# compounds

entry: C09458
name: --- - Gyrocarpine
formula: C37H40N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C8y C    -0.0862    2.1586
            2   C8y C     0.5966    1.7655
            3   C1y C    -0.7724    1.7655
            4   C8y C    -0.0828    2.9379
            5   O2x O    -0.1931   -0.1276
            6   C8y C     1.2724    2.1586
            7   C1x C    -0.7759    0.9897
            8   N1y N    -1.4345    2.1655
            9   C8x C     0.5966    3.3310
            10  C1x C    -0.7517    3.3345
            11  C8y C     0.5034   -0.4828
            12  C8y C     1.2724    2.9379
            13  O2a O     1.9483    1.7655
            14  C8y C    -2.1103    0.9966
            15  C1x C    -1.4172    2.9379
            16  C1a C    -2.1103    1.7862
            17  C8x C     0.5414   -1.2690
            18  C8y C     1.1586   -0.0586
            19  O1a O     1.9483    3.3310
            20  C1a C     2.6172    2.1586
            21  C8x C    -1.4379    0.6000
            22  C8x C    -2.7897    0.6069
            23  C8y C     1.2379   -1.6207
            24  C8x C     1.8586   -0.4172
            25  O2a O     1.1207    0.7241
            26  C8x C    -1.4379   -0.1793
            27  C8x C    -2.7931   -0.1759
            28  C1y C     1.2793   -2.3966
            29  C8y C     1.8966   -1.1931
            30  C1a C     1.7759    1.1448
            31  C8y C    -2.1172   -0.5690
            32  C1x C     0.6207   -2.8276
            33  N1y N     1.9759   -2.7483
            34  C1x C     2.5931   -1.5414
            35  O2x O    -2.1172   -1.3345
            36  C8y C    -0.0724   -2.4724
            37  C1x C     2.6207   -2.3172
            38  C1a C     1.9724   -3.5241
            39  C8y C    -0.7724   -1.3172
            40  C8x C    -0.0862   -1.6931
            41  C8x C    -0.7345   -2.8793
            42  C8y C    -1.4379   -1.7241
            43  C8x C    -1.4207   -2.5069
            44  O2a O    -2.2207   -1.7172
            45  C1a C    -2.2241   -2.4966
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 2
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   14  22 1
            22   17  23 1
            23   18  24 2
            24   18  25 1
            25   21  26 1
            26   22  27 2
            27   23  28 1
            28   23  29 2
            29   25  30 1
            30   26  31 2
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1
            38   35  39 1
            39   36  40 2
            40   36  41 1
            41   39  42 2
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45    9  12 2
            46   10  15 1
            47   24  29 1
            48   27  31 1
            49   34  37 1
            50   39  40 1
            51   42  43 1


entry: C09459
name: --- - Hasubanonine
formula: C21H27NO5
comment: Isoquinoline Alkaloids: Hasubanan
kcf:
ATOM        27
            1   C1z C     7.1016  -12.8799
            2   C1z C     7.7746  -13.2742
            3   C8y C     7.0982  -12.0931
            4   C1x C     6.4148  -13.2639
            5   C1x C     7.7746  -12.4779
            6   C1x C     8.4579  -12.8867
            7   C2y C     7.7711  -14.0611
            8   C8y C     7.7780  -11.7056
            9   C8y C     6.4148  -11.7056
            10  C5x C     6.4113  -14.0508
            11  C1x C     9.1344  -12.4917
            12  C1x C     8.4613  -12.0966
            13  N1y N     9.1413  -13.2811
            14  C2y C     7.0878  -14.4452
            15  O2a O     8.4613  -14.4520
            16  C8x C     7.7780  -10.9161
            17  C8y C     6.4148  -10.9161
            18  O2a O     5.7177  -12.1034
            19  O5x O     5.7246  -14.4417
            20  O2a O     7.0844  -15.2380
            21  C8x C     7.1016  -10.5210
            22  O2a O     5.7315  -10.5210
            23  C1a C     5.0247  -11.7022
            24  C1a C     7.7780  -15.6435
            25  C1a C     5.0482  -10.9161
            26  C1a C     9.8292  -12.8750
            27  C1a C     8.4655  -15.2561
BOND        30
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Down
            4     2   6 1
            5     2   7 1
            6     3   8 2
            7     3   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    7  14 2
            12    7  15 1
            13    8  16 1
            14    9  17 2
            15    9  18 1
            16   10  19 2
            17   14  20 1
            18   16  21 2
            19   17  22 1
            20   18  23 1
            21   20  24 1
            22   22  25 1
            23    8  12 1
            24   10  14 1
            25   11  13 1
            26   17  21 1
            27    2  13 1 #Down
            28   13  26 1
            29    1   2 1
            30   15  27 1


entry: C09460
name: --- - Heliamine
formula: C11H15NO2
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        14
            1   C8y C     0.7172    0.4172
            2   C8y C     0.7138   -0.4138
            3   C8x C     0.0000    0.8276
            4   C1x C     1.4379    0.8276
            5   C8x C     0.0000   -0.8276
            6   C1x C     1.4310   -0.8310
            7   C8y C    -0.7172    0.4172
            8   C1x C     2.1552    0.4103
            9   C8y C    -0.7172   -0.4138
            10  N1x N     2.1517   -0.4172
            11  O2a O    -1.4345    0.8276
            12  O2a O    -1.4345   -0.8276
            13  C1a C    -2.1517    0.4172
            14  C1a C    -2.1517   -0.4138
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 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    7   9 1
            15    8  10 1


entry: C09461
name: --- - Hernandezine
formula: C39H44N2O7
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        48
            1   C8y C    17.7106  -13.2781
            2   C8y C    18.4065  -13.6830
            3   C8y C    17.7140  -12.4711
            4   C1y C    17.0042  -13.6830
            5   C8y C    19.1101  -13.2781
            6   O2x O    17.5926  -15.6364
            7   C8y C    18.4065  -12.0690
            8   C1x C    17.0214  -12.0655
            9   C1x C    16.9973  -14.4832
            10  N1y N    16.3185  -13.2670
            11  C8y C    19.1101  -12.4711
            12  O2a O    19.8060  -13.6830
            13  C8y C    18.3134  -16.0034
            14  O2a O    18.4030  -11.2653
            15  C1x C    16.3358  -12.4711
            16  C8x C    15.6150  -14.4728
            17  C1a C    15.6150  -13.6623
            18  O2a O    19.8060  -12.0690
            19  C1a C    20.4951  -13.2781
            20  C8x C    18.3547  -16.8105
            21  C8y C    18.9887  -15.5599
            22  C1a C    19.0998  -10.8742
            23  C8x C    14.9155  -14.8742
            24  C1a C    20.4986  -12.4711
            25  C8y C    19.0714  -17.1705
            26  C8x C    19.7088  -15.9345
            27  O2a O    18.9542  -14.7528
            28  C8y C    14.9121  -15.6847
            29  C8x C    16.3151  -15.6882
            30  C8y C    19.7468  -16.7304
            31  C1y C    19.1170  -17.9776
            32  C1a C    19.6295  -14.3204
            33  C8y C    15.6081  -16.0903
            34  O2a O    14.2196  -16.0834
            35  C1x C    20.4641  -17.0912
            36  C1x C    18.4417  -18.4177
            37  N1y N    19.8336  -18.3376
            38  C1x C    20.4986  -17.8906
            39  C8y C    17.7243  -18.0500
            40  C1a C    19.8267  -19.1377
            41  C8x C    17.0042  -16.8587
            42  C8x C    17.7106  -17.2436
            43  C8x C    17.0387  -18.4728
            44  C8y C    16.3151  -17.2781
            45  C8x C    16.3323  -18.0886
            46  C8y C    16.3022  -14.8752
            47  O2x O    15.5712  -16.8684
            48  C1a C    14.2161  -16.8785
BOND        54
            1     1   3 2
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1 #Down
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   10  17 1
            15   11  18 1
            16   12  19 1
            17   13  20 2
            18   13  21 1
            19   14  22 1
            20   16  23 1
            21   16  46 2
            22   18  24 1
            23   20  25 1
            24   21  26 2
            25   21  27 1
            26   23  28 2
            27   46  29 1
            28   25  30 2
            29   25  31 1
            30   27  32 1
            31   28  33 1
            32   28  34 1
            33   30  35 1
            34   31  36 1 #Up
            35   31  37 1
            36   33  47 1
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   39  42 2
            41   39  43 1
            42   41  44 2
            43   43  45 2
            44    7  11 2
            45   10  15 1
            46   26  30 1
            47   29  33 2
            48   37  38 1
            49   41  42 1
            50   44  45 1
            51    9  46 1
            52    1   2 1
            53   44  47 1
            54   34  48 1


