17.2927  -14.6754
            74  O2a O    15.6398  -13.8755
BOND        82
            1    31  38 1 #Up
            2    35  39 1 #Up
            3    37  40 1 #Down
            4    15  17 1
            5    30  35 1
            6    33  37 1
            7     6   9 1 #Down
            8     7  10 1 #Up
            9     6   7 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    2   5 1 #Down
            14    3   6 1
            15    4   7 1
            16    4   8 1 #Down
            17   11  12 1
            18   11  13 1
            19   12  14 1
            20   13  15 1
            21   13  16 1 #Down
            22   14  17 1
            23   14  18 1 #Up
            24   15  19 1 #Up
            25   17  20 1 #Down
            26   18  21 1
            27   22  20 1 #Up
            28   23  21 1 #Up
            29   22  24 1
            30   22  25 1
            31   23  26 1
            32   23  27 1
            33   24  28 1
            34   24  29 1 #Down
            35   25  30 1
            36   26  31 1
            37   26  32 1 #Down
            38   27  33 1
            39   28  34 1 #Down
            40   28  35 1
            41   30  36 1 #Down
            42   31  37 1
            43   41  42 1
            44   41  43 1
            45   41  44 2
            46   42  45 1
            47   42  46 1
            48   42  47 1 #Down
            49   43  48 1
            50   43  49 1
            51   44  50 1
            52   45  51 1
            53   45  52 1
            54   45  53 1 #Up
            55   46  54 1
            56   48  55 1
            57   48  56 1 #Up
            58   49  57 1
            59   51  58 1
            60   52  59 1
            61   54  60 1 #Down
            62   55  61 1
            63   56  62 1
            64   56  63 2
            65   57  64 1
            66   57  65 1
            67   58  66 1
            68   58  67 1
            69   58  68 1 #Up
            70   66  69 1
            71   67  70 1
            72   69  71 1
            73   69  72 1
            74   69  73 1
            75   71  74 1 #Up
            76   48  54 1
            77   50  51 1
            78   57  61 1
            79   59  66 1
            80   70  71 1
            81   11  74 1 #Up
            82    1  34 1 #Up


entry: C08957
name: --- - Ilexolide A
formula: C35H54O7
kcf:
ATOM        42
            1   C1z C    19.5414  -12.9817
            2   C2y C    18.8345  -12.5576
            3   C1x C    19.5345  -13.8058
            4   C1x C    20.2621  -12.5782
            5   C6a C    20.2552  -13.3920
            6   C2y C    18.1138  -12.9610
            7   C2y C    18.8448  -11.7334
            8   C1x C    18.8138  -14.2058
            9   C1x C    20.2724  -11.7541
            10  O6a O    20.9724  -12.9748
            11  O6a O    20.2517  -14.2196
            12  C1z C    18.1035  -13.7886
            13  C2x C    17.4000  -12.5403
            14  C1y C    19.5655  -11.3334
            15  C1a C    18.1345  -11.3093
            16  C1z C    17.3897  -14.1955
            17  C1a C    18.0966  -14.6127
            18  C1x C    16.6828  -12.9506
            19  C1a C    19.5759  -10.5058
            20  C1y C    16.6759  -13.7782
            21  C1x C    17.3897  -15.0231
            22  C1a C    17.3793  -13.3610
            23  C1z C    15.9552  -14.1886
            24  C1x C    16.6690  -15.4369
            25  C1y C    15.9517  -15.0162
            26  C1x C    15.2414  -13.7748
            27  C1a C    15.9483  -13.3575
            28  C1z C    15.2414  -15.4334
            29  C1x C    14.5207  -14.1886
            30  C1y C    14.5207  -15.0162
            31  C1a C    14.8172  -16.1472
            32  C1a C    15.4517  -16.2334
            33  O2a O    13.8034  -15.4334
            34  C1y C    13.3828  -16.1472
            35  O2x O    12.6621  -15.7369
            36  C1y C    13.2103  -16.9541
            37  C1y C    12.0517  -16.2920
            38  C1y C    12.3897  -17.0472
            39  O1a O    13.6207  -17.6713
            40  C1b C    11.6310  -15.5679
            41  O1a O    11.7966  -17.6300
            42  O1a O    12.0414  -14.8472
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1 #Up
            19   16  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   28  32 1
            32   30  33 1 #Up
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   38  36 1
            38   36  39 1 #Down
            39   37  40 1 #Up
            40   38  41 1 #Up
            41   40  42 1
            42    8  12 1
            43    9  14 1
            44   18  20 1
            45   24  25 1
            46   29  30 1
            47   37  38 1


entry: C08958
name: --- - Lemmatoxin
formula: C48H78O18
kcf:
ATOM        66
            1   C1y C    14.1792  -18.0458
            2   O2x O    13.4621  -18.4491
            3   C1y C    14.8905  -18.4629
            4   C1y C    13.4548  -19.2724
            5   C1y C    14.8852  -19.2914
            6   O1a O    15.6082  -18.0601
            7   C1y C    14.1676  -19.6943
            8   C1b C    12.7303  -19.6888
            9   O1a O    15.5966  -19.7085
            10  O1a O    14.1591  -20.5265
            11  C1y C    14.8874  -15.1616
            12  C1y C    14.8918  -15.9924
            13  O2x O    14.1704  -14.7540
            14  C1y C    14.1760  -16.4004
            15  O1a O    15.6066  -16.4036
            16  C1y C    13.4583  -15.1680
            17  C1y C    13.4611  -15.9893
            18  O2a O    14.1841  -17.2247
            19  C1b C    12.7404  -14.7551
            20  O2a O    12.7473  -16.4007
            21  O1a O    12.7387  -13.9266
            22  C1y C    12.0429  -16.8231
            23  O2x O    11.3248  -16.4040
            24  C1y C    12.0407  -17.6484
            25  C1y C    10.6085  -16.8126
            26  C1y C    11.3177  -18.0608
            27  O1a O    12.7458  -18.0661
            28  C1y C    10.5991  -17.6420
            29  C1b C     9.8932  -16.4008
            30  O1a O    11.3017  -18.8860
            31  O1a O     9.8844  -18.0536
            32  O1a O     9.8928  -15.5684
            33  C1z C    19.1822  -13.5218
            34  C1z C    19.9020  -13.1105
            35  C1y C    18.4768  -13.1070
            36  C1x C    19.1822  -14.3466
            37  C1a C    19.1788  -12.6936
            38  C2y C    19.9089  -12.2892
            39  C1x C    20.6073  -13.5321
            40  C1a C    19.8909  -13.9393
            41  C1z C    17.7612  -13.5149
            42  C1x C    18.4837  -12.2789
            43  C1x C    18.4699  -14.7606
            44  C1y C    20.6246  -11.8862
            45  C2x C    19.2036  -11.8759
            46  C1x C    21.3230  -13.1319
            47  C1y C    17.7578  -14.3397
            48  C1x C    17.0490  -13.1036
            49  C1a C    17.7543  -12.6860
            50  C1z C    21.3299  -12.3106
            51  C1x C    20.6391  -11.0683
            52  C1z C    17.0490  -14.7530
            53  C1x C    16.3292  -13.5149
            54  C1x C    22.0539  -11.9110
            55  C6a C    22.0428  -12.7178
            56  C1z C    21.3513  -10.6681
            57  C1y C    16.3292  -14.3397
            58  C1a C    16.6204  -15.4701
            59  C1a C    17.2518  -15.5501
            60  C1x C    22.0642  -11.0821
            61  O6a O    22.7557  -12.3071
            62  O6a O    22.0393  -13.5425
            63  C1a C    21.7620   -9.9448
            64  C1a C    20.9372   -9.9448
            65  O2a O    15.6059  -14.7530
            66  O1a O    12.0166  -19.2749
BOND        73
            1     5   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     3   6 1 #Down
            7     4   7 1
            8     4   8 1 #Up
            9     5   9 1 #Up
            10    7  10 1 #Up
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   16  19 1 #Up
            19   17  20 1 #Down
            20   19  21 1
            21   22  20 1 #Up
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   25  28 1
            28   25  29 1 #Up
            29   26  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32   16  17 1
            33   26  28 1
            34   33  34 1
            35   33  35 1
            36   33  36 1
            37   33  37 1 #Up
            38   34  38 1
            39   34  39 1
            40   34  40 1 #Down
            41   35  41 1
            42   35  42 1
            43   36  43 1
            44   38  44 1
            45   38  45 2
            46   39  46 1
            47   41  47 1
            48   41  48 1
            49   41  49 1 #Up
            50   44  50 1
            51   44  51 1
            52   47  52 1
            53   48  53 1
            54   50  54 1
            55   50  55 1 #Up
            56   51  56 1
            57   52  57 1
            58   52  58 1
            59   52  59 1
            60   54  60 1
            61   55  61 1
            62   55  62 2
            63   56  63 1
            64   56  64 1
            65   57  65 1 #Up
            66   42  45 1
            67   43  47 1
            68   46  50 1
            69   53  57 1
            70   56  60 1
            71   11  65 1 #Up
            72    1  18 1 #Up
            73    8  66 1


entry: C08959
name: --- - Medicagenic acid 3-O-triglucoside
formula: C48H76O21
kcf:
ATOM        69
            1   C1y C     2.9750  -17.7083
            2   O2x O     2.2642  -18.1274
            3   C1y C     3.7009  -18.1154
            4   C1y C     2.2751  -18.9600
            5   C1y C     3.7065  -18.9470
            6   O1a O     4.4116  -17.6962
            7   C1b C     1.5644  -19.3792
            8   C1y C     2.9927  -19.3679
            9   O1a O     4.4255  -19.3492
            10  O2a O     0.8452  -18.9770
            11  C1y C     0.1362  -19.3991
            12  O2x O    -0.5848  -18.9853
            13  C1y C     0.1421  -20.2299
            14  C1y C    -1.3033  -19.4049
            15  C1y C    -0.5747  -20.6524
            16  O1a O     0.8596  -20.6377
            17  C1y C    -1.2978  -20.2366
            18  C1b C    -2.0276  -18.9939
            19  O1a O    -0.5679  -21.4794
            20  O1a O    -2.0006  -20.6551
            21  O1a O    -2.0267  -18.1664
            22  C1y C     3.6958  -14.8083
            23  C1y C     3.6979  -15.6435
            24  O2x O     2.9773  -14.4025
            25  C1y C     2.9822  -16.0565
            26  O1a O     4.4130  -16.0552
            27  C1y C     2.2631  -14.8212
            28  O2a O     2.9830  -16.8869
            29  C1y C     2.2671  -15.6447
            30  C1b C     1.5480  -14.4095
            31  O1a O     1.5451  -16.0630
            32  O1a O     1.5460  -13.5744
            33  C1z C     7.9913  -13.1677
            34  C1z C     8.7087  -12.7572
            35  C1y C     7.2814  -12.7503
            36  C1x C     7.9913  -13.9859
            37  C1a C     7.9844  -12.3322
            38  C2y C     8.7156  -11.9355
            39  C1x C     9.4152  -13.1746
            40  C1a C     8.6977  -13.5823
            41  C1z C     6.5603  -13.1573
            42  C1x C     7.2848  -11.9251
            43  C1x C     7.2703  -14.4040
            44  C1y C     9.4324  -11.5277
            45  C2x C     8.0051  -11.5139
            46  C1x C    10.1293  -12.7745
            47  C1y C     6.5569  -13.9824
            48  C1x C     5.8428  -12.7503
            49  C1a C     6.5535  -12.3288
            50  C1z C    10.1397  -11.9527
            51  C1x C     9.4428  -10.7102
            52  C1z C     5.8428  -14.4005
            53  C1y C     5.1294  -13.1573
            54  C1x C    10.8530  -11.5526
            55  C6a C    10.8427  -12.3674
            56  C1z C    10.1638  -10.3059
            57  C1y C     5.1294  -13.9824
            58  C6a C     6.0587  -15.1974
            59  C1a C     5.4254  -15.1139
            60  O1a O     4.4154  -12.7503
            61  C1x C    10.8634  -10.7275
            62  O6a O    11.5637  -11.9492
            63  O6a O    10.8392  -13.1926
            64  C1a C    10.5639   -9.5926
            65  C1a C     9.7388   -9.5926
            66  O2a O     4.4154  -14.4005
            67  O6a O     6.8874  -15.1974
            68  O6a O     5.8359  -15.9949
            69  O1a O     2.9875  -20.1917
BOND        76
            1    14  18 1 #Up
            2    15  19 1 #Up
            3    17  20 1 #Down
            4    18  21 1
            5     5   8 1
            6    15  17 1
            7     1   2 1
            8     1   3 1
            9     2   4 1
            10    3   5 1
            11    3   6 1 #Down
            12    4   7 1 #Up
            13    4   8 1
            14    5   9 1 #Up
            15    7  10 1
            16   11  10 1 #Up
            17   22  23 1
            18   22  24 1
            19   23  25 1
            20   23  26 1 #Down
            21   24  27 1
            22   25  28 1 #Up
            23   25  29 1
            24   27  30 1 #Up
            25   29  31 1 #Down
            26   30  32 1
            27   27  29 1
            28   11  12 1
            29   11  13 1
            30   12  14 1
            31   13  15 1
            32   13  16 1 #Down
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   33  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 1 #Down
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   38  44 1
            44   38  45 2
            45   39  46 1
            46   41  47 1
            47   41  48 1
            48   41  49 1 #Up
            49   44  50 1
            50   44  51 1
            51   47  52 1
            52   48  53 1
            53   50  54 1
            54   50  55 1 #Up
            55   51  56 1
            56   52  57 1
            57   52  58 1 #Down
            58   52  59 1 #Up
            59   53  60 1 #Up
            60   54  61 1
            61   55  62 1
            62   55  63 2
            63   56  64 1
            64   56  65 1
            65   57  66 1 #Up
            66   58  67 1
            67   58  68 2
            68   42  45 1
            69   43  47 1
            70   46  50 1
            71   53  57 1
            72   56  61 1
            73   22  66 1 #Up
            74    1  28 1 #Up
            75   14  17 1
            76    8  69 1 #Down


entry: C08960
name: --- - Musennin
formula: C51H82O21
kcf:
ATOM        72
            1   C1y C    13.3959  -14.2583
            2   C1y C    13.4163  -15.0896
            3   O2x O    12.6614  -13.8651
            4   O2a O    14.1404  -15.4858
            5   C1y C    12.7026  -15.5199
            6   C1x C    11.9594  -14.2971
            7   C1y C    14.1559  -16.3104
            8   C1y C    11.9754  -15.1220
            9   O1a O    12.7268  -16.3446
            10  C1y C    14.8864  -16.7179
            11  O2x O    13.4495  -16.7360
            12  O1a O    11.2681  -15.5551
            13  O2a O    15.5944  -16.2893
            14  C1y C    14.8972  -17.5439
            15  C1x C    13.4597  -17.5703
            16  C1y C    16.3122  -16.6898
            17  C1y C    14.1871  -17.9762
            18  O1a O    15.6227  -17.9448
            19  C1y C    17.0239  -16.2631
            20  O2x O    16.3284  -17.5147
            21  O1a O    14.1997  -18.7992
            22  C1y C    17.7523  -16.6656
            23  O1a O    17.0177  -15.4358
            24  C1x C    17.0485  -17.9253
            25  O2a O    18.4654  -16.2437
            26  C1y C    17.7621  -17.4950
            27  C1y C    19.1879  -16.6429
            28  O1a O    18.4876  -17.8959
            29  O2x O    19.1950  -17.4755
            30  C1y C    19.8979  -16.2192
            31  C1y C    19.9241  -17.8783
            32  C1y C    20.6180  -16.6298
            33  O1a O    19.8835  -15.3913
            34  C1y C    20.6275  -17.4510
            35  C1b C    19.9319  -18.7026
            36  O1a O    21.3334  -16.1965
            37  O1a O    21.3596  -17.8556
            38  O1a O    19.2189  -19.1246
            39  C1z C    18.4107  -12.2152
            40  C1z C    17.6930  -12.6172
            41  C2y C    18.4218  -11.3898
            42  C1x C    19.1214  -12.6276
            43  C1a C    18.4072  -13.0330
            44  C1y C    16.9822  -12.1972
            45  C1x C    17.6930  -13.4427
            46  C1a C    17.6895  -11.7842
            47  C1y C    19.1394  -10.9767
            48  C2x C    17.7110  -10.9622
            49  C1y C    19.8391  -12.2297
            50  C1z C    16.2645  -12.6096
            51  C1x C    16.9933  -11.3718
            52  C1x C    16.9788  -13.8626
            53  C1z C    19.8502  -11.4043
            54  C1x C    19.1498  -10.1623
            55  O1a O    19.8322  -13.0552
            56  C1y C    16.2611  -13.4427
            57  C1x C    15.5469  -12.1972
            58  C1a C    16.2611  -11.7807
            59  C1x C    20.5713  -10.9981
            60  C6a C    20.5644  -11.8166
            61  C1z C    19.8716   -9.7638
            62  C1z C    15.5469  -13.8515
            63  C1x C    14.8326  -12.6096
            64  C1x C    20.5782  -10.1803
            65  O6a O    21.2710  -11.3967
            66  O6a O    20.5568  -12.6420
            67  C1a C    20.2770   -9.0539
            68  C1a C    19.4516   -9.0539
            69  C1y C    14.8326  -13.4427
            70  C1a C    15.1304  -14.5657
            71  C1a C    15.7582  -14.6556
            72  O2a O    14.1150  -13.8515
BOND        80
            1    35  38 1
            2     6   8 1
            3    15  17 1
            4    24  26 1
            5    32  34 1
            6     1   2 1
            7     1   3 1
            8     2   4 1 #Down
            9     2   5 1
            10    3   6 1
            11    7   4 1 #Up
            12    5   8 1
            13    5   9 1 #Up
            14    7  10 1
            15    7  11 1
            16    8  12 1 #Up
            17   10  13 1 #Down
            18   10  14 1
            19   11  15 1
            20   16  13 1 #Up
            21   14  17 1
            22   14  18 1 #Up
            23   16  19 1
            24   16  20 1
            25   17  21 1 #Up
            26   19  22 1
            27   19  23 1 #Down
            28   20  24 1
            29   22  25 1 #Up
            30   22  26 1
            31   27  25 1 #Up
            32   26  28 1 #Up
            33   27  29 1
            34   27  30 1
            35   29  31 1
            36   30  32 1
            37   30  33 1 #Down
            38   31  34 1
            39   31  35 1 #Up
            40   32  36 1 #Up
            41   34  37 1 #Down
            42   39  40 1
            43   39  41 1
            44   39  42 1
            45   39  43 1 #Down
            46   40  44 1
            47   40  45 1
            48   40  46 1 #Up
            49   41  47 1
            50   41  48 2
            51   42  49 1
            52   44  50 1
            53   44  51 1
            54   45  52 1
            55   47  53 1
            56   47  54 1
            57   49  55 1 #Down
            58   50  56 1
            59   50  57 1
            60   50  58 1 #Up
            61   53  59 1
            62   53  60 1 #Up
            63   54  61 1
            64   56  62 1
            65   57  63 1
            66   59  64 1
            67   60  65 1
            68   60  66 2
            69   61  67 1
            70   61  68 1
            71   62  69 1
            72   62  70 1
            73   62  71 1
            74   69  72 1 #Up
            75   48  51 1
            76   49  53 1
            77   52  56 1
            78   61  64 1
            79   63  69 1
            80    1  72 1 #Up


entry: C08961
name: --- - Notoginsenoside R1
formula: C47H80O18
kcf:
ATOM        65
            1   C1y C    17.0291  -11.0417
            2   O2x O    17.7402  -10.6351
            3   C1y C    16.3216  -10.6240
            4   C1y C    17.7548   -9.8192
            5   C1y C    16.3291   -9.8037
            6   O1a O    15.6070  -11.0313
            7   C1y C    17.0437   -9.4034
            8   C1b C    18.4548   -9.4188
            9   O1a O    15.6216   -9.3922
            10  O1a O    17.0437   -8.5965
            11  C1y C    14.9123  -14.7093
            12  C1z C    15.6199  -15.1227
            13  C1z C    14.2088  -15.1193
            14  C1x C    14.9234  -13.8918
            15  C1z C    16.3241  -14.7231
            16  C1x C    15.6199  -15.9435
            17  C1a C    15.6130  -14.2985
            18  C1y C    14.1978  -15.9366
            19  C1x C    13.4936  -14.7093
            20  C1a C    14.1944  -14.2950
            21  C1y C    15.6268  -13.4887
            22  C1y C    16.3310  -13.9022
            23  C1x C    17.7317  -14.7341
            24  C1a C    16.3207  -15.5370
            25  C1y C    14.9088  -16.3543
            26  C1z C    13.4936  -16.3468
            27  C1x C    12.7791  -15.1193
            28  O1a O    15.6268  -12.6644
            29  C1y C    17.0420  -13.5025
            30  C1x C    17.7462  -13.9201
            31  O2a O    14.8985  -17.1676
            32  C1y C    12.7791  -15.9366
            33  C1a C    13.0802  -17.0543
            34  C1a C    13.6994  -17.1392
            35  C1d C    17.0386  -12.6892
            36  C1y C    14.8916  -17.9918
            37  O1a O    12.0757  -16.3468
            38  O2a O    17.0351  -11.8684
            39  C1b C    17.7393  -12.2784
            40  C1a C    16.3241  -12.2819
            41  C1y C    15.6130  -18.3916
            42  O2x O    14.1875  -18.4095
            43  C1b C    18.4539  -12.6858
            44  O2a O    16.3096  -17.9780
            45  C1y C    15.6165  -19.2124
            46  C1y C    14.1978  -19.2304
            47  C2b C    19.1614  -12.2715
            48  C1y C    17.0317  -18.3847
            49  C1y C    14.9123  -19.6335
            50  O1a O    16.3345  -19.6155
            51  C1b C    13.4936  -19.6439
            52  C2c C    19.8649  -12.6782
            53  C1y C    17.7393  -17.9815
            54  O2x O    17.0317  -19.2020
            55  O1a O    14.9234  -20.4578
            56  C1a C    20.5725  -12.2715
            57  C1a C    19.8614  -13.4990
            58  C1y C    18.4428  -18.3881
            59  C1x C    17.7393  -19.6086
            60  C1y C    18.4393  -19.2055
            61  O1a O    19.1504  -17.9815
            62  O1a O    19.1504  -19.6121
            63  O1a O    12.7762  -19.2367
            64  O1a O    19.1676   -9.8341
            65  O1a O    17.7418  -17.1565
BOND        71
            1     3   6 1 #Down
            2     4   7 1
            3     4   8 1 #Up
            4     5   9 1 #Up
            5     7  10 1 #Down
            6     5   7 1
            7     1   2 1
            8    11  12 1
            9    11  13 1
            10   11  14 1
            11   12  15 1
            12   12  16 1
            13   12  17 1 #Up
            14   13  18 1
            15   13  19 1
            16   13  20 1 #Up
            17   14  21 1
            18   15  22 1
            19   15  23 1
            20   15  24 1 #Down
            21   16  25 1
            22   18  26 1
            23   19  27 1
            24   21  28 1 #Up
            25   22  29 1
            26   23  30 1
            27   25  31 1 #Down
            28   26  32 1
            29   26  33 1
            30   26  34 1
            31   29  35 1
            32   36  31 1 #Up
            33   32  37 1 #Up
            34   35  38 1 #Up
            35   35  39 1
            36   35  40 1 #Down
            37   36  41 1
            38   36  42 1
            39   39  43 1
            40   41  44 1 #Down
            41   41  45 1
            42   42  46 1
            43   43  47 1
            44   48  44 1 #Up
            45   45  49 1
            46   45  50 1 #Up
            47   46  51 1 #Up
            48   47  52 2
            49   48  53 1
            50   48  54 1
            51   49  55 1 #Down
            52   52  56 1
            53   52  57 1
            54   53  58 1
            55   54  59 1
            56   58  60 1
            57   58  61 1 #Up
            58   60  62 1 #Down
            59   18  25 1
            60   21  22 1
            61   27  32 1
            62   29  30 1
            63   46  49 1
            64   59  60 1
            65    1   3 1
            66    1  38 1 #Up
            67    2   4 1
            68   51  63 1
            69    8  64 1
            70    3   5 1
            71   53  65 1 #Down


entry: C08962
name: --- - Olaxoside
formula: C48H76O18
kcf:
ATOM        66
            1   C1y C     2.1958  -14.4750
            2   O2x O     1.4671  -14.0816
            3   C1y C     2.2112  -15.3020
            4   C1y C     0.7647  -14.5093
            5   C1y C     1.5034  -15.7394
            6   O1a O     2.9396  -15.7032
            7   C1y C     0.7780  -15.3399
            8   C6a C     0.0308  -14.1178
            9   O1a O     1.5318  -16.5657
            10  O2a O     0.0710  -15.7690
            11  O6a O     0.0072  -13.2902
            12  O6a O    -0.6731  -14.5486
            13  C1y C    -0.6374  -16.1934
            14  C1y C    -0.6257  -17.0271
            15  O2x O    -1.3709  -15.7856
            16  C1y C    -1.3422  -17.4431
            17  O1a O     0.0950  -17.4279
            18  C1y C    -2.0816  -16.2213
            19  C1y C    -2.0693  -17.0467
            20  O1a O    -1.3243  -18.2727
            21  C1a C    -2.8001  -15.8091
            22  O1a O    -2.7692  -17.4556
            23  C1z C     8.6508  -11.6254
            24  C1y C     7.9372  -11.2020
            25  C1x C     8.6439  -12.4426
            26  C7a C     9.3642  -12.0302
            27  C1x C     9.3719  -11.2199
            28  C2y C     7.2203  -11.5999
            29  C1x C     7.9552  -10.3773
            30  C1x C     7.9193  -12.8514
            31  O7a O    10.0777  -11.6143
            32  O7a O     9.3573  -12.8659
            33  C1x C     9.3822  -10.3987
            34  C1z C     7.2134  -12.4246
            35  C2x C     6.5102  -11.1841
            36  C1z C     8.6763   -9.9794
            37  C1y C    10.7913  -12.0156
            38  C1z C     6.4922  -12.8370
            39  C1a C     7.2023  -13.2527
            40  C1x C     5.7967  -11.5895
            41  C1a C     8.2529   -9.2548
            42  C1a C     9.0887   -9.2548
            43  O2x O    10.7988  -12.8404
            44  C1y C    11.5089  -11.5999
            45  C1y C     5.7898  -12.4211
            46  C1x C     6.4922  -13.6616
            47  C1a C     6.4922  -12.0053
            48  C1y C    11.5158  -13.2603
            49  C1y C    12.2259  -12.0053
            50  O1a O    11.5089  -10.7717
            51  C1z C     5.0652  -12.8301
            52  C1x C     5.7822  -14.0706
            53  C1y C    12.2293  -12.8370
            54  C1b C    11.5193  -14.0885
            55  O1a O    12.9504  -11.5930
            56  C1y C     5.0652  -13.6582
            57  C1x C     4.3517  -12.4177
            58  C1a C     5.0617  -12.0018
            59  O1a O    12.9539  -13.2492
            60  C1z C     4.3517  -14.0706
            61  C1x C     3.6348  -12.8301
            62  C1y C     3.6348  -13.6582
            63  C1a C     4.5630  -14.8663
            64  C1a C     4.1328  -14.8663
            65  O2a O     2.9137  -14.0706
            66  O1a O    10.8065  -14.5040
BOND        73
            1    18  19 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     3   6 1 #Down
            7     4   7 1
            8     4   8 1 #Up
            9     5   9 1 #Up
            10    7  10 1 #Down
            11    8  11 1
            12    8  12 2
            13   13  10 1 #Up
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   14  17 1 #Down
            18   15  18 1
            19   16  19 1
            20   16  20 1 #Down
            21   18  21 1 #Down
            22   19  22 1 #Up
            23   23  24 1
            24   23  25 1
            25   23  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   28  34 1
            34   28  35 2
            35   29  36 1
            36   37  31 1 #Up
            37   34  38 1
            38   34  39 1 #Down
            39   35  40 1
            40   36  41 1
            41   36  42 1
            42   37  43 1
            43   37  44 1
            44   38  45 1
            45   38  46 1
            46   38  47 1 #Up
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Down
            50   45  51 1
            51   46  52 1
            52   48  53 1
            53   48  54 1 #Up
            54   49  55 1 #Up
            55   51  56 1
            56   51  57 1
            57   51  58 1 #Up
            58   53  59 1 #Down
            59   56  60 1
            60   57  61 1
            61   60  62 1
            62   60  63 1
            63   60  64 1
            64   62  65 1 #Up
            65   30  34 1
            66   33  36 1
            67   40  45 1
            68   49  53 1
            69   52  56 1
            70   61  62 1
            71    1  65 1 #Up
            72    5   7 1
            73   54  66 1


entry: C08963
name: --- - Oleanoglycotoxin-A
formula: C48H78O18
kcf:
ATOM        66
            1   C1y C    12.0208  -15.7000
            2   O2x O    11.2928  -15.3020
            3   C1y C    12.0376  -16.5280
            4   C1y C    10.5797  -15.7288
            5   C1y C    11.3316  -16.9666
            6   O1a O    12.7639  -16.9231
            7   C1y C    10.6018  -16.5655
            8   C1b C     9.8582  -15.3349
            9   O1a O    11.3484  -17.7945
            10  O1a O     9.8924  -16.9983
            11  O1a O     9.8414  -14.5070
            12  C1y C    14.8805  -14.0164
            13  C1y C    14.8919  -14.8431
            14  O2x O    14.1510  -13.6112
            15  C1y C    14.1762  -15.2740
            16  O2a O    15.6197  -15.2513
            17  C1y C    13.4436  -14.0347
            18  C1y C    13.4484  -14.8657
            19  O1a O    14.1888  -16.1054
            20  C1y C    15.6310  -16.0781
            21  C1b C    12.7153  -13.6342
            22  O2a O    12.7392  -15.2923
            23  O2x O    14.9054  -16.4915
            24  C1y C    16.3429  -16.4932
            25  O1a O    12.7074  -12.8015
            26  C1y C    14.9086  -17.3255
            27  C1y C    16.3466  -17.3195
            28  O1a O    17.0629  -16.0687
            29  C1y C    15.6301  -17.7380
            30  C1b C    14.1922  -17.7439
            31  O1a O    17.0663  -17.7351
            32  O1a O    15.6350  -18.5690
            33  C1z C    19.1885  -12.3645
            34  C1z C    19.9057  -11.9576
            35  C1y C    18.4678  -11.9473
            36  C1x C    19.1885  -13.1956
            37  C1a C    19.1781  -11.5335
            38  C2y C    19.9126  -11.1335
            39  C1x C    20.6126  -12.3818
            40  C1a C    19.8988  -12.7818
            41  C1z C    17.7505  -12.3576
            42  C1x C    18.4747  -11.1232
            43  C1x C    18.4643  -13.6094
            44  C1y C    20.6333  -10.7301
            45  C2x C    19.1988  -10.7128
            46  C1x C    21.3367  -11.9783
            47  C1y C    17.7505  -13.1921
            48  C1x C    17.0333  -11.9473
            49  C1a C    17.7471  -11.5301
            50  C1z C    21.3436  -11.1507
            51  C1x C    20.6436   -9.9059
            52  C1z C    17.0333  -13.6059
            53  C1x C    16.3161  -12.3576
            54  C1x C    22.0574  -10.7473
            55  C6a C    22.0505  -11.5645
            56  C1z C    21.3643   -9.5059
            57  C1y C    16.3161  -13.1921
            58  C1a C    16.6126  -14.3232
            59  C1a C    17.2471  -14.4094
            60  C1x C    22.0747   -9.9232
            61  O6a O    22.7712  -11.1473
            62  O6a O    22.0471  -12.3956
            63  C1a C    21.7712   -8.7783
            64  C1a C    20.9436   -8.7783
            65  O2a O    15.5988  -13.6094
            66  O1a O    13.4757  -17.3350
BOND        73
            1     5   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     3   6 1 #Down
            7     4   7 1
            8     4   8 1 #Up
            9     5   9 1 #Up
            10    7  10 1 #Down
            11   12  13 1
            12   12  14 1
            13   13  15 1
            14   13  16 1 #Down
            15   14  17 1
            16   15  18 1
            17   15  19 1 #Up
            18   20  16 1 #Up
            19   17  21 1 #Up
            20   18  22 1 #Down
            21   20  23 1
            22   20  24 1
            23   21  25 1
            24   23  26 1
            25   24  27 1
            26   24  28 1 #Down
            27   26  29 1
            28   26  30 1 #Up
            29   27  31 1 #Up
            30   29  32 1 #Down
            31   17  18 1
            32   27  29 1
            33    8  11 1
            34   33  34 1
            35   33  35 1
            36   33  36 1
            37   33  37 1 #Up
            38   34  38 1
            39   34  39 1
            40   34  40 1 #Down
            41   35  41 1
            42   35  42 1
            43   36  43 1
            44   38  44 1
            45   38  45 2
            46   39  46 1
            47   41  47 1
            48   41  48 1
            49   41  49 1 #Up
            50   44  50 1
            51   44  51 1
            52   47  52 1
            53   48  53 1
            54   50  54 1
            55   50  55 1 #Up
            56   51  56 1
            57   52  57 1
            58   52  58 1
            59   52  59 1
            60   54  60 1
            61   55  61 1
            62   55  62 2
            63   56  63 1
            64   56  64 1
            65   57  65 1 #Up
            66   42  45 1
            67   43  47 1
            68   46  50 1
            69   53  57 1
            70   56  60 1
            71   12  65 1 #Up
            72    1  22 1 #Up
            73   30  66 1


entry: C08964
name: --- - Oleanoic acid 3-O-glucuronide
formula: C36H56O9
kcf:
ATOM        45
            1   C1y C     2.2000  -14.4792
            2   O2x O     1.4712  -14.0872
            3   C1y C     2.2243  -15.3087
            4   C1y C     0.7636  -14.5230
            5   C1y C     1.5197  -15.7460
            6   O1a O     2.9548  -15.6976
            7   C1y C     0.7909  -15.3541
            8   C6a C     0.0347  -14.1310
            9   O1a O     1.5457  -16.5724
            10  O1a O     0.0833  -15.7898
            11  O6a O     0.0104  -13.3016
            12  O6a O    -0.6699  -14.5684
            13  C1z C     6.5060  -12.8397
            14  C1z C     7.2233  -12.4259
            15  C1y C     5.7922  -12.4190
            16  C1x C     6.5060  -13.6672
            17  C1a C     6.4991  -12.0086
            18  C2y C     7.2336  -11.6017
            19  C1x C     7.9302  -12.8500
            20  C1a C     7.2164  -13.2534
            21  C1z C     5.0750  -12.8328
            22  C1x C     5.7991  -11.5914
            23  C1x C     5.7853  -14.0776
            24  C1y C     7.9509  -11.2017
            25  C2x C     6.5198  -11.1845
            26  C1x C     8.6474  -12.4431
            27  C1y C     5.0681  -13.6603
            28  C1x C     4.3578  -12.4155
            29  C1a C     5.0647  -12.0017
            30  C1z C     8.6578  -11.6224
            31  C1x C     7.9647  -10.3776
            32  C1z C     4.3578  -14.0741
            33  C1x C     3.6371  -12.8328
            34  C1x C     9.3784  -11.2224
            35  C6a C     9.3716  -12.0362
            36  C1z C     8.6819   -9.9741
            37  C1y C     3.6371  -13.6603
            38  C1a C     3.9371  -14.7914
            39  C1a C     4.5647  -14.8741
            40  C1x C     9.3888  -10.3983
            41  O6a O    10.0853  -11.6155
            42  O6a O     9.3647  -12.8638
            43  C1a C     9.0922   -9.2534
            44  C1a C     8.2612   -9.2534
            45  O2a O     2.9198  -14.0741
BOND        50
            1     8  11 1
            2     8  12 2
            3     5   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     3   6 1 #Down
            9     4   7 1
            10    4   8 1 #Up
            11    5   9 1 #Up
            12    7  10 1 #Down
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   21  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   24  30 1
            30   24  31 1
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   36  44 1
            44   37  45 1 #Up
            45   22  25 1
            46   23  27 1
            47   26  30 1
            48   33  37 1
            49   36  40 1
            50    1  45 1 #Up