entry: C09462
name: --- - (-)-alpha-Hydrastine
formula: C21H21NO6
comment: Isoquinoline Alkaloids: Phthalideisoquinoline
kcf:
ATOM        28
            1   C1y C    10.4897  -11.7504
            2   C8y C     9.7042  -12.0056
            3   C1y C    10.5000  -10.9305
            4   O7x O    10.9751  -12.4186
            5   C8y C     9.7008  -12.8324
            6   C8x C     8.9904  -11.5884
            7   C8y C     9.7828  -10.5139
            8   N1y N    11.2165  -10.5208
            9   C7x C    10.4862  -13.0870
            10  C8y C     8.9904  -13.2387
            11  C8x C     8.2738  -12.0056
            12  C8y C     9.7862   -9.6905
            13  C8x C     9.0766  -10.9270
            14  C1x C    11.2199   -9.6940
            15  C1a C    11.9262  -10.9305
            16  C8y C     8.2738  -12.8290
            17  O2a O     8.9904  -14.0552
            18  C8x C     9.0766   -9.2767
            19  C1x C    10.5069   -9.2802
            20  C8y C     8.3635  -10.5139
            21  O2a O     7.5608  -13.2352
            22  C1a C     8.2738  -14.4690
            23  C8y C     8.3635   -9.6871
            24  O2x O     7.5746  -10.7650
            25  O2x O     7.5780   -9.4284
            26  C1x C     7.0926  -10.0967
            27  C1a C     7.5575  -14.0560
            28  O7x O    10.7343  -13.8725
BOND        32
            1     1   3 1
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 2
            10    7  12 2
            11    7  13 1
            12    8  14 1
            13    8  15 1
            14   10  16 2
            15   10  17 1
            16   12  18 1
            17   12  19 1
            18   13  20 2
            19   16  21 1
            20   17  22 1
            21   18  23 2
            22   20  24 1
            23   23  25 1
            24   24  26 1
            25    5   9 1
            26   11  16 1
            27   14  19 1
            28   20  23 1
            29   25  26 1
            30   21  27 1
            31    1   2 1
            32    9  28 2


entry: C09463
name: --- - Glaucolide A
formula: C23H28O10
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        33
            1   O7a O    17.2452  -11.2911
            2   C7a C    18.0702  -11.2911
            3   O7a O    18.4827  -12.0056
            4   C1a C    18.4827  -10.5766
            5   C1y C    14.8337  -13.9435
            6   C2y C    15.6660  -13.9385
            7   C1y C    14.3117  -13.2953
            8   O7x O    14.5774  -14.7365
            9   C1y C    16.1821  -13.2928
            10  C2y C    15.9243  -14.7303
            11  C1z C    14.4963  -12.4827
            12  O2x O    13.7027  -12.7368
            13  C7x C    15.2546  -15.2247
            14  C1x C    15.9925  -12.4850
            15  O7a O    16.9588  -13.8124
            16  C1b C    16.6364  -15.1349
            17  C1x C    15.2464  -12.1226
            18  C1a C    14.0108  -11.8200
            19  O7x O    15.2585  -16.0468
            20  C1z C    16.5658  -11.8848
            21  C7a C    17.6567  -13.3903
            22  O7a O    16.6382  -15.9506
            23  C1x C    15.3605  -11.3009
            24  C5x C    16.1769  -11.1554
            25  C1a C    17.2638  -11.8592
            26  C2c C    18.3757  -13.7818
            27  O7a O    17.6390  -12.5698
            28  C7a C    17.3503  -16.3553
            29  O5x O    16.5331  -10.4170
            30  C1a C    19.0736  -13.3598
            31  C2a C    18.3934  -14.6023
            32  C1a C    17.3526  -17.1786
            33  O7a O    18.0607  -15.9443
BOND        35
            1     2   4 1
            2     2   3 2
            3     5   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     6  10 2
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    9  14 1
            12    9  15 1 #Down
            13   10  16 1
            14   11  17 1
            15   11  18 1 #Up
            16   13  19 2
            17   14  20 1
            18   15  21 1
            19   16  22 1
            20   17  23 1
            21   20  24 1
            22   20   1 1 #Down
            23   20  25 1 #Up
            24   21  26 1
            25   21  27 2
            26   22  28 1
            27   24  29 2
            28   26  30 1
            29   26  31 2
            30   28  32 1
            31   28  33 2
            32   10  13 1
            33   11  12 1
            34   23  24 1
            35    1   2 1


entry: C09464
name: --- - Ipecoside
formula: C27H35NO12
comment: Isoquinoline Alkaloids: Terpenoisoquinoline
kcf:
ATOM        40
            1   C1y C    11.1000   -4.6125
            2   C8y C    10.3904   -4.1960
            3   N1y N    11.8124   -4.2029
            4   C8y C    10.3939   -3.3767
            5   C8x C     9.6884   -4.6090
            6   C1x C    11.8159   -3.3836
            7   C1x C    11.1069   -2.9705
            8   C8x C     9.6884   -2.9671
            9   C8y C     8.9760   -4.1960
            10  C8y C     8.9760   -3.3767
            11  O1a O     8.2595   -4.6056
            12  O1a O     8.2595   -2.9671
            13  C1y C    11.8078   -7.2286
            14  C1y C    11.8078   -6.4224
            15  C1y C    12.4960   -7.6348
            16  C2b C    11.1195   -7.6245
            17  C2y C    12.4960   -6.0232
            18  C1b C    11.1029   -6.0148
            19  O2a O    13.0711   -8.5533
            20  O2x O    13.1953   -7.2286
            21  C2a C    10.4306   -7.2217
            22  C2x C    13.1953   -6.4224
            23  C7a C    12.4926   -5.2315
            24  C1y C    12.0518   -9.0457
            25  O7a O    13.1849   -4.8322
            26  O7a O    11.8009   -4.8357
            27  O2x O    11.3637   -8.6464
            28  C1y C    12.0518   -9.8374
            29  C1a C    13.8697   -5.2315
            30  C1y C    10.6754   -9.0457
            31  C1y C    11.3637  -10.2401
            32  O1a O    12.7477  -10.2401
            33  C1y C    10.6754   -9.8374
            34  C1b C     9.9900   -8.6464
            35  O1a O    11.3637  -11.0318
            36  O1a O     9.9900  -10.2401
            37  O1a O     9.3810   -9.1595
            38  C5a C    12.5125   -3.7875
            39  C1a C    13.2231   -4.1879
            40  O5a O    12.5034   -2.9709
BOND        43
            1     1   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 1
            7     5   9 2
            8     8  10 2
            9     9  11 1
            10   10  12 1
            11    6   7 1
            12    9  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 2
            21   17  22 2
            22   17  23 1
            23   24  19 1 #Up
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   30  34 1 #Up
            34   31  35 1 #Up
            35   33  36 1 #Down
            36   34  37 1
            37   20  22 1
            38   31  33 1
            39   18   1 1
            40    3  38 1
            41    1   2 1
            42   38  39 1
            43   38  40 2