entry: C08965
name: --- - Pfaffic acid
formula: C29H44O3
kcf:
ATOM        32
            1   C1z C     1.8310    0.8241
            2   C1y C     1.1621    1.2207
            3   C1y C     1.8207    0.0414
            4   C1x C     2.5207    1.2034
            5   C6a C     1.8310    1.6138
            6   C2y C     0.4828    0.8414
            7   C1x C     1.3621    0.4655
            8   C1z C     3.1793    0.0172
            9   C1x C     1.1448   -0.3379
            10  C1x C     3.1931    0.8000
            11  O6a O     2.5035    2.0103
            12  O6a O     1.1448    2.0000
            13  C1z C     0.4724    0.0586
            14  C2x C    -0.1931    1.2379
            15  C1a C     3.9069   -0.2759
            16  C1z C    -0.2069   -0.3276
            17  C1a C     0.4621   -0.7207
            18  C1x C    -0.8759    0.8517
            19  C1y C    -0.8828    0.0690
            20  C1x C    -0.2069   -1.1103
            21  C1a C    -0.2172    0.4586
            22  C1z C    -1.5621   -0.3207
            23  C1x C    -0.8862   -1.5035
            24  C1y C    -1.5655   -1.1069
            25  C1x C    -2.2414    0.0724
            26  C1a C    -1.5690    0.4621
            27  C1z C    -2.2414   -1.5000
            28  C1x C    -2.9241   -0.3207
            29  C1y C    -2.9241   -1.1069
            30  C1a C    -2.0448   -2.2586
            31  C1a C    -2.9207   -1.8862
            32  O1a O    -3.6069   -1.5000
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1
            31   29  32 1 #Up
            32    8   7 1 #Down
            33    8  10 1
            34    9  13 1
            35   18  19 1
            36   23  24 1
            37   28  29 1


entry: C08966
name: --- - Pfaffoside A
formula: C40H60O13
kcf:
ATOM        53
            1   C1y C    14.1875  -15.3916
            2   C1y C    14.8937  -15.7820
            3   O2x O    13.5005  -15.8077
            4   C1y C    14.9085  -16.5821
            5   O1a O    15.5777  -15.3641
            6   C1x C    13.5183  -16.6095
            7   C1y C    14.2215  -16.9982
            8   O1a O    15.6087  -16.9691
            9   O1a O    14.2393  -17.7999
            10  C1y C    13.4833  -13.3791
            11  C1y C    13.4937  -14.1811
            12  O2x O    12.7852  -12.9885
            13  O2a O    14.1936  -14.5686
            14  C1y C    12.8074  -14.5894
            15  C1y C    12.0973  -13.4000
            16  C1y C    12.1075  -14.2018
            17  O1a O    12.8177  -15.3913
            18  C6a C    11.3991  -13.0094
            19  O1a O    11.4213  -14.6102
            20  O6a O    11.3841  -12.2088
            21  O6a O    10.7082  -13.4191
            22  C1z C    19.8302  -10.7946
            23  C1y C    19.1474  -10.3912
            24  C1y C    19.8164  -11.5946
            25  C1x C    20.5267  -10.4119
            26  C6a C    19.8267   -9.9946
            27  C2y C    18.4509  -10.7808
            28  C1x C    19.3509  -11.1636
            29  C1z C    21.1957  -11.6153
            30  C1x C    19.1267  -11.9843
            31  C1x C    21.2095  -10.8222
            32  O6a O    20.5164   -9.5912
            33  O6a O    19.1302   -9.6015
            34  C1z C    18.4405  -11.5774
            35  C2x C    17.7647  -10.3739
            36  C1a C    21.9405  -11.9119
            37  C1z C    17.7509  -11.9739
            38  C1a C    18.4336  -12.3739
            39  C1x C    17.0681  -10.7705
            40  C1y C    17.0612  -11.5705
            41  C1x C    17.7509  -12.7739
            42  C1a C    17.7405  -11.1705
            43  C1z C    16.3647  -11.9670
            44  C1x C    17.0543  -13.1705
            45  C1y C    16.3612  -12.7670
            46  C1x C    15.6750  -11.5670
            47  C1a C    16.3578  -11.1670
            48  C1z C    15.6750  -13.1670
            49  C1x C    14.9784  -11.9670
            50  C1y C    14.9784  -12.7670
            51  C1a C    15.8784  -13.9360
            52  C1a C    15.4612  -13.9360
            53  O2a O    14.2853  -13.1670
BOND        60
            1    11  14 1
            2    12  15 1
            3    14  16 1
            4    14  17 1 #Up
            5    15  18 1 #Up
            6    16  19 1 #Down
            7    18  20 1
            8    18  21 2
            9    15  16 1
            10    1   3 1
            11    2   4 1
            12    2   5 1 #Down
            13    3   6 1
            14    4   7 1
            15    4   8 1 #Up
            16    7   9 1 #Down
            17    6   7 1
            18    1   2 1
            19   10  11 1
            20   10  12 1
            21   11  13 1 #Down
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 2
            33   27  34 1
            34   27  35 2
            35   29  36 1
            36   34  37 1
            37   34  38 1 #Down
            38   35  39 1
            39   37  40 1
            40   37  41 1
            41   37  42 1 #Up
            42   40  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1 #Up
            47   45  48 1
            48   46  49 1
            49   48  50 1
            50   48  51 1
            51   48  52 1
            52   50  53 1 #Up
            53   29  28 1 #Down
            54   29  31 1
            55   30  34 1
            56   39  40 1
            57   44  45 1
            58   49  50 1
            59   10  53 1 #Up
            60    1  13 1 #Up


entry: C08967
name: --- - Phaseoloside D
formula: C65H104O31
kcf:
ATOM        96
            1   O2a O    18.1762  -19.6706
            2   C1y C    18.1953  -20.4877
            3   C1y C    17.4870  -20.9202
            4   O2x O    18.9168  -20.8880
            5   C1y C    17.5034  -21.7485
            6   O1a O    16.7587  -20.5203
            7   C1y C    18.9369  -21.7238
            8   C1y C    18.2248  -22.1488
            9   O1a O    16.7870  -22.1738
            10  C1a C    19.6579  -22.1130
            11  O1a O    18.2405  -22.9662
            12  C1y C    18.1250  -17.1875
            13  C1y C    18.8413  -16.7623
            14  O2x O    18.1413  -18.0160
            15  O2a O    18.8286  -15.9372
            16  C1y C    19.5662  -17.1624
            17  C1y C    18.8666  -18.4236
            18  C1y C    19.5415  -15.5121
            19  C1y C    19.5749  -17.9911
            20  O1a O    20.2748  -16.7333
            21  C1b C    18.8825  -19.2444
            22  O2x O    20.2661  -15.9046
            23  C1y C    19.5178  -14.6875
            24  O1a O    20.2998  -18.3912
            25  C1y C    20.9776  -15.4685
            26  C1y C    20.2191  -14.2520
            27  O1a O    18.7866  -14.2988
            28  C1y C    20.9503  -14.6407
            29  C1b C    21.7024  -15.8651
            30  O1a O    20.1950  -13.4197
            31  O1a O    21.6516  -14.2051
            32  C1y C    13.1209  -15.0958
            33  C1y C    13.8424  -15.5034
            34  O2x O    12.4043  -15.5042
            35  O2a O    14.5656  -15.0913
            36  C1y C    13.8383  -16.3324
            37  C1x C    12.4118  -16.3313
            38  C1y C    15.2793  -15.5073
            39  C1y C    13.1338  -16.7466
            40  O1a O    14.5624  -16.7514
            41  O2x O    15.2638  -16.3389
            42  C1y C    16.0005  -15.1003
            43  O1a O    13.1244  -17.5747
            44  C1y C    15.9792  -16.7579
            45  C1y C    16.7120  -15.5264
            46  O1a O    16.0168  -14.2771
            47  C1y C    16.7040  -16.3488
            48  C1b C    15.9733  -17.5839
            49  O1a O    17.4302  -15.1211
            50  O2a O    17.4148  -16.7752
            51  O1a O    15.2509  -18.0044
            52  C1y C    13.8000  -12.1917
            53  C1y C    13.8134  -13.0263
            54  O2x O    13.0715  -11.7978
            55  C1y C    13.1020  -13.4431
            56  O1a O    14.5404  -13.4231
            57  C1y C    12.3646  -12.2221
            58  O2a O    13.1267  -14.2714
            59  C1y C    12.3780  -13.0480
            60  C6a C    11.6427  -11.8234
            61  O1a O    11.6779  -13.4759
            62  O6a O    11.6213  -10.9889
            63  O6a O    10.9291  -12.2525
            64  C1y C    17.3858  -10.1268
            65  C1z C    18.0972  -10.5409
            66  C1z C    16.6710  -10.5375
            67  C1x C    17.3892   -9.3022
            68  C1z C    18.8078  -10.1379
            69  C1x C    18.0972  -11.3656
            70  C1a C    18.0895   -9.7128
            71  C1y C    16.6676  -11.3656
            72  C1x C    15.9562  -10.1268
            73  C1a C    16.6676   -9.7094
            74  C2x C    18.1116   -8.8915
            75  C2y C    18.8189   -9.3132
            76  C2x C    19.5226  -10.5596
            77  C1a C    18.8078  -10.9626
            78  C1x C    17.3748  -11.7839
            79  C1z C    15.9562  -11.7839
            80  C1x C    15.2345  -10.5375
            81  C1y C    19.5371   -8.9102
            82  C2x C    20.2374  -10.1525
            83  C1y C    15.2345  -11.3656
            84  C1b C    16.1967  -12.5327
            85  C1a C    15.5310  -12.4911
            86  C1z C    20.2408   -9.3277
            87  C1x C    19.5447   -8.0889
            88  O2a O    14.5197  -11.7839
            89  C1x C    20.9632   -8.9323
            90  C1a C    20.2374   -8.5030
            91  C1z C    20.2740   -7.6859
            92  C1x C    20.9702   -8.1076
            93  C1a C    20.6736   -6.9711
            94  C1a C    20.0542   -6.8867
            95  O1a O    21.6959  -16.6875
            96  O1a O    16.9458  -13.0709
BOND        106
            1     3   6 1 #Up
            2     4   7 1
            3     5   8 1
            4     5   9 1 #Up
            5     7  10 1 #Up
            6     8  11 1 #Down
            7     7   8 1
            8     2   1 1 #Down
            9     2   3 1
            10    2   4 1
            11    3   5 1
            12   44  47 1
            13   44  48 1 #Up
            14   45  49 1 #Up
            15   47  50 1 #Up
            16   48  51 1
            17   37  39 1
            18   45  47 1
            19   26  30 1 #Up
            20   28  31 1 #Up
            21   17  19 1
            22   52  53 1
            23   52  54 1
            24   53  55 1
            25   53  56 1 #Down
            26   54  57 1
            27   55  58 1 #Up
            28   55  59 1
            29   57  60 1 #Up
            30   59  61 1 #Down
            31   60  62 1
            32   60  63 2
            33   57  59 1
            34   26  28 1
            35   12  13 1
            36   12  14 1
            37   13  15 1 #Down
            38   13  16 1
            39   14  17 1
            40   18  15 1 #Up
            41   16  19 1
            42   16  20 1 #Up
            43   17  21 1 #Up
            44   18  22 1
            45   18  23 1
            46   19  24 1 #Down
            47   22  25 1
            48   23  26 1
            49   23  27 1 #Down
            50   25  28 1
            51   25  29 1 #Up
            52   32  33 1
            53   32  34 1
            54   33  35 1 #Down
            55   33  36 1
            56   34  37 1
            57   38  35 1 #Up
            58   36  39 1
            59   36  40 1 #Up
            60   38  41 1
            61   38  42 1
            62   39  43 1 #Up
            63   41  44 1
            64   42  45 1
            65   64  65 1
            66   64  66 1
            67   64  67 1
            68   65  68 1
            69   65  69 1
            70   65  70 1 #Up
            71   66  71 1
            72   66  72 1
            73   66  73 1 #Up
            74   67  74 1
            75   68  75 1
            76   68  76 1
            77   68  77 1 #Down
            78   69  78 1
            79   71  79 1
            80   72  80 1
            81   75  81 1
            82   76  82 2
            83   79  83 1
            84   79  84 1 #Up
            85   79  85 1 #Down
            86   81  86 1
            87   81  87 1
            88   83  88 1 #Up
            89   86  89 1
            90   86  90 1 #Up
            91   87  91 1
            92   89  92 1
            93   91  93 1
            94   91  94 1
            95   71  78 1
            96   74  75 2
            97   80  83 1
            98   82  86 1
            99   91  92 1
            100  52  88 1 #Up
            101  32  58 1 #Up
            102  12  50 1 #Up
            103  42  46 1 #Down
            104  29  95 1
            105  84  96 1
            106  21   1 1


entry: C08968
name: --- - Phytolaccoside B
formula: C36H56O11
kcf:
ATOM        47
            1   C1y C     2.0916  -14.0791
            2   C1y C     2.0896  -14.9042
            3   O2x O     1.3720  -13.6635
            4   C1y C     1.3768  -15.3188
            5   O1a O     2.8092  -15.3197
            6   C1x C     0.6515  -14.0777
            7   C1y C     0.6554  -14.9062
            8   O1a O     1.3730  -16.1469
            9   O1a O    -0.0621  -15.3221
            10  C1z C     7.1083  -12.0294
            11  C2y C     7.1186  -11.2053
            12  C1z C     6.3980  -12.4398
            13  C1x C     7.8186  -12.4536
            14  C1a C     7.1014  -12.8536
            15  C1y C     7.8393  -10.8018
            16  C2x C     6.4083  -10.7880
            17  C1y C     5.6842  -12.0191
            18  C1x C     6.3980  -13.2674
            19  C1a C     6.3876  -11.6087
            20  C1x C     8.5393  -12.0467
            21  C1z C     8.5462  -11.2225
            22  C1x C     7.8497   -9.9811
            23  C1x C     5.6911  -11.1915
            24  C1z C     4.9635  -12.4329
            25  C1x C     5.6773  -13.6777
            26  C1x C     9.2669  -10.8225
            27  C6a C     9.2600  -11.6363
            28  C1z C     8.5704   -9.5742
            29  C1y C     4.9600  -13.2639
            30  C1x C     4.2462  -12.0156
            31  C1a C     4.9566  -11.6053
            32  C1x C     9.2773   -9.9984
            33  O6a O     9.9773  -11.2156
            34  O6a O     9.2566  -12.4674
            35  C1z C     4.2462  -13.6743
            36  C1y C     3.5255  -12.4329
            37  C1y C     3.5255  -13.2639
            38  C1b C     4.4566  -14.4743
            39  C1a C     3.8221  -14.3915
            40  O1a O     2.8083  -12.0156
            41  O2a O     2.8083  -13.6743
            42  C7a C     8.9750   -8.8541
            43  C1a C     8.1500   -8.8541
            44  O7a O     8.7583   -8.0541
            45  O7a O     9.8000   -8.8541
            46  C1a C    10.2083   -9.5666
            47  O1a O     4.8625  -15.1833
BOND        52
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6    10  11 1
            7    10  12 1
            8    10  13 1
            9    10  14 1 #Down
            10   11  15 1
            11   11  16 2
            12   12  17 1
            13   12  18 1
            14   12  19 1 #Up
            15   13  20 1
            16   15  21 1
            17   15  22 1
            18   16  23 1
            19   17  24 1
            20   18  25 1
            21   21  26 1
            22   21  27 1 #Up
            23   22  28 1
            24   24  29 1
            25   24  30 1
            26   24  31 1 #Up
            27   26  32 1
            28   27  33 1
            29   27  34 2
            30   29  35 1
            31   30  36 1
            32   35  37 1
            33   35  38 1 #Down
            34   35  39 1 #Up
            35   36  40 1 #Up
            36   37  41 1 #Up
            37   17  23 1
            38   20  21 1
            39   25  29 1
            40   28  32 1
            41   36  37 1
            42    1  41 1 #Up
            43    4   7 1
            44   28  42 1 #Up
            45    4   8 1 #Up
            46   28  43 1 #Down
            47    7   9 1 #Down
            48   42  44 2
            49    6   7 1
            50   42  45 1
            51   45  46 1
            52   38  47 1


entry: C08969
name: --- - Pittoside A
formula: C41H68O13
kcf:
ATOM        54
            1   C1y C    12.0167  -16.4958
            2   C1y C    12.0069  -17.3268
            3   O2x O    11.3009  -16.0701
            4   C1y C    11.2813  -17.7321
            5   O1a O    12.7163  -17.7482
            6   C1x C    10.5788  -16.4814
            7   C1y C    10.5733  -17.3060
            8   O1a O    11.2698  -18.5601
            9   O1a O     9.8495  -17.7143
            10  C1y C    14.8834  -14.8375
            11  C1y C    14.8861  -15.6673
            12  O2x O    14.1650  -14.4266
            13  C1y C    14.1720  -16.0831
            14  O1a O    15.6062  -16.0752
            15  C1y C    13.4463  -14.8438
            16  C1y C    13.4536  -15.6722
            17  O1a O    14.1734  -16.9082
            18  C1a C    12.7279  -14.4329
            19  O2a O    12.7349  -16.0895
            20  C1z C    19.8998  -12.7902
            21  C2y C    19.9136  -11.9661
            22  C1z C    19.1894  -13.2005
            23  C1y C    20.6136  -13.2109
            24  C1a C    19.8929  -13.6143
            25  C1y C    20.6308  -11.5661
            26  C2x C    19.2032  -11.5523
            27  C1y C    18.4791  -12.7833
            28  C1x C    19.1894  -14.0281
            29  C1a C    19.1825  -12.3695
            30  C1x C    21.3308  -12.8074
            31  O1a O    20.6067  -14.0385
            32  C1z C    21.3412  -11.9833
            33  C1x C    20.6412  -10.7419
            34  C1x C    18.4860  -11.9557
            35  C1z C    17.7584  -13.1936
            36  C1x C    18.4722  -14.4385
            37  C1y C    22.0619  -11.5833
            38  C1b C    22.0515  -12.3971
            39  C1z C    21.3618  -10.3385
            40  C1y C    17.7550  -14.0212
            41  C1x C    17.0446  -12.7799
            42  C1a C    17.7515  -12.3661
            43  C1y C    22.0722  -10.7626
            44  O1a O    22.7687  -11.9936
            45  O1a O    22.0481  -13.2247
            46  C1a C    20.9446   -9.6178
            47  C1a C    21.7722   -9.6178
            48  C1z C    17.0446  -14.4350
            49  C1x C    16.3239  -13.1936
            50  O1a O    22.7791  -10.3385
            51  C1y C    16.3239  -14.0212
            52  C1a C    16.8205  -15.2350
            53  C1a C    17.2515  -15.2350
            54  O2a O    15.6032  -14.4316
BOND        60
            1    13  17 1 #Down
            2    15  18 1 #Down
            3    16  19 1 #Up
            4    15  16 1
            5     6   7 1
            6     1   2 1
            7     1   3 1
            8     2   4 1
            9     2   5 1 #Down
            10    3   6 1
            11    4   7 1
            12    4   8 1 #Up
            13    7   9 1 #Up
            14   10  11 1
            15   10  12 1
            16   11  13 1
            17   11  14 1 #Down
            18   12  15 1
            19   13  16 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1
            30   23  31 1 #Down
            31   25  32 1
            32   25  33 1
            33   26  34 1
            34   27  35 1
            35   28  36 1
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   35  40 1
            40   35  41 1
            41   35  42 1 #Up
            42   37  43 1
            43   37  44 1 #Down
            44   38  45 1
            45   39  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   43  50 1 #Up
            50   48  51 1
            51   48  52 1
            52   48  53 1
            53   51  54 1 #Up
            54   27  34 1
            55   30  32 1
            56   36  40 1
            57   39  43 1
            58   49  51 1
            59   10  54 1 #Up
            60    1  19 1 #Up


entry: C08970
name: --- - Primulasaponin
formula: C54H90O22
kcf:
ATOM        76
            1   O2a O    11.6584  -15.7223
            2   C1y C    10.9518  -15.3032
            3   O2x O    10.9792  -14.4691
            4   C1y C    10.2180  -15.6898
            5   C1y C    10.2734  -14.0300
            6   C1y C     9.5127  -15.2456
            7   O1a O    10.1885  -16.5204
            8   C1y C     9.5459  -14.4210
            9   C1b C    10.3078  -13.2085
            10  O1a O     8.7884  -15.6387
            11  O1a O     8.8425  -13.9795
            12  O1a O    11.0389  -12.8262
            13  C1y C    13.8167  -16.9584
            14  O2x O    13.1027  -16.5474
            15  C1y C    13.8154  -17.7900
            16  C1y C    12.3792  -16.9598
            17  C1y C    13.0982  -18.2069
            18  O1a O    14.5331  -18.1992
            19  C1b C    11.6605  -16.5473
            20  C1y C    12.3793  -17.7867
            21  O1a O    13.1022  -19.0395
            22  O1a O    11.6637  -18.2065
            23  C1y C    16.6792  -15.3001
            24  C1y C    16.6871  -16.1293
            25  O2x O    15.9577  -14.8912
            26  C1y C    15.9623  -16.5480
            27  O2a O    17.4039  -16.5393
            28  C1y C    15.2427  -15.3068
            29  C1y C    15.2455  -16.1378
            30  O1a O    15.9701  -17.3772
            31  C1y C    17.4075  -17.3621
            32  C1b C    14.5276  -14.8936
            33  O2a O    14.5352  -16.5521
            34  C1y C    18.1149  -17.7955
            35  O2x O    16.6814  -17.7762
            36  O1a O    14.5227  -14.0662
            37  C1y C    18.1043  -18.6220
            38  O1a O    18.8394  -17.3925
            39  C1y C    16.6628  -18.6029
            40  C1y C    17.3787  -19.0284
            41  O1a O    18.8189  -19.0428
            42  C1a C    15.9428  -18.9996
            43  O1a O    17.3652  -19.8532
            44  C1z C    20.9795  -13.6571
            45  C1z C    21.6901  -13.2493
            46  C1y C    20.2647  -13.2390
            47  C1x C    20.9795  -14.4830
            48  C1a C    20.9692  -12.8243
            49  C2y C    21.7004  -12.4269
            50  C1x C    22.4050  -13.6640
            51  C1a C    21.6866  -14.0718
            52  C1z C    19.5472  -13.6502
            53  C1x C    20.2681  -12.4131
            54  C1x C    20.2543  -14.9011
            55  C1y C    22.4256  -12.0226
            56  C2x C    20.9933  -12.0088
            57  C1y C    23.1224  -13.2673
            58  C1y C    19.5437  -14.4795
            59  C1x C    18.8296  -13.2356
            60  C1a C    19.5368  -12.8209
            61  C1z C    23.1328  -12.4449
            62  C1x C    22.4325  -11.1968
            63  O1a O    23.8296  -13.6820
            64  C1z C    18.8296  -14.8942
            65  C1x C    18.1149  -13.6502
            66  C1x C    23.8545  -12.0406
            67  C1b C    23.8400  -12.8561
            68  C1z C    23.1535  -10.8001
            69  C1y C    18.1149  -14.4795
            70  C1a C    18.6060  -15.6959
            71  C1a C    19.0421  -15.6959
            72  C1x C    23.8614  -11.2182
            73  O1a O    24.5547  -12.4373
            74  C1a C    23.5578  -10.0749
            75  C1a C    22.9306   -9.9949
            76  O2a O    17.3973  -14.8942
BOND        84
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    9  12 1
            12    6   8 1
            13   32  36 1
            14   34  37 1
            15   34  38 1 #Down
            16   35  39 1
            17   37  40 1
            18   37  41 1 #Down
            19   39  42 1 #Down
            20   40  43 1 #Up
            21   28  29 1
            22   39  40 1
            23   17  20 1
            24   13  14 1
            25   13  15 1
            26   14  16 1
            27   15  17 1
            28   15  18 1 #Down
            29   16  19 1 #Up
            30   16  20 1
            31   17  21 1 #Up
            32   20  22 1 #Up
            33   23  24 1
            34   23  25 1
            35   24  26 1
            36   24  27 1 #Down
            37   25  28 1
            38   26  29 1
            39   26  30 1 #Up
            40   31  27 1 #Up
            41   28  32 1 #Up
            42   29  33 1 #Up
            43   31  34 1
            44   31  35 1
            45   44  45 1
            46   44  46 1
            47   44  47 1
            48   44  48 1 #Up
            49   45  49 1
            50   45  50 1
            51   45  51 1 #Down
            52   46  52 1
            53   46  53 1
            54   47  54 1
            55   49  55 1
            56   49  56 2
            57   50  57 1
            58   52  58 1
            59   52  59 1
            60   52  60 1 #Up
            61   55  61 1
            62   55  62 1
            63   57  63 1 #Down
            64   58  64 1
            65   59  65 1
            66   61  66 1
            67   61  67 1 #Up
            68   62  68 1
            69   64  69 1
            70   64  70 1
            71   64  71 1
            72   66  72 1
            73   67  73 1
            74   68  74 1
            75   68  75 1
            76   69  76 1 #Up
            77   53  56 1
            78   54  58 1
            79   57  61 1
            80   65  69 1
            81   68  72 1
            82   23  76 1 #Up
            83   13  33 1 #Up
            84   19   1 1


entry: C08971
name: --- - Propapyriogenin A2
formula: C30H44O5
kcf:
ATOM        35
            1   C1z C    -0.2828   -0.6517
            2   C1z C     0.4345   -0.2414
            3   C1y C    -0.9966   -0.2310
            4   C1x C    -0.2828   -1.4793
            5   C1a C    -0.2931    0.1793
            6   C2y C     0.4448    0.5862
            7   C1x C     1.1414   -0.6621
            8   C1a C     0.4241   -1.0655
            9   C1z C    -1.7172   -0.6448
            10  C1y C    -0.9897    0.5966
            11  C1x C    -1.0035   -1.8897
            12  C1y C     1.1621    0.9862
            13  C2x C    -0.2690    1.0035
            14  C1x C     1.8586   -0.2586
            15  C1y C    -1.7207   -1.4724
            16  C1x C    -2.4345   -0.2276
            17  C1a C    -1.7241    0.1862
            18  O1a O    -1.7138    1.0103
            19  C1z C     1.8655    0.5655
            20  C1x C     1.1759    1.8103
            21  C1z C    -2.4345   -1.8862
            22  C1x C    -3.1552   -0.6448
            23  C1x C     2.5862    0.9655
            24  C6a C     2.5793    0.1517
            25  C1z C     1.8897    2.2138
            26  C5x C    -3.1552   -1.4724
            27  C1a C    -2.8552   -2.6034
            28  C1a C    -2.2241   -2.6862
            29  C5x C     2.5966    1.7897
            30  O6a O     3.2966    0.5724
            31  O6a O     2.5759   -0.6793
            32  C1a C     2.3000    2.9345
            33  C1a C     1.4724    2.9345
            34  O5x O    -3.8724   -1.8862
            35  O5x O     3.3207    2.1966
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 1 #Down
            18   12  19 1
            19   12  20 1
            20   15  21 1
            21   16  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   25  32 1
            32   25  33 1
            33   26  34 2
            34   29  35 2
            35   10  13 1
            36   11  15 1
            37   14  19 1
            38   22  26 1
            39   25  29 1


entry: C08972
name: --- - Quillaic acid
formula: C30H46O5
kcf:
ATOM        35
            1   C1z C     7.3734  -11.2783
            2   C1y C     6.6665  -10.8542
            3   C1y C     7.3665  -12.1025
            4   C1x C     8.0941  -10.8749
            5   C6a C     8.0872  -11.6887
            6   C2y C     5.9458  -11.2611
            7   C1x C     6.6768  -10.0335
            8   C1x C     6.6458  -12.5059
            9   O1a O     7.3596  -12.9301
            10  C1x C     8.1044  -10.0507
            11  C1z C     5.9355  -12.0852
            12  C2x C     5.2320  -10.8404
            13  C1z C     7.3975   -9.6335
            14  C1z C     5.2182  -12.4921
            15  C1a C     5.9286  -12.9094
            16  C1x C     4.5148  -11.2508
            17  C1a C     7.8044   -8.9094
            18  C1a C     7.1803   -8.8266
            19  C1y C     4.5079  -12.0749
            20  C1x C     5.2182  -13.3197
            21  C1a C     5.2113  -11.6611
            22  C1z C     3.7872  -12.4852
            23  C1x C     4.5010  -13.7335
            24  C1y C     3.7837  -13.3163
            25  C1x C     3.0734  -12.0749
            26  C1a C     3.7803  -11.6576
            27  C1z C     3.0734  -13.7301
            28  C1x C     2.3527  -12.4852
            29  C1y C     2.3527  -13.3163
            30  C4a C     3.2837  -14.5301
            31  C1a C     2.6492  -14.4473
            32  O1a O     1.6355  -13.7335
            33  O6a O     8.7958  -11.2708
            34  O6a O     8.0792  -12.5125
            35  O4a O     3.6917  -15.2417
BOND        39
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1
            5     3   8 1
            6     3   9 1 #Down
            7     4  10 1
            8     6  11 1
            9     6  12 2
            10    7  13 1
            11   11  14 1
            12   11  15 1 #Down
            13   12  16 1
            14   13  17 1
            15   13  18 1
            16   14  19 1
            17   14  20 1
            18   14  21 1 #Up
            19   19  22 1
            20   20  23 1
            21   22  24 1
            22   22  25 1
            23   22  26 1 #Up
            24   24  27 1
            25   25  28 1
            26   27  29 1
            27   27  30 1 #Down
            28   27  31 1 #Up
            29   29  32 1 #Up
            30    8  11 1
            31   10  13 1
            32   16  19 1
            33   23  24 1
            34   28  29 1
            35    5  33 1
            36    1   2 1
            37    5  34 2
            38    1   3 1
            39   30  35 2


entry: C08973
name: --- - Rotundioside B
formula: C54H87O26S
kcf:
ATOM        81
            1   O2a O    20.7123  -17.7410
            2   C1y C    20.7155  -18.5666
            3   O2x O    20.0036  -18.9839
            4   C1y C    21.4308  -18.9894
            5   C1y C    19.9957  -19.8095
            6   C1y C    21.4306  -19.8184
            7   O1a O    22.1540  -18.5755
            8   C1y C    20.7075  -20.2246
            9   C1b C    19.2836  -20.2234
            10  O1a O    22.1535  -20.2301
            11  O1a O    20.7073  -21.0578
            12  O1a O    18.5573  -19.8116
            13  C1y C    18.5709  -11.5416
            14  O2x O    18.5706  -12.3707
            15  C1y C    19.2905  -11.1209
            16  C1y C    19.2859  -12.7865
            17  C1y C    20.0127  -11.5395
            18  O1a O    19.2908  -10.2953
            19  C1b C    19.2891  -13.6122
            20  C1y C    20.0090  -12.3727
            21  O1a O    20.7289  -11.1298
            22  O2a O    18.5736  -14.0260
            23  O1a O    20.7318  -12.7844
            24  C1y C    18.5657  -14.8516
            25  C1y C    19.2810  -15.2668
            26  O2x O    17.8426  -15.2654
            27  O2a O    20.0006  -14.8564
            28  C1y C    19.2807  -16.0924
            29  C1y C    17.8423  -16.0911
            30  C1y C    20.7124  -15.2612
            31  C1y C    18.5611  -16.5172
            32  O1a O    20.0035  -16.5117
            33  C1b C    17.1226  -16.5083
            34  O2x O    20.7122  -16.0869
            35  C1y C    21.4355  -14.8509
            36  O1a O    18.5643  -17.3429
            37  O1a O    16.4074  -16.0966
            38  C1y C    21.4385  -16.5061
            39  C1y C    22.1473  -15.2592
            40  O1a O    21.4323  -14.0218
            41  C1b C    21.4307  -17.3352
            42  C1y C    22.1429  -16.0923
            43  O1a O    22.8704  -14.8529
            44  O1a O    22.8624  -16.5075
            45  C1z C    16.4341  -11.1336
            46  C1y C    15.7308  -10.7080
            47  C1x C    16.4265  -11.9592
            48  C1x C    17.1512  -10.7294
            49  C2y C    15.0137  -11.1191
            50  C1x C    15.7418   -9.8893
            51  C1x C    15.7128  -12.3592
            52  C1x C    17.1657   -9.9073
            53  C1z C    15.0026  -11.9446
            54  C2x C    14.2993  -10.6970
            55  C1z C    16.4555   -9.4859
            56  C1z C    14.2890  -12.3481
            57  C1a C    14.9916  -12.7668
            58  C1x C    13.5822  -11.1045
            59  C1a C    16.0409   -8.7825
            60  C1a C    16.8666   -8.7825
            61  C1y C    13.5711  -11.9336
            62  C1x C    14.2890  -13.1737
            63  C1a C    14.2745  -11.5156
            64  C1z C    12.8499  -12.3412
            65  C1x C    13.5642  -13.5924
            66  C1y C    12.8464  -13.1668
            67  C1x C    12.1362  -11.9267
            68  C1a C    12.8395  -11.5156
            69  C1z C    12.1362  -13.5847
            70  C1x C    11.4115  -12.3412
            71  C1y C    11.4115  -13.1668
            72  C1a C    11.7149  -14.3026
            73  C1a C    12.3421  -14.3889
            74  O2a O    10.6944  -13.5847
            75  S4a S     9.8612  -13.5847
            76  O3c O     9.0435  -13.5813
            77  O3c O     9.8578  -12.7592
            78  O0  O     9.8578  -14.4179 #-
            79  C7a C    17.1459  -11.5458
            80  O7a O    17.8584  -11.1333
            81  O7a O    17.1458  -12.3708
BOND        89
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1 #Down
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 1 #Up
            9     8  11 1 #Down
            10    9  12 1
            11    6   8 1
            12    2   1 1 #Up
            13   17  20 1
            14   29  31 1
            15   39  42 1
            16   13  14 1
            17   13  15 1
            18   14  16 1
            19   15  17 1
            20   15  18 1 #Down
            21   16  19 1 #Up
            22   16  20 1
            23   17  21 1 #Up
            24   19  22 1
            25   20  23 1 #Down
            26   24  22 1 #Up
            27   24  25 1
            28   24  26 1
            29   25  27 1 #Down
            30   25  28 1
            31   26  29 1
            32   30  27 1 #Up
            33   28  31 1
            34   28  32 1 #Up
            35   29  33 1 #Up
            36   30  34 1
            37   30  35 1
            38   31  36 1 #Down
            39   33  37 1
            40   34  38 1
            41   35  39 1
            42   35  40 1 #Down
            43   38  41 1 #Up
            44   38  42 1
            45   39  43 1 #Up
            46   42  44 1 #Down
            47   45  46 1
            48   45  47 1
            49   45  48 1
            50   46  49 1
            51   46  50 1
            52   47  51 1
            53   48  52 1
            54   49  53 1
            55   49  54 2
            56   50  55 1
            57   53  56 1
            58   53  57 1 #Down
            59   54  58 1
            60   55  59 1
            61   55  60 1
            62   56  61 1
            63   56  62 1
            64   56  63 1 #Up
            65   61  64 1
            66   62  65 1
            67   64  66 1
            68   64  67 1
            69   64  68 1 #Up
            70   66  69 1
            71   67  70 1
            72   69  71 1
            73   69  72 1
            74   69  73 1
            75   71  74 1 #Up
            76   74  75 1
            77   75  76 2
            78   75  77 2
            79   75  78 1
            80   51  53 1
            81   52  55 1
            82   58  61 1
            83   65  66 1
            84   70  71 1
            85   45  79 1 #Up
            86   79  80 1
            87   13  80 1 #Up
            88   79  81 2
            89   41   1 1


entry: C08974
name: --- - Sainfuran
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C    -0.9828   -0.2862
            2   C8y C    -0.9793    0.5414
            3   O2x O    -0.1966   -0.5448
            4   C8x C    -1.6897   -0.6966
            5   C8x C    -0.1897    0.7931
            6   C8x C    -1.6897    0.9552
            7   C8y C     0.2931    0.1241
            8   C8y C    -2.4069   -0.2828
            9   C8y C    -2.4069    0.5414
            10  C8y C     1.1172    0.1207
            11  O2a O    -3.1207   -0.6966
            12  O1a O    -3.1207    0.9552
            13  C8y C     1.5241   -0.5966
            14  C8x C     1.5276    0.8310
            15  C1a C    -3.8345   -0.2828
            16  C8x C     2.3483   -0.6000
            17  O1a O     1.1069   -1.3103
            18  C8x C     2.3552    0.8276
            19  C8y C     2.7621    0.1103
            20  O2a O     3.5897    0.1069
            21  C1a C     3.9966   -0.6069
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21    5   7 2
            22    8   9 1
            23   18  19 1