entry: C09465
name: --- - Glaucolide B
formula: C21H26O10
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        31
            1   O7a O    17.5410  -11.7077
            2   C7a C    18.3660  -11.7077
            3   O7a O    18.7785  -12.4222
            4   C1a C    18.7785  -10.9932
            5   C1y C    15.1295  -14.3601
            6   C2y C    15.9618  -14.3551
            7   C1y C    14.6075  -13.7119
            8   O7x O    14.8732  -15.1531
            9   C1y C    16.4779  -13.7094
            10  C2y C    16.2201  -15.1469
            11  C1z C    14.7921  -12.8993
            12  O2x O    13.9985  -13.1534
            13  C7x C    15.5504  -15.6413
            14  C1x C    16.2883  -12.9016
            15  O7a O    17.2546  -14.2290
            16  C1b C    16.9322  -15.5515
            17  C1x C    15.5422  -12.5392
            18  C1a C    14.3066  -12.2366
            19  O7x O    15.5543  -16.4634
            20  C1z C    16.8616  -12.3014
            21  C7a C    17.9525  -13.8069
            22  O7a O    16.9340  -16.3672
            23  C1x C    15.6563  -11.7175
            24  C5x C    16.4727  -11.5720
            25  C1a C    17.5596  -12.2758
            26  C1a C    18.6715  -14.1984
            27  O7a O    17.9348  -12.9864
            28  C7a C    17.6461  -16.7719
            29  O5x O    16.8289  -10.8336
            30  C1a C    17.6484  -17.5952
            31  O7a O    18.3565  -16.3609
BOND        33
            1     2   4 1
            2     2   3 2
            3     5   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     6  10 2
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    9  14 1
            12    9  15 1 #Down
            13   10  16 1
            14   11  17 1
            15   11  18 1 #Up
            16   13  19 2
            17   14  20 1
            18   15  21 1
            19   16  22 1
            20   17  23 1
            21   20  24 1
            22   20   1 1 #Down
            23   20  25 1 #Up
            24   21  26 1
            25   21  27 2
            26   22  28 1
            27   24  29 2
            28   28  30 1
            29   28  31 2
            30   10  13 1
            31   11  12 1
            32   23  24 1
            33    1   2 1


entry: C09466
name: --- - Glechomanolide
formula: C15H20O2
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        17
            1   C1y C     5.6980  -11.9429
            2   C2y C     5.1916  -12.6028
            3   O7x O     6.4866  -12.2201
            4   C1x C     5.5074  -11.1352
            5   C2y C     5.6627  -13.2908
            6   C1x C     4.3567  -12.6064
            7   C7x C     6.4615  -13.0551
            8   C2y C     4.7572  -10.7846
            9   C1a C     5.3913  -14.0708
            10  C2x C     3.8298  -11.9667
            11  O7x O     7.1158  -13.5574
            12  C2x C     4.0073  -11.1562
            13  C1a C     4.7470   -9.9610
            14  C2y C     3.0160  -12.0494
            15  C1x C     3.2918  -10.7459
            16  C1x C     2.6766  -11.2991
            17  C1a C     2.6057  -12.7650
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17    5   7 1
            18   15  16 1


entry: C09467
name: --- - Goyazensolide
formula: C19H20O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   O2x O     2.2829  -12.9281
            2   C2y C     2.2635  -12.2239
            3   C2x C     1.5976  -11.8469
            4   C5x C     1.0055  -12.5367
            5   O7a O     4.5333  -13.8750
            6   C7a C     5.3561  -13.4333
            7   C2c C     6.0706  -13.8458
            8   O7a O     5.3561  -12.6083
            9   C1y C     2.3792  -14.3555
            10  C1y C     3.1792  -14.1383
            11  O7x O     2.3378  -15.1865
            12  C1y C     3.7758  -13.5555
            13  C2y C     3.6378  -14.8314
            14  C7x C     3.1137  -15.4796
            15  C2x C     3.7792  -12.7279
            16  C2a C     4.3945  -14.9762
            17  O7x O     3.3309  -16.2796
            18  C2a C     6.0706  -14.6708
            19  C1a C     6.7851  -13.4333
            20  C2y C     3.2245  -12.2225
            21  C1b C     3.5230  -11.4534
            22  O1a O     4.3383  -11.3274
            23  C1z C     1.5040  -13.1943
            24  C1x C     1.5161  -13.8044
            25  O5x O     0.1809  -12.5117
            26  C1a C     0.8038  -13.4726
BOND        28
            1     9  11 1
            2    10  12 1
            3    10  13 1
            4    11  14 1
            5    12  15 1
            6    13  16 2
            7    14  17 2
            8    13  14 1
            9    12   5 1 #Up
            10    4  23 1
            11    7  18 2
            12   23   1 1
            13    7  19 1
            14    1   2 1
            15    5   6 1
            16   15  20 2
            17   20   2 1
            18    2   3 2
            19   20  21 1
            20    6   7 1
            21   21  22 1
            22    3   4 1
            23    6   8 2
            24   23  24 1 #Down
            25    9  24 1
            26    4  25 2
            27    9  10 1
            28   23  26 1 #Up


entry: C09468
name: --- - Gradolide
formula: C25H34O7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        32
            1   C7a C    16.3103  -16.3542
            2   C2c C    17.0206  -16.7667
            3   O7a O    15.5958  -16.7667
            4   O7a O    16.3228  -15.3875
            5   C2b C    17.7309  -16.3542
            6   C1a C    17.7309  -15.5333
            7   C1a C    17.0206  -17.5875
            8   C1y C    14.3889  -14.1155
            9   C1y C    15.2087  -14.1113
            10  C1y C    13.8816  -13.4826
            11  O7x O    14.1451  -14.8950
            12  C1z C    15.4635  -14.8903
            13  C1y C    15.7121  -13.4753
            14  C1y C    14.0645  -12.6932
            15  C2y C    13.0812  -13.5558
            16  C7x C    14.8024  -15.3772
            17  C1a C    15.4785  -15.6720
            18  C1x C    15.5280  -12.6841
            19  O7a O    16.6186  -13.6406
            20  C1z C    14.7906  -12.3397
            21  C1x C    13.3702  -12.2837
            22  C2x C    12.7605  -12.8158
            23  C1a C    12.6670  -14.2558
            24  O7x O    14.8127  -16.1860
            25  C1a C    15.3481  -11.7403
            26  O1a O    14.5589  -11.5537
            27  C7a C    17.3103  -13.2292
            28  C2c C    18.0165  -13.6375
            29  O7a O    17.3103  -12.4209
            30  C1a C    18.7270  -13.2255
            31  C2b C    18.0160  -14.4583
            32  C1a C    17.3012  -14.8662
BOND        34
            1     2   5 2
            2     1   3 2
            3     5   6 1
            4    13  19 1 #Down
            5    14  20 1
            6    14  21 1
            7    15  22 2
            8    15  23 1
            9    16  24 2
            10   20  25 1 #Down
            11   20  26 1 #Up
            12   12  16 1
            13   18  20 1
            14   21  22 1
            15   19  27 1
            16    8   9 1
            17   27  28 1
            18    8  10 1
            19   27  29 2
            20    8  11 1
            21    9  12 1
            22    9  13 1
            23   10  14 1
            24   10  15 1
            25   11  16 1
            26   12   4 1 #Down
            27   12  17 1 #Up
            28   13  18 1
            29    1   2 1
            30   28  30 1
            31    2   7 1
            32   28  31 2
            33    1   4 1
            34   31  32 1