entry: C08975
name: --- - Saikosaponin A
formula: C42H68O13
kcf:
ATOM        55
            1   C1y C     3.2584  -12.3916
            2   C1y C     3.2798  -13.2182
            3   O2x O     2.5347  -11.9973
            4   C1y C     2.5792  -13.6474
            5   O1a O     4.0052  -13.6094
            6   C1y C     1.8324  -12.4296
            7   O2a O     2.5976  -14.4723
            8   C1y C     1.8508  -13.2544
            9   C1a C     1.1057  -12.0336
            10  C1y C     1.8923  -14.9027
            11  O1a O     1.1502  -13.6836
            12  O2x O     1.1687  -14.5084
            13  C1y C     1.9138  -15.7293
            14  C1y C     0.4634  -14.9391
            15  C1y C     1.2136  -16.1505
            16  O1a O     2.6391  -16.1206
            17  C1y C     0.4892  -15.7575
            18  C1b C    -0.2603  -14.5447
            19  O1a O     1.2363  -16.9748
            20  O1a O    -0.2155  -16.1871
            21  O1a O    -0.2834  -13.7213
            22  C1z C     8.2711   -9.5280
            23  C1y C     8.9849   -9.1280
            24  C1z C     8.2608  -10.3487
            25  O2x O     8.4815   -8.7280
            26  C2x C     7.5608   -9.1108
            27  C1z C     9.6884   -9.5453
            28  C1x C     8.9953   -8.3073
            29  C1z C     7.5470  -10.7556
            30  C1x C     8.9642  -10.7694
            31  C1a C     8.2504  -11.1694
            32  C1x C     9.4677   -8.7453
            33  C2x C     6.8435   -9.5177
            34  C1y C     9.6815  -10.3659
            35  C1x C    10.4056   -9.1487
            36  C1z C     9.7125   -7.9073
            37  C1y C     6.8366  -10.3384
            38  C1x C     7.5470  -11.5797
            39  C1a C     7.5401   -9.9280
            40  O1a O    10.3918  -10.7866
            41  C1x C    10.4160   -8.3280
            42  C1a C     9.2918   -7.1901
            43  C1a C    10.1194   -7.1901
            44  C1z C     6.1228  -10.7487
            45  C1x C     6.8297  -11.9901
            46  C1y C     6.1194  -11.5728
            47  C1x C     5.4091  -10.3384
            48  C1a C     6.1160   -9.9246
            49  C1z C     5.4091  -11.9866
            50  C1x C     4.6918  -10.7487
            51  C1y C     4.6918  -11.5728
            52  C1b C     5.6194  -12.7832
            53  C1a C     4.9884  -12.7004
            54  O2a O     3.9780  -11.9866
            55  O1a O     6.0250  -13.4917
BOND        62
            1    13  15 1
            2    13  16 1 #Down
            3    14  17 1
            4    14  18 1 #Up
            5    15  19 1 #Up
            6    17  20 1 #Down
            7    18  21 1
            8     6   8 1
            9    15  17 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    2   5 1 #Down
            14    3   6 1
            15    4   7 1 #Up
            16    4   8 1
            17    6   9 1 #Up
            18   10   7 1 #Up
            19    8  11 1 #Up
            20   10  12 1
            21   10  13 1
            22   12  14 1
            23   22  23 1
            24   22  24 1
            25   22  25 1 #Up
            26   22  26 1
            27   23  27 1
            28   23  28 1
            29   24  29 1
            30   24  30 1
            31   24  31 1 #Down
            32   25  32 1
            33   26  33 2
            34   27  34 1
            35   27  35 1
            36   28  36 1
            37   29  37 1
            38   29  38 1
            39   29  39 1 #Up
            40   34  40 1 #Up
            41   35  41 1
            42   36  42 1
            43   36  43 1
            44   37  44 1
            45   38  45 1
            46   44  46 1
            47   44  47 1
            48   44  48 1 #Up
            49   46  49 1
            50   47  50 1
            51   49  51 1
            52   49  52 1 #Down
            53   49  53 1 #Up
            54   51  54 1 #Up
            55   27  32 1 #Up
            56   30  34 1
            57   33  37 1
            58   36  41 1
            59   45  46 1
            60   50  51 1
            61    1  54 1 #Up
            62   52  55 1


entry: C08976
name: --- - Saikosaponin BK1
formula: C48H78O17
kcf:
ATOM        65
            1   O2a O    13.0404  -14.6558
            2   C1y C    12.3229  -14.2427
            3   O2x O    12.3128  -13.4076
            4   C1y C    11.5918  -14.6546
            5   C1y C    11.5955  -12.9944
            6   C1y C    10.8773  -14.2432
            7   O1a O    11.6039  -15.4860
            8   C1y C    10.8786  -13.4108
            9   C1b C    11.5911  -12.1716
            10  O1a O    10.1644  -14.6610
            11  O1a O    10.1672  -13.0010
            12  O1a O    12.3016  -11.7595
            13  C1y C    15.2042  -15.8875
            14  O2x O    14.4838  -15.4726
            15  C1y C    15.2000  -16.7182
            16  C1y C    13.7622  -15.8902
            17  C1y C    14.4860  -17.1363
            18  O1a O    15.9204  -17.1332
            19  C1y C    13.7657  -16.7215
            20  C1b C    13.0447  -15.4770
            21  O1a O    14.4874  -17.9575
            22  O2a O    13.0461  -17.1354
            23  C1y C    12.3275  -17.5547
            24  C1y C    12.3186  -18.3866
            25  O2x O    11.6093  -17.1291
            26  C1y C    11.5944  -18.7948
            27  O1a O    13.0295  -18.8040
            28  C1y C    10.8835  -17.5401
            29  C1y C    10.8775  -18.3738
            30  O1a O    11.5899  -19.6191
            31  C1a C    10.1772  -17.1215
            32  O1a O    10.1744  -18.7733
            33  C1z C    20.3129  -14.0334
            34  C2y C    20.3233  -13.2089
            35  C1z C    19.5996  -14.4439
            36  C1x C    21.0221  -14.4542
            37  C1a C    20.2984  -14.8578
            38  C2y C    21.0359  -12.8054
            39  C2x C    19.6099  -12.7916
            40  C1y C    18.8828  -14.0231
            41  C1x C    19.5996  -15.2718
            42  C1a C    19.5927  -13.6125
            43  C1y C    21.7424  -14.0506
            44  C1z C    21.7492  -13.2262
            45  C1x C    21.0539  -11.9809
            46  C2x C    18.8897  -13.1951
            47  C1z C    18.1702  -14.4370
            48  C1x C    18.8759  -15.6822
            49  O1a O    22.4523  -14.4645
            50  C1x C    22.4695  -12.8226
            51  C1b C    22.4661  -13.6401
            52  C1z C    21.7699  -11.5774
            53  C1y C    18.1633  -15.2683
            54  C1x C    17.4464  -14.0196
            55  C1a C    18.1598  -13.6091
            56  C1x C    22.4833  -12.0016
            57  O1a O    23.1753  -13.2193
            58  C1a C    22.1805  -10.8537
            59  C1a C    21.3526  -10.8537
            60  C1z C    17.4464  -15.6788
            61  C1x C    16.7262  -14.4370
            62  C1y C    16.7262  -15.2683
            63  C1a C    17.0290  -16.3914
            64  C1a C    17.6547  -16.4749
            65  O2a O    16.0059  -15.6788
BOND        72
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     4   7 1 #Down
            5     5   8 1
            6     5   9 1 #Up
            7     6  10 1 #Up
            8     8  11 1 #Down
            9     9  12 1
            10    6   8 1
            11    2   1 1 #Up
            12    2   3 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   23  22 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   25  28 1
            28   26  29 1
            29   26  30 1 #Down
            30   28  31 1 #Down
            31   29  32 1 #Up
            32   17  19 1
            33   28  29 1
            34   33  34 1
            35   33  35 1
            36   33  36 1
            37   33  37 1 #Down
            38   34  38 2
            39   34  39 1
            40   35  40 1
            41   35  41 1
            42   35  42 1 #Up
            43   36  43 1
            44   38  44 1
            45   38  45 1
            46   39  46 2
            47   40  47 1
            48   41  48 1
            49   43  49 1 #Down
            50   44  50 1
            51   44  51 1 #Up
            52   45  52 1
            53   47  53 1
            54   47  54 1
            55   47  55 1 #Up
            56   50  56 1
            57   51  57 1
            58   52  58 1
            59   52  59 1
            60   53  60 1
            61   54  61 1
            62   60  62 1
            63   60  63 1
            64   60  64 1
            65   62  65 1 #Up
            66   40  46 1
            67   43  44 1
            68   48  53 1
            69   52  56 1
            70   61  62 1
            71   13  65 1 #Up
            72   20   1 1


entry: C08977
name: --- - Saponoside D
formula: C87H138O49
kcf:
ATOM        136
            1   C1y C    22.0459   -7.0458
            2   O2x O    22.7689   -6.6474
            3   C1y C    21.3263   -6.6218
            4   C1y C    22.7844   -5.8236
            5   C1y C    21.3522   -5.7956
            6   O1a O    20.6119   -7.0207
            7   C1y C    22.0788   -5.3953
            8   C1b C    23.5004   -5.4256
            9   O1a O    20.6412   -5.3680
            10  O1a O    22.0844   -4.5652
            11  C1y C    10.6084  -20.3375
            12  C1y C    11.3219  -20.7688
            13  O2x O     9.8871  -20.7471
            14  C1y C    11.3084  -21.5921
            15  O1a O    12.0469  -20.3700
            16  C1x C     9.8689  -21.5763
            17  C1y C    10.5811  -21.9979
            18  O1a O    12.0180  -22.0207
            19  O1a O    10.5648  -22.8235
            20  C1y C    10.5975  -17.0293
            21  C1y C    11.3180  -17.4401
            22  O2x O     9.8877  -17.4465
            23  C1y C    11.3216  -18.2680
            24  O2a O    12.0265  -17.0182
            25  C1x C     9.8915  -18.2657
            26  C1y C    10.6065  -18.6819
            27  O1a O    12.0405  -18.6776
            28  C1y C    12.7491  -17.4254
            29  O2a O    10.6148  -19.5172
            30  O2x O    12.7556  -18.2636
            31  C1y C    13.4701  -16.9969
            32  C1y C    13.4782  -18.6667
            33  C1y C    14.1851  -17.4174
            34  O1a O    13.4560  -16.1719
            35  C1y C    14.1934  -18.2527
            36  C1b C    13.4864  -19.5019
            37  O1a O    14.9044  -16.9992
            38  O1a O    14.9201  -18.6557
            39  C1y C    11.3084  -14.1250
            40  C1y C    11.3166  -14.9602
            41  O2x O    10.5829  -13.7073
            42  C1y C    10.5977  -15.3808
            43  O1a O    12.0354  -15.3699
            44  C1y C     9.8752  -14.1434
            45  C1y C     9.8788  -14.9711
            46  O2a O    10.6059  -16.2161
            47  C6a C     9.1459  -13.7323
            48  O2a O     9.1617  -15.3888
            49  O6a O     9.1347  -12.8953
            50  O6a O     8.4333  -14.1543
            51  C1y C     8.4424  -15.8070
            52  C1y C     8.4610  -16.6394
            53  O2x O     7.7039  -15.4121
            54  C1y C     7.7529  -17.0702
            55  O1a O     9.1953  -17.0292
            56  C1y C     6.9981  -15.8404
            57  C1y C     7.0198  -16.6745
            58  O1a O     7.7753  -17.8960
            59  C1a C     6.2701  -15.4469
            60  O1a O     6.3124  -17.1098
            61  C1z C    17.7620  -11.2663
            62  C1y C    17.0534  -10.8428
            63  C1x C    17.7509  -12.0917
            64  C7a C    18.4746  -11.6793
            65  C1x C    18.4822  -10.8650
            66  C2y C    16.3332  -11.2552
            67  C1x C    17.0645  -10.0139
            68  C1x C    17.0348  -12.4930
            69  O7a O    19.1907  -11.2628
            70  O7a O    18.4711  -12.5074
            71  C1x C    18.4899  -10.0402
            72  C1z C    16.3297  -12.0764
            73  C2x C    15.6171  -10.8276
            74  C1z C    17.7848   -9.6161
            75  C1y C    19.9151  -11.6717
            76  C1z C    15.6137  -12.4853
            77  C1a C    16.3145  -12.8977
            78  C1x C    14.9011  -11.2400
            79  C1a C    18.1861   -8.9000
            80  C1a C    17.3649   -8.9000
            81  C1y C    20.6159  -11.2323
            82  O2x O    19.9262  -12.5005
            83  C1y C    14.9011  -12.0689
            84  C1x C    15.6137  -13.3142
            85  C1a C    15.5985  -11.6488
            86  C1y C    21.3362  -11.6302
            87  O1a O    20.5939  -10.4034
            88  C1y C    20.6575  -12.8901
            89  C1z C    14.1766  -12.4701
            90  C1x C    14.8782  -13.7266
            91  C1y C    21.3659  -12.4514
            92  O2a O    22.0489  -11.1874
            93  C1a C    20.6838  -13.7190
            94  C1y C    14.1732  -13.3066
            95  C1x C    13.4606  -12.0689
            96  C1a C    14.1732  -11.6413
            97  O2a O    22.0862  -12.8486
            98  C1y C    22.0226  -10.3626
            99  C1z C    13.4606  -13.7190
            100 C1x C    12.7444  -12.4701
            101 C1y C    22.1159  -13.6698
            102 C1y C    22.7463   -9.9613
            103 O2x O    21.3099   -9.9350
            104 C1y C    12.7444  -13.3066
            105 C4a C    13.6709  -14.5139
            106 C1a C    13.0295  -14.4275
            107 C1y C    22.8439  -14.0719
            108 O2x O    21.4075  -14.1092
            109 C1y C    22.7498   -9.1249
            110 O2a O    23.4589  -10.3814
            111 C1y C    21.3176   -9.1061
            112 O2a O    12.0241  -13.7190
            113 C1y C    22.8667  -14.9042
            114 O1a O    23.5489  -13.6401
            115 C1x C    21.4304  -14.9415
            116 C1y C    22.0413   -8.7048
            117 O1a O    23.4776   -8.7159
            118 C1y C    24.1750  -10.7902
            119 C1a C    20.6015   -8.6745
            120 C1y C    22.1575  -15.3352
            121 O1a O    23.5862  -15.2978
            122 O2a O    22.0524   -7.8684
            123 O2x O    24.1784  -11.6191
            124 C1y C    24.8843  -10.3626
            125 O1a O    22.1804  -16.1641
            126 C1y C    24.9140  -12.0128
            127 C1y C    25.6080  -10.7639
            128 O1a O    24.8614   -9.5372
            129 C1y C    25.6190  -11.5928
            130 C1b C    24.9175  -12.8451
            131 O1a O    26.3129  -10.3322
            132 O1a O    26.3392  -11.9900
            133 O4a O    14.0792  -15.2250
            134 O1a O    24.2048  -13.2606
            135 O1a O    12.7760  -19.9214
            136 O1a O    24.2081   -5.8496
BOND        150
            1    33  37 1 #Up
            2    35  38 1 #Up
            3    25  26 1
            4    33  35 1
            5    17  19 1 #Up
            6    16  17 1
            7     7  10 1 #Up
            8     5   7 1
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    3   5 1
            13    3   6 1 #Down
            14    4   7 1
            15    4   8 1 #Up
            16    5   9 1 #Up
            17   11  12 1
            18   11  13 1
            19   12  14 1
            20   12  15 1 #Down
            21   13  16 1
            22   14  17 1
            23   14  18 1 #Up
            24   20  21 1
            25   39  40 1
            26   39  41 1
            27   40  42 1
            28   40  43 1 #Down
            29   41  44 1
            30   42  45 1
            31   42  46 1 #Up
            32   44  47 1 #Up
            33   45  48 1 #Down
            34   47  49 1
            35   47  50 2
            36   51  48 1 #Up
            37   51  52 1
            38   51  53 1
            39   52  54 1
            40   52  55 1 #Down
            41   53  56 1
            42   54  57 1
            43   54  58 1 #Down
            44   56  59 1 #Down
            45   57  60 1 #Up
            46   44  45 1
            47   56  57 1
            48   20  22 1
            49   21  23 1
            50   21  24 1 #Down
            51   22  25 1
            52   23  26 1
            53   23  27 1 #Up
            54   28  24 1 #Up
            55   26  29 1 #Down
            56   28  30 1
            57   28  31 1
            58   30  32 1
            59   31  33 1
            60   31  34 1 #Down
            61   61  62 1
            62   61  63 1
            63   61  64 1 #Up
            64   61  65 1
            65   62  66 1
            66   62  67 1
            67   63  68 1
            68   64  69 1
            69   64  70 2
            70   65  71 1
            71   66  72 1
            72   66  73 2
            73   67  74 1
            74   75  69 1 #Up
            75   72  76 1
            76   72  77 1 #Down
            77   73  78 1
            78   74  79 1
            79   74  80 1
            80   75  81 1
            81   75  82 1
            82   76  83 1
            83   76  84 1
            84   76  85 1 #Up
            85   81  86 1
            86   81  87 1 #Down
            87   82  88 1
            88   83  89 1
            89   84  90 1
            90   86  91 1
            91   86  92 1 #Up
            92   88  93 1 #Up
            93   89  94 1
            94   89  95 1
            95   89  96 1 #Up
            96   91  97 1 #Up
            97   98  92 1 #Down
            98   94  99 1
            99   95 100 1
            100 101  97 1 #Up
            101  98 102 1
            102  98 103 1
            103  99 104 1
            104  99 105 1 #Up
            105  99 106 1 #Down
            106 101 107 1
            107 101 108 1
            108 102 109 1
            109 102 110 1 #Up
            110 103 111 1
            111 104 112 1 #Up
            112 107 113 1
            113 107 114 1 #Down
            114 108 115 1
            115 109 116 1
            116 109 117 1 #Up
            117 118 110 1 #Up
            118 111 119 1 #Up
            119 113 120 1
            120 113 121 1 #Up
            121 116 122 1 #Down
            122 118 123 1
            123 118 124 1
            124 120 125 1 #Down
            125 123 126 1
            126 124 127 1
            127 124 128 1 #Down
            128 126 129 1
            129 126 130 1 #Up
            130 127 131 1 #Up
            131 129 132 1 #Down
            132  68  72 1
            133  71  74 1
            134  78  83 1
            135  88  91 1
            136  90  94 1
            137 100 104 1
            138 111 116 1
            139 115 120 1
            140 127 129 1
            141  39 112 1 #Up
            142  20  46 1 #Up
            143  11  29 1 #Up
            144  32  35 1
            145   1 122 1 #Up
            146 105 133 2
            147 130 134 1
            148  32  36 1 #Up
            149  36 135 1
            150   8 136 1


entry: C08978
name: --- - Senegin II
formula: C70H104O32
kcf:
ATOM        102
            1   C8y C    22.7541  -17.0458
            2   C8x C    23.4748  -16.6331
            3   C8x C    22.7570  -17.8732
            4   C8y C    24.1906  -17.0447
            5   C8x C    23.4730  -18.2924
            6   C8y C    24.1858  -17.8723
            7   O2a O    24.9112  -16.6287
            8   O2a O    24.9093  -18.2836
            9   C1a C    25.6196  -17.0437
            10  C1a C    25.6189  -17.8679
            11  C1y C    22.0273   -9.1653
            12  O2x O    22.7409   -9.5770
            13  C1y C    22.0224   -8.3375
            14  C1y C    23.4571   -9.1619
            15  C1y C    22.7359   -7.9200
            16  O1a O    21.3126   -7.9232
            17  C1y C    23.4504   -8.3370
            18  C1b C    24.1716   -9.5788
            19  O1a O    22.7319   -7.0974
            20  O1a O    24.1722   -7.9203
            21  C1y C     9.1916  -18.2417
            22  O2x O     8.4858  -17.8168
            23  C1y C     9.1910  -19.0638
            24  C1y C     7.7648  -18.2099
            25  C1y C     8.4635  -19.4610
            26  O1a O     9.8967  -19.4888
            27  C1y C     7.7583  -19.0283
            28  C1b C     7.0579  -17.7802
            29  O1a O     8.4495  -20.2837
            30  O1a O     7.0313  -19.4380
            31  O1a O     7.0702  -16.9603
            32  C1z C    14.1987  -16.1961
            33  C1z C    13.4882  -16.6046
            34  C2y C    14.2097  -15.3723
            35  C1x C    14.9099  -16.6115
            36  C1b C    14.1918  -17.0234
            37  C1y C    12.7811  -16.1850
            38  C1x C    13.4882  -17.4319
            39  C1a C    13.4847  -15.7732
            40  C1y C    14.9278  -14.9680
            41  C2x C    13.5027  -14.9569
            42  C1x C    15.6204  -16.2107
            43  O1a O    14.9099  -17.4319
            44  C1z C    12.0554  -16.5970
            45  C1x C    12.7811  -15.3612
            46  C1x C    12.7700  -17.8362
            47  C1z C    15.6349  -15.3978
            48  C1x C    14.9355  -14.1441
            49  C1y C    12.0519  -17.4208
            50  C1x C    11.3449  -16.1816
            51  C1a C    12.0519  -15.7697
            52  C7a C    16.3461  -15.8064
            53  C1x C    16.3496  -14.9935
            54  C1z C    15.6494  -13.7543
            55  C1z C    11.3449  -17.8362
            56  C1y C    10.6192  -16.5970
            57  O7a O    17.0566  -15.3833
            58  O7a O    16.3385  -16.6336
            59  C1x C    16.3606  -14.1697
            60  C1a C    16.0613  -13.0320
            61  C1a C    15.4345  -12.9484
            62  C1y C    10.6192  -17.4208
            63  C6a C    11.5565  -18.6387
            64  C1a C    10.9220  -18.5585
            65  O1a O     9.9087  -16.1816
            66  C1y C    17.7747  -15.7987
            67  O2a O     9.9087  -17.8362
            68  O6a O    12.3803  -18.6387
            69  O6a O    11.3338  -19.4328
            70  C1y C    18.4893  -15.3944
            71  O2x O    17.7712  -16.6302
            72  O2a O    18.4928  -14.5671
            73  C1y C    19.2109  -15.8064
            74  C1y C    18.4817  -17.0456
            75  C1y C    18.4893  -13.7432
            76  C1y C    19.1998  -16.6336
            77  O1a O    19.9179  -15.3978
            78  C1a C    18.4782  -17.8728
            79  C1y C    19.1998  -13.3237
            80  O2x O    17.7712  -13.3423
            81  O7a O    19.9069  -17.0490
            82  C1y C    19.1929  -12.4964
            83  O1a O    19.9255  -13.7322
            84  C1y C    17.7601  -12.5109
            85  C1y C    18.4782  -12.0845
            86  O1a O    19.9069  -12.0734
            87  C1a C    17.0386  -12.0990
            88  O2a O    18.4672  -11.2607
            89  C1y C    19.1743  -10.8418
            90  C1y C    19.1674  -10.0180
            91  O2x O    19.8966  -11.2461
            92  C1y C    19.8778   -9.5949
            93  O1a O    18.4493   -9.6095
            94  C1x C    20.6070  -10.8232
            95  C1y C    20.5994   -9.9958
            96  O1a O    19.8634   -8.7740
            97  O2a O    21.3140   -9.5805
            98  C7a C    20.6166  -16.6333
            99  C2b C    21.3291  -17.0458
            100 C2b C    22.0416  -16.6333
            101 O7a O    20.6146  -15.8083
            102 O1a O    24.1678  -10.4038
BOND        112
            1    15  19 1 #Up
            2    17  20 1 #Up
            3    15  17 1
            4     1   2 1
            5     1   3 2
            6     2   4 2
            7     3   5 1
            8     4   6 1
            9     4   7 1
            10    6   8 1
            11    7   9 1
            12    8  10 1
            13    5   6 2
            14   21  22 1
            15   21  23 1
            16   22  24 1
            17   23  25 1
            18   23  26 1 #Down
            19   24  27 1
            20   24  28 1 #Up
            21   25  29 1 #Up
            22   27  30 1 #Down
            23   28  31 1
            24   25  27 1
            25   11  12 1
            26   11  13 1
            27   12  14 1
            28   32  33 1
            29   32  34 1
            30   32  35 1
            31   32  36 1 #Down
            32   33  37 1
            33   33  38 1
            34   33  39 1 #Up
            35   34  40 1
            36   34  41 2
            37   35  42 1
            38   36  43 1
            39   37  44 1
            40   37  45 1
            41   38  46 1
            42   40  47 1
            43   40  48 1
            44   44  49 1
            45   44  50 1
            46   44  51 1 #Up
            47   47  52 1 #Up
            48   47  53 1
            49   48  54 1
            50   49  55 1
            51   50  56 1
            52   52  57 1
            53   52  58 2
            54   53  59 1
            55   54  60 1
            56   54  61 1
            57   55  62 1
            58   55  63 1 #Down
            59   55  64 1 #Up
            60   56  65 1 #Up
            61   66  57 1 #Up
            62   62  67 1 #Up
            63   63  68 1
            64   63  69 2
            65   66  70 1
            66   66  71 1
            67   70  72 1 #Down
            68   70  73 1
            69   71  74 1
            70   75  72 1 #Down
            71   73  76 1
            72   73  77 1 #Up
            73   74  78 1 #Up
            74   75  79 1
            75   75  80 1
            76   76  81 1 #Up
            77   79  82 1
            78   79  83 1 #Up
            79   80  84 1
            80   82  85 1
            81   82  86 1 #Up
            82   84  87 1 #Up
            83   85  88 1 #Down
            84   89  88 1 #Up
            85   89  90 1
            86   89  91 1
            87   90  92 1
            88   90  93 1 #Down
            89   91  94 1
            90   92  95 1
            91   92  96 1 #Up
            92   95  97 1 #Down
            93   41  45 1
            94   42  47 1
            95   46  49 1
            96   54  59 1
            97   56  62 1
            98   74  76 1
            99   84  85 1
            100  94  95 1
            101  21  67 1 #Up
            102  11  97 1 #Up
            103  13  15 1
            104  81  98 1
            105  13  16 1 #Down
            106  98  99 1
            107  14  17 1
            108  99 100 2
            109 100   1 1
            110  14  18 1 #Up
            111  98 101 2
            112  18 102 1


entry: C08979
name: --- - Toxol
formula: C13H14O3
kcf:
ATOM        16
            1   C8y C     0.0276    0.1448
            2   C8y C     0.0241   -0.6828
            3   C1y C     0.8172    0.3966
            4   C8x C    -0.6862    0.5621
            5   O2x O     0.8103   -0.9414
            6   C8x C    -0.6862   -1.1000
            7   C1y C     1.3000   -0.2759
            8   O1a O     1.0759    1.1828
            9   C8y C    -1.4069    0.1448
            10  C8x C    -1.4069   -0.6828
            11  C2c C     2.1310   -0.2828
            12  C5a C    -2.1207    0.5621
            13  C1a C     2.5379   -1.0000
            14  C2a C     2.5483    0.4345
            15  C1a C    -2.1207    1.3931
            16  O5a O    -2.8414    0.1448
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Down
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16    5   7 1
            17    9  10 1


entry: C08980
name: --- - Soyasapogenol B
formula: C30H50O3
kcf:
ATOM        33
            1   C1z C     5.3130   -8.7988
            2   C1z C     6.0303   -8.3919
            3   C1y C     4.5992   -8.3816
            4   C1x C     5.3130   -9.6264
            5   C1a C     5.3027   -7.9678
            6   C2y C     6.0372   -7.5678
            7   C1x C     6.7372   -8.8092
            8   C1a C     6.0199   -9.2161
            9   C1z C     3.8786   -8.7919
            10  C1x C     4.6061   -7.5574
            11  C1x C     4.5924  -10.0402
            12  C1y C     6.7579   -7.1609
            13  C2x C     5.3268   -7.1471
            14  C1x C     7.4579   -8.4092
            15  C1y C     3.8751   -9.6230
            16  C1x C     3.1613   -8.3781
            17  C1a C     3.8717   -7.9643
            18  C1z C     7.4648   -7.5850
            19  C1x C     6.7682   -6.3367
            20  C1z C     3.1613  -10.0368
            21  C1x C     2.4441   -8.7919
            22  C1y C     8.1820   -7.1816
            23  C1a C     8.1751   -7.9954
            24  C1z C     7.4889   -5.9367
            25  C1y C     2.4441   -9.6230
            26  C1b C     3.3751  -10.8368
            27  C1a C     2.7406  -10.7540
            28  C1x C     8.1924   -6.3574
            29  O1a O     8.8958   -7.6092
            30  C1a C     7.8958   -5.2161
            31  C1a C     7.0682   -5.2161
            32  O1a O     1.7268  -10.0402
            33  O1a O     3.9583  -11.4167
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Up
            26   20  27 1 #Down
            27   22  28 1
            28   22  29 1 #Up
            29   24  30 1
            30   24  31 1
            31   25  32 1 #Up
            32   10  13 1
            33   11  15 1
            34   14  18 1
            35   21  25 1
            36   24  28 1
            37   26  33 1


entry: C08981
name: --- - Toxyl angelate
formula: C18H20O4
kcf:
ATOM        22
            1   C8y C     0.1138   -0.4724
            2   C1y C     0.9000   -0.2276
            3   C8y C     0.1103   -1.3000
            4   C8x C    -0.6034   -0.0621
            5   C1y C     1.3828   -0.8931
            6   O7a O     0.8966    0.6069
            7   O2x O     0.8966   -1.5586
            8   C8x C    -0.6034   -1.7103
            9   C8y C    -1.3207   -0.4724
            10  C2c C     2.2138   -0.8966
            11  C7a C     0.1759    1.0207
            12  C8x C    -1.3207   -1.3000
            13  C5a C    -2.0310   -0.0621
            14  C1a C     2.6241   -1.6138
            15  C2a C     2.6276   -0.1828
            16  C2c C     0.1724    1.8517
            17  O7a O    -0.5414    0.6034
            18  C1a C    -2.0310    0.7655
            19  O5a O    -2.7448   -0.4724
            20  C2b C    -0.5483    2.2621
            21  C1a C     0.8897    2.2655
            22  C1a C    -1.2621    1.8448
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 2
            17   13  18 1
            18   13  19 2
            19   16  20 2
            20   16  21 1
            21   20  22 1
            22    5   7 1
            23    9  12 1


entry: C08982
name: --- - Soyasaponin A1
formula: C59H96O29
kcf:
ATOM        88
            1   C1y C    22.0643  -12.1603
            2   O2x O    22.7817  -12.5777
            3   C1y C    22.0600  -11.3316
            4   C1y C    23.5032  -12.1523
            5   C1y C    22.7721  -10.9119
            6   O1a O    21.3377  -10.9205
            7   C1y C    23.4923  -11.3274
            8   C1b C    24.2214  -12.5643
            9   O1a O    22.7660  -10.0883
            10  O1a O    24.2139  -10.9021
            11  C1y C    19.1951  -12.9973
            12  C1y C    19.9123  -12.5820
            13  O2x O    19.1978  -13.8272
            14  C1y C    20.6390  -12.9903
            15  O1a O    19.9079  -11.7549
            16  C1x C    19.9150  -14.2451
            17  O2a O    21.3562  -12.5750
            18  C1y C    20.6431  -13.8249
            19  O1a O    21.3593  -14.2376
            20  C1y C    10.5792  -15.4251
            21  C1y C    10.5700  -16.2602
            22  O2x O     9.8641  -15.0039
            23  O2a O    11.2913  -16.6779
            24  C1y C     9.8537  -16.6663
            25  C1y C     9.1309  -15.4177
            26  C1y C    11.2744  -17.5045
            27  C1y C     9.1379  -16.2456
            28  O1a O     9.8495  -17.4997
            29  C6a C     8.4175  -15.0001
            30  C1y C    11.9955  -17.9308
            31  O2x O    10.5445  -17.9129
            32  O1a O     8.4080  -16.6540
            33  O6a O     8.4216  -14.1665
            34  O6a O     7.6969  -15.4096
            35  O2a O    12.7115  -17.5174
            36  C1y C    11.9801  -18.7615
            37  C1y C    10.5365  -18.7528
            38  C1y C    13.4230  -17.9380
            39  C1y C    11.2632  -19.1695
            40  O1a O    12.6917  -19.1821
            41  C1b C     9.8238  -19.1610
            42  O2x O    13.4195  -18.7636
            43  C1y C    14.1483  -17.5308
            44  O1a O    11.2474  -20.0010
            45  C1y C    14.1328  -19.1813
            46  C1y C    14.8675  -17.9455
            47  O1a O    14.1511  -16.6926
            48  C1y C    14.8539  -18.7732
            49  C1b C    14.1305  -20.0118
            50  O1a O    15.5844  -17.5374
            51  O1a O    15.5737  -19.1947
            52  O1a O    13.4100  -20.4177
            53  C1z C    14.8937  -13.7853
            54  C1z C    15.6139  -13.3682
            55  C1y C    14.1776  -13.3579
            56  C1x C    14.8937  -14.6120
            57  C1a C    14.8903  -12.9443
            58  C2y C    15.6250  -12.5417
            59  C1x C    16.3190  -13.7922
            60  C1a C    15.6070  -14.1948
            61  C1z C    13.4614  -13.7750
            62  C1x C    14.1887  -12.5314
            63  C1x C    14.1741  -15.0256
            64  C1y C    16.3403  -12.1391
            65  C2x C    14.9082  -12.1253
            66  C1x C    17.0427  -13.3828
            67  C1y C    13.4545  -14.6085
            68  C1x C    12.7420  -13.3579
            69  C1a C    13.4470  -12.9443
            70  C1z C    17.0496  -12.5597
            71  C1x C    16.3549  -11.3125
            72  C1z C    12.7420  -15.0180
            73  C1x C    12.0182  -13.7750
            74  C1y C    17.7692  -12.1571
            75  C1a C    17.0427  -11.7296
            76  C1z C    17.0745  -10.9065
            77  C1y C    12.0182  -14.6085
            78  C1b C    13.0272  -15.7417
            79  C1a C    12.3222  -15.7417
            80  O2a O    18.4851  -12.5846
            81  C1y C    17.7871  -11.3339
            82  C1a C    17.4881  -10.1881
            83  C1a C    16.6539  -10.1881
            84  O2a O    11.2987  -15.0180
            85  O1a O    18.5142  -10.9279
            86  O1a O    13.7750  -16.1126
            87  O1a O     9.1084  -18.7386
            88  O1a O    24.2252  -13.3934
BOND        97
            1    31  37 1
            2    38  35 1 #Up
            3    36  39 1
            4    36  40 1 #Up
            5    37  41 1 #Up
            6    38  42 1
            7    38  43 1
            8    39  44 1 #Up
            9    42  45 1
            10   43  46 1
            11   43  47 1 #Down
            12   45  48 1
            13   45  49 1 #Up
            14   46  50 1 #Up
            15   48  51 1 #Down
            16   49  52 1
            17   25  27 1
            18   37  39 1
            19   46  48 1
            20   11  12 1
            21   11  13 1
            22   12  14 1
            23   12  15 1 #Down
            24   13  16 1
            25   14  17 1 #Up
            26   14  18 1
            27   18  19 1 #Up
            28   16  18 1
            29    1  17 1 #Up
            30    7  10 1 #Down
            31    5   7 1
            32    1   2 1
            33    1   3 1
            34    2   4 1
            35    3   5 1
            36    3   6 1 #Down
            37    4   7 1
            38    4   8 1 #Up
            39    5   9 1 #Up
            40   20  21 1
            41   20  22 1
            42   21  23 1 #Down
            43   21  24 1
            44   22  25 1
            45   26  23 1 #Up
            46   24  27 1
            47   24  28 1 #Up
            48   25  29 1 #Up
            49   26  30 1
            50   26  31 1
            51   27  32 1 #Down
            52   29  33 1
            53   29  34 2
            54   53  54 1
            55   53  55 1
            56   53  56 1
            57   53  57 1 #Up
            58   54  58 1
            59   54  59 1
            60   54  60 1 #Down
            61   55  61 1
            62   55  62 1
            63   56  63 1
            64   58  64 1
            65   58  65 2
            66   59  66 1
            67   61  67 1
            68   61  68 1
            69   61  69 1 #Up
            70   64  70 1
            71   64  71 1
            72   67  72 1
            73   68  73 1
            74   70  74 1
            75   70  75 1 #Up
            76   71  76 1
            77   72  77 1
            78   72  78 1 #Up
            79   72  79 1 #Down
            80   74  80 1 #Up
            81   74  81 1
            82   76  82 1
            83   76  83 1
            84   77  84 1 #Up
            85   81  85 1 #Up
            86   62  65 1
            87   63  67 1
            88   66  70 1
            89   73  77 1
            90   76  81 1
            91   20  84 1 #Up
            92   30  35 1 #Down
            93   78  86 1
            94   11  80 1 #Up
            95   41  87 1
            96   30  36 1
            97    8  88 1


entry: C08983
name: --- - Soyasaponin I
formula: C48H78O18
kcf:
ATOM        66
            1   C1y C     2.5458  -12.4459
            2   C1y C     2.5708  -13.2678
            3   O2x O     1.8165  -12.0536
            4   O2a O     3.3002  -13.6641
            5   C1y C     1.8658  -13.7060
            6   C1y C     1.1090  -12.4777
            7   C1y C     3.3245  -14.4944
            8   C1y C     1.1364  -13.3096
            9   O1a O     1.8855  -14.5376
            10  C6a C     0.3767  -12.0838
            11  C1y C     4.0552  -14.8913
            12  O2x O     2.6088  -14.9265
            13  O1a O     0.4221  -13.7505
            14  O6a O     0.3564  -11.2605
            15  O6a O    -0.3269  -12.5225
            16  O2a O     4.7579  -14.4606
            17  C1y C     4.0749  -15.7230
            18  C1y C     2.6349  -15.7608
            19  C1y C     5.4780  -14.8555
            20  C1y C     3.3673  -16.1589
            21  O1a O     4.7973  -16.1240
            22  C1b C     1.9208  -16.1940
            23  C1y C     6.1800  -14.4059
            24  O2x O     5.5196  -15.6915
            25  O1a O     3.3853  -16.9935
            26  C1y C     6.9189  -14.7876
            27  O1a O     6.1396  -13.5834
            28  C1y C     6.2632  -16.0696
            29  C1y C     6.9603  -15.6154
            30  O1a O     7.6155  -14.3332
            31  C1a C     6.3080  -16.8985
            32  O1a O     7.7017  -15.9899
            33  C1y C     6.1482  -10.3838
            34  C1z C     6.8615  -10.8046
            35  C1z C     5.4272  -10.7977
            36  C1x C     6.1551   -9.5552
            37  C1z C     7.5755  -10.3907
            38  C1x C     6.8615  -11.6332
            39  C1a C     6.8512   -9.9692
            40  C1y C     5.4237  -11.6263
            41  C1x C     4.7019  -10.3804
            42  C1a C     5.4203   -9.9657
            43  C2x C     6.8719   -9.1440
            44  C2y C     7.5859   -9.5655
            45  C1x C     8.2897  -10.8150
            46  C1a C     7.5686  -11.2193
            47  C1x C     6.1413  -12.0444
            48  C1z C     4.7019  -12.0409
            49  C1x C     3.9817  -10.7977
            50  C1y C     8.3103   -9.1654
            51  C1x C     9.0099  -10.4121
            52  C1y C     3.9817  -11.6263
            53  C1b C     4.9194  -12.8455
            54  C1a C     4.2819  -12.7620
            55  C1z C     9.0168   -9.5870
            56  C1x C     8.3207   -8.3403
            57  O2a O     3.2691  -12.0409
            58  C1y C     9.7294   -9.1861
            59  C1a C     9.0099   -8.7584
            60  C1z C     9.0417   -7.9366
            61  C1x C     9.7398   -8.3610
            62  O1a O    10.4512   -9.6076
            63  C1a C     9.2534   -7.1345
            64  C1a C     8.6160   -7.2177
            65  O1a O     5.3250  -13.5584
            66  O1a O     1.1941  -15.7917
BOND        73
            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   33  34 1
            35   33  35 1
            36   33  36 1
            37   34  37 1
            38   34  38 1
            39   34  39 1 #Up
            40   35  40 1
            41   35  41 1
            42   35  42 1 #Up
            43   36  43 1
            44   37  44 1
            45   37  45 1
            46   37  46 1 #Down
            47   38  47 1
            48   40  48 1
            49   41  49 1
            50   44  50 1
            51   45  51 1
            52   48  52 1
            53   48  53 1 #Up
            54   48  54 1 #Down
            55   50  55 1
            56   50  56 1
            57   52  57 1 #Up
            58   55  58 1
            59   55  59 1 #Up
            60   56  60 1
            61   58  61 1
            62   58  62 1 #Up
            63   60  63 1
            64   60  64 1
            65   40  47 1
            66   43  44 2
            67   49  52 1
            68   51  55 1
            69   60  61 1
            70    1  57 1 #Up
            71   28  29 1
            72   53  65 1
            73   22  66 1


entry: C08984
name: --- - Spinasaponin A
formula: C42H66O14
kcf:
ATOM        56
            1   C1y C    13.1917  -16.5166
            2   O2x O    12.4793  -16.9423
            3   C1y C    13.9146  -16.9199
            4   C1y C    12.4929  -17.7697
            5   C1y C    13.9300  -17.7502
            6   O1a O    14.6271  -16.4942
            7   C1y C    13.2177  -18.1760
            8   C1b C    11.7805  -18.1954
            9   O1a O    14.6514  -18.1508
            10  O1a O    13.2262  -18.9946
            11  C1y C    13.8694  -13.6035
            12  C1y C    13.8879  -14.4312
            13  O2x O    13.1414  -13.2049
            14  C1y C    13.1815  -14.8620
            15  O1a O    14.6112  -14.8311
            16  C1y C    12.4320  -13.6342
            17  O2a O    13.1984  -15.6927
            18  C1y C    12.4519  -14.4664
            19  C6a C    11.7024  -13.2386
            20  O1a O    11.7425  -14.8956
            21  O6a O    11.6789  -12.4042
            22  O6a O    10.9976  -13.6664
            23  C1z C    18.1814  -11.9600
            24  C1z C    18.8891  -11.5468
            25  C1y C    17.4660  -11.5399
            26  C1x C    18.1814  -12.7864
            27  C1a C    18.1668  -11.1267
            28  C2y C    18.8960  -10.7238
            29  C1x C    19.5975  -11.9704
            30  C1a C    18.8788  -12.3733
            31  C1z C    16.7436  -11.9531
            32  C1x C    17.4728  -10.7135
            33  C1x C    17.4625  -13.1962
            34  C1y C    19.6182  -10.3209
            35  C2x C    18.1952  -10.3071
            36  C1x C    20.3164  -11.5640
            37  C1y C    16.7402  -12.7830
            38  C1x C    16.0283  -11.5364
            39  C1a C    16.7327  -11.1233
            40  C1z C    20.3267  -10.7411
            41  C1x C    19.6362   -9.4980
            42  C1z C    16.0283  -13.1962
            43  C1x C    15.3060  -11.9531
            44  C1x C    21.0456  -10.3416
            45  C6a C    20.9103  -11.3281
            46  C1z C    20.3551   -9.0916
            47  C1y C    15.3060  -12.7830
            48  C1a C    16.4346  -13.9151
            49  C1a C    15.4378  -13.7791
            50  C1x C    21.0559   -9.5152
            51  O6a O    21.6327  -10.9039
            52  O6a O    20.9103  -12.1580
            53  C1a C    20.5668   -8.2859
            54  C1a C    19.9384   -8.3694
            55  O2a O    14.5906  -13.1962
            56  O1a O    11.0599  -17.7937
BOND        62
            1    12  15 1 #Down
            2    13  16 1
            3    14  17 1 #Up
            4    14  18 1
            5    16  19 1 #Up
            6    18  20 1 #Down
            7    19  21 1
            8    19  22 2
            9    16  18 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    3   5 1
            14    3   6 1 #Down
            15    4   7 1
            16    4   8 1 #Up
            17    5   9 1 #Up
            18    7  10 1 #Down
            19    5   7 1
            20   11  12 1
            21   11  13 1
            22   23  24 1
            23   23  25 1
            24   23  26 1
            25   23  27 1 #Up
            26   24  28 1
            27   24  29 1
            28   24  30 1 #Down
            29   25  31 1
            30   25  32 1
            31   26  33 1
            32   28  34 1
            33   28  35 2
            34   29  36 1
            35   31  37 1
            36   31  38 1
            37   31  39 1 #Up
            38   34  40 1
            39   34  41 1
            40   37  42 1
            41   38  43 1
            42   40  44 1
            43   40  45 1 #Up
            44   41  46 1
            45   42  47 1
            46   42  48 1
            47   42  49 1
            48   44  50 1
            49   45  51 1
            50   45  52 2
            51   46  53 1
            52   46  54 1
            53   47  55 1 #Up
            54   32  35 1
            55   33  37 1
            56   36  40 1
            57   43  47 1
            58   46  50 1
            59   11  55 1 #Up
            60    1  17 1 #Up
            61   12  14 1
            62    8  56 1


entry: C08985
name: --- - Thalicoside A
formula: C42H70O14
kcf:
ATOM        56
            1   C1y C     1.4458  -12.7500
            2   O2x O     0.7372  -12.3428
            3   C1y C     1.4459  -13.5673
            4   C1y C     0.0301  -12.7576
            5   C1y C     0.7405  -13.9792
            6   O1a O     2.1545  -13.9746
            7   C1y C     0.0318  -13.5720
            8   C1b C    -0.6786  -12.3504
            9   O1a O     0.7453  -14.7954
            10  O1a O    -0.6719  -13.9809
            11  O1a O    -0.6769  -11.5301
            12  C1z C     4.9975  -10.7137
            13  C1z C     4.2872  -11.1171
            14  C1y C     5.6975  -11.1240
            15  C1x C     4.2837  -10.2999
            16  C1x C     5.0044   -9.8964
            17  C1y C     4.2837  -11.9344
            18  C1x C     3.5837  -10.7102
            19  C1z C     6.4044  -10.7206
            20  C1x C     5.6975  -11.9413
            21  C1x C     5.7113   -9.4964
            22  C1z C     3.5837  -12.3413
            23  C1x C     4.9906  -12.3447
            24  C1x C     2.8734  -11.1171
            25  C1z C     6.4148   -9.9102
            26  C1x C     7.8113  -10.7378
            27  C1a C     6.3975  -11.5344
            28  C1y C     2.8734  -11.9344
            29  C1b C     3.7906  -13.1309
            30  C1a C     3.1699  -13.0482
            31  C1y C     7.1217   -9.5137
            32  C1a C     6.4113   -9.0930
            33  C1y C     7.8217   -9.9275
            34  O2a O     2.1665  -12.3447
            35  O2a O     3.3734  -13.8447
            36  C1c C     7.1286   -8.6964
            37  O1a O     8.5355   -9.5275
            38  C1y C     4.0872  -14.2585
            39  C1c C     7.8320   -8.2930
            40  C1a C     6.4217   -8.2861
            41  O2x O     4.0837  -15.0758
            42  C1y C     4.7941  -13.8551
            43  C1b C     8.5389   -8.6999
            44  O1a O     7.8320   -7.4826
            45  C1y C     4.7872  -15.4861
            46  C1y C     5.5044  -14.2654
            47  O1a O     4.7975  -13.0378
            48  C2b C     9.2424   -8.2964
            49  C1y C     5.4975  -15.0826
            50  C1b C     4.7837  -16.3033
            51  O1a O     6.2113  -13.8620
            52  C2c C     9.9493   -8.7068
            53  O1a O     6.2010  -15.4930
            54  O1a O     4.0734  -16.7102
            55  C1a C    10.6527   -8.2999
            56  C1a C     9.9458   -9.5206
BOND        62
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   19  27 1 #Down
            27   22  28 1
            28   22  29 1 #Down
            29   22  30 1 #Up
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1
            33   28  34 1 #Up
            34   29  35 1
            35   31  36 1
            36   33  37 1 #Up
            37   38  35 1 #Up
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 1 #Up
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1 #Up
            51   48  52 2
            52   49  53 1 #Down
            53   50  54 1
            54   52  55 1
            55   52  56 1
            56   13  15 1 #Up
            57   20  23 1
            58   21  25 1
            59   24  28 1
            60   31  33 1
            61   46  49 1
            62    1  34 1 #Up


entry: C08986
name: --- - Theasaponin
formula: C59H92O27
kcf:
ATOM        86
            1   C1y C    13.3834  -15.1833
            2   C1y C    13.3909  -16.0161
            3   O2x O    12.6606  -14.7751
            4   C1y C    12.6805  -16.4395
            5   O2a O    14.1178  -16.4285
            6   C1y C    11.9459  -15.1943
            7   O2a O    12.6857  -17.2750
            8   C1y C    11.9512  -16.0298
            9   C1y C    14.1223  -17.2597
            10  C6a C    11.2136  -14.7870
            11  C1y C    11.9643  -17.6991
            12  O1a O    11.2328  -16.4597
            13  C1y C    14.8522  -17.6695
            14  O2x O    13.4042  -17.6768
            15  O6a O    11.2132  -13.9502
            16  O6a O    10.4984  -15.2146
            17  O2x O    11.2420  -17.2896
            18  C1y C    11.9766  -18.5306
            19  O2a O    15.5639  -17.2486
            20  C1y C    14.8568  -18.5007
            21  C1x C    13.4130  -18.5143
            22  C1y C    10.5239  -17.7068
            23  C1y C    11.2613  -18.9536
            24  O1a O    12.7025  -18.9376
            25  C1y C    16.2796  -17.6623
            26  C1y C    14.1382  -18.9296
            27  O1a O    15.5850  -18.9177
            28  C1y C    10.5315  -18.5396
            29  C1b C     9.7919  -17.3028
            30  O1a O    11.2689  -19.7864
            31  C1y C    17.0135  -17.2542
            32  O2x O    16.2699  -18.4893
            33  O1a O    14.1397  -19.7591
            34  O1a O     9.8180  -18.9743
            35  O1a O     9.7947  -16.4687
            36  C1y C    17.7268  -17.6792
            37  O1a O    17.0657  -16.4605
            38  C1x C    16.9898  -18.9223
            39  C1y C    17.7184  -18.5109
            40  O1a O    18.4552  -17.2720
            41  O1a O    18.4363  -18.9388
            42  C1z C    19.9582  -12.5109
            43  C1y C    19.2490  -12.0897
            44  C1y C    20.6819  -12.1041
            45  C1y C    19.9436  -13.3383
            46  C1b C    20.6750  -12.9315
            47  C2y C    18.5252  -12.4895
            48  C1x C    19.2635  -11.2555
            49  C1y C    20.6930  -11.2769
            50  O7a O    21.3953  -12.5323
            51  C1x C    19.2276  -13.7443
            52  O1a O    19.9402  -14.1613
            53  O1a O    20.6716  -13.7588
            54  C1z C    18.5183  -13.3237
            55  C2x C    17.8085  -12.0717
            56  C1z C    19.9796  -10.8564
            57  O7a O    21.4166  -10.8743
            58  C7a C    22.1121  -12.1144
            59  C1z C    17.7940  -13.7332
            60  C1a C    18.5073  -14.1544
            61  C1x C    17.0848  -12.4861
            62  C1a C    20.3482  -10.2117
            63  C1a C    19.6008  -10.2534
            64  O7a O    22.8323  -12.5323
            65  C1a C    22.1121  -11.2769
            66  C1y C    17.0737  -13.3168
            67  C1x C    17.7940  -14.5681
            68  C1a C    17.7871  -12.8990
            69  C1z C    16.3500  -13.7263
            70  C1x C    17.0703  -14.9818
            71  C1y C    16.3500  -14.5605
            72  C1x C    15.6332  -13.3134
            73  C1a C    16.3500  -12.8956
            74  C1z C    15.6332  -14.9749
            75  C1x C    14.9164  -13.7263
            76  C1y C    14.9164  -14.5605
            77  C1b C    15.8056  -15.6974
            78  C1a C    15.3343  -15.6569
            79  O2a O    14.1892  -14.9749
            80  C7a C    21.4125  -10.0417
            81  C2c C    22.1250   -9.6250
            82  C1a C    22.8417  -10.0375
            83  O7a O    20.6921   -9.6281
            84  C2b C    22.1250   -8.8000
            85  C1a C    21.4083   -8.3917
            86  O1a O    16.3417  -15.9917
BOND        94
            1     2   4 1
            2     2   5 1 #Down
            3     3   6 1
            4     4   7 1 #Up
            5     4   8 1
            6     9   5 1 #Up
            7     6  10 1 #Up
            8    11   7 1 #Up
            9     8  12 1 #Down
            10    9  13 1
            11    9  14 1
            12   10  15 1
            13   10  16 2
            14   11  17 1
            15   11  18 1
            16   13  19 1 #Down
            17   13  20 1
            18   14  21 1
            19   17  22 1
            20   18  23 1
            21   18  24 1 #Down
            22   25  19 1 #Up
            23   20  26 1
            24   20  27 1 #Up
            25   22  28 1
            26   22  29 1 #Up
            27   23  30 1 #Up
            28   25  31 1
            29   25  32 1
            30   26  33 1 #Up
            31   28  34 1 #Up
            32   29  35 1
            33   31  36 1
            34   31  37 1 #Down
            35   32  38 1
            36   36  39 1
            37   36  40 1 #Up
            38   39  41 1 #Down
            39   42  43 1
            40   42  44 1
            41   42  45 1
            42   42  46 1 #Up
            43   43  47 1
            44   43  48 1
            45   44  49 1
            46   44  50 1 #Down
            47   45  51 1
            48   45  52 1 #Down
            49   46  53 1
            50   47  54 1
            51   47  55 2
            52   48  56 1
            53   49  57 1 #Up
            54   50  58 1
            55   54  59 1
            56   54  60 1 #Down
            57   55  61 1
            58   56  62 1
            59   56  63 1
            60   58  64 2
            61   58  65 1
            62   59  66 1
            63   59  67 1
            64   59  68 1 #Up
            65   66  69 1
            66   67  70 1
            67   69  71 1
            68   69  72 1
            69   69  73 1 #Up
            70   71  74 1
            71   72  75 1
            72   74  76 1
            73   74  77 1 #Down
            74   74  78 1 #Up
            75   76  79 1 #Up
            76   49  56 1
            77   51  54 1
            78   61  66 1
            79   70  71 1
            80   75  76 1
            81    6   8 1
            82   57  80 1
            83   21  26 1
            84   80  81 1
            85   23  28 1
            86   81  82 1
            87   38  39 1
            88   80  83 2
            89   81  84 2
            90    1   2 1
            91   84  85 1
            92    1  79 1 #Up
            93    1   3 1
            94   77  86 1


entry: C08987
name: --- - Tubeimoside I
formula: C63H98O29
kcf:
ATOM        92
            1   O1a O    19.0300  -14.2987
            2   C1y C    19.7160  -13.8926
            3   C1y C    20.3917  -14.2875
            4   C1y C    19.7208  -13.1071
            5   C1y C    21.0851  -13.8910
            6   C1x C    20.3877  -12.7179
            7   O2x O    21.0708  -13.1083
            8   O7x O    21.7745  -14.2763
            9   O1a O    19.0268  -12.7077
            10  C1y C    19.1292  -18.2667
            11  C1y C    19.8148  -18.6453
            12  O2x O    18.4579  -18.6546
            13  C1y C    19.8236  -19.4253
            14  O1a O    20.4861  -18.2446
            15  C1x C    18.4621  -19.4460
            16  C1y C    19.1480  -19.8325
            17  O1a O    20.5101  -19.8165
            18  O1a O    19.1583  -20.6119
            19  O2x O    20.3978  -15.0936
            20  C1y C    19.7378  -15.5065
            21  C1y C    19.7666  -16.2970
            22  O2x O    19.0453  -15.1418
            23  C1y C    19.1083  -16.7049
            24  O1a O    20.4523  -16.6532
            25  C1y C    18.3866  -15.5630
            26  C1y C    18.4167  -16.3417
            27  O2a O    19.1340  -17.4864
            28  C1a C    17.6921  -15.2059
            29  C1y C    12.9000  -12.4833
            30  C1y C    12.9163  -13.2655
            31  O2x O    12.2070  -12.1110
            32  O7x O    17.7375  -16.7334
            33  O2x O    13.6087  -13.6463
            34  C1y C    12.2473  -13.6763
            35  C1y C    11.5448  -12.5167
            36  C7x C    17.0682  -17.1379
            37  C1y C    13.6297  -14.4427
            38  C1y C    11.5631  -13.3039
            39  O1a O    12.2653  -14.4625
            40  C1b C    10.8584  -12.1481
            41  C1x C    16.3837  -16.7533
            42  O7x O    17.0783  -17.9202
            43  C1y C    14.3189  -14.8218
            44  O2x O    12.9571  -14.8453
            45  O1a O    10.8856  -13.7142
            46  O1a O    10.8298  -11.3616
            47  C1z C    15.7105  -17.1571
            48  C1y C    14.3386  -15.6051
            49  O1a O    14.9994  -14.4047
            50  C1x C    12.9737  -15.6418
            51  C1x C    15.0230  -16.7750
            52  C1a C    16.0987  -17.8222
            53  O1a O    15.3219  -17.8560
            54  C1y C    13.6599  -16.0192
            55  O1a O    15.0147  -15.9854
            56  C7x C    14.3609  -17.1732
            57  O7x O    13.6747  -16.7916
            58  O7x O    14.3709  -17.9554
            59  C1z C    18.9997   -9.7848
            60  C1y C    18.3297   -9.3901
            61  C1x C    18.9997  -10.5644
            62  C1x C    19.6797   -9.4046
            63  C2y C    17.6496   -9.7668
            64  C1x C    18.3408   -8.6069
            65  C1x C    18.3117  -10.9405
            66  C1x C    19.6832   -8.6249
            67  C1z C    17.6309  -10.5458
            68  C2x C    16.9687   -9.3714
            69  C1z C    19.0252   -8.2407
            70  C1z C    16.9653  -10.9371
            71  C1a C    17.6309  -11.3249
            72  C1x C    16.2927   -9.7634
            73  C1a C    19.4088   -7.5625
            74  C1a C    18.6222   -7.5625
            75  C1y C    16.2927  -10.5347
            76  C1x C    16.9653  -11.7127
            77  C1a C    16.9584  -10.1394
            78  C1z C    15.6153  -10.9267
            79  C1x C    16.2775  -12.1004
            80  C1y C    15.6084  -11.7093
            81  C1x C    14.9316  -10.5347
            82  C1a C    15.6008  -10.1394
            83  C1z C    14.9316  -12.1004
            84  C1y C    14.2515  -10.9267
            85  C1y C    14.2515  -11.7093
            86  C1b C    15.1328  -12.8615
            87  C1a C    14.7270  -12.8615
            88  O1a O    13.5782  -10.5347
            89  O2x O    13.5782  -12.1004
            90  O1a O    15.5167  -13.5333
            91  C7x C    20.8625  -10.4583
            92  O7x O    21.6792   -9.9708
BOND        102
            1     2   1 1 #Up
            2     2   3 1
            3     4   9 1 #Up
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     5   7 1
            8    34  39 1 #Up
            9    35  40 1 #Up
            10   36  41 1
            11   36  42 2
            12   37  43 1
            13   37  44 1
            14   38  45 1 #Down
            15   40  46 1
            16   41  47 1
            17   43  48 1
            18   43  49 1 #Down
            19   44  50 1
            20   47  51 1
            21   47  52 1 #Down
            22   47  53 1 #Up
            23   48  54 1
            24   48  55 1 #Up
            25   51  56 1
            26   54  57 1 #Up
            27   56  58 2
            28   35  38 1
            29   50  54 1
            30   56  57 1
            31   16  18 1 #Down
            32   15  16 1
            33   10  11 1
            34   10  12 1
            35   11  13 1
            36   11  14 1 #Down
            37   12  15 1
            38   13  16 1
            39   13  17 1 #Up
            40   20  19 1 #Up
            41   20  21 1
            42   20  22 1
            43   21  23 1
            44   21  24 1 #Down
            45   22  25 1
            46   23  26 1
            47   23  27 1 #Down
            48   25  28 1 #Down
            49   25  26 1
            50   29  30 1
            51   29  31 1
            52   30  33 1 #Down
            53   30  34 1
            54   31  35 1
            55   32  36 1
            56   59  60 1
            57   59  61 1
            58   59  62 1
            59   60  63 1
            60   60  64 1
            61   61  65 1
            62   62  66 1
            63   63  67 1
            64   63  68 2
            65   64  69 1
            66   67  70 1
            67   67  71 1 #Down
            68   68  72 1
            69   69  73 1
            70   69  74 1
            71   70  75 1
            72   70  76 1
            73   70  77 1 #Up
            74   75  78 1
            75   76  79 1
            76   78  80 1
            77   78  81 1
            78   78  82 1 #Up
            79   80  83 1
            80   81  84 1
            81   83  85 1
            82   83  86 1 #Down
            83   83  87 1 #Up
            84   84  88 1 #Up
            85   85  89 1 #Up
            86   65  67 1
            87   66  69 1
            88   72  75 1
            89   79  80 1
            90   84  85 1
            91   29  89 1 #Up
            92   37  33 1 #Up
            93   86  90 1
            94   26  32 1 #Up
            95   34  38 1
            96   10  27 1 #Up
            97    3  19 1 #Down
            98    5   8 1 #Up
            99   59  91 1 #Up
            100   6   7 1
            101  92  91 2
            102  91   8 1


entry: C08988
name: --- - Ursolic acid
formula: C30H48O3
kcf:
ATOM        33
            1   C1z C     7.2177  -11.7755
            2   C1y C     6.5073  -11.3548
            3   C1x C     7.2073  -12.5962
            4   C1x C     7.9349  -11.3755
            5   C6a C     7.9280  -12.1893
            6   C2y C     5.7901  -11.7549
            7   C1y C     6.5211  -10.5307
            8   C1x C     6.4901  -13.0031
            9   C1x C     7.9487  -10.5514
            10  O6a O     7.9280  -13.0169
            11  O6a O     8.6487  -11.7721
            12  C1z C     5.7797  -12.5790
            13  C2x C     5.0763  -11.3376
            14  C1y C     7.2384  -10.1273
            15  C1a C     5.8073  -10.1031
            16  C1z C     5.0625  -12.9928
            17  C1a C     5.7694  -13.4066
            18  C1x C     4.3556  -11.7445
            19  C1a C     7.2522   -9.2962
            20  C1y C     4.3487  -12.5721
            21  C1x C     5.0625  -13.8204
            22  C1a C     5.0556  -12.1583
            23  C1z C     3.6280  -12.9859
            24  C1x C     4.3418  -14.2307
            25  C1y C     3.6246  -13.8135
            26  C1x C     2.9177  -12.5686
            27  C1a C     3.6211  -12.1549
            28  C1z C     2.9177  -14.2273
            29  C1x C     2.1970  -12.9859
            30  C1y C     2.1970  -13.8135
            31  C1a C     2.6901  -15.0273
            32  C1a C     3.1246  -15.0273
            33  O1a O     1.4763  -14.2273
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1 #Down
            19   16  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   28  32 1
            32   30  33 1 #Up
            33    8  12 1
            34    9  14 1
            35   18  20 1
            36   24  25 1
            37   29  30 1


entry: C08989
name: --- - Virgaureasaponin I
formula: C59H96O27
kcf:
ATOM        86
            1   C1y C    19.2750  -16.7875
            2   C1y C    19.9901  -16.3723
            3   O2x O    19.2833  -17.6202
            4   O2a O    19.9781  -15.5461
            5   C1y C    20.7091  -16.7755
            6   C1y C    20.0043  -18.0199
            7   C1y C    19.9650  -14.7146
            8   C1y C    20.7160  -17.6037
            9   O1a O    21.4229  -16.3557
            10  C1a C    20.0144  -18.8497
            11  C1y C    20.6644  -14.2739
            12  O2x O    19.2340  -14.3173
            13  O1a O    21.4363  -18.0116
            14  C1y C    20.6431  -13.4417
            15  O1a O    21.4012  -14.6610
            16  C1y C    19.2039  -13.4935
            17  C1y C    19.9137  -13.0500
            18  O1a O    21.3461  -13.0030
            19  C1a C    18.4712  -13.0992
            20  O2a O    19.8855  -12.2226
            21  C1y C    20.5946  -11.7874
            22  C1y C    20.5732  -10.9551
            23  O2x O    21.3173  -12.1840
            24  C1y C    21.2772  -10.5305
            25  O1a O    19.8439  -10.5635
            26  C1x C    22.0203  -11.7454
            27  O2a O    21.2558   -9.6982
            28  C1y C    21.9969  -10.9168
            29  C1y C    21.9601   -9.2643
            30  O1a O    22.7097  -10.4835
            31  C1y C    21.9367   -8.4357
            32  O2x O    22.6911   -9.6616
            33  C1y C    22.6501   -7.9941
            34  O1a O    21.2037   -8.0419
            35  C1y C    23.3941   -9.2230
            36  C1y C    23.3738   -8.3961
            37  O1a O    22.6193   -7.1701
            38  C1a C    24.1216   -9.6183
            39  O1a O    24.0798   -7.9591
            40  C1z C    17.1414  -16.3844
            41  C1y C    16.4430  -15.9708
            42  C1y C    17.1379  -17.2121
            43  C1x C    17.8661  -15.9888
            44  C2y C    15.7224  -16.3656
            45  C1x C    16.4540  -15.1466
            46  C1x C    16.4284  -17.6228
            47  C1x C    17.8772  -15.1645
            48  C1z C    15.7148  -17.1975
            49  C2x C    15.0129  -15.9556
            50  C1z C    17.1753  -14.7434
            51  C1z C    14.9943  -17.6076
            52  C1a C    15.7003  -18.0219
            53  C1x C    14.2958  -16.3587
            54  C1a C    17.5777  -14.0228
            55  C1a C    16.7500  -14.0228
            56  C1y C    14.2848  -17.1865
            57  C1x C    14.9943  -18.4395
            58  C1a C    14.9866  -16.7764
            59  C1z C    13.5600  -17.6008
            60  C1x C    14.2772  -18.8461
            61  C1y C    13.5566  -18.4284
            62  C1x C    12.8430  -17.1865
            63  C1a C    13.5566  -16.7764
            64  C1z C    12.8430  -18.8461
            65  C1y C    12.1224  -17.6008
            66  C1y C    12.1224  -18.4284
            67  C1b C    13.0539  -19.6406
            68  C1a C    12.4294  -19.5633
            69  O1a O    11.4053  -17.1865
            70  O2a O    11.4050  -18.8450
            71  C1y C    10.6822  -19.2587
            72  O2x O     9.9624  -18.8501
            73  C1y C    10.6876  -20.0820
            74  C1y C     9.2443  -19.2627
            75  C1y C     9.9740  -20.5020
            76  O1a O    11.4036  -20.4973
            77  C1y C     9.2526  -20.0877
            78  C1b C     8.5264  -18.8504
            79  O1a O     9.9691  -21.3280
            80  O1a O     8.5365  -20.5052
            81  O1a O     8.5258  -18.0259
            82  C7a C    17.8500  -16.7917
            83  O7a O    18.5625  -16.3792
            84  O1a O    17.1333  -18.0333
            85  O7a O    17.8513  -17.6167
            86  O1a O    13.6333  -20.2208
BOND        95
            1     5   8 1
            2     5   9 1 #Up
            3     6  10 1 #Up
            4     7  11 1
            5     7  12 1
            6     8  13 1 #Up
            7    11  14 1
            8    11  15 1 #Up
            9    12  16 1
            10   14  17 1
            11   14  18 1 #Up
            12   16  19 1 #Up
            13   17  20 1 #Down
            14   21  20 1 #Up
            15   21  22 1
            16   21  23 1
            17   22  24 1
            18   22  25 1 #Down
            19   23  26 1
            20   24  27 1 #Up
            21   24  28 1
            22   29  27 1 #Up
            23   28  30 1 #Down
            24   29  31 1
            25   29  32 1
            26   31  33 1
            27   31  34 1 #Down
            28   32  35 1
            29   33  36 1
            30   33  37 1 #Down
            31   35  38 1 #Down
            32   36  39 1 #Up
            33    6   8 1
            34   16  17 1
            35   26  28 1
            36   35  36 1
            37    1   2 1
            38   40  41 1
            39   40  42 1
            40   40  43 1
            41   41  44 1
            42   41  45 1
            43   42  46 1
            44   43  47 1
            45   44  48 1
            46   44  49 2
            47   45  50 1
            48   48  51 1
            49   48  52 1 #Down
            50   49  53 1
            51   50  54 1
            52   50  55 1
            53   51  56 1
            54   51  57 1
            55   51  58 1 #Up
            56   56  59 1
            57   57  60 1
            58   59  61 1
            59   59  62 1
            60   59  63 1 #Up
            61   61  64 1
            62   62  65 1
            63   64  66 1
            64   64  67 1 #Down
            65   64  68 1 #Up
            66   65  69 1 #Up
            67   66  70 1 #Up
            68   71  70 1 #Up
            69   71  72 1
            70   71  73 1
            71   72  74 1
            72   73  75 1
            73   73  76 1 #Down
            74   74  77 1
            75   74  78 1 #Up
            76   75  79 1 #Up
            77   77  80 1 #Down
            78   78  81 1
            79   46  48 1
            80   47  50 1
            81   53  56 1
            82   60  61 1
            83   65  66 1
            84   75  77 1
            85    1   3 1
            86   82  40 1
            87    2   4 1 #Down
            88   82  83 1
            89    1  83 1 #Up
            90    2   5 1
            91   42  84 1 #Down
            92    3   6 1
            93   82  85 2
            94    7   4 1 #Down
            95   67  86 1


entry: C08990
name: --- - Yiamoloside B
formula: C43H68O15
kcf:
ATOM        58
            1   C1z C    21.3741  -11.7836
            2   C7a C    21.7787  -11.0635
            3   C1a C    20.9537  -11.0635
            4   O7a O    21.5620  -10.2635
            5   O7a O    22.6037  -11.0635
            6   C1a C    23.0120  -11.7760
            7   C1y C    12.0292  -17.9333
            8   O2x O    11.3140  -17.5125
            9   C1y C    12.0216  -18.7650
            10  C1y C    10.5913  -17.9234
            11  C1y C    11.3003  -19.1712
            12  O1a O    12.7335  -19.1797
            13  C1y C    10.5867  -18.7534
            14  C1b C     9.8778  -17.5056
            15  O1a O    11.2941  -19.9981
            16  O1a O     9.8747  -19.1624
            17  O1a O     9.8840  -16.6787
            18  C1y C    14.9042  -16.2833
            19  O2x O    14.1913  -15.8697
            20  C1y C    14.9029  -17.1178
            21  C1y C    13.4683  -16.2854
            22  C1y C    14.1833  -17.5276
            23  O1a O    15.6157  -17.5314
            24  C1y C    13.4704  -17.1139
            25  C1b C    12.7554  -15.8718
            26  O1a O    14.1855  -18.3561
            27  O2a O    12.7491  -17.5266
            28  O1a O    12.7502  -15.0415
            29  C1y C    20.6397  -13.0043
            30  C2y C    19.9224  -13.4112
            31  C1z C    21.3466  -13.4284
            32  C1x C    20.6500  -12.1836
            33  C1z C    19.9155  -14.2319
            34  C2x C    19.2155  -12.9905
            35  C1x C    21.3397  -14.2491
            36  C1x C    22.0672  -13.0216
            37  C6a C    22.0569  -13.8388
            38  C1z C    19.1948  -14.6422
            39  C1x C    20.6224  -14.6526
            40  C1a C    19.9086  -15.0560
            41  C1x C    18.4914  -13.3974
            42  C1x C    22.0776  -12.2009
            43  O6a O    22.0535  -14.6664
            44  O6a O    22.7776  -13.4319
            45  C1y C    18.4845  -14.2216
            46  C1x C    19.1948  -15.4664
            47  C1a C    19.1879  -13.8112
            48  C1z C    17.7707  -14.6353
            49  C1x C    18.4776  -15.8767
            50  C1y C    17.7672  -15.4595
            51  C1x C    17.0603  -14.2181
            52  C1a C    17.7638  -13.8078
            53  C1z C    17.0603  -15.8767
            54  C1x C    16.3362  -14.6353
            55  C1y C    16.3362  -15.4595
            56  C1a C    16.6328  -16.5871
            57  C1a C    17.2638  -16.6733
            58  O2a O    15.6224  -15.8767
BOND        64
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     2   4 2
            4     2   5 1
            5     5   6 1
            6    21  24 1
            7    21  25 1 #Up
            8    22  26 1 #Up
            9    24  27 1 #Up
            10   25  28 1
            11   22  24 1
            12   11  13 1
            13    7   8 1
            14    7   9 1
            15    8  10 1
            16    9  11 1
            17    9  12 1 #Down
            18   10  13 1
            19   10  14 1 #Up
            20   11  15 1 #Up
            21   13  16 1 #Up
            22   14  17 1
            23   18  19 1
            24   18  20 1
            25   19  21 1
            26   29  30 1
            27   29  31 1
            28   29  32 1
            29   30  33 1
            30   30  34 2
            31   31  35 1
            32   31  36 1
            33   31  37 1 #Up
            34   32   1 1
            35   33  38 1
            36   33  39 1
            37   33  40 1 #Down
            38   34  41 1
            39   36  42 1
            40   37  43 2
            41   37  44 1
            42   38  45 1
            43   38  46 1
            44   38  47 1 #Up
            45   45  48 1
            46   46  49 1
            47   48  50 1
            48   48  51 1
            49   48  52 1 #Up
            50   50  53 1
            51   51  54 1
            52   53  55 1
            53   53  56 1
            54   53  57 1
            55   55  58 1 #Up
            56   35  39 1
            57    1  42 1
            58   41  45 1
            59   49  50 1
            60   54  55 1
            61   20  22 1
            62   18  58 1 #Up
            63    7  27 1 #Up
            64   20  23 1 #Down