entry: C09469
name: --- - Graminiliatrin
formula: C22H26O9
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        31
            1   C7a C     4.7223  -11.7568
            2   O7a O     4.7140  -10.9784
            3   O7a O     3.9373  -12.2116
            4   C1y C     1.3272  -11.7728
            5   C1y C     1.4787  -10.9710
            6   C1z C     0.5152  -11.8824
            7   C1y C     1.8558  -12.4009
            8   C1z C     2.2069  -10.5877
            9   C1y C     0.7565  -10.5776
            10  C1y C     0.1586  -11.1388
            11  O2x O    -0.3040  -11.8223
            12  C1a C     0.1378  -12.6108
            13  C1y C     2.6846  -12.3731
            14  O7x O     1.6232  -13.1946
            15  C1x C     2.9629  -10.9189
            16  C1x C     2.8964  -10.1321
            17  O2x O     2.1570   -9.7728
            18  O1a O     0.6515   -9.7642
            19  C1y C     3.1671  -11.7114
            20  C2y C     2.9654  -13.1518
            21  C7x C     2.3067  -13.6572
            22  C2a C     3.7531  -13.3814
            23  O7x O     2.3345  -14.4782
            24  C2c C     5.4392  -12.1649
            25  C1a C     6.1512  -11.7480
            26  C2b C     5.4443  -12.9899
            27  C1b C     4.7324  -13.4067
            28  O7a O     4.7374  -14.2317
            29  C7a C     5.4544  -14.6398
            30  C1a C     6.1663  -14.2230
            31  O7a O     5.4594  -15.4648
BOND        35
            1     6  10 1
            2     6  11 1
            3     6  12 1 #Up
            4     7  13 1
            5     7  14 1
            6     8  15 1
            7     8  16 1 #Up
            8     8  17 1 #Down
            9     9  18 1 #Up
            10   13  19 1
            11   13  20 1
            12   14  21 1
            13   19   3 1 #Up
            14   20  22 2
            15   21  23 2
            16    9  10 1
            17   10  11 1
            18   15  19 1
            19   16  17 1
            20   20  21 1
            21    1  24 1
            22    1   3 1
            23   24  25 1
            24    1   2 2
            25   24  26 2
            26    4   5 1
            27   26  27 1
            28    4   6 1
            29   27  28 1
            30    4   7 1
            31   28  29 1
            32    5   8 1
            33   29  30 1
            34    5   9 1
            35   29  31 2


entry: C09470
name: --- - Granilin
formula: C15H20O4
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        19
            1   C1y C     4.3380  -12.5975
            2   C1z C     4.3415  -11.7725
            3   C1x C     5.0520  -13.0177
            4   C2y C     3.6310  -13.0100
            5   C1x C     5.0589  -11.3677
            6   C1y C     3.6310  -11.3600
            7   C1a C     4.3346  -10.9475
            8   C1y C     2.9095  -12.5975
            9   C2a C     3.6310  -13.8350
            10  C1x C     2.9095  -11.7725
            11  O1a O     3.6310  -10.5350
            12  O1a O     2.1956  -13.0100
            13  C1y C     5.7694  -11.7802
            14  C1y C     5.7697  -12.6124
            15  C2y C     6.5625  -12.8658
            16  C7x C     7.0492  -12.1959
            17  O7x O     6.5620  -11.5221
            18  O7x O     7.9033  -12.1956
            19  C2a C     6.8261  -13.6753
BOND        21
            1     3  14 1
            2     4   8 1
            3     4   9 2
            4     5  13 1
            5     6  10 1
            6     6  11 1 #Up
            7     8  12 1 #Up
            8     8  10 1
            9     1   2 1
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  13 1
            18    2   6 1
            19   16  18 2
            20    2   7 1 #Up
            21   15  19 2


entry: C09471
name: --- - Asebogenin - Phloretin 4'-methyl ether
formula: C16H16O5
kcf:
ATOM        21
            1   C8y C    -0.7862   -0.7724
            2   C8y C    -1.5035   -1.1828
            3   C8y C    -0.7862    0.0586
            4   C5a C    -0.0655   -1.1828
            5   C8x C    -2.2207   -0.7724
            6   O1a O    -1.5000   -2.0138
            7   C8x C    -1.5035    0.4759
            8   O1a O    -0.0655    0.4724
            9   C1b C     0.6517   -0.7690
            10  O5a O    -0.0655   -2.0138
            11  C8y C    -2.2207    0.0586
            12  C1b C     0.6517    0.0586
            13  O2a O    -2.9379    0.4759
            14  C8y C     1.3690    0.4759
            15  C1a C    -3.6552    0.0586
            16  C8x C     2.0828    0.0586
            17  C8x C     1.3655    1.3035
            18  C8x C     2.7966    0.4759
            19  C8x C     2.0828    1.7172
            20  C8y C     2.7966    1.3035
            21  O1a O     3.5138    1.7172
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     4  10 2
            10    5  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 2
            22   19  20 1


entry: C09472
name: --- - Grosshemin
formula: C15H18O4
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        19
            1   C1y C     6.1592  -13.8948
            2   C1y C     5.6374  -13.2442
            3   C1y C     6.9917  -13.8800
            4   O7x O     5.9151  -14.6912
            5   C1y C     5.8158  -12.4371
            6   C1y C     4.8267  -13.3239
            7   C1y C     7.4996  -13.2266
            8   C2y C     7.2597  -14.6694
            9   C7x C     6.5954  -15.1670
            10  C2y C     6.5623  -12.0719
            11  C1x C     5.1016  -12.0255
            12  C5x C     4.4911  -12.5747
            13  C1a C     4.4140  -14.0332
            14  C1x C     7.3130  -12.4210
            15  O1a O     8.3055  -13.4002
            16  C2a C     8.0409  -14.9124
            17  O7x O     6.6030  -15.9914
            18  C2a C     6.5482  -11.2517
            19  O5x O     3.6881  -12.4029
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 2
            17   10  18 2
            18   12  19 2
            19    8   9 1
            20   10  14 1
            21   11  12 1


entry: C09473
name: --- - Helenalin
formula: C15H18O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C    -0.8034   -0.2207
            2   C1y C    -1.0448    0.5724
            3   C1y C    -0.0310   -0.5207
            4   C5x C    -1.4724   -0.6897
            5   C1a C    -0.8138   -1.0379
            6   C1y C    -0.5793    1.2586
            7   C2x C    -1.8655    0.5793
            8   C1y C     0.6931   -0.1103
            9   O1a O    -0.0379   -1.3379
            10  C2x C    -2.1310   -0.2000
            11  O5x O    -1.4862   -1.5103
            12  C1x C     0.2483    1.3241
            13  C1a C    -0.9897    1.9690
            14  C1y C     0.8069    0.7138
            15  C2y C     1.4414   -0.4759
            16  O7x O     1.6276    0.8552
            17  C7x C     2.0207    0.1207
            18  C2a C     1.5828   -1.2862
            19  O7x O     2.8310    0.0034
BOND        21
            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    4  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 2
            19    7  10 2
            20   12  14 1
            21   16  17 1


entry: C09474
name: --- - Heliangin
formula: C20H26O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   O7a O     5.0167  -12.6875
            2   C7a C     5.7645  -12.2916
            3   C2c C     6.4748  -12.7000
            4   O7a O     5.7645  -11.4708
            5   C1y C     3.5036  -12.6961
            6   C1y C     4.2191  -12.2778
            7   C1y C     2.6822  -12.6996
            8   C2y C     3.7638  -13.4764
            9   C1x C     4.4167  -11.4769
            10  O7x O     2.4326  -13.4875
            11  C2x C     1.9613  -12.2976
            12  C7x C     3.1002  -13.9657
            13  C2a C     4.5499  -13.7230
            14  C1z C     4.1925  -10.6830
            15  C2y C     1.7384  -11.4989
            16  O7x O     3.1101  -14.7912
            17  C1y C     3.4676  -10.2832
            18  O2x O     4.1701   -9.8568
            19  C1a C     4.8968  -10.2552
            20  C1y C     1.9335  -10.7275
            21  C1a C     0.9146  -11.5118
            22  C1x C     2.6444  -10.3039
            23  O1a O     1.2737  -10.2285
            24  C1a C     7.1885  -12.2863
            25  C2b C     6.4763  -13.5250
            26  C1a C     5.7625  -13.9388
BOND        28
            1     2   4 2
            2     5   6 1
            3     5   7 1
            4     5   8 1
            5     6   9 1
            6     6   1 1 #Up
            7     7  10 1
            8     7  11 1
            9     8  12 1
            10    8  13 2
            11    9  14 1
            12   11  15 2
            13   12  16 2
            14   14  17 1
            15   14  18 1
            16   14  19 1 #Up
            17   15  20 1
            18   15  21 1
            19   17  22 1
            20   20  23 1 #Up
            21   10  12 1
            22   17  18 1
            23   20  22 1
            24    3  24 1
            25    2   3 1
            26    3  25 2
            27    1   2 1
            28   25  26 1


entry: C09475
name: --- - Hiyodorilactone A
formula: C22H28O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   C7a C     0.0875  -13.9917
            2   O7a O     0.9561  -13.4875
            3   C1a C    -0.6186  -13.5833
            4   O7a O     0.0875  -14.8083
            5   O7a O     5.2146  -15.1814
            6   C7a C     5.8916  -14.7147
            7   C2c C     6.6019  -15.1230
            8   O7a O     5.8916  -13.8980
            9   C1y C     3.0500  -15.5971
            10  C2x C     2.2617  -15.3978
            11  C1y C     3.8417  -15.3841
            12  O7x O     3.0086  -16.4198
            13  C2y C     1.6874  -14.8124
            14  C1y C     4.4341  -14.8055
            15  C2y C     4.2961  -16.0689
            16  C7x C     3.7762  -16.7087
            17  C1x C     4.4375  -13.9862
            18  C2a C     5.0195  -16.2262
            19  O7x O     3.9934  -17.5004
            20  C1x C     2.4031  -13.5870
            21  C2y C     3.7320  -13.5766
            22  C2x C     3.0672  -14.0655
            23  C1b C     7.3080  -14.7147
            24  C2b C     6.6019  -15.9397
            25  C1b C     7.3080  -16.3480
            26  O1a O     8.0142  -15.1230
            27  O1a O     8.0142  -15.9397
            28  C1a C     3.7326  -12.8278
            29  C1y C     1.6889  -13.9952
            30  C1a C     0.9281  -15.1210
BOND        31
            1     9  11 1
            2     9  12 1
            3    10  13 2
            4    11  14 1
            5    11  15 1
            6    12  16 1
            7    13  29 1
            8    14  17 1
            9    15  18 2
            10   16  19 2
            11   17  21 1
            12   20  22 1
            13   15  16 1
            14   21  22 2
            15   14   5 1 #Up
            16    5   6 1
            17    7  23 1
            18    1   2 1
            19    7  24 2
            20    6   7 1
            21   24  25 1
            22    1   4 2
            23   23  26 1
            24    6   8 2
            25   25  27 1
            26   21  28 1
            27    1   3 1
            28   20  29 1
            29    9  10 1
            30   13  30 1
            31   29   2 1 #Up


entry: C09476
name: --- - 7alpha-Hydroxydehydrocostus lactone
formula: C15H18O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C1y C     4.8704  -12.4598
            2   C1y C     4.3547  -11.8185
            3   C1z C     5.7002  -12.4618
            4   O7x O     4.6130  -13.2480
            5   C1y C     4.5374  -11.0145
            6   C2y C     3.5275  -11.8939
            7   C2y C     5.9544  -13.2497
            8   C1x C     6.2128  -11.8109
            9   O1a O     6.5629  -12.4733
            10  C7x C     5.2826  -13.7357
            11  C2y C     5.2828  -10.6555
            12  C1x C     3.8265  -10.5907
            13  C1x C     3.2051  -11.1340
            14  C2a C     3.1084  -12.6036
            15  C2a C     6.7380  -13.5083
            16  C1x C     6.0277  -11.0074
            17  O7x O     5.2794  -14.5607
            18  C2a C     5.2783   -9.8300
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 2
            15    8  16 1
            16   10  17 2
            17   11  18 2
            18    7  10 1
            19   11  16 1
            20   12  13 1


entry: C09477
name: --- - Hydroxyvernolide
formula: C19H22O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   C1z C    15.0930  -12.4481
            2   C1y C    14.4344  -11.9508
            3   O2x O    15.1915  -11.6265
            4   C1x C    15.7105  -13.2248
            5   C1y C    14.6507  -12.9136
            6   C1x C    13.6296  -12.1558
            7   C1y C    15.7218  -14.1742
            8   O2x O    15.1137  -13.4056
            9   O1a O    13.9747  -12.8810
            10  C1x C    13.2921  -12.9169
            11  C1y C    15.0485  -14.9966
            12  O7a O    16.4519  -14.5681
            13  C1x C    14.4035  -13.8623
            14  C2y C    13.6760  -13.6540
            15  C1y C    14.2251  -15.0124
            16  C2y C    15.3177  -15.7751
            17  C7a C    17.1574  -14.1312
            18  C2x C    13.6375  -14.4217
            19  O7x O    13.9854  -15.7958
            20  C7x C    14.6605  -16.2726
            21  C2a C    16.1150  -16.0192
            22  C2c C    17.8824  -14.5252
            23  O7a O    17.1311  -13.3040
            24  O7x O    14.6748  -17.1007
            25  C1b C    18.5878  -14.0882
            26  C2a C    17.9086  -15.3523
            27  O1a O    19.3162  -14.4821
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 2
            23   20  24 2
            24   22  25 1
            25   22  26 2
            26   25  27 1
            27    2   3 1
            28   13  14 1
            29   15  18 1
            30   19  20 1