entry: C08991
name: --- - Ziziphin
formula: C51H80O18
kcf:
ATOM        69
            1   C1y C    11.3218  -18.3431
            2   C1y C    10.5972  -17.9309
            3   O2x O    11.3282  -19.1708
            4   C1y C     9.8888  -18.3542
            5   O1a O    10.5908  -17.1033
            6   C1y C    10.6135  -19.5933
            7   C1y C     9.8952  -19.1853
            8   O1a O     9.1578  -17.9456
            9   C1a C    10.6199  -20.4209
            10  O1a O     9.1846  -19.6044
            11  C1y C    14.1750  -16.6500
            12  C1y C    14.1896  -17.4759
            13  O2x O    13.4502  -16.2471
            14  C1y C    13.4823  -17.9007
            15  O1a O    14.9157  -17.8792
            16  C1x C    12.7441  -16.6745
            17  C1y C    12.7587  -17.5005
            18  O1a O    13.4952  -18.7298
            19  O2a O    12.0496  -17.9369
            20  C1z C    19.1970  -14.5931
            21  C1y C    19.2039  -13.7723
            22  C1z C    18.4824  -14.9997
            23  C1x C    20.1081  -14.5856
            24  C1x C    19.9080  -15.0177
            25  C1y C    19.9260  -13.3656
            26  C1x C    18.4970  -13.3518
            27  C1y C    17.7755  -14.5821
            28  C1x C    18.4824  -15.8275
            29  C1a C    18.4680  -14.1685
            30  C1z C    20.6329  -13.7826
            31  O2x O    20.6225  -14.6069
            32  C1z C    19.9363  -12.5414
            33  C1x C    17.7755  -13.7543
            34  C1z C    17.0541  -14.9962
            35  C1x C    17.7611  -16.2375
            36  O2x O    21.3585  -13.3905
            37  O2a O    19.9329  -11.5018
            38  C1x C    20.6543  -12.1382
            39  C1a C    19.2184  -12.1237
            40  C1y C    17.0466  -15.8240
            41  C1x C    16.3321  -14.5787
            42  C1a C    17.0431  -14.1651
            43  C1y C    21.3620  -12.5627
            44  C1y C    19.2073  -11.0912
            45  C1z C    16.3321  -16.2375
            46  C1x C    15.6141  -14.9962
            47  C2b C    22.0764  -12.1451
            48  C1y C    19.2073  -10.2599
            49  O2x O    18.4893  -11.5129
            50  C1y C    15.6141  -15.8240
            51  C1a C    16.6970  -16.9520
            52  C1a C    15.9876  -16.9083
            53  C2c C    22.7944  -12.5593
            54  C1y C    18.4893   -9.8464
            55  O7a O    19.9294   -9.8499
            56  C1y C    17.7755  -11.0912
            57  O2a O    14.8961  -16.2375
            58  C1a C    23.5131  -12.1451
            59  C1a C    22.7944  -13.3905
            60  C1y C    17.7755  -10.2676
            61  O7a O    18.4893   -9.0186
            62  C7a C    20.6405  -10.2599
            63  C1a C    17.0575  -11.5129
            64  O1a O    17.0610   -9.8574
            65  C7a C    19.2039   -8.6115
            66  C1a C    21.3585   -9.8464
            67  O7a O    20.6440  -11.0877
            68  C1a C    19.2039   -7.7719
            69  O7a O    19.9294   -9.0152
BOND        77
            1    12  15 1 #Down
            2    13  16 1
            3    14  17 1
            4    14  18 1 #Up
            5    17  19 1 #Up
            6    16  17 1
            7     7  10 1 #Down
            8     6   7 1
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    2   5 1 #Up
            13    3   6 1
            14    4   7 1
            15    4   8 1 #Up
            16    6   9 1 #Up
            17   11  12 1
            18   11  13 1
            19   12  14 1
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Up
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   22  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   30  23 1 #Up
            30   24  31 1
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   28  35 1
            35   30  36 1
            36   32  37 1 #Up
            37   32  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   34  41 1
            41   34  42 1 #Up
            42   36  43 1
            43   44  37 1 #Down
            44   40  45 1
            45   41  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1
            49   45  50 1
            50   45  51 1
            51   45  52 1
            52   47  53 2
            53   48  54 1
            54   48  55 1 #Up
            55   49  56 1
            56   50  57 1 #Up
            57   53  58 1
            58   53  59 1
            59   54  60 1
            60   54  61 1 #Up
            61   55  62 1
            62   56  63 1 #Up
            63   60  64 1 #Down
            64   61  65 1
            65   62  66 1
            66   62  67 2
            67   65  68 1
            68   65  69 2
            69   25  30 1
            70   27  33 1
            71   30  31 1
            72   35  40 1
            73   38  43 1
            74   46  50 1
            75   56  60 1
            76   11  57 1 #Up
            77    1  19 1 #Down


entry: C08992
name: --- - Tremetone
formula: C13H14O2
kcf:
ATOM        15
            1   C8y C     0.1000    0.2241
            2   C8y C     0.0966   -0.6034
            3   C1x C     0.8897    0.4724
            4   C8x C    -0.6138    0.6414
            5   O2x O     0.8828   -0.8621
            6   C8x C    -0.6138   -1.0207
            7   C1y C     1.3724   -0.2000
            8   C8y C    -1.3345    0.2241
            9   C8x C    -1.3345   -0.6034
            10  C2c C     2.2034   -0.2034
            11  C5a C    -2.0483    0.6414
            12  C1a C     2.6103   -0.9207
            13  C2a C     2.6172    0.5138
            14  C1a C    -2.0483    1.4690
            15  O5a O    -2.7690    0.2241
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1 #Down
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 2
            15    5   7 1
            16    8   9 1


entry: C08993
name: --- - Vignafuran
formula: C16H14O4
kcf:
ATOM        20
            1   C8y C     1.0862   -0.1207
            2   C8y C     0.2552   -0.1172
            3   C8y C     1.5000    0.5966
            4   C8x C     1.4931   -0.8414
            5   O2x O    -0.2310   -0.7828
            6   C8x C    -0.2241    0.5552
            7   C8x C     2.3310    0.5897
            8   O2a O     1.0862    1.3138
            9   C8x C     2.3207   -0.8483
            10  C8y C    -1.0172   -0.5207
            11  C8y C    -1.0103    0.3069
            12  C8y C     2.7379   -0.1310
            13  C1a C     1.5035    2.0310
            14  C8x C    -1.7276   -0.9379
            15  C8x C    -1.7276    0.7172
            16  O1a O     3.5724   -0.1345
            17  C8y C    -2.4483   -0.5241
            18  C8x C    -2.4483    0.3069
            19  O2a O    -3.1655   -0.9414
            20  C1a C    -3.8862   -0.5241
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   15  18 2
            18   17  19 1
            19   19  20 1
            20    9  12 2
            21   10  11 2
            22   17  18 1


entry: C08994
name: --- - Aloesin
formula: C19H22O9
kcf:
ATOM        28
            1   C1y C     3.6535  -11.7235
            2   C1y C     2.9427  -11.2977
            3   C1y C     2.9587  -10.4686
            4   C1y C     3.6852  -10.0660
            5   C1y C     4.3957  -10.4964
            6   O2x O     4.3796  -11.3255
            7   O1a O     2.2206  -11.6966
            8   O1a O     2.2524  -10.0383
            9   O1a O     3.7013   -9.2370
            10  C1b C     5.1223  -10.0938
            11  O1a O     5.1368   -9.2689
            12  C8y C     3.6403  -12.5513
            13  C8y C     2.9287  -12.9827
            14  C8x C     2.9458  -13.8117
            15  C8y C     3.6744  -14.2093
            16  C8y C     4.3649  -12.9531
            17  C8y C     4.3785  -13.7822
            18  C8y C     5.0996  -14.1830
            19  C8x C     5.8114  -13.7588
            20  C8y C     5.7978  -12.9297
            21  O2x O     5.0724  -12.5249
            22  C1a C     3.6935  -15.0382
            23  O1a O     2.2018  -12.5806
            24  C1b C     6.5095  -12.5014
            25  C5a C     7.2348  -12.9063
            26  C1a C     7.9466  -12.4779
            27  O5a O     7.2484  -13.7353
            28  O5x O     5.1131  -15.0121
BOND        30
            1     4   5 1
            2     5   6 1
            3     6   1 1
            4     2   7 1 #Down
            5     3   8 1 #Up
            6     4   9 1 #Down
            7     5  10 1 #Up
            8    10  11 1
            9     1  12 1 #Up
            10    1   2 1
            11    2   3 1
            12    3   4 1
            13   15  17 1
            14   24  25 1
            15   16  12 1
            16   25  26 1
            17   12  13 2
            18   25  27 2
            19   16  17 2
            20   18  28 2
            21   17  18 1
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   21  16 1
            26   15  22 1
            27   13  14 1
            28   13  23 1
            29   14  15 2
            30   20  24 1


entry: C08995
name: --- - Aurasperone D
formula: C31H24O10
kcf:
ATOM        41
            1   C8y C     0.0833  -15.6083
            2   C8x C     0.0833  -16.4375
            3   C8y C     0.8037  -16.8542
            4   C8x C     0.8037  -15.1958
            5   C8y C     1.5199  -15.6083
            6   C8y C     1.5163  -16.4375
            7   C8y C     2.2290  -16.8572
            8   C8y C     2.2361  -15.1989
            9   C8y C     2.9530  -15.6144
            10  C8y C     2.9455  -16.4414
            11  C8y C     3.6585  -16.8635
            12  C8x C     4.3790  -16.4543
            13  C8y C     4.3865  -15.6273
            14  O2x O     3.6734  -15.2095
            15  C8y C     2.2396  -14.3697
            16  O1a O     2.2274  -17.6864
            17  O1a O     0.8056  -17.6833
            18  O5x O     3.6511  -17.6926
            19  C8y C     2.9582  -13.9598
            20  C8x C     1.5287  -13.1246
            21  C8y C     1.5251  -13.9537
            22  C8y C     2.2449  -12.7151
            23  C8y C     2.9584  -13.1331
            24  C8y C     3.6793  -12.7277
            25  C8x C     2.2522  -11.8876
            26  C8y C     2.9730  -11.4781
            27  C8y C     3.6845  -11.9031
            28  C8y C     4.4069  -11.4968
            29  C8x C     4.4176  -10.6696
            30  C8y C     3.7061  -10.2487
            31  O2x O     2.9838  -10.6509
            32  O5x O     5.1200  -11.9227
            33  C1a C     3.7169   -9.4196
            34  O1a O     4.3947  -13.1456
            35  O2a O     3.6754  -14.3791
            36  O2a O     0.8058  -14.3691
            37  O2a O    -0.6351  -15.1955
            38  C1a C     5.1088  -15.2213
            39  C1a C     0.0879  -13.9511
            40  C1a C     4.3955  -13.9651
            41  C1a C    -1.3539  -15.6076
BOND        46
            1     4   1 2
            2    15  19 2
            3    19  23 1
            4    22  20 1
            5    20  21 2
            6    21  15 1
            7     1   2 1
            8     2   3 2
            9     3   6 1
            10   22  23 1
            11   23  24 2
            12   24  27 1
            13   26  25 1
            14   25  22 2
            15    9  10 2
            16   10  11 1
            17   11  12 1
            18   12  13 2
            19   13  14 1
            20   14   9 1
            21   26  27 2
            22   27  28 1
            23   28  29 1
            24   29  30 2
            25   30  31 1
            26   31  26 1
            27    5   6 1
            28   28  32 2
            29    8  15 1
            30   30  33 1
            31    6   7 2
            32   24  34 1
            33    7  16 1
            34   19  35 1
            35    7  10 1
            36   21  36 1
            37    3  17 1
            38    1  37 1
            39    9   8 1
            40   13  38 1
            41   11  18 2
            42   36  39 1
            43    8   5 2
            44   35  40 1
            45    5   4 1
            46   37  41 1


entry: C08996
name: --- - Biflorin
formula: C16H18O9
kcf:
ATOM        25
            1   C1y C     4.3627  -11.9358
            2   O2x O     3.6489  -11.5220
            3   C1y C     4.3627  -12.7599
            4   C1y C     2.9317  -11.9358
            5   C1y C     3.6489  -13.1737
            6   O1a O     5.0765  -13.1737
            7   C1y C     2.9317  -12.7599
            8   C1b C     2.2179  -11.5220
            9   O1a O     3.6489  -13.9978
            10  O1a O     2.2179  -13.1737
            11  O1a O     1.5041  -11.9358
            12  C8y C     5.0776  -11.5239
            13  C8y C     5.7972  -11.9185
            14  C8y C     5.0627  -10.6909
            15  C8y C     6.5075  -11.4944
            16  O1a O     5.8144  -12.7496
            17  C8x C     5.7696  -10.2599
            18  O1a O     4.3351  -10.2875
            19  C8y C     6.4972  -10.6668
            20  C8y C     7.2282  -11.8944
            21  O2x O     7.2075  -10.2427
            22  C8x C     7.9386  -11.4737
            23  O5x O     7.2420  -12.7220
            24  C8y C     7.9282  -10.6461
            25  C1a C     8.6420  -10.2185
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12    1  12 1 #Up
            13   12  13 2
            14   12  14 1
            15   13  15 1
            16   13  16 1
            17   14  17 2
            18   14  18 1
            19   15  19 2
            20   15  20 1
            21   19  21 1
            22   20  22 1
            23   20  23 2
            24   21  24 1
            25   24  25 1
            26   17  19 1
            27   22  24 2


entry: C08997
name: --- - Butyrylmallotochromene
formula: C26H30O8
kcf:
ATOM        34
            1   C8y C     2.0750   -9.3458
            2   C8y C     2.0875  -10.1292
            3   C8y C     2.7745  -10.5542
            4   C8y C     2.7745   -8.9458
            5   C8y C     3.4657   -9.3458
            6   C8y C     3.4622  -10.1542
            7   C2x C     4.1582  -10.5572
            8   C2x C     4.8578  -10.1603
            9   C1z C     4.8613   -9.3519
            10  O2x O     4.1653   -8.9489
            11  O1a O     2.7765  -11.3583
            12  C5a C     2.7756   -8.1417
            13  O5a O     2.0783   -7.7366
            14  C1b C     3.4697   -7.7384
            15  C1b C     4.1670   -8.1435
            16  C1a C     4.8653   -7.7402
            17  C1a C     5.5608   -8.9550
            18  C1a C     5.5338   -9.8036
            19  O1a O     1.3774   -8.9455
            20  C8y C    -1.4125   -9.3917
            21  C8y C    -1.4125  -10.1958
            22  C8y C    -0.7130  -10.6000
            23  C8y C    -0.0176  -10.1958
            24  C8y C    -0.0176   -9.3917
            25  C8y C    -0.7130   -8.9917
            26  C1b C     1.0721  -10.7411
            27  O1a O     0.6763   -8.9922
            28  C5a C    -0.7119   -8.1833
            29  O1a O    -2.1101   -8.9913
            30  C1a C    -2.1101  -10.6004
            31  O2a O    -0.7119  -11.4042
            32  C1a C    -1.4092  -11.8092
            33  O5a O    -1.4092   -7.7824
            34  C1a C    -0.0178   -7.7842
BOND        36
            1     5   6 2
            2     9  17 1
            3     6   7 1
            4     9  18 1
            5     7   8 2
            6     1  19 1
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    3  11 1
            11    1   2 1
            12   20  21 1
            13   21  22 2
            14   22  23 1
            15   23  24 2
            16   24  25 1
            17   25  20 2
            18    4  12 1
            19   23  26 1
            20   26   2 1
            21    2   3 2
            22   24  27 1
            23   12  13 2
            24   25  28 1
            25    3   6 1
            26   20  29 1
            27   12  14 1
            28   21  30 1
            29    5   4 1
            30   22  31 1
            31   14  15 1
            32   31  32 1
            33    4   1 2
            34   28  33 2
            35   15  16 1
            36   28  34 1


entry: C08998
name: --- - Cannabichromene
formula: C21H30O2
kcf:
ATOM        23
            1   C8y C    -0.2034   -0.6621
            2   C8y C    -0.2172    0.1552
            3   C2x C     0.5103   -1.0552
            4   C8y C    -0.9000   -1.0862
            5   O2x O     0.4828    0.5793
            6   C8x C    -0.9379    0.5517
            7   C2x C     1.2103   -0.6379
            8   C8x C    -1.6172   -0.7000
            9   O1a O    -0.8793   -1.9069
            10  C1z C     1.1966    0.1793
            11  C8y C    -1.6379    0.1241
            12  C1b C     1.9000    0.6034
            13  C1a C     1.1966    1.1379
            14  C1b C    -2.3586    0.5172
            15  C1b C     2.6207    0.2034
            16  C1b C    -3.0621    0.0897
            17  C2b C     3.3241    0.6310
            18  C1b C    -3.7828    0.4828
            19  C2c C     4.0414    0.2276
            20  C1b C    -4.4828    0.0552
            21  C1a C     4.7448    0.6552
            22  C1a C     4.0552   -0.5931
            23  C1a C    -5.2035    0.4483
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 1 #Either
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23    7  10 1
            24    8  11 1


entry: C08999
name: --- - Capillarisin
formula: C16H12O7
kcf:
ATOM        23
            1   C8y C    -0.9379    0.5621
            2   C8y C    -0.9276   -0.2621
            3   O2x O    -0.2276    0.9862
            4   C8x C    -1.6655    0.9690
            5   C8y C    -1.6379   -0.6897
            6   C8y C    -0.2069   -0.6621
            7   C8y C     0.4931    0.5828
            8   C8y C    -2.3759    0.5414
            9   C8y C    -2.3621   -0.2897
            10  O1a O    -1.6207   -1.5138
            11  C8x C     0.5034   -0.2414
            12  O5x O    -0.1931   -1.4931
            13  O2a O     1.2000    1.0035
            14  O1a O    -3.0966    0.9414
            15  O2a O    -3.0690   -0.7172
            16  C8y C     1.9207    0.6000
            17  C1a C    -3.7897   -0.3172
            18  C8x C     1.9310   -0.2207
            19  C8x C     2.6276    1.0276
            20  C8x C     2.6483   -0.6241
            21  C8x C     3.3483    0.6241
            22  C8y C     3.3586   -0.2034
            23  O1a O     4.0793   -0.6069
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23    7  11 2
            24    8   9 1
            25   21  22 1


entry: C09000
name: --- - Cimifugin
formula: C16H18O6
kcf:
ATOM        22
            1   C8y C     5.7793  -11.9949
            2   C8y C     5.0621  -12.4087
            3   C8y C     5.7828  -11.1708
            4   C8y C     6.4931  -12.4087
            5   C8y C     4.3448  -11.9984
            6   O2a O     5.0655  -13.2398
            7   C8x C     5.0621  -10.7501
            8   O2x O     6.5000  -10.7570
            9   C8x C     7.2103  -12.0018
            10  O5x O     6.4897  -13.2398
            11  C8y C     4.3483  -11.1639
            12  C1x C     3.5517  -12.2536
            13  C1a C     4.3483  -13.6570
            14  C8y C     7.2138  -11.1742
            15  O2x O     3.5517  -10.9018
            16  C1y C     3.0621  -11.5777
            17  C1b C     7.9310  -10.7639
            18  C1d C     2.2345  -11.5742
            19  O1a O     8.6483  -11.1811
            20  C1a C     1.8172  -10.8570
            21  C1a C     1.8172  -12.2915
            22  O1a O     1.4966  -11.5880
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 1
            22    7  11 2
            23    9  14 2
            24   15  16 1


entry: C09001
name: --- - 5,7-Dihydroxychromone
formula: C9H6O4
kcf:
ATOM        13
            1   C8y C     0.1586   -0.2241
            2   C8y C     0.1862    0.6000
            3   C8y C    -0.5690   -0.6172
            4   C8y C     0.8586   -0.6621
            5   C8x C    -0.5207    1.0379
            6   O2x O     0.9172    0.9897
            7   C8x C    -1.2759   -0.1862
            8   O1a O    -0.5931   -1.4414
            9   C8x C     1.5897   -0.2759
            10  O5x O     0.8310   -1.4897
            11  C8y C    -1.2517    0.6448
            12  C8x C     1.6172    0.5517
            13  O1a O    -1.9517    1.0759
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13    7  11 1
            14    9  12 2


entry: C09002
name: --- - 8-(3,3-Dimethylallyl)spatheliachromene
formula: C20H22O4
kcf:
ATOM        24
            1   C8y C     0.6552   -0.0793
            2   C8y C    -0.0552    0.3517
            3   C8y C     0.6345   -0.9034
            4   O2x O     1.3828    0.3138
            5   C8y C    -0.7828   -0.0483
            6   C1b C    -0.0345    1.1828
            7   C8y C    -0.0931   -1.3035
            8   C8y C     1.3414   -1.3379
            9   C8y C     2.0897   -0.1138
            10  C8y C    -0.8000   -0.8759
            11  O2x O    -1.4897    0.3793
            12  C2b C     0.6931    1.5828
            13  O1a O    -0.1103   -2.1345
            14  C8x C     2.0655   -0.9414
            15  O5x O     1.3172   -2.1655
            16  C1a C     2.8138    0.2793
            17  C2x C    -1.5241   -1.2759
            18  C1z C    -2.2172   -0.0172
            19  C2c C     0.7103    2.4103
            20  C2x C    -2.2345   -0.8448
            21  C1a C    -2.9207    0.4138
            22  C1a C    -2.8828   -0.5207
            23  C1a C     1.4379    2.8069
            24  C1a C     0.0000    2.8379
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 2
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24    7  10 2
            25    9  14 2
            26   18  20 1


entry: C09003
name: --- - 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid
formula: C17H20O3
kcf:
ATOM        20
            1   C8x C     3.3417   -8.2167
            2   C8y C     3.3417   -9.0458
            3   C8x C     4.0620   -9.4625
            4   C8y C     4.0620   -7.8042
            5   C8y C     4.7740   -8.2167
            6   C8y C     4.7705   -9.0458
            7   C2x C     5.4874   -9.4655
            8   C2x C     6.2078   -9.0519
            9   C1z C     6.2113   -8.2228
            10  O2x O     5.4944   -7.8072
            11  C6a C     2.6232   -9.4629
            12  O6a O     2.6237  -10.2920
            13  O6a O     1.9044   -9.0466
            14  C1b C     4.0631   -6.9750
            15  C2b C     4.7781   -6.5592
            16  C2c C     4.7791   -5.7301
            17  C1a C     5.4983   -5.3185
            18  C1a C     4.0651   -5.3167
            19  C1a C     6.9317   -7.8133
            20  C1a C     6.9088   -8.6411
BOND        21
            1     9  10 1
            2    10   5 1
            3     2  11 1
            4     1   2 1
            5    11  12 2
            6     2   3 2
            7    11  13 1
            8     3   6 1
            9     4  14 1
            10    5   4 1
            11   14  15 1
            12    4   1 2
            13   15  16 2
            14    5   6 2
            15   16  17 1
            16    6   7 1
            17   16  18 1
            18    7   8 2
            19    9  19 1
            20    8   9 1
            21    9  20 1


entry: C09004
name: --- - Drummondin A
formula: C28H34O8
kcf:
ATOM        36
            1   C8y C     2.9208   -8.8375
            2   C8y C     2.9333   -9.6209
            3   C8y C     3.6203  -10.0459
            4   C8y C     3.6203   -8.4375
            5   C8y C     4.3115   -8.8375
            6   C8y C     4.3080   -9.6459
            7   C2x C     5.0040  -10.0489
            8   C2x C     5.7036   -9.6520
            9   C1z C     5.7071   -8.8436
            10  O2x O     5.0111   -8.4406
            11  O1a O     3.6223  -10.8500
            12  C5a C     3.6214   -7.6334
            13  O5a O     2.9241   -7.2283
            14  C1b C     4.3155   -7.2301
            15  C1b C     5.0128   -7.6352
            16  C1a C     5.7111   -7.2319
            17  O1a O     2.2232   -8.4372
            18  C2y C    -0.5667   -8.8834
            19  C2y C    -0.5667   -9.6875
            20  C5x C     0.1328  -10.0917
            21  C2y C     0.8282   -9.6875
            22  C2y C     0.8282   -8.8834
            23  C1z C     0.1328   -8.4834
            24  C1b C     1.9179  -10.2328
            25  O1a O     1.5221   -8.4839
            26  O1a O    -1.2643   -8.4830
            27  C5a C    -1.2643  -10.0921
            28  C1a C     6.4228   -8.4331
            29  C1a C     6.3930   -9.2170
            30  C1a C    -0.3661   -7.7584
            31  C1a C     0.5537   -7.8430
            32  O5x O     0.1339  -10.9167
            33  O5a O    -1.9796   -9.6810
            34  C1b C    -1.2626  -10.9171
            35  C1b C    -1.9763  -11.3310
            36  C1a C    -2.6916  -10.9199
BOND        38
            1     1   2 1
            2    18  19 2
            3    19  20 1
            4    20  21 1
            5    21  22 2
            6    22  23 1
            7    23  18 1
            8     4  12 1
            9    21  24 1
            10   24   2 1
            11    2   3 2
            12   22  25 1
            13   12  13 2
            14    3   6 1
            15   18  26 1
            16   12  14 1
            17   19  27 1
            18    5   4 1
            19   14  15 1
            20    4   1 2
            21   15  16 1
            22    9  28 1
            23    5   6 2
            24    9  29 1
            25    6   7 1
            26   23  30 1
            27    7   8 2
            28   23  31 1
            29    1  17 1
            30   20  32 2
            31    8   9 1
            32   27  33 2
            33    9  10 1
            34   27  34 1
            35   10   5 1
            36   34  35 1
            37    3  11 1
            38   35  36 1


entry: C09005
name: --- - Encecalin
formula: C14H16O3
kcf:
ATOM        17
            1   C8y C     0.4655   -0.3793
            2   C8y C     0.4966    0.4448
            3   C8x C    -0.2586   -0.7828
            4   C2x C     1.1690   -0.8172
            5   C8x C    -0.2138    0.8828
            6   O2x O     1.2241    0.8345
            7   C8y C    -0.9690   -0.3483
            8   C2x C     1.8966   -0.4276
            9   C8y C    -0.9483    0.4897
            10  C1z C     1.9241    0.4000
            11  C5a C    -1.7000   -0.7483
            12  O2a O    -1.6621    0.9207
            13  C1a C     2.5276    0.9724
            14  C1a C     2.5690   -0.0793
            15  C1a C    -1.7207   -1.5759
            16  O5a O    -2.4069   -0.3138
            17  C1a C    -2.3897    0.5276
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17    7   9 1
            18    8  10 1


entry: C09006
name: --- - Eupatoriochromene
formula: C13H14O3
kcf:
ATOM        16
            1   C8y C     0.3207   -0.3138
            2   C8y C     0.3000    0.5069
            3   C8x C    -0.3793   -0.7517
            4   C2x C     1.0414   -0.7034
            5   C8x C    -0.4276    0.8966
            6   O2x O     0.9966    0.9345
            7   C8y C    -1.1035   -0.3621
            8   C2x C     1.7379   -0.2759
            9   C8y C    -1.1310    0.4621
            10  C1z C     1.7172    0.5414
            11  C5a C    -1.8035   -0.8000
            12  O1a O    -1.8586    0.8517
            13  C1a C     2.4207    0.9724
            14  C1a C     2.4793    0.0690
            15  C1a C    -1.7793   -1.6241
            16  O5a O    -2.5310   -0.4103
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16    7   9 1
            17    8  10 1


entry: C09007
name: --- - Flindersiachromone - 2-(2-Phenylethyl)chromone
formula: C17H14O2
kcf:
ATOM        19
            1   C8y C    -1.6621    0.0517
            2   C8y C    -1.6655   -0.7793
            3   O2x O    -0.9414    0.4655
            4   C8x C    -2.3793    0.4690
            5   C8y C    -0.9483   -1.1931
            6   C8x C    -2.3793   -1.1897
            7   C8y C    -0.2241    0.0448
            8   C8x C    -3.1000    0.0517
            9   C8x C    -0.2276   -0.7862
            10  O5x O    -0.9517   -2.0241
            11  C8x C    -3.1000   -0.7793
            12  C1b C     0.4931    0.4586
            13  C1b C     1.2069    0.0379
            14  C8y C     1.9276    0.4517
            15  C8x C     2.6414    0.0310
            16  C8x C     1.9276    1.2793
            17  C8x C     3.3621    0.4448
            18  C8x C     2.6483    1.6897
            19  C8x C     3.3655    1.2759
BOND        21
            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 2
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7   9 2
            20    8  11 1
            21   18  19 1


entry: C09008
name: --- - Frutinone A
formula: C16H8O4
kcf:
ATOM        20
            1   C8y C     0.1828    0.2724
            2   C8y C     0.1828   -0.5517
            3   C8y C     0.9000    0.6862
            4   O2x O    -0.5379    0.6862
            5   C8y C    -0.5310   -0.9724
            6   C8y C     0.9000   -0.9655
            7   C8y C     1.6069    0.2724
            8   C8x C     0.9000    1.5103
            9   C8y C    -1.2552    0.2690
            10  C8y C    -1.2517   -0.5621
            11  O5x O    -0.5276   -1.8069
            12  O7x O     1.6103   -0.5517
            13  O7x O     0.9034   -1.7897
            14  C8x C     2.3207    0.6862
            15  C8x C     1.6103    1.9207
            16  C8x C    -1.9759    0.6828
            17  C8x C    -1.9690   -0.9828
            18  C8x C     2.3241    1.5069
            19  C8x C    -2.6966    0.2621
            20  C8x C    -2.6931   -0.5724
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   14  18 2
            18   16  19 2
            19   17  20 2
            20    7  12 1
            21    9  10 2
            22   15  18 1
            23   19  20 1


entry: C09009
name: --- - Isobutyrylmallotochromene
formula: C26H30O8
kcf:
ATOM        34
            1   C8y C     4.0792   -3.2291
            2   C8y C     4.0917   -4.0125
            3   C8y C     4.7787   -4.4375
            4   C8y C     4.7787   -2.8291
            5   C8y C     5.4699   -3.2291
            6   C8y C     5.4664   -4.0375
            7   C2x C     6.1624   -4.4405
            8   C2x C     6.8620   -4.0436
            9   C1z C     6.8655   -3.2352
            10  O2x O     6.1695   -2.8322
            11  O1a O     4.7807   -5.2416
            12  C5a C     4.7798   -2.0250
            13  O5a O     4.0825   -1.6199
            14  C1c C     5.4739   -1.6217
            15  C1a C     6.1712   -2.0268
            16  O1a O     3.3816   -2.8288
            17  C8y C     0.5917   -3.2750
            18  C8y C     0.5917   -4.0791
            19  C8y C     1.2912   -4.4833
            20  C8y C     1.9866   -4.0791
            21  C8y C     1.9866   -3.2750
            22  C8y C     1.2912   -2.8750
            23  C1b C     3.0763   -4.6244
            24  O1a O     2.6805   -2.8755
            25  C5a C     1.2923   -2.0666
            26  O1a O    -0.1059   -2.8746
            27  C1a C    -0.1059   -4.4837
            28  O2a O     1.2923   -5.2875
            29  C1a C     0.5950   -5.6925
            30  O5a O     0.5950   -1.6657
            31  C1a C     1.9864   -1.6675
            32  C1a C     7.5811   -2.8247
            33  C1a C     7.5638   -3.7128
            34  C1a C     5.4738   -0.7967
BOND        36
            1     7   8 2
            2     1  16 1
            3     8   9 1
            4     9  10 1
            5    10   5 1
            6     3  11 1
            7     1   2 1
            8    17  18 1
            9    18  19 2
            10   19  20 1
            11   20  21 2
            12   21  22 1
            13   22  17 2
            14    4  12 1
            15   20  23 1
            16   23   2 1
            17    2   3 2
            18   21  24 1
            19   12  13 2
            20   22  25 1
            21    3   6 1
            22   17  26 1
            23   12  14 1
            24   18  27 1
            25    5   4 1
            26   19  28 1
            27   14  15 1
            28   28  29 1
            29    4   1 2
            30   25  30 2
            31   25  31 1
            32    9  32 1
            33    5   6 2
            34    9  33 1
            35    6   7 1
            36   14  34 1


entry: C09010
name: --- - Khellin
formula: C14H12O5
kcf:
ATOM        19
            1   C8y C    16.6001  -14.9947
            2   C8y C    16.5967  -14.1671
            3   C8y C    15.8829  -15.4154
            4   C8y C    17.3174  -15.4051
            5   C8y C    15.8725  -13.7568
            6   O2x O    17.3105  -13.7533
            7   C8y C    15.1691  -15.0085
            8   O2a O    15.8898  -16.2430
            9   C8x C    18.0311  -14.9878
            10  O5x O    17.3174  -16.2361
            11  C8y C    15.1656  -14.1809
            12  O2a O    15.8691  -12.9292
            13  C8y C    18.0277  -14.1637
            14  C8x C    14.3794  -15.2671
            15  C1a C    15.1794  -16.6671
            16  O2x O    14.3725  -13.9223
            17  C1a C    16.5829  -12.5085
            18  C1a C    18.7449  -13.7464
            19  C8x C    13.8863  -14.5982
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19    7  11 1
            20    9  13 2
            21   16  19 1


entry: C09011
name: --- - Khellol glucoside - Khelloside
formula: C19H20O10
kcf:
ATOM        29
            1   C8y C     3.5362  -11.1001
            2   C8y C     3.5293  -11.9284
            3   C8x C     2.8182  -10.6787
            4   O2x O     4.2541  -10.6925
            5   C8y C     2.8079  -12.3353
            6   C8y C     4.2403  -12.3422
            7   C8y C     2.1002  -11.0932
            8   C8y C     4.9686  -11.1105
            9   C8y C     2.0933  -11.9216
            10  O2a O     2.8044  -13.1601
            11  C8x C     4.9617  -11.9388
            12  O5x O     4.2369  -13.1739
            13  O2x O     1.3134  -10.8269
            14  C1b C     5.6832  -10.7063
            15  C8x C     1.3030  -12.1698
            16  C1a C     2.0899  -13.5712
            17  C8x C     0.8203  -11.4967
            18  O2a O     6.4234  -11.1110
            19  C1y C     7.1461  -11.5096
            20  O2x O     7.1599  -12.3310
            21  C1y C     7.8565  -11.0855
            22  C1y C     7.8806  -12.7351
            23  C1y C     8.5744  -11.4855
            24  O1a O     7.8427  -10.2606
            25  C1y C     8.5882  -12.3138
            26  C1b C     7.8944  -13.5600
            27  O1a O     9.2855  -11.0613
            28  O1a O     9.3096  -12.7144
            29  O1a O     7.1841  -13.9807
BOND        32
            1     6  12 2
            2     7  13 1
            3     8  14 1
            4     9  15 1
            5    10  16 1
            6    13  17 1
            7    14  18 1
            8     7   9 1
            9     8  11 2
            10   15  17 2
            11    1   2 2
            12    1   3 1
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 2
            17    4   8 1
            18    5   9 2
            19    5  10 1
            20    6  11 1
            21   19  20 1
            22   19  21 1
            23   20  22 1
            24   21  23 1
            25   21  24 1 #Down
            26   22  25 1
            27   22  26 1 #Up
            28   23  27 1 #Up
            29   25  28 1 #Down
            30   26  29 1
            31   23  25 1
            32   19  18 1 #Up