entry: C09478
name: --- - Auriculoside - 7,3',5'-Trihydroxy-4'-methoxyflavan 3'-glucoside
formula: C22H26O10
kcf:
ATOM        32
            1   C1y C     5.0710  -14.3247
            2   O2x O     4.3641  -13.9074
            3   C1x C     5.0676  -15.1454
            4   C8y C     3.6469  -14.3178
            5   C1x C     4.3572  -15.5488
            6   C8y C     3.6434  -15.1385
            7   C8x C     2.9400  -13.9040
            8   C8x C     2.9400  -15.5454
            9   C8y C     2.2331  -14.3178
            10  C8x C     2.2331  -15.1385
            11  O1a O     1.5227  -13.9040
            12  C8y C     5.7883  -13.9172
            13  C8y C     6.5020  -12.6902
            14  C8x C     5.7848  -13.0936
            15  C8y C     7.2089  -13.1005
            16  O2a O     6.5055  -11.7971
            17  C8y C     7.2055  -13.9212
            18  O2a O     7.9193  -12.6971
            19  C1y C     5.6227  -11.3178
            20  C8x C     6.4952  -14.3316
            21  O1a O     7.9124  -14.3385
            22  C1a C     8.6262  -13.1074
            23  O2x O     5.6089  -10.4971
            24  C1y C     4.9158  -11.7385
            25  C1y C     4.8883  -10.0971
            26  C1y C     4.1986  -11.3419
            27  O1a O     4.9296  -12.5592
            28  C1y C     4.1848  -10.5212
            29  C1b C     4.8745   -9.2764
            30  O1a O     3.4951  -11.7626
            31  O1a O     3.4676  -10.1212
            32  O1a O     5.5814   -8.8658
BOND        35
            1     6   8 1
            2     7   9 2
            3     8  10 2
            4     9  11 1
            5     5   6 1
            6     9  10 1
            7     1  12 1 #Down
            8     1   2 1
            9     1   3 1
            10    2   4 1
            11    3   5 1
            12    4   6 2
            13    4   7 1
            14   13  14 2
            15   13  15 1
            16   13  16 1
            17   14  12 1
            18   15  17 2
            19   15  18 1
            20   19  16 1 #Up
            21   12  20 2
            22   17  21 1
            23   18  22 1
            24   19  23 1
            25   19  24 1
            26   23  25 1
            27   24  26 1
            28   24  27 1 #Down
            29   25  28 1
            30   25  29 1 #Up
            31   26  30 1 #Up
            32   28  31 1 #Down
            33   29  32 1
            34   17  20 1
            35   26  28 1


entry: C09479
name: --- - Betagarin - 5,2'-Dimethoxy-6,7-methylenedioxyflavanone
formula: C18H16O6
kcf:
ATOM        24
            1   C8y C     4.3738  -12.4206
            2   C8y C     3.6711  -12.8336
            3   C8y C     4.3773  -11.5971
            4   C5x C     5.0870  -12.8371
            5   C8y C     2.9546  -12.4206
            6   O2a O     3.6711  -13.6605
            7   O2x O     5.0939  -11.1867
            8   C8x C     3.6711  -11.1833
            9   C1x C     5.8034  -12.4275
            10  O5x O     5.0835  -13.6605
            11  C8y C     2.9546  -11.5936
            12  O2x O     2.1656  -12.6750
            13  C1a C     2.9581  -14.0777
            14  C1y C     5.8069  -11.6040
            15  O2x O     2.1691  -11.3385
            16  C1x C     1.6794  -12.0033
            17  C8y C     6.5235  -11.1952
            18  C8y C     7.2331  -11.6143
            19  C8x C     6.5234  -10.3703
            20  C8x C     7.9538  -11.2005
            21  O2a O     7.2296  -12.4413
            22  C8x C     7.2400   -9.9607
            23  C8x C     7.9572  -10.3772
            24  C1a C     7.9434  -12.8509
BOND        27
            1     4   9 1
            2     4  10 2
            3     5  11 1
            4     5  12 1
            5     6  13 1
            6     7  14 1
            7    11  15 1
            8    12  16 1
            9     8  11 2
            10    9  14 1
            11   15  16 1
            12   14  17 1 #Down
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16    2   5 2
            17    2   6 1
            18    3   7 1
            19    3   8 1
            20   17  18 2
            21   17  19 1
            22   18  20 1
            23   18  21 1
            24   19  22 2
            25   20  23 2
            26   21  24 1
            27   22  23 1


entry: C09480
name: --- - Hymenoflorin
formula: C15H20O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        20
            1   C1z C    -0.9621   -0.1862
            2   C1y C    -1.2207    0.6000
            3   C1x C    -0.1828   -0.4690
            4   C5x C    -1.6276   -0.6621
            5   C1a C    -0.9724   -1.0035
            6   C1y C    -0.7690    1.3000
            7   C2x C    -2.0448    0.5966
            8   C1y C     0.5379   -0.0379
            9   C2x C    -2.2931   -0.1862
            10  O5x O    -1.6241   -1.4828
            11  C1x C     0.0586    1.3862
            12  C1a C    -1.1966    2.0035
            13  C1z C     1.2931   -0.3862
            14  C1y C     0.6310    0.7897
            15  C7x C     1.8586    0.2241
            16  C1b C     1.4483   -1.1897
            17  O1a O     2.0828   -0.5966
            18  O7x O     1.4483    0.9517
            19  O7x O     2.6724    0.1241
            20  O1a O     0.8621   -1.7724
BOND        22
            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     4  10 2
            10    6  11 1
            11    6  12 1 #Down
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Either
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20    7   9 2
            21   11  14 1
            22   15  18 1


entry: C09481
name: --- - Hymenolin
formula: C15H20O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C     4.1099  -11.8245
            2   C1y C     4.6172  -12.4781
            3   C1z C     4.3019  -11.0201
            4   C5x C     3.2873  -11.8926
            5   C1a C     3.6932  -12.5357
            6   C1y C     5.4508  -12.4879
            7   O7x O     4.3551  -13.2661
            8   C2x C     3.5947  -10.5897
            9   C1y C     5.0529  -10.6683
            10  O1a O     4.2975  -10.1903
            11  C2x C     2.9702  -11.1296
            12  O5x O     2.8556  -12.5950
            13  C1y C     5.6981  -13.2824
            14  C1x C     5.9734  -11.8417
            15  C7x C     5.0198  -13.7635
            16  C1x C     5.7996  -11.0299
            17  C1a C     5.0594   -9.8407
            18  C1a C     6.4814  -13.5458
            19  O7x O     5.0104  -14.5894
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    4  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   13  18 1 #Up
            18   15  19 2
            19    8  11 2
            20   13  15 1
            21   14  16 1


entry: C09482
name: --- - Hymenoxon
formula: C15H22O5
comment: Sesquiterpene lactones: Seco-pseudoguaianolide
kcf:
ATOM        20
            1   C1z C    -0.6241   -0.1103
            2   C1y C    -0.6207    0.7172
            3   C1x C     0.0276   -0.6310
            4   C1y C    -1.3310   -0.5207
            5   C1a C    -0.6310   -0.9310
            6   C1y C     0.0310    1.2379
            7   C1x C    -1.3310    1.1276
            8   C1y C     0.8448   -0.4448
            9   O2x O    -2.0483   -0.1103
            10  O1a O    -1.3276   -1.3483
            11  C1x C     0.8414    1.0586
            12  C1a C    -0.1552    2.0414
            13  C1y C    -2.0483    0.7172
            14  C1y C     1.2000    0.3069
            15  C2y C     1.4483   -1.0172
            16  O1a O    -2.7621    1.1276
            17  O7x O     2.0276    0.2000
            18  C7x C     2.1828   -0.6172
            19  C2a C     1.3448   -1.8379
            20  O7x O     2.9276   -0.9724
BOND        22
            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     4  10 1 #Down
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19   18  20 2
            20    9  13 1
            21   11  14 1
            22   17  18 1