entry: C09012
name: --- - Lathodoratin
formula: C11H10O4
kcf:
ATOM        15
            1   C8y C    -0.1724    0.6690
            2   C8y C    -0.1931   -0.1552
            3   O2x O     0.5517    1.0586
            4   C8x C    -0.8828    1.0966
            5   C8y C     0.5103   -0.5862
            6   C8y C    -0.9172   -0.5621
            7   C8x C     1.2552    0.6310
            8   C8y C    -1.6069    0.7000
            9   C8y C     1.2345   -0.1897
            10  O5x O     0.4897   -1.4103
            11  C8x C    -1.6241   -0.1310
            12  O1a O    -0.9345   -1.3862
            13  O1a O    -2.3138    1.1241
            14  C1b C     1.9414   -0.6241
            15  C1a C     2.6655   -0.2310
BOND        16
            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 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15    7   9 2
            16    8  11 1


entry: C09013
name: --- - Mallotochromene
formula: C24H26O8
kcf:
ATOM        32
            1   C8y C     4.1208   -5.0250
            2   C8y C     4.1333   -5.8084
            3   C8y C     4.8162   -6.2292
            4   C8y C     4.8162   -4.6291
            5   C8y C     5.5032   -5.0250
            6   C8y C     5.4997   -5.8334
            7   C2x C     6.1915   -6.2322
            8   C2x C     6.8870   -5.8395
            9   C1z C     6.8905   -5.0311
            10  O2x O     6.1986   -4.6322
            11  O1a O     4.8182   -7.0291
            12  C5a C     4.8173   -3.8292
            13  O5a O     4.1241   -3.4241
            14  C1a C     5.5072   -3.4259
            15  O1a O     3.4232   -4.6288
            16  C8y C     0.6500   -5.0709
            17  C8y C     0.6500   -5.8708
            18  C8y C     1.3453   -6.2750
            19  C8y C     2.0366   -5.8708
            20  C8y C     2.0366   -5.0709
            21  C8y C     1.3453   -4.6750
            22  C1b C     3.1221   -6.4161
            23  O1a O     2.7263   -4.6755
            24  C5a C     1.3464   -3.8708
            25  O1a O    -0.0434   -4.6746
            26  C1a C    -0.0434   -6.2754
            27  O2a O     1.3464   -7.0750
            28  C1a C     0.6533   -7.4800
            29  O5a O     0.6533   -3.4699
            30  C1a C     2.0364   -3.4717
            31  C1a C     7.6019   -4.6247
            32  C1a C     7.5846   -5.5503
BOND        34
            1     6   7 1
            2     7   8 2
            3     1  15 1
            4     8   9 1
            5     9  10 1
            6    10   5 1
            7     3  11 1
            8     1   2 1
            9    16  17 1
            10   17  18 2
            11   18  19 1
            12   19  20 2
            13   20  21 1
            14   21  16 2
            15    4  12 1
            16   19  22 1
            17   22   2 1
            18    2   3 2
            19   20  23 1
            20   12  13 2
            21   21  24 1
            22    3   6 1
            23   16  25 1
            24   12  14 1
            25   17  26 1
            26    5   4 1
            27   18  27 1
            28   27  28 1
            29    4   1 2
            30   24  29 2
            31   24  30 1
            32    9  31 1
            33    5   6 2
            34    9  32 1


entry: C09014
name: --- - 5-O-Methylalloptaeroxylin
formula: C16H16O4
kcf:
ATOM        20
            1   C8y C     0.5793    0.1552
            2   C8y C    -0.1276    0.5897
            3   C8y C     0.5517   -0.6655
            4   O2x O     1.3035    0.5414
            5   C8y C    -0.8552    0.2000
            6   C2x C    -0.1034    1.4138
            7   C8y C    -0.1724   -1.0586
            8   C8y C     1.2483   -1.1000
            9   C8y C     2.0000    0.1069
            10  C8x C    -0.8793   -0.6276
            11  O2x O    -1.5552    0.6310
            12  C2x C    -0.8069    1.8483
            13  O2a O    -0.1966   -1.8793
            14  C8x C     1.9724   -0.7138
            15  O5x O     1.2172   -1.9241
            16  C1a C     2.7241    0.4897
            17  C1z C    -1.5310    1.4552
            18  C1a C    -0.9207   -2.2655
            19  C1a C    -2.2276    1.8828
            20  C1a C    -2.2241    0.9207
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 1
            20    7  10 2
            21    9  14 2
            22   12  17 1


entry: C09015
name: --- - Methylripariochromene A
formula: C14H18O4
kcf:
ATOM        18
            1   C8y C     0.3621    0.1621
            2   C8y C    -0.3483    0.5828
            3   C8y C     0.3483   -0.6621
            4   O2x O     1.0793    0.5586
            5   C8y C    -1.0690    0.1793
            6   O2a O    -0.3379    1.4103
            7   C8x C    -0.3690   -1.0655
            8   C2x C     1.0517   -1.0828
            9   C1z C     1.7828    0.1379
            10  C8y C    -1.0759   -0.6483
            11  O2a O    -1.7793    0.6000
            12  C1a C     0.3828    1.8138
            13  C2x C     1.7690   -0.6828
            14  C1a C     2.5000    0.5414
            15  C1a C     2.5035   -0.3655
            16  O2a O    -1.7966   -1.0517
            17  C1a C    -2.4966    0.1966
            18  C1a C    -2.5069   -0.6310
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   16  18 1
            18    7  10 2
            19    9  13 1


entry: C09016
name: --- - 5-O-Methylvisamminol
formula: C16H18O5
kcf:
ATOM        21
            1   C8y C     6.1594  -11.9855
            2   C8y C     5.4525  -12.4096
            3   C8y C     6.1559  -11.1648
            4   C8y C     6.8732  -12.3924
            5   C8y C     4.7352  -12.0061
            6   O2a O     5.4628  -13.2337
            7   C8x C     5.4352  -10.7613
            8   O2x O     6.8628  -10.7510
            9   C8x C     7.5801  -11.9786
            10  O5x O     6.8766  -13.2199
            11  C8y C     4.7283  -11.1751
            12  C1x C     3.9490  -12.2682
            13  C1a C     4.7559  -13.6544
            14  C8y C     7.5766  -11.1579
            15  O2x O     3.9387  -10.9268
            16  C1y C     3.4559  -11.6027
            17  C1a C     8.2904  -10.7406
            18  C1d C     2.6283  -11.6096
            19  C1a C     2.2214  -12.3268
            20  C1a C     2.1904  -10.7544
            21  O1a O     1.8594  -11.5889
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1 #Up
            18   18  19 1
            19   18  20 1
            20   18  21 1
            21    7  11 2
            22    9  14 2
            23   15  16 1


entry: C09017
name: --- - Precocene 1 - Precocene I
formula: C12H14O2
kcf:
ATOM        14
            1   C8y C     0.0517    0.2690
            2   C8y C     0.0655   -0.5621
            3   C8x C    -0.6759    0.6759
            4   O2x O     0.7655    0.7000
            5   C2x C     0.7931   -0.9586
            6   C8x C    -0.6379   -0.9897
            7   C8y C    -1.3897    0.2379
            8   C1z C     1.4897    0.3034
            9   C2x C     1.5035   -0.5276
            10  C8x C    -1.3690   -0.5966
            11  O2a O    -2.1207    0.6414
            12  C1a C     2.2000    0.7276
            13  C1a C     2.1483   -0.1207
            14  C1a C    -2.8310    0.2069
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13   11  14 1
            14    7  10 1
            15    8   9 1


entry: C09018
name: --- - Precocene 2 - Precocene II
formula: C13H16O3
kcf:
ATOM        16
            1   C8y C     0.3690   -0.4517
            2   C8y C     0.3621    0.3724
            3   C8x C    -0.3414   -0.8759
            4   C2x C     1.0862   -0.8621
            5   C8x C    -0.3621    0.7793
            6   O2x O     1.0759    0.7897
            7   C8y C    -1.0655   -0.4690
            8   C2x C     1.7931   -0.4448
            9   C8y C    -1.0759    0.3586
            10  C1z C     1.7897    0.3828
            11  O2a O    -1.7793   -0.8966
            12  O2a O    -1.7966    0.7655
            13  C1a C     2.5035    0.8000
            14  C1a C     2.4414   -0.0966
            15  C1a C    -2.5000   -0.4931
            16  C1a C    -2.5069    0.3414
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16    7   9 1
            17    8  10 1


entry: C09019
name: --- - 1-Acetylaspidoalbidine
formula: C21H26N2O2
kcf:
ATOM        25
            1   C8y C     3.9685  -12.4640
            2   C8y C     3.9799  -11.6848
            3   C8x C     2.6666  -11.7260
            4   C8x C     2.6886  -12.4632
            5   C8x C     3.3363  -12.8148
            6   C8x C     3.2964  -11.3404
            7   N1y N     6.0296  -10.5252
            8   C1z C     6.0208  -11.3016
            9   C1x C     6.0074  -12.8735
            10  C1x C     6.6868  -12.4852
            11  C1z C     6.6948  -11.7068
            12  C1x C     7.3793  -11.3236
            13  C1x C     7.3887  -10.5406
            14  C1x C     6.7138  -10.1367
            15  C1x C     5.2797  -10.3026
            16  C1x C     4.8743  -10.9652
            17  O2x O     5.9974  -12.0803
            18  C1y C     5.3363  -12.4756
            19  C1z C     5.3455  -11.6849
            20  N1y N     4.6520  -12.8715
            21  C5a C     4.6500  -13.6416
            22  C1a C     5.3208  -14.0291
            23  O5a O     3.9750  -14.0291
            24  C1x C     7.4583  -12.7166
            25  C1x C     6.7833  -13.1000
BOND        30
            1     8  11 1
            2    11  12 1
            3    12  13 1
            4    13  14 1
            5    14   7 1
            6     1   2 2
            7     7  15 1
            8    19   8 1
            9    15  16 1
            10   19  16 1 #Down
            11    8   7 1
            12    8  17 1 #Up
            13   18  19 1
            14    3   4 1
            15    4   5 2
            16   18   9 1
            17    1  20 1
            18   20  18 1
            19   19   2 1
            20    9  10 1
            21   10  11 1
            22   20  21 1
            23    5   1 1
            24   21  22 1
            25    2   6 1
            26   21  23 2
            27    6   3 2
            28   25  24 1
            29   11  24 1 #Up
            30   17  25 1


entry: C09020
name: --- - Adifoline
formula: C22H20N2O7
kcf:
ATOM        31
            1   C8y C     4.6697  -11.9725
            2   N4y N     4.2008  -12.6656
            3   C8y C     4.1525  -11.3139
            4   C8y C     5.3697  -11.9242
            5   C8y C     3.3594  -12.4001
            6   C1y C     4.4594  -13.4725
            7   C8y C     3.3628  -11.6001
            8   C8x C     4.5111  -10.5691
            9   C1x C     6.0870  -12.5139
            10  N5x N     5.7456  -11.2139
            11  C8x C     2.6663  -12.7967
            12  C1y C     5.2387  -13.7794
            13  C1a C     3.7421  -13.9174
            14  C8x C     2.6732  -11.1932
            15  C8y C     5.3180  -10.5380
            16  C1y C     5.9663  -13.3484
            17  C8x C     1.9732  -12.3932
            18  C1y C     5.2490  -14.6208
            19  C8y C     1.9766  -11.5932
            20  C6a C     5.6835   -9.8415
            21  C2y C     6.7042  -13.7622
            22  O2x O     5.9870  -15.0380
            23  O1a O     4.5318  -15.0691
            24  O1a O     1.2835  -11.1932
            25  O6a O     6.4697   -9.8036
            26  O6a O     5.2559   -9.1725
            27  C2x C     6.7145  -14.6070
            28  C7a C     7.4077  -13.3105
            29  O7a O     8.1525  -13.7001
            30  O7a O     7.3663  -12.4691
            31  C1a C     8.8594  -13.2518
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   21  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31    5   7 2
            32   10  15 1
            33   12  16 1
            34   17  19 1
            35   22  27 1


entry: C09021
name: --- - Affinine
formula: C20H24N2O2
kcf:
ATOM        24
            1   C8y C     4.3100  -12.6400
            2   C8y C     3.5411  -12.9055
            3   C8y C     4.8031  -13.2917
            4   C1x C     4.4273  -11.8262
            5   C8y C     3.5583  -13.7262
            6   C8x C     2.8238  -12.5158
            7   N4x N     4.3342  -13.9607
            8   C5x C     5.6169  -13.4158
            9   C1y C     5.0859  -11.3365
            10  C8x C     2.8617  -14.1538
            11  C8x C     2.1204  -12.9400
            12  C1x C     6.2721  -12.9227
            13  O5x O     5.4928  -14.2296
            14  C1y C     5.8962  -11.4538
            15  N1y N     5.4031  -10.5814
            16  C8x C     2.1411  -13.7607
            17  C1y C     6.3893  -12.1089
            18  C1b C     5.2376  -11.9400
            19  C1x C     6.2135  -10.4848
            20  C1a C     4.9066   -9.9262
            21  C2y C     6.7066  -11.3538
            22  O1a O     5.3307  -12.7538
            23  C2b C     7.5169  -11.2572
            24  C1a C     8.0066  -11.9124
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Up
            14    9  15 1
            15   10  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 2
            23   23  24 1
            24    5   7 1
            25   11  16 1
            26   17  14 1 #Up
            27   19  21 1


entry: C09022
name: --- - Affinisine
formula: C20H24N2O
kcf:
ATOM        23
            1   C8y C     4.0349  -12.2948
            2   C8y C     4.4656  -12.9013
            3   C8y C     3.3195  -12.5139
            4   C1x C     4.3471  -11.6125
            5   C1y C     5.1514  -12.7455
            6   N4y N     4.0246  -13.5050
            7   C8y C     3.3203  -13.2630
            8   C8x C     2.6717  -12.1376
            9   C1y C     6.1728  -10.5078
            10  C1y C     5.0893  -11.5415
            11  N1y N     5.5242  -12.1522
            12  C1x C     5.7414  -13.0735
            13  C1a C     4.2589  -14.2121
            14  C8x C     2.6717  -13.6435
            15  C8x C     2.0253  -12.5139
            16  C1y C     6.1694  -12.4802
            17  C1x C     6.5595  -11.9888
            18  C8x C     2.0253  -13.2630
            19  C2y C     7.1445  -12.3651
            20  C2b C     7.8772  -12.5269
            21  C1a C     8.0970  -13.2541
            22  C1b C     6.8417  -10.1125
            23  O1a O     7.5125  -10.5041
BOND        27
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12    8  15 2
            13   16   9 1 #Up
            14   11  17 1
            15   14  18 2
            16   16  19 1
            17   19  20 2
            18   20  21 1
            19    6   7 1
            20   10   9 1 #Up
            21   10  11 1
            22   12  16 1
            23   15  18 1
            24   17  19 1
            25    9  22 1
            26    1   2 2
            27   22  23 1


entry: C09023
name: --- - Agroclavine
formula: C16H18N2
kcf:
ATOM        18
            1   C8y C     4.3674  -13.0708
            2   C8y C     4.3708  -12.2690
            3   C8y C     5.0609  -13.4773
            4   C8y C     3.6738  -13.4738
            5   C1y C     5.0678  -11.8728
            6   C8x C     3.6773  -11.8694
            7   C1x C     5.7579  -13.0819
            8   C8x C     5.0609  -14.2868
            9   N4x N     3.6704  -14.2764
            10  C8x C     2.9872  -13.0708
            11  C1y C     5.7579  -12.2793
            12  C2x C     5.0747  -11.0779
            13  C8x C     2.9872  -12.2690
            14  N1y N     6.4591  -11.8908
            15  C2y C     5.7759  -10.6783
            16  C1x C     6.4660  -11.0882
            17  C1a C     7.1422  -12.2828
            18  C1a C     5.7724   -9.8764
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18    7  11 1
            19    8   9 1
            20   10  13 2
            21   15  16 1


entry: C09024
name: --- - Ajmalicine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C8x C     1.8424  -10.8102
            2   C8x C     1.8380  -11.6309
            3   C8x C     2.5478  -12.0473
            4   C8x C     2.5566  -10.4014
            5   C8y C     3.2705  -10.8178
            6   C8y C     3.2661  -11.6386
            7   C1x C     5.2067   -9.7236
            8   C1x C     4.3882   -9.8035
            9   N1y N     5.6911  -10.3872
            10  C1y C     5.3495  -11.1375
            11  C1x C     5.8287  -11.8066
            12  C1x C     6.5120  -10.3060
            13  C1y C     6.9913  -10.9752
            14  C1y C     6.6497  -11.7215
            15  C2y C     7.1255  -12.3885
            16  C2x C     7.9430  -12.3134
            17  O2x O     8.2845  -11.5629
            18  C1y C     7.8087  -10.8959
            19  C1a C     8.1549  -10.1032
            20  C7a C     6.7607  -13.1713
            21  C8y C     4.5308  -11.2258
            22  C8y C     4.0476  -10.5649
            23  N4x N     4.0521  -11.8899
            24  O7a O     7.1708  -13.8875
            25  C1a C     6.7625  -14.6041
            26  O7a O     5.9291  -13.1666
BOND        30
            1     1   2 1
            2    21  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  22 1
            12   18  19 1 #Down
            13    2   3 2
            14   15  20 1
            15    3   6 1
            16    5   4 1
            17    4   1 2
            18   21  22 2
            19   22   5 1
            20    6  23 1
            21   23  21 1
            22    9  10 1
            23   20  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   20  26 2
            28   13  12 1
            29   12   9 1
            30    5   6 2


entry: C09025
name: --- - Akuammicine
formula: C20H22N2O2
kcf:
ATOM        24
            1   C8y C     3.2524  -12.3160
            2   C8y C     3.2771  -13.0990
            3   C8x C     1.8959  -12.3504
            4   C8x C     1.9230  -13.1334
            5   C8x C     2.6108  -13.5013
            6   C8x C     2.5648  -11.9396
            7   C2y C     5.2325  -12.6080
            8   C1y C     5.5442  -11.8928
            9   C1x C     5.0822  -11.2634
            10  C1y C     4.3087  -11.3513
            11  N1y N     3.7232  -10.8293
            12  C1x C     3.0455  -11.2227
            13  C1x C     3.2138  -11.9904
            14  C1x C     4.1993  -10.2107
            15  C2y C     6.0200  -11.2742
            16  C7a C     5.6994  -13.2332
            17  O7a O     6.4700  -13.1440
            18  O7a O     5.3852  -13.9490
            19  C1a C     6.9381  -13.7722
            20  C2y C     4.4587  -12.6978
            21  C1z C     3.9922  -12.0672
            22  N1x N     4.0084  -13.3329
            23  C2b C     6.7334  -11.6834
            24  C1a C     6.7334  -12.5042
BOND        28
            1    10  11 1
            2    11  12 1
            3    12  13 1
            4    21  13 1 #Up
            5    11  14 1
            6     1   2 2
            7     8  15 1
            8    14  15 1
            9     3   4 1
            10    7  16 1
            11   20   7 2
            12   16  17 1
            13    7   8 1
            14   16  18 2
            15    8   9 1
            16   17  19 1
            17    9  10 1
            18    4   5 2
            19    5   2 1
            20   20  21 1
            21   21   1 1
            22    2  22 1
            23   22  20 1
            24    1   6 1
            25   15  23 2
            26    6   3 2
            27   23  24 1
            28   21  10 1


entry: C09026
name: --- - Akuammidine - Rhazin
formula: C21H24N2O3
kcf:
ATOM        26
            1   C8y C     4.0349  -12.9947
            2   C8y C     4.4656  -13.6012
            3   C8y C     3.3195  -13.2139
            4   C1x C     4.3471  -12.3124
            5   C1y C     5.1473  -13.4413
            6   N4x N     4.0288  -14.2050
            7   C8y C     3.3203  -13.9630
            8   C8x C     2.6717  -12.8376
            9   C1z C     6.1686  -11.2077
            10  C1y C     5.0893  -12.2456
            11  N1y N     5.5242  -12.8521
            12  C1x C     5.7414  -13.7735
            13  C8x C     2.6717  -14.3434
            14  C8x C     2.0253  -13.2139
            15  C1y C     6.1694  -13.1801
            16  C1x C     6.5553  -12.6887
            17  C8x C     2.0253  -13.9630
            18  C2y C     7.1445  -13.0692
            19  C2b C     7.8772  -13.2269
            20  C1a C     8.0970  -13.9541
            21  C1b C     6.8417  -10.8124
            22  O1a O     7.5125  -11.2041
            23  C7a C     5.4958  -10.8124
            24  O7a O     4.8250  -11.2041
            25  C1a C     4.1542  -10.8124
            26  O7a O     5.4917  -10.0374
BOND        30
            1     3   7 2
            2     3   8 1
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     7  13 1
            7     8  14 2
            8    15   9 1 #Up
            9    11  16 1
            10   13  17 2
            11   15  18 1
            12   18  19 2
            13   19  20 1
            14    6   7 1
            15   10   9 1 #Up
            16   10  11 1
            17   12  15 1
            18   14  17 1
            19   16  18 1
            20    9  21 1
            21    1   2 2
            22   21  22 1
            23    1   3 1
            24    9  23 1
            25    1   4 1
            26   23  24 1
            27    2   5 1
            28   24  25 1
            29    2   6 1
            30   23  26 2


entry: C09027
name: --- - Akuammine
formula: C22H26N2O4
kcf:
ATOM        28
            1   C1z C    17.5334  -14.4458
            2   C7a C    18.1042  -14.1167
            3   O7a O    18.6792  -14.4458
            4   C1a C    19.2501  -14.1167
            5   C1z C    15.6808  -15.4281
            6   C1z C    16.0824  -15.9971
            7   C8y C    15.0113  -15.6389
            8   C1x C    15.9722  -14.7958
            9   C1y C    16.7182  -15.8497
            10  N1y N    15.6705  -16.5592
            11  C8y C    15.0120  -16.3339
            12  C8x C    14.4010  -15.2835
            13  C1x C    16.6602  -14.7249
            14  N1y N    17.0660  -15.2980
            15  C1x C    17.2706  -16.1569
            16  C1a C    15.8881  -17.2246
            17  C8x C    14.4010  -16.6893
            18  C8y C    13.7962  -15.6389
            19  C1y C    17.6736  -15.6010
            20  C1x C    18.0346  -15.1430
            21  C8x C    13.7962  -16.3339
            22  C2y C    18.5863  -15.4984
            23  C2b C    19.2689  -15.6478
            24  C1a C    19.4762  -16.3208
            25  O1a O    13.1667  -15.2708
            26  O7a O    18.1042  -13.4542
            27  O2x O    15.2958  -15.9917
            28  C1x C    15.3250  -14.4708
BOND        33
            1     5   7 1
            2     5   8 1
            3     6   9 1
            4     6  10 1
            5     7  11 2
            6     7  12 1
            7     8  13 1
            8     9  14 1
            9     9  15 1
            10   10  16 1
            11   11  17 1
            12   12  18 2
            13   14  20 1
            14   17  21 2
            15   19  22 1
            16   22  23 2
            17   23  24 1
            18   10  11 1
            19   13  14 1
            20   15  19 1
            21   18  21 1
            22   20  22 1
            23    2   3 1
            24   18  25 1
            25    5   1 1 #Up
            26   19   1 1 #Up
            27    1   2 1
            28    3   4 1
            29    2  26 2
            30    6  27 1 #Up
            31    5   6 1
            32   27  28 1
            33    1  28 1


entry: C09028
name: --- - Alstonine
formula: C21H20N2O3
kcf:
ATOM        26
            1   C8x C     1.8379  -11.0512
            2   C8x C     1.8609  -11.8676
            3   C8x C     2.5738  -12.2554
            4   C8x C     2.5361  -10.6225
            5   C8y C     3.2574  -11.0143
            6   C8y C     3.2762  -11.8307
            7   C8x C     5.0966   -9.7900
            8   C8x C     4.2861   -9.9358
            9   N5y N     5.6223  -10.4180 #+
            10  C8y C     5.3385  -11.1861
            11  C1x C     5.8635  -11.8156
            12  C1x C     6.4313  -10.2753
            13  C1y C     6.9563  -10.9047
            14  C1y C     6.6723  -11.6730
            15  C2y C     7.1938  -12.3007
            16  C2x C     7.9995  -12.1600
            17  O2x O     8.2835  -11.3959
            18  C1y C     7.7619  -10.7682
            19  C1a C     8.0475   -9.9575
            20  C7a C     6.8890  -13.1029
            21  C8y C     4.5323  -11.3317
            22  C8y C     4.0098  -10.7093
            23  N5x N     4.1025  -12.0225 #-
            24  O7a O     7.4916  -13.7041
            25  C1a C     7.2708  -14.5375
            26  O7a O     6.0541  -13.3208
BOND        30
            1     5   6 2
            2     1   2 1
            3    21  10 1
            4     9   7 1
            5     7   8 2
            6    13  14 1
            7    14  15 1
            8    15  16 2
            9    16  17 1
            10   17  18 1
            11   18  13 1
            12    8  22 1
            13   18  19 1 #Down
            14    2   3 2
            15   15  20 1
            16    3   6 1
            17    5   4 1
            18    4   1 2
            19   21  22 2
            20   22   5 1
            21    6  23 1
            22   23  21 1
            23    9  10 2
            24   20  24 1
            25   10  11 1
            26   24  25 1
            27   11  14 1
            28   20  26 2
            29   13  12 1
            30   12   9 1


entry: C09029
name: --- - Ptaerochromenol
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C    -0.3759    0.4448
            2   C8y C     0.3586    0.0621
            3   C8y C    -1.0690    0.0034
            4   C2x C    -0.4069    1.2655
            5   C8y C     0.3897   -0.7621
            6   O2x O     1.0552    0.4966
            7   C8x C    -1.0345   -0.8207
            8   O2x O    -1.7966    0.3862
            9   C2x C    -1.1345    1.6483
            10  C8y C    -0.3069   -1.2034
            11  C8y C     1.1138   -1.1448
            12  C8y C     1.7793    0.1138
            13  C1z C    -1.8310    1.2103
            14  O1a O    -0.2724   -2.0276
            15  C8x C     1.8103   -0.7103
            16  O5x O     1.1448   -1.9690
            17  C1b C     2.4793    0.5517
            18  C1a C    -2.5586    1.5931
            19  C1a C    -2.5517    0.6966
            20  O1a O     3.2103    0.1655
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   17  20 1
            20    7  10 2
            21    9  13 1
            22   12  15 2


entry: C09030
name: --- - Ptaeroglycol
formula: C15H14O6
kcf:
ATOM        21
            1   C8y C     6.3866  -12.1418
            2   C8y C     6.3901  -11.3487
            3   C8y C     5.6970  -12.5487
            4   C8y C     7.0728  -12.5418
            5   C8x C     5.6935  -10.9487
            6   O2x O     7.0797  -10.9556
            7   C8y C     5.0039  -12.1522
            8   O1a O     5.7039  -13.3487
            9   C8x C     7.7625  -12.1487
            10  O5x O     7.0694  -13.3418
            11  C8y C     4.9970  -11.3487
            12  C8y C     7.7660  -11.3556
            13  C2x C     4.3728  -12.6625
            14  O2x O     4.3625  -10.8522
            15  C1a C     8.4625  -10.9591
            16  C2x C     3.5866  -12.4970
            17  C1x C     3.5728  -11.0384
            18  C1z C     3.2349  -11.7728
            19  C1b C     2.3315  -11.1866
            20  O1a O     2.4522  -12.3211
            21  O1a O     1.5177  -11.6315
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1 #Either
            20   19  21 1
            21    7  11 1
            22    9  12 2
            23   17  18 1


entry: C09031
name: --- - Pulverochromenol
formula: C20H22O4
kcf:
ATOM        24
            1   C8y C     0.5069   -0.1621
            2   C8y C    -0.2034    0.2759
            3   C8y C     0.4793   -0.9793
            4   O2x O     1.2310    0.2310
            5   C8y C    -0.9241   -0.1241
            6   C1b C    -0.1793    1.0966
            7   C8x C    -0.2448   -1.3724
            8   C8y C     1.1759   -1.4103
            9   C8y C     1.9241   -0.2069
            10  C8y C    -0.9483   -0.9483
            11  O2x O    -1.6241    0.3138
            12  C2b C     0.5448    1.4862
            13  C8x C     1.9000   -1.0276
            14  O5x O     1.1483   -2.2345
            15  C1b C     2.6517    0.1862
            16  C2x C    -1.6759   -1.3379
            17  C1z C    -2.3517   -0.0828
            18  C2c C     0.5655    2.3069
            19  O1a O     3.3517   -0.2448
            20  C2x C    -2.3759   -0.9103
            21  C1a C    -3.0517    0.3483
            22  C1a C    -3.0448   -0.6379
            23  C1a C     1.2862    2.7000
            24  C1a C    -0.1379    2.7379
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1
            24    7  10 2
            25    9  13 2
            26   17  20 1


entry: C09032
name: --- - Angustine
formula: C20H15N3O
kcf:
ATOM        24
            1   C8y C    -0.6862   -0.0103
            2   C8y C     0.1276    0.1138
            3   C8y C    -1.1966    0.6310
            4   N4x N    -1.1414   -0.6931
            5   N4y N     0.4345    0.8793
            6   C8x C     0.6379   -0.5345
            7   C8y C    -1.9690    0.3483
            8   C1x C    -0.8931    1.4034
            9   C8y C    -1.9483   -0.4724
            10  C8y C     1.2517    0.9931
            11  C1x C    -0.0759    1.5207
            12  C8y C     1.4552   -0.4138
            13  C8x C    -2.6931    0.7448
            14  C8x C    -2.6483   -0.9000
            15  C8y C     1.7621    0.3448
            16  O5x O     1.5655    1.8000
            17  C8y C     1.9586   -1.0621
            18  C8x C    -3.3897    0.3138
            19  C8x C    -3.3724   -0.5069
            20  C8x C     2.5759    0.4586
            21  C8x C     2.7724   -0.9483
            22  C2b C     1.6276   -1.8586
            23  N5x N     3.0793   -0.1862
            24  C2a C     0.7724   -1.9724
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   12  17 1
            17   13  18 2
            18   14  19 2
            19   15  20 1
            20   17  21 2
            21   17  22 1
            22   20  23 2
            23   22  24 2
            24    7   9 2
            25    8  11 1
            26   12  15 2
            27   18  19 1
            28   21  23 1


entry: C09033
name: --- - Antirhine
formula: C19H24N2O
kcf:
ATOM        22
            1   C8x C     0.8205  -11.4432
            2   C8x C     0.8085  -12.2597
            3   C8x C     1.5103  -12.6784
            4   C8x C     1.5343  -11.0410
            5   C8y C     2.2402  -11.4640
            6   C8y C     2.2282  -12.2805
            7   C1x C     4.1687  -10.3676
            8   C1x C     3.3504  -10.4502
            9   N1y N     4.6469  -11.0255
            10  C1y C     4.3118  -11.7727
            11  C1x C     4.7932  -12.4402
            12  C1x C     5.4634  -10.9416
            13  C1y C     5.6098  -12.3524
            14  C1c C     6.0837  -13.0138
            15  C2b C     6.8966  -12.9318
            16  C1x C     5.9491  -11.5646
            17  C1b C     5.7256  -13.7936
            18  C8y C     3.4976  -11.8636
            19  C8y C     3.0122  -11.2085
            20  N4x N     3.0211  -12.5252
            21  O1a O     4.8626  -13.7875
            22  C2a C     7.5042  -13.5375
BOND        25
            1     9  10 1
            2    10  11 1
            3    11  13 1
            4    16  12 1
            5    12   9 1
            6     5   6 2
            7     1   2 1
            8    13  14 1
            9    14  15 1
            10   18  10 1
            11   13  16 1
            12    9   7 1
            13   14  17 1 #Up
            14    7   8 1
            15    8  19 1
            16    2   3 2
            17   18  19 2
            18   19   5 1
            19    6  20 1
            20   20  18 1
            21    3   6 1
            22   17  21 1
            23    5   4 1
            24    4   1 2
            25   15  22 2


entry: C09034
name: --- - Apodine
formula: C21H22N2O4
kcf:
ATOM        27
            1   C8x C     2.2496  -11.2510
            2   C8x C     2.2432  -12.0343
            3   C8x C     2.9187  -12.4315
            4   C8x C     2.9315  -10.8606
            5   C8y C     3.6111  -11.2620
            6   C8y C     3.6047  -12.0453
            7   C1y C     5.8262  -10.9758
            8   N1y N     5.7803  -10.1520
            9   C1x C     4.9798   -9.9420
            10  C1x C     4.5334  -10.6388
            11  C1x C     7.1600  -10.0469
            12  C1y C     7.1667  -10.8361
            13  C1x C     6.6536  -12.0102
            14  C7x C     7.4417  -12.0874
            15  O7x O     7.7588  -11.3619
            16  O7x O     7.8551  -12.7939
            17  C1z C     6.5038  -11.3072
            18  C2y C     5.7589  -12.5435
            19  C1x C     6.4882  -12.1404
            20  C7a C     5.7660  -13.3609
            21  O7a O     6.4834  -13.7648
            22  O7a O     5.0543  -13.7779
            23  C1x C     6.4804   -9.7353
            24  C2y C     5.0491  -12.1117
            25  C1z C     5.0577  -11.2759
            26  N1x N     4.3276  -12.5265
            27  C1a C     6.4792  -14.5875
BOND        32
            1    17  13 1 #Down
            2    13  14 1
            3    14  15 1
            4    15  12 1
            5     2   3 2
            6    14  16 2
            7     3   6 1
            8     7   8 1
            9     8   9 1
            10   24  18 2
            11   18  19 1
            12   19  17 1
            13    9  10 1
            14   18  20 1
            15   25  10 1 #Up
            16   20  21 1
            17   25   7 1
            18   20  22 2
            19    7  17 1
            20    5   4 1
            21    8  23 1
            22   23  11 1
            23   24  25 1
            24   12  11 1
            25    4   1 2
            26    5   6 2
            27    6  26 1
            28   26  24 1
            29   25   5 1
            30    1   2 1
            31   12  17 1
            32   21  27 1


entry: C09035
name: --- - Apovincamine
formula: C21H24N2O2
kcf:
ATOM        25
            1   C1y C     5.3368  -11.0539
            2   C8y C     4.5300  -11.1401
            3   C1z C     5.8162  -11.7091
            4   N1y N     5.6713  -10.3125
            5   N4y N     4.1851  -11.9297
            6   C8y C     3.9679  -10.4849
            7   C2x C     5.4886  -12.4539
            8   C1x C     6.6196  -11.6228
            9   C1b C     6.2851  -12.3573
            10  C1x C     5.1955   -9.6435
            11  C1x C     6.4713  -10.2332
            12  C8y C     3.1610  -11.6332
            13  C2y C     4.6817  -12.5401
            14  C8y C     3.1713  -10.8159
            15  C1x C     4.3817   -9.7297
            16  C1x C     6.9472  -10.8849
            17  C1a C     7.0886  -12.2677
            18  C8x C     2.4437  -12.0332
            19  C7a C     4.3472  -13.2746
            20  C8x C     2.4713  -10.3953
            21  C8x C     1.7437  -11.6125
            22  O7a O     3.5403  -13.3573
            23  O7a O     4.8162  -13.9297
            24  C8x C     1.7575  -10.7987
            25  C1a C     4.4754  -14.6810
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   18  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 2
            24    7  13 2
            25   10  15 1
            26   11  16 1
            27   12  14 2
            28   21  24 1
            29   23  25 1


entry: C09036
name: --- - (-)-Apparicine
formula: C18H20N2
kcf:
ATOM        20
            1   C8y C     4.4387  -12.1103
            2   C8y C     4.9352  -12.7621
            3   C8y C     3.6663  -12.3793
            4   C1x C     4.5525  -11.2931
            5   C2y C     5.7525  -12.8759
            6   N4x N     4.4663  -13.4310
            7   C8y C     3.6697  -13.2000
            8   C8x C     2.9490  -11.9655
            9   N1y N     5.2076  -10.7931
            10  C1y C     6.4077  -12.3828
            11  C2a C     6.1732  -13.6172
            12  C8x C     2.9559  -13.6103
            13  C8x C     2.2387  -12.3862
            14  C1x C     6.0249  -10.9103
            15  C1x C     5.0870  -11.6552
            16  C2y C     6.5180  -11.5655
            17  C1x C     5.5387  -12.2621
            18  C8x C     2.2421  -13.2069
            19  C2b C     7.3697  -11.4552
            20  C1a C     7.8904  -12.1379
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1 #Down
            17   12  18 2
            18   16  19 2
            19   19  20 1
            20    6   7 1
            21   13  18 1
            22   14  16 1
            23   15  17 1


entry: C09037
name: --- - Aricine
formula: C22H26N2O4
kcf:
ATOM        28
            1   C8y C     2.5503  -10.9213
            2   C8x C     2.5662  -11.7378
            3   C8x C     3.2819  -12.1323
            4   C8x C     3.2458  -10.4951
            5   C8y C     3.9657  -10.8937
            6   C8y C     3.9816  -11.7102
            7   C1x C     5.8546   -9.7266
            8   C1x C     5.0397   -9.8412
            9   N1y N     6.3551  -10.3677
            10  C1y C     6.0457  -11.1259
            11  C1x C     6.5495  -11.7767
            12  C1x C     7.1682  -10.2561
            13  C1y C     7.6720  -10.9027
            14  C1y C     7.3626  -11.6611
            15  C2y C     7.8630  -12.3058
            16  C2x C     8.6727  -12.1962
            17  O2x O     8.9821  -11.4377
            18  C1y C     8.4817  -10.7931
            19  C7a C     7.5316  -13.0974
            20  O7a O     8.0587  -13.7738
            21  C1a C     8.7941   -9.9922
            22  C8y C     5.2393  -11.2487
            23  C8y C     4.7318  -10.6063
            24  N4x N     4.7856  -11.9261
            25  O2a O     1.8388  -10.5290
            26  C1a C     1.1468  -10.9497
            27  C1a C     7.8333  -14.6000
            28  O7a O     6.6958  -13.3166
BOND        32
            1    22  10 1
            2     9   7 1
            3     7   8 1
            4    13  14 1
            5    14  15 1
            6    15  16 2
            7    16  17 1
            8    17  18 1
            9    18  13 1
            10    8  23 1
            11   15  19 1
            12    2   3 2
            13   19  20 1
            14    3   6 1
            15   18  21 1 #Down
            16    5   4 1
            17    4   1 2
            18    9  10 1
            19   22  23 2
            20   23   5 1
            21    6  24 1
            22   24  22 1
            23   10  11 1
            24    1  25 1
            25   11  14 1
            26   25  26 1
            27   13  12 1
            28   20  27 1
            29   12   9 1
            30   19  28 2
            31    5   6 2
            32    1   2 1


entry: C09038
name: --- - Aspidoalbine
formula: C24H32N2O5
kcf:
ATOM        31
            1   C8y C     4.6227  -12.1598
            2   C8y C     4.6341  -11.3682
            3   C8y C     3.3041  -11.4136
            4   C8y C     3.3219  -12.1632
            5   C8y C     3.9822  -12.5190
            6   C8x C     3.9423  -11.0196
            7   N1y N     6.7129  -10.1919
            8   C1z C     6.7042  -10.9850
            9   C1x C     6.6949  -12.5735
            10  C1x C     7.3826  -12.1811
            11  C1z C     7.3907  -11.3944
            12  C1x C     8.0834  -11.0028
            13  C1x C     8.0929  -10.2073
            14  C1x C     7.4096   -9.7993
            15  C1x C     5.9547   -9.9693
            16  C1x C     5.5410  -10.6403
            17  O2x O     6.6849  -11.7720
            18  C1y C     6.0113  -12.1756
            19  C1z C     6.0205  -11.3682
            20  N1y N     5.3187  -12.5715
            21  C5a C     5.3166  -13.3583
            22  C1b C     5.9958  -13.7458
            23  O5a O     4.6291  -13.7458
            24  C1x C     8.1666  -12.4167
            25  C1x C     7.4791  -12.8083
            26  O1a O     3.9750  -13.3042
            27  O2a O     2.6791  -12.5333
            28  C1a C     2.0375  -12.1625
            29  O2a O     2.6500  -11.0375
            30  C1a C     1.9625  -11.4292
            31  C1a C     5.9916  -14.5250
BOND        36
            1     7  15 1
            2    19   8 1
            3    15  16 1
            4    19  16 1 #Down
            5     8   7 1
            6     8  17 1 #Up
            7    18  19 1
            8     3   4 1
            9     4   5 2
            10   18   9 1
            11    1  20 1
            12   20  18 1
            13   19   2 1
            14   10   9 1
            15   10  11 1
            16   20  21 1
            17    5   1 1
            18   21  22 1
            19    2   6 1
            20   21  23 2
            21    6   3 2
            22   24  25 1
            23   11  24 1 #Up
            24   17  25 1
            25    8  11 1
            26    5  26 1
            27   11  12 1
            28    4  27 1
            29   12  13 1
            30   27  28 1
            31   13  14 1
            32    3  29 1
            33   14   7 1
            34   29  30 1
            35    1   2 2
            36   22  31 1


entry: C09039
name: --- - Aspidodasycarpine
formula: C21H26N2O4
kcf:
ATOM        27
            1   C1y C     5.5833  -12.8583
            2   C1x C     5.5791  -13.6084
            3   C1y C     6.2248  -13.9828
            4   C2y C     6.8747  -13.6156
            5   C1x C     6.8789  -12.8655
            6   N1x N     6.2290  -12.4827
            7   C8x C     2.6000  -11.9500
            8   C8x C     2.6000  -12.7000
            9   C8x C     3.2536  -13.0708
            10  C8x C     3.2536  -11.5709
            11  C8y C     3.9024  -11.9489
            12  C8y C     3.8996  -12.7000
            13  N1x N     4.6082  -12.9368
            14  C1z C     4.6152  -11.7169
            15  C1z C     5.0525  -12.3290
            16  O2x O     5.7674  -12.1056
            17  C1x C     5.7739  -11.3567
            18  C1x C     5.0632  -11.1208
            19  C2b C     7.5208  -13.9792
            20  C1z C     4.8083  -10.9959
            21  C1b C     4.0625  -10.9959
            22  O1a O     3.6916  -10.3458
            23  C7a C     5.1792  -10.3458
            24  O7a O     5.9249  -10.3458
            25  C1a C     6.3000   -9.6958
            26  O7a O     4.8042   -9.6958
            27  C1a C     7.5167  -14.7208
BOND        31
            1    13  15 1
            2    14  11 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     7   8 1
            7    14  15 1
            8    15  16 1 #Down
            9    16  17 1
            10   17  18 1
            11   14  18 1
            12   15   1 1
            13    8   9 2
            14    4  19 2
            15    9  12 1
            16   14  20 1 #Up
            17    3  20 1 #Up
            18   11  10 1
            19   20  21 1
            20   10   7 2
            21   21  22 1
            22    4   5 1
            23   20  23 1
            24    5   6 1
            25   23  24 1
            26    6   1 1
            27   24  25 1
            28   11  12 2
            29   23  26 2
            30   12  13 1
            31   19  27 1


entry: C09040
name: --- - Aspidofractine
formula: C22H26N2O3
kcf:
ATOM        27
            1   C7a C     6.0375  -13.3500
            2   O7a O     6.6920  -13.8390
            3   O7a O     5.2878  -13.6847
            4   C1y C     6.0447  -12.5304
            5   C8x C     2.6295  -11.2365
            6   C8x C     2.6268  -12.0156
            7   C8x C     3.2999  -12.4055
            8   C8x C     3.3054  -10.8430
            9   C8y C     3.9868  -11.2412
            10  C8y C     3.9841  -12.0203
            11  N1y N     4.6897  -12.4845
            12  C4a C     4.6728  -13.3010
            13  O4a O     3.9534  -13.6969
            14  C1x C     6.0162  -11.3524
            15  C1x C     6.1482  -12.1613
            16  C1z C     5.3498  -11.2856
            17  C1z C     5.3376  -12.1098
            18  C1x C     6.7640  -12.1309
            19  C1y C     6.0691  -10.8819
            20  C1z C     6.7731  -11.3064
            21  C1x C     7.4906  -10.9053
            22  C1x C     7.5041  -10.0839
            23  C1x C     6.8001   -9.6636
            24  N1y N     6.0826  -10.0606
            25  C1x C     5.2875   -9.8458
            26  C1x C     4.9292  -10.5708
            27  C1a C     6.6875  -14.6625
BOND        32
            1    10  11 1
            2    11  17 1
            3    16   9 1
            4     7  10 1
            5     9   8 1
            6     8   5 2
            7    16  17 1
            8    17   4 1
            9     4  18 1
            10   18  20 1
            11   19  16 1
            12   20  14 1 #Down
            13    9  10 2
            14    1   3 2
            15   11  12 1
            16    1   2 1
            17   12  13 2
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  19 1
            24    5   6 1
            25    4   1 1 #Up
            26   17  15 1 #Down
            27   24  25 1
            28    6   7 2
            29   16  26 1 #Up
            30   25  26 1
            31   14  15 1
            32    2  27 1


entry: C09041
name: --- - Aspidospermatine
formula: C21H26N2O2
kcf:
ATOM        25
            1   C2y C    17.2946  -12.9133
            2   C2b C    17.7071  -12.1966
            3   C1a C    18.5321  -12.1966
            4   C8y C    15.4566  -13.9743
            5   C8y C    15.4813  -14.7614
            6   C8x C    14.0959  -14.0087
            7   C8x C    14.1230  -14.7958
            8   C8y C    14.8149  -15.1637
            9   C8x C    14.7648  -13.5938
            10  C1x C    17.4492  -14.2662
            11  C1y C    17.7650  -13.5469
            12  C1y C    16.5212  -13.0012
            13  N1y N    15.9316  -12.4792
            14  C1x C    15.2538  -12.8726
            15  C1x C    15.4180  -13.6446
            16  C1x C    16.4077  -11.8565
            17  C1x C    18.2409  -12.9241
            18  C1y C    16.6712  -14.3561
            19  C1z C    16.2047  -13.7214
            20  N1y N    16.2167  -14.9954
            21  O2a O    14.8292  -15.9416
            22  C5a C    16.6000  -15.6583
            23  C1a C    17.3667  -15.6583
            24  O5a O    16.2167  -16.3166
            25  C1a C    14.2750  -16.4916
BOND        29
            1     7   8 2
            2    19  12 1
            3    12  13 1
            4    13  14 1
            5    14  15 1
            6    19  15 1 #Down
            7     8   5 1
            8    13  16 1
            9     4   9 1
            10   11  17 1
            11    9   6 2
            12    2   3 1
            13    1   2 2
            14   18  19 1
            15   19   4 1
            16    5  20 1
            17   20  18 1
            18   18  10 1
            19   10  11 1
            20    8  21 1
            21   11   1 1
            22    1  12 1
            23   20  22 1
            24   22  23 1
            25    4   5 2
            26   22  24 2
            27    6   7 1
            28   21  25 1
            29   16  17 1


entry: C09042
name: --- - Aspidospermine
formula: C22H30N2O2
kcf:
ATOM        26
            1   N1y N     4.3736  -12.8833
            2   C8y C     3.6670  -12.4729
            3   C8y C     3.6725  -11.6627
            4   C8x C     2.9752  -11.2507
            5   C8x C     2.2683  -11.6532
            6   C8x C     2.2629  -12.4634
            7   C8y C     2.9643  -12.8712
            8   C1y C     5.0663  -12.4748
            9   C1x C     5.7631  -12.8832
            10  C1x C     6.4704  -12.4857
            11  C1z C     6.4752  -11.6769
            12  C1x C     7.1787  -11.2771
            13  C1x C     7.1869  -10.4676
            14  C1x C     6.4916  -10.0578
            15  O2a O     2.9588  -13.6878
            16  C1a C     2.2499  -14.0872
            17  C1z C     5.0726  -11.6646
            18  C1y C     5.7747  -11.2602
            19  N1y N     5.7861  -10.4085
            20  C1x C     4.9262  -10.4191
            21  C1x C     4.6383  -11.1196
            22  C1b C     7.1750  -12.0792
            23  C1a C     7.8808  -11.6746
            24  C5a C     4.3753  -13.6958
            25  O5a O     3.6700  -14.1056
            26  C1a C     5.0781  -14.1027
BOND        30
            1    18  11 1
            2    11  12 1
            3    12  13 1
            4    13  14 1
            5    14  19 1
            6     5   6 1
            7     7  15 1
            8     6   7 2
            9    15  16 1
            10    7   2 1
            11    1   8 1
            12   17   3 1
            13   17   8 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   17  21 1 #Down
            19    8   9 1
            20   11  22 1 #Up
            21    9  10 1
            22   22  23 1
            23   10  11 1
            24    1  24 1
            25    2   1 1
            26   24  25 2
            27    2   3 2
            28   24  26 1
            29    3   4 1
            30    4   5 2


entry: C09043
name: --- - Auricularine
formula: C33H42N4
kcf:
ATOM        37
            1   C8x C     2.8994   -9.1264
            2   C8x C     2.1944   -9.5369
            3   C8x C     2.1976  -10.3549
            4   C8x C     3.6117   -9.5342
            5   C8y C     3.6128  -10.3487
            6   C8y C     2.9037  -10.7601
            7   N4x N     3.0786  -11.5587
            8   C8y C     3.8916  -11.6375
            9   C8y C     4.2202  -10.8903
            10  C1y C     5.0837  -12.6000
            11  C1y C     5.0837  -13.4166
            12  C2x C     5.7957  -13.8291
            13  C2y C     6.4993  -13.4166
            14  C1x C     6.4993  -12.6000
            15  C1z C     5.7957  -12.1917
            16  C8x C     1.6333  -13.2708
            17  C8x C     1.6333  -14.0875
            18  C8x C     2.3412  -14.4958
            19  C8x C     2.3412  -12.8624
            20  C8y C     3.0490  -13.2708
            21  C8y C     3.0499  -14.0881
            22  N1x N     3.8270  -14.3382
            23  C1z C     3.8255  -13.0148
            24  C1z C     4.3111  -13.6799
            25  C1y C     4.3066  -12.3505
            26  C1b C     4.9208  -10.4833
            27  C1b C     5.6292  -10.8833
            28  N1c N     6.3333  -10.4791
            29  C1a C     7.0375  -10.8791
            30  C1a C     6.3291   -9.6625
            31  C1x C     4.6416  -13.0124
            32  N1y N     4.7125  -14.3791
            33  C1x C     5.5000  -14.1666
            34  C1a C     4.7083  -15.2000
            35  C1a C     7.2041  -13.8291
            36  C1a C     5.3792  -11.4833
            37  C1a C     6.3708  -11.6125
BOND        43
            1    20  19 1
            2    19  16 2
            3     9   5 1
            4     4   1 2
            5    20  21 2
            6    21  22 1
            7    22  24 1
            8    23  20 1
            9     1   2 1
            10    2   3 2
            11    3   6 1
            12   23  24 1
            13   24  11 1
            14   10  25 1
            15   25  23 1
            16   25   8 1
            17    5   4 1
            18    9  26 1
            19   10  11 1
            20   26  27 1
            21   11  12 1
            22   27  28 1
            23   12  13 2
            24   28  29 1
            25   13  14 1
            26   28  30 1
            27   14  15 1
            28   23  31 1 #Up
            29   15  10 1
            30   24  32 1 #Up
            31    5   6 2
            32   32  33 1
            33   31  33 1
            34    6   7 1
            35   32  34 1
            36    7   8 1
            37   13  35 1
            38    8   9 2
            39   16  17 1
            40   15  36 1
            41   17  18 2
            42   15  37 1
            43   18  21 1


entry: C09044
name: --- - Quinquangulin
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C    -0.3931   -0.2414
            2   C8y C    -0.4138    0.5793
            3   C8y C     0.3241   -0.6345
            4   C8y C    -1.1035   -0.6759
            5   C8x C     0.2862    1.0103
            6   C8x C    -1.1448    0.9793
            7   C8y C     1.0276   -0.2069
            8   O1a O     0.3483   -1.4655
            9   C8y C    -1.8310   -0.2862
            10  O1a O    -1.0793   -1.5069
            11  C8y C     1.0069    0.6138
            12  C8y C    -1.8517    0.5448
            13  C8y C     1.7448   -0.5966
            14  C1a C    -2.5379   -0.7207
            15  O2x O     1.7103    1.0414
            16  O2a O    -2.5793    0.9414
            17  C8x C     2.4448   -0.1759
            18  O5x O     1.7621   -1.4276
            19  C8y C     2.4276    0.6448
            20  C1a C    -3.2897    0.5069
            21  C1a C     3.1379    1.0759
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21    7  11 1
            22    9  12 1
            23   17  19 2


entry: C09045
name: --- - Baloxine
formula: C21H24N2O4
kcf:
ATOM        27
            1   C1z C     5.0416  -11.3998
            2   C1y C     5.7460  -10.9886
            3   C2y C     5.0450  -12.2084
            4   C8y C     3.6478  -11.3998
            5   C1x C     4.5262  -10.7341
            6   C1z C     6.4498  -11.3963
            7   N1y N     5.7391  -10.1696
            8   C2y C     5.7529  -12.6127
            9   N1x N     4.3447  -12.6127
            10  C8y C     3.6478  -12.2084
            11  C8x C     2.9476  -10.9989
            12  C1x C     4.9374  -10.1207
            13  C1x C     6.4567  -12.2119
            14  C1x C     7.1569  -10.9817
            15  C1c C     7.1362  -11.7903
            16  C1x C     6.4463   -9.7584
            17  C8x C     2.9476  -12.6162
            18  C8x C     2.2576  -11.3998
            19  C5x C     7.1603  -10.1627
            20  C1a C     7.8262  -11.3929
            21  C8x C     2.2576  -12.2084
            22  O5x O     7.8709   -9.7458
            23  O1a O     7.1292  -12.6125
            24  C7a C     5.7500  -13.4333
            25  O7a O     5.0375  -13.8416
            26  O7a O     6.4625  -13.8416
            27  C1a C     6.4584  -14.6666
BOND        31
            1     2   7 1
            2     3   8 2
            3     3   9 1
            4     4  10 2
            5     4  11 1
            6     5  12 1
            7     6  13 1
            8     6  14 1 #Up
            9     6  15 1
            10    7  16 1
            11   10  17 1
            12   11  18 2
            13   14  19 1
            14   15  20 1
            15   17  21 2
            16    7  12 1
            17    8  13 1
            18    9  10 1
            19   16  19 1
            20   18  21 1
            21   19  22 2
            22    1   2 1
            23   15  23 1 #Down
            24    1   3 1
            25    8  24 1
            26    1   4 1
            27   24  25 2
            28    1   5 1 #Up
            29   24  26 1
            30    2   6 1
            31   26  27 1


entry: C09046
name: --- - Bleekerine
formula: C23H24N2O5
kcf:
ATOM        30
            1   C8y C     2.5669  -10.7439
            2   C8y C     2.5644  -11.5647
            3   C8x C     3.2752  -11.9794
            4   C8x C     3.2801  -10.3335
            5   C8y C     3.9950  -10.7482
            6   C8y C     3.9926  -11.5690
            7   O2a O     1.8639  -10.3376
            8   C8x C     5.9572   -9.6936
            9   C8x C     5.1330   -9.7609
            10  N5y N     6.4239  -10.3709 #+
            11  C8y C     6.0671  -11.1141
            12  C1x C     6.5327  -11.7887
            13  C1x C     7.2463  -10.3064
            14  C1y C     7.7077  -10.9809
            15  C1y C     7.3552  -11.7244
            16  C2y C     7.8174  -12.4009
            17  C2x C     8.6321  -12.3423
            18  O2x O     8.9929  -11.5989
            19  C1y C     8.5265  -10.9223
            20  C1a C     8.8929  -10.1368
            21  C7a C     7.4369  -13.1762
            22  O7a O     7.9281  -13.8860
            23  C8y C     5.2469  -11.1817
            24  C8y C     4.7771  -10.5111
            25  N5x N     4.7548  -11.8360 #-
            26  C1a C     7.4833  -14.6333
            27  O7a O     6.5667  -13.1708
            28  C1a C     1.1417  -10.7458
            29  O2a O     1.8458  -11.9750
            30  C1a C     1.1333  -11.5583
BOND        34
            1     1   2 1
            2     2   3 2
            3    23  11 1
            4    10   8 1
            5    14  15 1
            6    15  16 1
            7    16  17 2
            8    17  18 1
            9    18  19 1
            10   19  14 1
            11    8   9 2
            12   19  20 1 #Down
            13    9  24 1
            14   16  21 1
            15    3   6 1
            16   21  22 1
            17    5   4 1
            18    4   1 2
            19    5   6 2
            20   23  24 2
            21   24   5 1
            22    6  25 1
            23   25  23 1
            24   10  11 2
            25   22  26 1
            26   11  12 1
            27   21  27 2
            28   12  15 1
            29    7  28 1
            30   14  13 1
            31   13  10 1
            32    2  29 1
            33    1   7 1
            34   29  30 1


entry: C09047
name: --- - Rubrofusarin
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C    -0.5414   -0.2517
            2   C8y C    -0.5103    0.5793
            3   C8y C     0.1552   -0.6862
            4   C8y C    -1.2793   -0.6345
            5   C8x C     0.2172    0.9690
            6   C8x C    -1.2138    1.0241
            7   C8y C     0.8828   -0.3000
            8   O1a O     0.1276   -1.5138
            9   C8x C    -1.9793   -0.1931
            10  O1a O    -1.3103   -1.4621
            11  C8y C     0.9207    0.5241
            12  C8y C    -1.9483    0.6345
            13  C8y C     1.5793   -0.7414
            14  O2x O     1.6517    0.9034
            15  O2a O    -2.6517    1.0793
            16  C8x C     2.3138   -0.3586
            17  O5x O     1.5448   -1.5724
            18  C8y C     2.3483    0.4655
            19  C1a C    -3.3862    0.6897
            20  C1a C     3.0828    0.8448
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20    7  11 2
            21    9  12 1
            22   16  18 2


entry: C09048
name: --- - Spathelia bischromene
formula: C20H20O4
kcf:
ATOM        24
            1   C8y C     0.7759   -0.2517
            2   C8y C     0.0793   -0.6793
            3   C8y C     0.7552    0.5621
            4   C8y C     1.4897   -0.6379
            5   C8y C    -0.6345   -0.2931
            6   O2x O     0.1000   -1.4931
            7   C8y C     0.0345    0.9517
            8   O2x O     1.4483    0.9862
            9   C8x C     2.1793   -0.2138
            10  O5x O     1.5103   -1.4552
            11  C8y C    -0.6621    0.5241
            12  C2x C    -1.3276   -0.7138
            13  C1z C    -0.5897   -1.9138
            14  C2x C     0.0103    1.7690
            15  C8y C     2.1621    0.5966
            16  O2x O    -1.3793    0.9138
            17  C2x C    -1.3035   -1.5276
            18  C1a C    -1.1724   -2.6655
            19  C1a C    -0.0276   -2.7069
            20  C2x C    -0.7034    2.1552
            21  C1a C     2.8552    1.0172
            22  C1z C    -1.4034    1.7310
            23  C1a C    -2.1138    2.1172
            24  C1a C    -2.0793    1.2345
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   22  23 1
            23   22  24 1
            24    7  11 2
            25    9  15 2
            26   13  17 1
            27   20  22 1


entry: C09049
name: --- - Visnagin
formula: C13H10O4
kcf:
ATOM        17
            1   C8y C     0.3793   -0.1379
            2   C8y C    -0.3345   -0.5621
            3   C8y C     0.3759    0.6828
            4   C8y C     1.0931   -0.5448
            5   C8y C    -1.0517   -0.1586
            6   O2a O    -0.3241   -1.3897
            7   C8x C    -0.3483    1.0966
            8   O2x O     1.0862    1.1000
            9   C8x C     1.8069   -0.1310
            10  O5x O     1.0966   -1.3759
            11  C8y C    -1.0552    0.6690
            12  C8x C    -1.8379   -0.4138
            13  C1a C    -1.0345   -1.8172
            14  C8y C     1.8035    0.6897
            15  O2x O    -1.8448    0.9241
            16  C8x C    -2.3276    0.2517
            17  C1a C     2.5172    1.1103
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14   11  15 1
            15   12  16 2
            16   14  17 1
            17    7  11 2
            18    9  14 2
            19   15  16 1


entry: C09050
name: --- - Bonafousine
formula: C35H40N4O3
kcf:
ATOM        42
            1   C1z C    17.2581  -14.1535
            2   C1y C    17.6868  -13.5781
            3   C1x C    17.8340  -14.6165
            4   C1y C    18.3553  -14.0043
            5   C1y C    18.8332  -13.5028
            6   C1x C    19.4500  -13.9726
            7   C1b C    19.0694  -12.7095
            8   C8x C    16.8635  -17.5948
            9   C8x C    16.8418  -16.7307
            10  C8x C    16.1394  -16.3169
            11  C8x C    16.1911  -18.0494
            12  C8y C    15.4886  -17.6439
            13  C8y C    15.4670  -16.7756
            14  N4y N    14.7290  -16.5061
            15  C8y C    14.2687  -17.2169
            16  C1y C    13.5243  -17.1377
            17  N1x N    13.0467  -17.8355
            18  C1x C    13.3549  -18.6332
            19  C1x C    14.1867  -18.6915
            20  C1x C    13.6809  -15.6449
            21  C1x C    13.2042  -16.3393
            22  C1y C    14.4667  -15.7459
            23  C8y C    14.6192  -18.0417
            24  C8y C    15.4487  -13.7348
            25  N4x N    16.1246  -14.6843
            26  C8y C    15.4495  -14.4506
            27  C8x C    14.8260  -13.3752
            28  C8y C    14.8260  -14.8144
            29  C8x C    14.2086  -13.7348
            30  C8y C    14.2086  -14.4506
            31  O1a O    13.5917  -14.8084
            32  C8y C    16.5448  -14.1055
            33  C8y C    16.1371  -13.5243
            34  C1x C    16.3371  -12.8338
            35  C1x C    16.9977  -12.5617
            36  N1y N    17.6201  -12.9082
            37  C1x C    18.1375  -11.9417
            38  C7a C    17.0501  -14.9125
            39  O7a O    17.6083  -15.4708
            40  C1a C    17.4001  -16.2375
            41  O7a O    16.2834  -15.1167
            42  C1a C    19.8763  -12.5192
BOND        50
            1     3   4 1
            2     5   6 1
            3     1   2 1
            4     1   3 1
            5     2   5 1
            6    16  17 1
            7    17  18 1
            8    18  19 1
            9    33  24 1
            10   32  25 1
            11   24  26 2
            12   24  27 1
            13   26  28 1
            14   27  29 2
            15   28  30 2
            16   25  26 1
            17   29  30 1
            18   19  23 1
            19   30  31 1
            20   12  13 2
            21   32  33 2
            22    8   9 1
            23   33  34 1
            24   32   1 1
            25   20  21 1
            26   34  35 1
            27   21  16 1
            28   35  36 1
            29    2  36 1
            30   22  20 1
            31   14  22 1
            32   13  14 1
            33   15  23 2
            34   23  12 1
            35   14  15 1
            36   36  37 1 #Up
            37    9  10 2
            38   10  13 1
            39    1  38 1 #Down
            40   12  11 1
            41   38  39 1
            42   11   8 2
            43   39  40 1
            44   15  16 1
            45   38  41 2
            46   22  28 1
            47    4  37 1 #Up
            48    4   6 1
            49    7  42 1
            50    5   7 1 #Up


entry: C09051
name: --- - Borrecapine
formula: C20H24N2O
kcf:
ATOM        23
            1   C1y C     5.1013  -11.7536
            2   C1z C     5.5806  -11.0742
            3   C5a C     4.2806  -11.7501
            4   N1x N     5.5978  -12.4191
            5   C1x C     6.3737  -11.3260
            6   C2b C     5.1703  -10.3570
            7   C1a C     5.9909  -10.3536
            8   C8y C     3.8668  -12.4674
            9   O5a O     3.8599  -11.0294
            10  C1y C     6.3841  -12.1536
            11  C2a C     4.3461  -10.3570
            12  C8y C     3.0840  -12.7191
            13  C8x C     4.3530  -13.1363
            14  C2b C     7.0530  -12.6294
            15  C8y C     3.0806  -13.5467
            16  C8x C     2.3668  -12.3087
            17  N4x N     3.8668  -13.8053
            18  C2c C     7.8047  -12.2880
            19  C8x C     2.3668  -13.9674
            20  C8x C     1.6496  -12.7191
            21  C1a C     8.4806  -12.7605
            22  C1a C     7.8013  -11.4570
            23  C8x C     1.6496  -13.5501
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13   10  14 1 #Up
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23    5  10 1
            24   15  17 1
            25   20  23 1


entry: C09052
name: --- - Borreline
formula: C17H18N2O
kcf:
ATOM        20
            1   C1y C     5.8091  -11.7612
            2   C1z C     6.2884  -11.0819
            3   C5a C     4.9918  -11.7578
            4   N2x N     6.3056  -12.4233
            5   C1x C     7.0815  -11.3302
            6   C2b C     5.8780  -10.3612
            7   C1a C     6.6953  -10.3578
            8   C8y C     4.5815  -12.4716
            9   O5a O     4.5711  -11.0371
            10  C2y C     7.0918  -12.1578
            11  C2a C     5.0539  -10.3612
            12  C8y C     3.7987  -12.7233
            13  C8x C     5.0608  -13.1371
            14  C1a C     7.7573  -12.6336
            15  C8y C     3.7987  -13.5474
            16  C8x C     3.0884  -12.3095
            17  N4x N     4.5780  -13.8060
            18  C8x C     3.0884  -13.9681
            19  C8x C     2.3677  -12.7233
            20  C8x C     2.3677  -13.5509
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    5  10 1
            21   15  17 1
            22   19  20 1


entry: C09053
name: --- - Alloimperatorin
formula: C16H14O4
kcf:
ATOM        20
            1   C8y C    -0.3931    0.2931
            2   C8y C     0.3241   -0.1276
            3   C8y C    -1.1103   -0.1172
            4   C1b C    -0.3862    1.1241
            5   C8y C     0.3138   -0.9483
            6   C8x C     1.0448    0.2724
            7   C8y C    -1.1172   -0.9414
            8   C8x C    -1.8931    0.1448
            9   C2b C     0.3345    1.5345
            10  C8y C    -0.4069   -1.3621
            11  O7x O     1.0207   -1.3724
            12  C8x C     1.7517   -0.1448
            13  O2x O    -1.9035   -1.1931
            14  C8x C    -2.3862   -0.5207
            15  C2c C     0.3414    2.3655
            16  O1a O    -0.4103   -2.1931
            17  C8y C     1.7414   -0.9690
            18  C1a C     1.0621    2.7724
            19  C1a C    -0.3759    2.7828
            20  O7x O     2.4517   -1.3966
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 2
            20    7  10 2
            21   12  17 1
            22   13  14 1


entry: C09054
name: --- - Borrerine
formula: C16H20N2
kcf:
ATOM        18
            1   C8y C     5.0306  -12.4538
            2   C8y C     4.4892  -11.8538
            3   C1y C     5.8272  -12.2848
            4   N4x N     4.6272  -13.1538
            5   C8y C     3.7547  -12.1848
            6   C1x C     4.7478  -11.0710
            7   N1y N     6.0858  -11.5124
            8   C2b C     6.3892  -12.9193
            9   C8y C     3.7754  -12.9883
            10  C8x C     3.0340  -11.7917
            11  C1x C     5.5478  -10.9089
            12  C1a C     6.9237  -11.3365
            13  C2c C     7.2272  -12.7434
            14  C8x C     3.0754  -13.4158
            15  C8x C     2.3409  -12.2227
            16  C1a C     7.7892  -13.3848
            17  C1a C     7.6478  -11.9986
            18  C8x C     2.3616  -13.0296
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18    5   9 2
            19    7  11 1
            20   15  18 1


entry: C09055
name: --- - 6-Acetylpicropolin
formula: C24H28O9
kcf:
ATOM        33
            1   C1z C    11.6034  -16.5530
            2   C7x C    12.3122  -16.1380
            3   O7x O    12.1365  -15.3356
            4   C1y C    11.3191  -15.2549
            5   C1x C    10.9896  -16.0072
            6   C1z C    10.8792  -17.7961
            7   C1z C    10.1654  -18.2099
            8   C1y C    10.8826  -16.9651
            9   C1y C    11.5964  -18.2099
            10  C1b C    10.8723  -18.6203
            11  C1x C     9.7482  -18.9237
            12  O2x O    10.5792  -18.9272
            13  C1x C     9.4482  -17.7961
            14  C1x C    10.1689  -16.5513
            15  C5x C    12.3171  -17.8030
            16  O7a O    11.5895  -19.0341
            17  O7a O    11.2861  -19.3375
            18  C1x C     9.4482  -16.9651
            19  C1y C    12.3206  -16.9720
            20  C7a C    12.2999  -19.4513
            21  C7a C    10.8758  -20.0547
            22  C1a C    13.0413  -16.5582
            23  C1a C    12.2930  -20.2789
            24  O7a O    13.0171  -19.0478
            25  C1a C    11.2861  -20.7651
            26  O7a O    10.0482  -20.0547
            27  O2x O    11.7178  -13.1514
            28  C8x C    10.8921  -13.1582
            29  C8x C    10.6432  -13.9455
            30  C8x C    11.9793  -13.9348
            31  C8y C    11.3134  -14.4309
            32  O5x O    13.0287  -18.2204
            33  O7x O    13.0208  -15.7208
BOND        37
            1     6   8 1
            2     6   9 1
            3     6  10 1 #Down
            4     7  11 1 #Up
            5     7  12 1 #Down
            6     7  13 1
            7     8   1 1
            8     8  14 1
            9     9  15 1
            10    9  16 1 #Down
            11   10  17 1
            12   13  18 1
            13    1  19 1
            14   16  20 1
            15   17  21 1
            16   19  22 1 #Down
            17   20  23 1
            18   20  24 2
            19   21  25 1
            20   21  26 2
            21   11  12 1
            22   14  18 1
            23   15  19 1
            24    4  31 1 #Up
            25    4   5 1
            26    1   5 1 #Up
            27   30  27 1
            28   27  28 1
            29   28  29 2
            30   29  31 1
            31    1   2 1 #Down
            32    2   3 1
            33   30  31 2
            34    3   4 1
            35   15  32 2
            36    6   7 1
            37    2  33 2


entry: C09056
name: --- - Ammoresinol
formula: C24H30O4
kcf:
ATOM        28
            1   C8x C    -2.2750   -9.1750
            2   C8y C    -2.2750  -10.0042
            3   C8x C    -1.5546  -10.4167
            4   C8x C    -1.5546   -8.7583
            5   C8y C    -0.8385   -9.1750
            6   C8y C    -0.8420  -10.0042
            7   O7x O    -0.1251  -10.4197
            8   C8y C     0.5953  -10.0103
            9   C8y C     0.5988   -9.1811
            10  C8y C    -0.1181   -8.7614
            11  C1b C     1.3192   -8.7675
            12  C2b C     2.0360   -9.1872
            13  C2c C     2.7564   -8.7736
            14  C1b C     3.4691   -9.1933
            15  C1b C     4.1895   -8.7797
            16  C2b C     4.9064   -9.1994
            17  C2c C     5.6268   -8.7858
            18  C1b C     6.3437   -9.2055
            19  C1b C     7.0641   -8.7919
            20  C2b C     7.7809   -9.2116
            21  C2c C     8.5013   -8.7980
            22  C1a C     9.2140   -9.2177
            23  C1a C     8.5048   -7.9689
            24  C1a C     2.7600   -7.9444
            25  C1a C     5.6303   -7.9566
            26  O1a O    -2.9893  -10.4170
            27  O1a O    -0.1146   -7.9322
            28  O7x O     1.3121  -10.4258
BOND        29
            1     3   6 1
            2    13  14 1
            3     5   4 1
            4    14  15 1
            5     4   1 2
            6    15  16 1
            7     5   6 2
            8    16  17 2
            9     6   7 1
            10   17  18 1
            11    7   8 1
            12   18  19 1
            13    8   9 1
            14   19  20 1
            15    9  10 2
            16   20  21 2
            17   10   5 1
            18   21  22 1
            19   21  23 1
            20    9  11 1
            21   13  24 1
            22    1   2 1
            23   17  25 1
            24   11  12 1
            25    2  26 1
            26    2   3 2
            27   10  27 1
            28   12  13 2
            29    8  28 2


entry: C09057
name: --- - Acutilol A
formula: C20H32O2
kcf:
ATOM        22
            1   C1y C    -1.7931    0.0931
            2   C2y C    -1.7931    0.9241
            3   C1y C    -1.1379   -0.4172
            4   C2y C    -2.5828   -0.1655
            5   C1x C    -2.5828    1.1828
            6   C2y C    -1.1586    1.4414
            7   C1y C    -0.3310   -0.2241
            8   O1a O    -1.1448   -1.2414
            9   C2x C    -3.0690    0.5103
            10  C1a C    -2.8414   -0.9483
            11  C1x C    -0.3448    1.2655
            12  C1a C    -1.1655    2.2724
            13  C1x C     0.0241    0.5276
            14  C1c C     0.3862   -0.6310
            15  C1b C     1.1035   -0.2172
            16  C1a C     0.3828   -1.4586
            17  C1b C     1.8172   -0.6276
            18  C1y C     2.5310   -0.2138
            19  C1z C     3.2483   -0.6207
            20  O2x O     3.2414    0.2069
            21  C1a C     3.9655   -0.2103
            22  C1a C     3.2448   -1.4517
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22    5   9 1
            23   11  13 1
            24   19  20 1