entry: C09483
name: --- - Inulicin
formula: C17H24O5
comment: Sesquiterpene lactones: Seco-pseudoguaianolide
kcf:
ATOM        22
            1   C1y C     1.6207    0.3379
            2   C1y C     1.2690   -0.4172
            3   C1x C     1.2655    1.0828
            4   O7x O     2.4483    0.2345
            5   C1y C     0.4552   -0.6000
            6   C2y C     1.8759   -0.9862
            7   C2y C     0.4552    1.2621
            8   C7x C     2.6034   -0.5828
            9   C1y C    -0.1931   -0.0793
            10  O1a O     0.2690   -1.4034
            11  C2a C     1.7724   -1.8035
            12  C2y C    -0.1931    0.7448
            13  C1a C     0.2690    2.0655
            14  O7x O     3.3517   -0.9345
            15  C1a C    -0.9379   -0.4379
            16  C1b C    -0.9034    1.1552
            17  C1b C    -1.6207    0.7448
            18  C1b C    -1.6207   -0.0793
            19  O7a O    -2.3379   -0.4897
            20  C7a C    -3.0448   -0.0759
            21  C1a C    -3.7621   -0.4862
            22  O7a O    -3.0414    0.7483
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22    6   8 1
            23    9  12 1


entry: C09484
name: --- - Isoalantolactone
formula: C15H20O2
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        17
            1   C1z C    -0.7276    0.5276
            2   C1y C    -0.7310   -0.2966
            3   C1x C    -0.0138    0.9379
            4   C1x C    -1.4414    0.9414
            5   C1a C    -0.7379    1.3552
            6   C1x C    -0.0207   -0.7103
            7   C2y C    -1.4414   -0.7103
            8   C1y C     0.7000    0.5241
            9   C1x C    -2.1586    0.5276
            10  C1y C     0.6931   -0.3069
            11  C1x C    -2.1586   -0.2966
            12  C2a C    -1.4379   -1.5345
            13  O7x O     1.4897    0.7724
            14  C2y C     1.4793   -0.5690
            15  C7x C     1.9724    0.1000
            16  C2a C     1.7310   -1.3552
            17  O7x O     2.7966    0.0931
BOND        19
            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     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    8  10 1
            18    9  11 1
            19   14  15 1


entry: C09485
name: --- - Isohelenol
formula: C15H18O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        20
            1   C2y C     0.5759   -0.0207
            2   C1y C     0.6862    0.8034
            3   C1y C    -0.1379   -0.4448
            4   C2y C     1.3241   -0.3793
            5   C1x C     0.1138    1.4034
            6   O7x O     1.5035    0.9552
            7   C1z C    -0.9138   -0.1517
            8   O1a O    -0.1448   -1.2690
            9   C7x C     1.8966    0.2241
            10  C1b C     1.4759   -1.1897
            11  C1y C    -0.7103    1.3276
            12  C1y C    -1.1655    0.6345
            13  C5x C    -1.5862   -0.6345
            14  C1a C    -0.9241   -0.9759
            15  O7x O     2.7172    0.1172
            16  O1a O     2.2517   -1.4655
            17  C1a C    -1.1345    2.0345
            18  C2x C    -1.9931    0.6379
            19  C2x C    -2.2517   -0.1483
            20  O5x O    -1.5862   -1.4621
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    9  15 2
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20    6   9 1
            21   11  12 1
            22   18  19 2


entry: C09486
name: --- - Isomontanolide
formula: C22H30O7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        29
            1   C7a C    16.2551  -17.1457
            2   C1a C    16.9734  -17.5871
            3   O7a O    16.2930  -16.2704
            4   O7a O    15.5078  -17.4808
            5   O7a O    16.4292  -14.7666
            6   C7a C    17.2520  -14.3209
            7   C2c C    17.9497  -14.7291
            8   O7a O    17.2520  -13.5125
            9   C1y C    14.4053  -14.9309
            10  C1y C    15.2224  -14.9258
            11  C1y C    13.8970  -14.2881
            12  O7x O    14.1576  -15.7074
            13  C1y C    15.7264  -14.2868
            14  C1z C    15.4797  -15.7031
            15  C1y C    14.0806  -13.4974
            16  C2y C    13.0936  -14.3576
            17  C7x C    14.8192  -16.1807
            18  C1x C    15.5535  -13.4891
            19  C1a C    15.4603  -16.5807
            20  C1z C    14.8144  -13.1379
            21  C1x C    13.3839  -13.0835
            22  C2x C    12.7765  -13.6088
            23  C1a C    12.6785  -15.0454
            24  O7x O    14.8248  -16.9902
            25  C1a C    15.2236  -12.4400
            26  O1a O    14.6180  -12.3462
            27  C1a C    18.6614  -14.3190
            28  C2b C    17.9471  -15.5500
            29  C1a C    17.2355  -15.9560
BOND        31
            1     5   6 1
            2     6   8 2
            3     1   2 1
            4     6   7 1
            5     9  10 1
            6     9  11 1
            7     9  12 1
            8    10  13 1
            9    10  14 1
            10   11  15 1
            11   11  16 1
            12   12  17 1
            13   13  18 1
            14   13   5 1 #Down
            15   14   3 1 #Down
            16   14  19 1 #Up
            17   15  20 1
            18   15  21 1
            19   16  22 2
            20   16  23 1
            21   17  24 2
            22   20  25 1 #Down
            23   20  26 1 #Up
            24   14  17 1
            25   18  20 1
            26   21  22 1
            27    7  27 1
            28    1   4 2
            29    7  28 2
            30    1   3 1
            31   28  29 1


entry: C09487
name: --- - Isotenulin
formula: C17H22O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        22
            1   C1y C     0.0103   -0.2103
            2   C1z C    -0.7586    0.0966
            3   C1y C     0.7241    0.2000
            4   O7a O     0.2207   -1.0035
            5   C1y C    -0.9966    0.8862
            6   C5x C    -1.4310   -0.3793
            7   C1a C    -0.7655   -0.7276
            8   C1y C     0.8517    1.0207
            9   C1y C     1.4655   -0.1759
            10  C7a C    -0.1862   -1.7138
            11  C1y C    -0.5276    1.5690
            12  C2x C    -1.8241    0.9000
            13  C2x C    -2.0931    0.1172
            14  O5x O    -1.4414   -1.2034
            15  C1x C     0.2966    1.6276
            16  O7x O     1.6724    1.1517
            17  C7x C     2.0483    0.4138
            18  C1a C     1.5931   -0.9897
            19  C1a C     0.2276   -2.4276
            20  O7a O    -1.0103   -1.7172
            21  C1a C    -0.9379    2.2828
            22  O7x O     2.8655    0.2862
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            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    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17    9  18 1 #Down
            18   10  19 1
            19   10  20 2
            20   11  21 1 #Down
            21   17  22 2
            22   11  15 1
            23   12  13 2
            24   16  17 1


entry: C09488
name: --- - Ivalin
formula: C15H20O3
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1z C    -0.5690    0.4759
            2   C1y C    -0.5724   -0.3517
            3   C1x C     0.1448    0.8828
            4   C1x C    -1.2828    0.8862
            5   C1a C    -0.5759    1.3000
            6   C1x C     0.1379   -0.7655
            7   C2y C    -1.2828   -0.7621
            8   C1y C     0.8586    0.4690
            9   C1y C    -2.0000    0.4759
            10  C1y C     0.8586   -0.3586
            11  C1x C    -2.0000   -0.3517
            12  C2a C    -1.2793   -1.5897
            13  O7x O     1.6448    0.7207
            14  O1a O    -2.7138    0.8862
            15  C2y C     1.6448   -0.6172
            16  C7x C     2.1310    0.0517
            17  C2a C     1.8966   -1.4000
            18  O7x O     2.9552    0.0517
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 2
            18    8  10 1
            19    9  11 1
            20   15  16 1