entry: C09058
name: --- - Ajugarin I
formula: C24H34O7
kcf:
ATOM        31
            1   C1z C    -0.2000   -0.5586
            2   C1z C    -0.9138   -0.9724
            3   C1y C    -0.1966    0.2724
            4   C1y C     0.5172   -0.9724
            5   C1b C    -0.2069   -1.3828
            6   C1x C    -1.3310   -1.6862
            7   O2x O    -0.5000   -1.6897
            8   C1x C    -1.6310   -0.5586
            9   C1z C     0.5241    0.6862
            10  C1x C    -0.9103    0.6862
            11  C1x C     1.2379   -0.5655
            12  O7a O     0.5103   -1.7966
            13  O7a O     0.2069   -2.1000
            14  C1x C    -1.6310    0.2724
            15  C1y C     1.2414    0.2655
            16  C1b C     0.1000    1.4069
            17  C1a C     0.9310    1.4069
            18  C7a C     1.2207   -2.2138
            19  C7a C    -0.2034   -2.8172
            20  C1a C     1.9621    0.6793
            21  C1b C     0.5138    2.1241
            22  C1a C     1.2138   -3.0414
            23  O7a O     1.9379   -1.8103
            24  C1a C     0.2069   -3.5276
            25  O7a O    -1.0310   -2.8172
            26  C2y C     0.0931    2.8448
            27  C2x C    -0.7345    2.8000
            28  C1x C     0.3069    3.6448
            29  C7x C    -1.0310    3.5724
            30  O7x O    -0.3862    4.0862
            31  O7x O    -1.8310    3.7828
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16    9  17 1 #Down
            17   12  18 1
            18   13  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31    6   7 1
            32   10  14 1
            33   11  15 1
            34   29  30 1


entry: C09059
name: --- - Alectrol
formula: C19H22O6
kcf:
ATOM        25
            1   C1y C     6.1402  -13.5435
            2   C2x C     6.3575  -14.3401
            3   O7x O     6.8333  -13.0953
            4   C2y C     7.1782  -14.3849
            5   C7x C     7.4747  -13.6159
            6   C1a C     7.6299  -15.0815
            7   O7x O     8.2747  -13.4022
            8   C1y C     3.4464  -11.4659
            9   C1y C     3.9326  -12.1384
            10  C1z C     2.6602  -11.7108
            11  O7x O     3.9395  -10.7970
            12  C2y C     4.7223  -11.8866
            13  C2x C     3.4361  -12.8039
            14  C2y C     2.6499  -12.5349
            15  C1z C     1.9430  -11.2935
            16  O1a O     2.6464  -10.8797
            17  C7x C     4.7258  -11.0591
            18  C2b C     5.4361  -12.3004
            19  C1x C     1.9430  -12.9522
            20  C1x C     1.2223  -11.7073
            21  C1a C     1.7189  -10.4901
            22  C1a C     1.1085  -11.2935
            23  O7x O     5.3982  -10.5728
            24  C1x C     1.2223  -12.5349
            25  O2a O     5.4292  -13.1250
BOND        28
            1     1   3 1
            2     2   4 2
            3     3   5 1
            4     4   6 1
            5     5   7 2
            6     4   5 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    9  12 1
            11    9  13 1
            12   10  14 1
            13   10  15 1
            14   10  16 1 #Either
            15   11  17 1
            16   12  18 2
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   15  22 1
            21   17  23 2
            22   19  24 1
            23   12  17 1
            24   13  14 2
            25   20  24 1
            26    1   2 1
            27   18  25 1
            28   25   1 1


entry: C09060
name: --- - Angelicin - Isopsoralen
formula: C11H6O3
kcf:
ATOM        14
            1   C8x C     0.3000   -3.2542
            2   C8x C     1.0162   -2.8417
            3   C8y C     1.7282   -3.2542
            4   C8y C     1.7247   -4.0792
            5   O7x O     2.4374   -4.4947
            6   C8y C     3.1536   -4.0853
            7   C8x C     3.1571   -3.2603
            8   C8x C     2.4444   -2.8447
            9   C8y C     1.0162   -4.4917
            10  C8y C     0.2998   -4.0762
            11  O2x O    -0.3168   -4.6292
            12  C8x C     0.0187   -5.3863
            13  C8x C     0.8425   -5.3014
            14  O7x O     3.8663   -4.5008
BOND        16
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 2
            5     8   3 1
            6     1  10 1
            7     9   4 1
            8     3   2 1
            9     2   1 2
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13   9 1
            15    3   4 2
            16    6  14 2


entry: C09061
name: --- - Allogibberic acid
formula: C18H20O3
kcf:
ATOM        21
            1   C8y C    14.6574  -12.9292
            2   C8y C    14.6549  -13.7084
            3   C1y C    15.3324  -14.1063
            4   C8x C    13.3042  -12.9292
            5   C8x C    13.3042  -13.7084
            6   C8y C    13.9829  -14.1000
            7   C8x C    13.9829  -12.5375
            8   C1y C    16.0064  -12.9334
            9   C1z C    16.0038  -13.7125
            10  C1x C    16.6773  -14.1100
            11  C1z C    17.3534  -13.7243
            12  C1x C    17.3602  -12.9452
            13  C1x C    16.6867  -12.5477
            14  C6a C    15.3332  -14.8896
            15  O6a O    14.6566  -15.2778
            16  O6a O    16.0106  -15.2764
            17  C1a C    13.9845  -14.8834
            18  C1x C    15.9958  -14.4917
            19  C2y C    17.3500  -14.5042
            20  C2a C    17.8948  -15.0594
            21  O1a O    18.0250  -14.1125
BOND        24
            1     4   5 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11  12 1
            6    12  13 1
            7    13   8 1
            8     5   6 2
            9     6   2 1
            10    3  14 1 #Up
            11    1   7 1
            12   14  15 1
            13    7   4 2
            14   14  16 2
            15    8   1 1
            16    6  17 1
            17    9  18 1 #Up
            18    1   2 2
            19   11  19 1 #Up
            20   18  19 1
            21    2   3 1
            22   19  20 2
            23    3   9 1
            24   11  21 1


entry: C09062
name: --- - Antheridiogen-An
formula: C20H24O6
kcf:
ATOM        26
            1   C1z C    15.0028  -14.6562
            2   C1y C    15.0004  -15.4396
            3   C1y C    15.6778  -15.8333
            4   C1x C    13.6542  -14.6541
            5   C1y C    13.6542  -15.4375
            6   C1z C    14.3329  -15.8250
            7   C1x C    14.3329  -14.2625
            8   C1z C    16.3560  -14.6604
            9   C2y C    16.3497  -15.4414
            10  C2x C    17.0215  -15.8332
            11  C1y C    17.6995  -15.4482
            12  C2y C    17.7058  -14.6714
            13  C1y C    17.0341  -14.2713
            14  O1a O    17.0405  -13.4921
            15  C7a C    15.6795  -16.6167
            16  O1a O    12.9774  -15.8254
            17  C1x C    17.1334  -14.6583
            18  C1x C    16.9167  -15.4458
            19  O7x O    14.9959  -13.8709
            20  C7x C    13.9333  -15.1458
            21  O7x O    14.5875  -15.1042
            22  O7a O    15.0034  -17.0098
            23  O7a O    16.3583  -17.0083
            24  C2a C    18.3818  -14.2811
            25  C1a C    14.3305  -16.6182
            26  C1a C    15.0043  -17.7905
BOND        30
            1    13   8 1
            2     5   6 1
            3    13  14 1 #Up
            4     6   2 1
            5     3  15 1 #Up
            6     1   7 1
            7     7   4 1
            8     5  16 1 #Up
            9     8   1 1
            10    8  17 1 #Down
            11   11  18 1 #Down
            12   17  18 1
            13    1   2 1
            14    1  19 1 #Down
            15    2   3 1
            16    6  20 1 #Down
            17   20  19 1
            18    3   9 1
            19   20  21 2
            20    4   5 1
            21    6  25 1
            22    8   9 1
            23   15  22 1
            24    9  10 2
            25   15  23 2
            26   10  11 1
            27   11  12 1
            28   12  24 2
            29   12  13 1
            30   22  26 1


entry: C09063
name: --- - Asebotoxin II
formula: C23H36O6
kcf:
ATOM        29
            1   C1z C    16.4802  -13.7491
            2   C1y C    17.2587  -14.0016
            3   C1y C    16.3009  -12.9575
            4   C1x C    15.9629  -14.3836
            5   C1x C    16.7205  -14.4935
            6   C1y C    17.8581  -13.4430
            7   O7a O    17.5267  -15.0621
            8   C2y C    15.5671  -12.5919
            9   C1x C    16.9078  -12.4024
            10  C1y C    15.1429  -14.3767
            11  C1z C    18.0595  -14.1727
            12  C1x C    17.6863  -12.6471
            13  C7a C    17.1164  -15.7649
            14  C1y C    14.8368  -12.9403
            15  C2a C    15.5775  -11.7754
            16  C1z C    14.6367  -13.7284
            17  O1a O    15.1394  -15.1856
            18  C1a C    18.6366  -14.3407
            19  O1a O    18.1656  -14.8783
            20  C1b C    17.5302  -16.4709
            21  O7a O    16.2999  -15.7683
            22  C1x C    14.1402  -12.4982
            23  C1z C    13.8237  -13.7912
            24  O1a O    14.6298  -14.5415
            25  C1a C    17.1198  -17.1737
            26  C1y C    13.5168  -13.0292
            27  C1a C    13.8168  -14.6078
            28  C1a C    13.1099  -14.1905
            29  O1a O    12.7244  -12.8326
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1 #Up
            17   11  18 1 #Up
            18   11  19 1 #Down
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   16  24 1 #Up
            24   20  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   26  29 1 #Up
            29    6  11 1 #Up
            30    9  12 1
            31   14  16 1
            32   23  26 1


entry: C09064
name: --- - Atractyloside
formula: C30H44O16S2. 2K
kcf:
ATOM        50
            1   O6a O     6.8864   -8.8917
            2   C6a C     7.5925   -8.4834
            3   O6a O     8.2986   -8.8917
            4   C1y C     7.5962   -7.4081
            5   C1z C     9.7099   -6.1888
            6   C1y C    10.4299   -4.9654
            7   C1y C    10.4125   -6.5958
            8   C2y C    11.1375   -5.3708
            9   O1a O    10.6222   -7.3896
            10  C2a C    11.9269   -5.1645
            11  C1y C     9.0113   -5.7757
            12  C1x C    10.4189   -5.7861
            13  C1x C     9.7099   -7.0046
            14  C1z C     8.2983   -6.1819
            15  C1x C     9.0182   -4.9599
            16  C1x C     9.0044   -7.4115
            17  C1y C     8.2948   -7.0018
            18  C1x C     7.5962   -5.7723
            19  C1a C     8.2914   -5.3626
            20  C1x C     9.7237   -4.5607
            21  C1y C     6.8874   -6.1819
            22  C1x C     6.8874   -7.0018
            23  O2a O     6.0986   -5.7348
            24  C1y C     5.3029   -6.1758
            25  C1y C     5.3029   -6.9949
            26  O2x O     4.5898   -5.7654
            27  C1y C     4.5932   -7.4046
            28  O7a O     5.9701   -7.4012
            29  C1y C     3.8844   -6.1750
            30  C1y C     3.8844   -6.9984
            31  O2a O     4.5967   -8.2204
            32  C7a C     5.9667   -8.2135
            33  C1b C     3.1754   -5.7654
            34  O2a O     3.1789   -7.4046
            35  S4a S     3.9016   -8.6439
            36  C1b C     5.2681   -8.6266
            37  O7a O     6.5964   -8.4947
            38  O1a O     3.1685   -4.9461
            39  S4a S     2.4734   -7.0018
            40  O3c O     3.2185   -9.0238
            41  O0  O     3.2725   -8.2889 #-
            42  O3c O     4.6173   -9.0362
            43  C1c C     5.2784   -9.4424
            44  O0  O     1.7291   -6.6614 #-
            45  O3c O     2.4699   -6.1819
            46  O3c O     2.4699   -7.8177
            47  C1a C     4.5723   -9.8589
            48  C1a C     5.9839   -9.8451
            49  Z   K     0.6792   -6.7458 #+
            50  Z   K     2.1792   -8.9958 #+
BOND        52
            1     4   2 1 #Down
            2     8  10 2
            3     1   2 2
            4     5   7 1 #Up
            5     2   3 1
            6     6   8 1 #Up
            7     8   7 1
            8     5  11 1
            9     5  12 1
            10    5  13 1
            11   11  14 1
            12   11  15 1
            13   12   6 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   14  19 1 #Down
            18   15  20 1
            19   17   4 1
            20   18  21 1
            21    4  22 1
            22   21  23 1 #Up
            23   24  23 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1
            32   29  33 1 #Up
            33   30  34 1 #Down
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   34  39 1
            39   35  40 2
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   39  44 1
            44   39  45 2
            45   39  46 2
            46   43  47 1
            47   43  48 1
            48    6  20 1
            49   16  17 1
            50   21  22 1
            51   29  30 1
            52    7   9 1 #Down


entry: C09065
name: --- - Baliospermin
formula: C32H50O8
kcf:
ATOM        40
            1   C1z C    -0.4897    0.4621
            2   C1y C    -0.4276   -0.3379
            3   C1z C     0.2379    0.1172
            4   C1x C    -1.2069    0.8207
            5   O7a O     0.0759    1.0345
            6   C1y C    -1.1000   -0.7862
            7   C1a C     0.9241    0.5172
            8   C1a C     1.0069   -0.0897
            9   C1y C    -1.8759    0.3690
            10  C7a C     0.0724    1.8345
            11  C1y C    -0.9310   -1.5690
            12  C1z C    -1.8241   -0.4310
            13  C1a C    -2.5724    0.7759
            14  C1b C     0.7655    2.2345
            15  O7a O    -0.6241    2.2345
            16  C1z C    -1.4345   -2.1828
            17  O2x O    -0.6483   -2.3103
            18  C1y C    -2.5310   -0.7724
            19  O1a O    -1.8310   -1.2310
            20  C1b C     1.4552    1.8379
            21  C1y C    -2.2379   -2.1793
            22  C1b C    -1.4414   -2.9828
            23  C1z C    -2.7207   -1.5483
            24  C2x C    -3.2103   -0.3448
            25  C1b C     2.1483    2.2414
            26  O1a O    -2.2414   -2.9759
            27  O1a O    -0.7517   -3.3793
            28  C5x C    -3.5276   -1.6035
            29  O1a O    -2.7379   -2.3448
            30  C2y C    -3.8241   -0.8586
            31  C1b C     2.8345    1.8414
            32  O5x O    -3.9517   -2.2759
            33  C1a C    -4.6000   -0.6621
            34  C1b C     3.5310    2.2448
            35  C1b C     4.2172    1.8448
            36  C1b C     4.9103    2.2483
            37  C1b C     5.6000    1.8483
            38  C1b C     6.2931    2.2517
            39  C1b C     6.9828    1.8552
            40  C1a C     7.6759    2.2552
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Down
            19   14  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   18  23 1
            23   18  24 1
            24   20  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 2
            30   25  31 1
            31   28  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40    2   3 1
            41    9  12 1
            42   16  17 1
            43   21  23 1
            44   28  30 1


entry: C09066
name: --- - Cafestol
formula: C20H28O3
kcf:
ATOM        23
            1   C1z C     5.4975  -11.9283
            2   C1y C     4.8113  -11.5214
            3   C1x C     6.1941  -11.5352
            4   C1x C     5.4975  -12.7249
            5   C1z C     4.1148  -11.9214
            6   C1x C     4.8182  -10.7214
            7   C1y C     6.2010  -10.7318
            8   C1x C     4.8044  -13.1214
            9   C1y C     4.1113  -12.7214
            10  C1x C     3.4251  -11.5214
            11  C1a C     4.1079  -11.1214
            12  C1x C     5.5113  -10.3283
            13  C1x C     2.7286  -11.9214
            14  C8y C     3.4255  -13.1171
            15  C8y C     2.7320  -12.7214
            16  O2x O     2.1414  -13.2586
            17  C8x C     2.4699  -13.9863
            18  C8x C     3.2634  -13.8989
            19  C1x C     6.2083  -12.3375
            20  C1z C     6.9125  -11.1417
            21  C1b C     7.6250  -10.7250
            22  O1a O     8.3375  -11.1375
            23  O1a O     7.6250  -11.5542
BOND        27
            1     5  11 1 #Down
            2     6  12 1
            3     9  14 1
            4    10  13 1
            5     7  12 1
            6     8   9 1
            7    13  15 1
            8     1   2 1
            9     1   3 1
            10    1   4 1
            11    2   5 1
            12   14  15 2
            13   15  16 1
            14   16  17 1
            15   17  18 2
            16   18  14 1
            17    2   6 1
            18    1  19 1 #Up
            19    3   7 1
            20    7  20 1 #Up
            21   19  20 1
            22    4   8 1
            23   20  21 1 #Up
            24    5   9 1
            25   21  22 1
            26    5  10 1
            27   20  23 1 #Down


entry: C09067
name: --- - Callicarpone
formula: C20H28O4
kcf:
ATOM        24
            1   C1z C     1.2586    0.9793
            2   C1y C     0.5483    1.4000
            3   O2x O     1.2621    1.8103
            4   C1x C     1.2552    0.1517
            5   C1d C     1.9759    1.4034
            6   C5x C    -0.1724    0.9931
            7   C2y C     0.5345   -0.2517
            8   C1a C     1.9724    2.2345
            9   C1a C     1.9724    0.5759
            10  O1a O     2.6931    0.9897
            11  C2y C    -0.1793    0.1655
            12  O5x O    -0.8828    1.4138
            13  C5x C     0.5345   -1.0793
            14  C1z C    -0.8966   -0.2448
            15  C1x C    -0.1862   -1.4931
            16  O5x O     1.2517   -1.5000
            17  C1y C    -0.9000   -1.0724
            18  C1x C    -1.6103    0.1690
            19  C1a C    -0.9034    0.5828
            20  C1z C    -1.6103   -1.4897
            21  C1x C    -2.3310   -0.2448
            22  C1x C    -2.3310   -1.0724
            23  C1a C    -1.2069   -2.2069
            24  C1a C    -2.0379   -2.2069
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 1
            24    2   3 1
            25    7  11 2
            26   15  17 1
            27   21  22 1


entry: C09068
name: --- - Candletoxin A
formula: C35H44O9
kcf:
ATOM        44
            1   C1z C    15.8411  -13.7530
            2   C1y C    15.8997  -14.5917
            3   C1z C    16.5970  -14.1185
            4   C1x C    15.0928  -13.3875
            5   O7a O    15.8342  -12.9212
            6   C1y C    15.2031  -15.0579
            7   C1b C    17.3150  -14.5331
            8   C1a C    17.3150  -13.6944
            9   C1y C    14.3956  -13.8496
            10  C7a C    16.5556  -12.4999
            11  C1z C    14.4507  -14.6848
            12  C2x C    15.3824  -15.8724
            13  O7a O    18.0363  -14.1116
            14  C1a C    13.6466  -13.4840
            15  C1b C    17.2770  -12.9178
            16  O7a O    16.5522  -11.6647
            17  C1y C    13.7672  -15.0613
            18  O1a O    14.4855  -15.4749
            19  C2y C    14.8542  -16.5103
            20  C7a C    18.7578  -14.5193
            21  C8y C    17.9949  -12.4930
            22  C1z C    13.5121  -15.8441
            23  C2x C    13.1010  -14.5676
            24  C1x C    14.0224  -16.5035
            25  C1b C    15.5721  -16.9283
            26  C1c C    19.4723  -14.0978
            27  O7a O    18.7509  -15.3544
            28  C8x C    18.7129  -12.9109
            29  C8x C    17.9949  -11.6681
            30  C5x C    12.6803  -15.8406
            31  O1a O    13.2872  -16.6483
            32  C2y C    12.4279  -15.0544
            33  O7a O    16.2901  -16.5035
            34  C1b C    20.1936  -14.5158
            35  C1a C    20.1867  -13.6806
            36  C8x C    19.4309  -12.4964
            37  C8x C    18.7129  -11.2543
            38  O5x O    12.1900  -16.5103
            39  C1a C    11.6341  -14.7883
            40  C7a C    17.0115  -16.9249
            41  C1a C    20.9909  -14.2986
            42  C8x C    19.4309  -11.6681
            43  C1a C    17.7329  -16.5000
            44  O7a O    17.0081  -17.7566
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 2
            28   21  29 1
            29   22  30 1
            30   22  31 1 #Up
            31   23  32 2
            32   25  33 1
            33   26  34 1
            34   26  35 1
            35   28  36 1
            36   29  37 2
            37   30  38 2
            38   32  39 1
            39   33  40 1
            40   34  41 1
            41   36  42 2
            42   40  43 1
            43   40  44 2
            44    2   3 1
            45    9  11 1
            46   22  24 1
            47   30  32 1
            48   37  42 1


entry: C09069
name: --- - Carnosol
formula: C20H26O4
kcf:
ATOM        24
            1   C1z C    -0.6414   -0.3103
            2   C8y C     0.0586    0.0897
            3   C1y C    -0.6448   -1.1207
            4   C7x C    -0.6483    0.5000
            5   C1x C    -1.3379    0.0931
            6   C8y C     0.7552   -0.3207
            7   C8y C     0.0655    0.9000
            8   C1x C     0.0517   -1.5276
            9   C1z C    -1.3379   -1.5241
            10  O7x O     0.1793   -0.5448
            11  O7x O    -1.3517    0.9034
            12  C1x C    -2.0379   -0.3103
            13  C1y C     0.7552   -1.1276
            14  C8x C     1.4586    0.0828
            15  C8y C     0.7690    1.2966
            16  O1a O    -0.6276    1.3103
            17  C1x C    -2.0379   -1.1207
            18  C1a C    -1.7517   -2.2207
            19  C1a C    -1.1345   -2.3034
            20  C8y C     1.4655    0.8897
            21  O1a O     0.7759    2.1069
            22  C1c C     2.1690    1.2862
            23  C1a C     2.8655    0.8759
            24  C1a C     2.1759    2.0931
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    7  16 1
            16    9  17 1
            17    9  18 1
            18    9  19 1
            19   14  20 2
            20   15  21 1
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24    8  13 1
            25   13  10 1 #Up
            26   12  17 1
            27   15  20 1


entry: C09070
name: --- - Caryoptin
formula: C26H36O9
kcf:
ATOM        35
            1   C1z C    17.0254  -16.1435
            2   C1z C    16.3116  -16.5573
            3   C1y C    17.0289  -15.3159
            4   C1y C    17.7427  -16.5608
            5   C1b C    17.0185  -16.9677
            6   C1y C    15.5944  -16.1435
            7   C1x C    15.8909  -17.2746
            8   O2x O    16.7220  -17.2746
            9   C1z C    17.7496  -14.9022
            10  C1x C    16.3151  -14.8987
            11  C1x C    18.4634  -16.1504
            12  O7a O    17.7358  -17.3849
            13  O7a O    17.4323  -17.6849
            14  C1x C    15.5944  -15.3159
            15  O7a O    14.8737  -16.5573
            16  C1y C    17.7565  -14.0711
            17  C1y C    18.4668  -15.3194
            18  C1a C    18.4634  -14.4815
            19  C7a C    18.4530  -17.7987
            20  C7a C    17.0220  -18.4022
            21  C7a C    14.1565  -16.1401
            22  C1x C    18.4254  -13.5849
            23  O2x O    17.0806  -13.5918
            24  C1a C    19.1841  -14.9091
            25  O7a O    19.1634  -17.3815
            26  C1a C    18.4530  -18.6263
            27  C1a C    17.4358  -19.1159
            28  O7a O    16.1944  -18.4056
            29  C1a C    13.4427  -16.5470
            30  O7a O    14.1599  -15.3125
            31  C1y C    18.1599  -12.7953
            32  C1y C    17.3254  -12.8022
            33  C2x C    18.4116  -11.9987
            34  O2x O    17.0634  -12.0125
            35  C2x C    17.7358  -11.5174
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    9  16 1
            16    9  17 1
            17    9  18 1 #Down
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1
            23   17  24 1 #Down
            24   19  25 2
            25   19  26 1
            26   20  27 1
            27   20  28 2
            28   21  29 1
            29   21  30 2
            30   22  31 1
            31   23  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 2
            35    7   8 1
            36   10  14 1
            37   11  17 1
            38   31  32 1
            39   34  35 1


entry: C09071
name: --- - Cascarillin
formula: C22H32O7
kcf:
ATOM        29
            1   C1y C    -0.5724   -0.3207
            2   C1z C     0.1483    0.0897
            3   C1z C    -0.5759   -1.1483
            4   C1x C    -1.2897    0.0931
            5   C1y C     0.8621   -0.3241
            6   C1b C    -0.0724    0.8966
            7   C4a C     0.7310    0.6862
            8   C1x C     0.1379   -1.5690
            9   C1z C    -1.2897   -1.5655
            10  C1a C    -0.5862   -1.9724
            11  C1x C    -2.0103   -0.3207
            12  C1y C     0.8586   -1.1552
            13  C1a C     1.5828    0.0828
            14  C1c C     0.3345    1.6138
            15  O4a O     1.5621    0.6862
            16  C1y C    -2.0103   -1.1483
            17  C1a C    -0.8828   -2.2759
            18  O1a O    -1.8793   -2.1483
            19  O7a O     1.5759   -1.5724
            20  C8y C    -0.0759    2.3310
            21  O1a O     1.1655    1.6138
            22  O1a O    -2.7276   -1.5655
            23  C7a C     2.2897   -1.1552
            24  C8x C    -0.9034    2.2862
            25  C8x C     0.1345    3.1310
            26  C1a C     3.0035   -1.5690
            27  O7a O     2.2862   -0.3276
            28  C8x C    -1.2034    3.0586
            29  O2x O    -0.5621    3.5828
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16    9  17 1 #Down
            17    9  18 1 #Up
            18   12  19 1 #Down
            19   14  20 1
            20   14  21 1 #Down
            21   16  22 1 #Down
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   23  26 1
            26   23  27 2
            27   24  28 2
            28   25  29 1
            29    8  12 1
            30   11  16 1
            31   28  29 1


entry: C09072
name: --- - 2,7,11-Cembratrien-4,6-diol
formula: C20H34O2
kcf:
ATOM        22
            1   C1y C     1.6448   -0.2862
            2   C2x C     1.4655    0.7483
            3   C1x C     1.4379   -1.0724
            4   C1c C     2.3448   -0.6966
            5   C2x C     0.6621    0.7483
            6   C1x C     0.6586   -0.8690
            7   C1a C     3.0414   -0.2862
            8   C1a C     2.3483   -1.5035
            9   C1z C    -0.0379    1.1552
            10  C2y C    -0.0379   -1.2759
            11  C1x C    -0.7414    0.7483
            12  C1a C     0.3586    1.8552
            13  O1a O    -0.2552    1.9379
            14  C2x C    -0.7379   -0.8655
            15  C1a C    -0.0379   -2.0828
            16  C1y C    -1.4414    1.1552
            17  C1x C    -1.6448   -1.1276
            18  C2x C    -2.1448    0.7517
            19  O1a O    -1.4448    1.9621
            20  C1x C    -2.3448   -0.7241
            21  C2y C    -1.9379   -0.0276
            22  C1a C    -1.1586   -0.2379
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11    9  12 1 #Up
            12    9  13 1 #Down
            13   10  14 2
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   18  21 2
            21   21  22 1
            22   20  21 1


entry: C09073
name: --- - Chasmanthin
formula: C20H22O7
kcf:
ATOM        27
            1   C1z C     9.6643   -9.2977
            2   C1y C     9.6678   -8.4901
            3   C1z C     8.9671   -9.7046
            4   C1x C    10.3609   -9.7081
            5   C1a C     9.6991   -9.9837
            6   C1y C     8.9671   -8.0859
            7   C1z C    10.3678   -8.0893
            8   C1y C     8.2698   -9.2977
            9   C7x C     8.6393  -10.4018
            10  O1a O     9.2387  -10.4852
            11  C1x C    11.0651   -9.3046
            12  C1y C     8.2698   -8.4901
            13  O7x O     8.6693   -8.8242
            14  C1y C    11.0651   -8.5004
            15  C1x C    10.3747   -7.2852
            16  C1a C    10.3609   -8.8935
            17  O2x O     7.5656   -8.9004
            18  O7x O     8.0268  -10.7693
            19  C7x C    11.7624   -8.1031
            20  C1y C    11.0789   -6.8852
            21  O7x O    11.7693   -7.2956
            22  O7x O    12.4630   -8.5108
            23  C8y C    11.0871   -6.0560
            24  C8x C    11.7614   -5.5695
            25  O2x O    11.5142   -4.7782
            26  C8x C    10.6851   -4.7701
            27  C8x C    10.4224   -5.5563
BOND        32
            1     2   6 1
            2     2   7 1
            3     3   8 1
            4     3   9 1 #Up
            5     3  10 1 #Down
            6     4  11 1
            7     6  12 1
            8     6  13 1 #Up
            9     7  14 1
            10    7  15 1
            11    7  16 1 #Up
            12    8  17 1
            13    9  18 2
            14   14  19 1
            15   15  20 1
            16   19  21 1
            17   19  22 2
            18    8  12 1
            19    9  13 1
            20   11  14 1
            21   12  17 1
            22   20  21 1
            23   20  23 1 #Down
            24    1   2 1
            25    1   3 1
            26    1   4 1
            27    1   5 1 #Down
            28   23  24 2
            29   24  25 1
            30   25  26 1
            31   26  27 2
            32   27  23 1


entry: C09074
name: --- - Clerodendrin A
formula: C31H42O12
kcf:
ATOM        43
            1   C1z C    17.4519  -15.7247
            2   C1z C    16.7347  -16.1385
            3   C1y C    17.4554  -14.8971
            4   C1y C    18.1692  -16.1419
            5   C1b C    17.4450  -16.5523
            6   C1y C    16.0175  -15.7247
            7   C1x C    16.3175  -16.8557
            8   O2x O    17.1519  -16.8557
            9   C1z C    18.1761  -14.4833
            10  C1x C    16.7382  -14.4798
            11  C2x C    18.8899  -15.7316
            12  O7a O    18.1588  -16.9695
            13  O7a O    17.8554  -17.2626
            14  C1y C    16.0175  -14.8971
            15  O7a O    15.3037  -16.1385
            16  C1y C    18.1795  -13.6557
            17  C2y C    18.8933  -14.9040
            18  C1a C    18.8899  -14.0626
            19  C7a C    18.8692  -17.3833
            20  C7a C    17.4485  -17.9730
            21  O1a O    15.3037  -14.4798
            22  C7a C    14.5864  -15.7212
            23  C1x C    18.8416  -13.1592
            24  O2x O    17.4968  -13.1833
            25  C1a C    19.6140  -14.4902
            26  C1a C    18.8692  -18.2074
            27  O7a O    19.5830  -16.9695
            28  O7a O    16.6244  -17.9764
            29  C1a C    17.8623  -18.6867
            30  C1d C    13.8692  -16.1316
            31  O7a O    14.5899  -14.8936
            32  C1y C    18.5692  -12.3764
            33  C1y C    17.7416  -12.3867
            34  O7a O    13.1519  -15.7178
            35  C1b C    13.6519  -16.9316
            36  C1a C    14.2761  -16.8488
            37  C2x C    18.8140  -11.5833
            38  O2x O    17.4692  -11.6040
            39  C7a C    12.4347  -16.1247
            40  C1a C    14.0588  -17.6488
            41  C2x C    18.1347  -11.1140
            42  C1a C    11.7175  -15.7143
            43  O7a O    12.4347  -16.9557
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    9  16 1
            16    9  17 1
            17    9  18 1 #Down
            18   12  19 1
            19   13  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   16  24 1
            24   17  25 1
            25   19  26 1
            26   19  27 2
            27   20  28 2
            28   20  29 1
            29   22  30 1
            30   22  31 2
            31   23  32 1
            32   24  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   30  36 1 #Down
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   37  41 2
            41   39  42 1
            42   39  43 2
            43    7   8 1
            44   10  14 1
            45   11  17 2
            46   32  33 1
            47   38  41 1


entry: C09075
name: --- - Clerodin - 3-Deoxycaryoptinol
formula: C24H34O7
kcf:
ATOM        31
            1   C1z C     4.4357  -10.2939
            2   C1z C     3.7184  -10.7042
            3   C1y C     4.4391   -9.4628
            4   C1y C     5.1529  -10.7076
            5   C1b C     4.4288  -11.1180
            6   C1x C     3.3046  -11.4214
            7   O2x O     4.1357  -11.4214
            8   C1x C     3.0081  -10.2939
            9   C1z C     5.1598   -9.0490
            10  C1x C     3.7219   -9.0456
            11  C1x C     5.8736  -10.2973
            12  O7a O     5.1495  -11.5387
            13  O7a O     4.8426  -11.8283
            14  C1x C     3.0081   -9.4628
            15  C1y C     5.1633   -8.2214
            16  C1y C     5.8770   -9.4697
            17  C1a C     5.8736   -8.6318
            18  C7a C     5.8598  -11.9456
            19  C7a C     4.4322  -12.5421
            20  C1x C     5.8184   -7.7145
            21  O2x O     4.4770   -7.7594
            22  C1a C     6.5977   -9.0559
            23  C1a C     5.8598  -12.7697
            24  O7a O     6.5702  -11.5318
            25  O7a O     3.6081  -12.5421
            26  C1a C     4.8460  -13.2525
            27  C1y C     5.5357   -6.9283
            28  C1y C     4.7081   -6.9594
            29  C2x C     5.7633   -6.1318
            30  O2x O     4.4184   -6.1835
            31  C2x C     5.0701   -5.6671
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1 #Down
            22   18  23 1
            23   18  24 2
            24   19  25 2
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31    6   7 1
            32   10  14 1
            33   11  16 1
            34   27  28 1
            35   30  31 1


entry: C09076
name: --- - Coleonol - Colforsin
formula: C22H34O7
kcf:
ATOM        29
            1   C1x C    20.4690  -14.6096
            2   C1x C    20.4690  -16.1314
            3   C1z C    21.6117  -16.7894
            4   C1y C    21.6117  -13.9514
            5   C1z C    22.7475  -14.6096
            6   C1y C    22.7418  -16.1314
            7   C1y C    23.8788  -16.7941
            8   C1y C    25.0213  -16.1412
            9   C1z C    23.8900  -13.9561
            10  C1z C    25.0213  -14.6218
            11  O2x O    26.1636  -13.9748
            12  C1z C    26.1745  -11.9397
            13  C1x C    25.0430  -11.2740
            14  C5x C    23.9013  -11.9211
            15  C2b C    27.3089  -11.2811
            16  C2a C    28.4456  -11.9327
            17  O1a O    23.8731  -18.1103
            18  O7a O    26.1598  -16.8015
            19  C1a C    25.0091  -13.2999
            20  C1a C    22.7356  -13.2934
            21  O1a O    21.5990  -12.6352
            22  O1a O    23.8762  -15.2673
            23  O5x O    22.7561  -11.2612
            24  C1a C    21.6162  -18.4531
            25  C1a C    20.4623  -17.4409
            26  C7a C    27.3010  -16.1460
            27  O7a O    27.3039  -14.8298
            28  C1a C    28.4159  -16.7725
            29  C1a C    26.1745  -10.3397
BOND        31
            1     7   8 1
            2     7  17 1 #Up
            3     8  10 1
            4     8  18 1 #Up
            5     9   5 1
            6    10  19 1 #Up
            7     3   6 1
            8     5  20 1 #Up
            9     5   4 1
            10    4  21 1 #Down
            11    4   1 1
            12    9  22 1 #Down
            13   14  23 2
            14    1   2 1
            15    3  24 1
            16    9  10 1
            17    3  25 1
            18   10  11 1
            19   11  12 1
            20   12  13 1
            21   13  14 1
            22   14   9 1
            23   18  26 1
            24   26  28 1
            25    2   3 1
            26   26  27 2
            27   12  15 1
            28    5   6 1
            29   15  16 2
            30    6   7 1
            31   12  29 1 #Up