entry: C09489
name: --- - Lactucin
formula: C15H16O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        20
            1   C1y C     5.4571  -13.1003
            2   C1y C     5.9636  -13.7607
            3   C2y C     5.6577  -12.2951
            4   C2y C     4.6383  -13.1573
            5   C1y C     6.7999  -13.7723
            6   O7x O     5.6948  -14.5509
            7   C5x C     4.9535  -11.8603
            8   C2y C     6.4147  -11.9446
            9   C2x C     4.3224  -12.3978
            10  C1b C     4.2035  -13.8615
            11  C2y C     7.0468  -14.5694
            12  C1y C     7.3276  -13.1276
            13  C7x C     6.3658  -15.0504
            14  O5x O     4.8907  -11.0378
            15  C1x C     7.1570  -12.3138
            16  C1a C     6.4236  -11.1190
            17  O1a O     3.3795  -13.8372
            18  C2a C     7.8264  -14.8356
            19  O1a O     8.1289  -13.3215
            20  O7x O     6.3521  -15.8772
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 2
            20    7   9 1
            21   11  13 1
            22   12  15 1


entry: C09490
name: --- - Lactupicrin
formula: C23H22O7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        30
            1   O7a O     6.5116  -12.5475
            2   C7a C     7.2261  -12.1350
            3   C1b C     7.9406  -12.5475
            4   C8y C     8.6550  -12.1350
            5   C8x C     9.3646  -12.5469
            6   C8x C    10.0791  -12.1344
            7   C8y C    10.0791  -11.3094
            8   C8x C     9.3646  -10.8969
            9   C8x C     8.6501  -11.3094
            10  O1a O    10.7935  -10.8969
            11  O7a O     7.2261  -11.3100
            12  C1y C     4.3889  -12.6541
            13  C1y C     3.8803  -11.9998
            14  C1y C     5.2162  -12.6754
            15  O7x O     4.1123  -13.4355
            16  C2y C     4.0832  -11.1984
            17  C2y C     3.0529  -12.0532
            18  C1y C     5.7422  -12.0356
            19  C2y C     5.4522  -13.4711
            20  C7x C     4.7702  -13.9405
            21  C2y C     4.8397  -10.8533
            22  C5x C     3.3832  -10.7564
            23  C2x C     2.7509  -11.2881
            24  C1b C     2.6128  -12.7503
            25  C1x C     5.5780  -11.2255
            26  C2a C     6.2278  -13.7439
            27  O7x O     4.7480  -14.7630
            28  C1a C     4.8514  -10.0280
            29  O5x O     3.3307   -9.9340
            30  O1a O     1.7904  -12.7157
BOND        33
            1     1   2 1
            2     2  11 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9   4 1
            10    2   3 1
            11    7  10 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   16  22 1
            22   17  23 2
            23   17  24 1
            24   18  25 1
            25   18   1 1 #Down
            26   19  26 2
            27   20  27 2
            28   21  28 1
            29   22  29 2
            30   24  30 1
            31   19  20 1
            32   21  25 1
            33   22  23 1


entry: C09491
name: --- - Laserolide
formula: C22H30O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        28
            1   C2c C    17.3917  -16.9709
            2   C7a C    16.6772  -16.5542
            3   C2b C    18.1103  -16.5542
            4   C1a C    17.3917  -17.7959
            5   O7a O    16.6647  -15.5708
            6   O7a O    15.9669  -16.9709
            7   C1a C    18.1103  -15.7292
            8   O7a O    16.8709  -14.1708
            9   C7a C    17.6228  -13.7625
            10  C1a C    18.3289  -14.1708
            11  O7a O    17.6228  -12.9458
            12  C1y C    15.5747  -14.4953
            13  C1z C    15.8538  -15.2710
            14  C1y C    14.7509  -14.5261
            15  C1y C    16.0704  -13.8308
            16  C7x C    15.2059  -15.7760
            17  C1a C    15.8466  -16.0049
            18  O7x O    14.5194  -15.3172
            19  C2x C    14.2107  -13.8825
            20  C1x C    15.8640  -13.0310
            21  O7x O    15.2341  -16.5903
            22  C2y C    13.4024  -13.9774
            23  C2y C    15.1119  -12.6989
            24  C1x C    13.0640  -13.2330
            25  C1a C    13.0070  -14.6875
            26  C2x C    14.3776  -13.0804
            27  C1a C    15.0854  -11.8815
            28  C1x C    13.6602  -12.6792
BOND        29
            1     2   5 1
            2     1   3 2
            3     2   6 2
            4     1   2 1
            5     3   7 1
            6     1   4 1
            7    12  15 1
            8    13  16 1
            9    13   5 1 #Down
            10   13  17 1 #Up
            11   14  18 1
            12   14  19 1
            13   15  20 1
            14   15   8 1 #Down
            15   16  21 2
            16   19  22 2
            17   20  23 1
            18   22  24 1
            19   22  25 1
            20   23  26 2
            21   23  27 1
            22   24  28 1
            23   16  18 1
            24   26  28 1
            25    9  10 1
            26    8   9 1
            27    9  11 2
            28   12  13 1
            29   12  14 1


entry: C09492
name: --- - Laurenobiolide
formula: C17H22O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        21
            1   C1y C     0.5759    0.1621
            2   C1y C     0.7069    0.9862
            3   C1y C    -0.1448   -0.2414
            4   C2y C     1.3207   -0.2172
            5   O7x O     1.5345    1.1138
            6   C1x C     0.1552    1.6035
            7   C2x C    -0.9172    0.0724
            8   O7a O    -0.1517   -1.0655
            9   C7x C     1.9103    0.3690
            10  C2a C     1.4448   -1.0345
            11  C2y C    -0.6724    1.5448
            12  C2y C    -1.6000   -0.3931
            13  C7a C     0.2621   -1.7793
            14  O7x O     2.7241    0.2414
            15  C2x C    -1.1483    0.8621
            16  C1a C    -1.0793    2.2655
            17  C1x C    -2.2517    0.1103
            18  C1a C    -1.6241   -1.2172
            19  C1a C    -0.1483   -2.4897
            20  O7a O     1.0862   -1.7759
            21  C1x C    -1.9759    0.8862
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 2
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21    5   9 1
            22   17  21 1


entry: C09493
name: --- - Liatrin
formula: C22H26O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   C1a C     7.0783   -4.7612
            2   C2y C     7.7970   -5.1737
            3   C2x C     7.7995   -5.8525
            4   O2x O     8.8544   -5.0901
            5   C1z C     9.5320   -4.6035
            6   C2x C     8.4377   -3.8069
            7   C1z C     8.1810   -4.6035
            8   C2x C     9.2719   -3.8086
            9   C1y C     9.3933   -6.4998
            10  C1y C     9.9636   -5.8871
            11  C1y C     8.5615   -6.5212
            12  C2y C     9.6683   -7.2820
            13  C1x C     9.9488   -5.2587
            14  O7a O    10.9196   -6.1858
            15  O7x O     8.3244   -7.3165
            16  C7x C     9.0124   -7.7855
            17  C2a C    10.4559   -7.5159
            18  C7a C    11.6810   -5.7228
            19  O7x O     9.0356   -8.6204
            20  C1a C    10.1606   -4.1862
            21  C2c C    12.3519   -6.1837
            22  O7a O    11.6806   -4.9692
            23  C1b C    13.1141   -5.7241
            24  C2b C    12.3528   -6.9022
            25  O1a O     7.4780   -4.1692
            26  C1a C    11.7315   -7.2643
            27  O7a O    13.8792   -6.1625
            28  C7a C    14.6458   -5.7208
            29  C1a C    15.4125   -6.1625
            30  O7a O    14.6417   -4.8333
BOND        32
            1     1   2 1
            2     9  10 1
            3     9  11 1
            4     9  12 1
            5    10  13 1
            6    10  14 1 #Up
            7    11   3 1
            8    11  15 1
            9    12  16 1
            10   12  17 2
            11    5  13 1 #Up
            12   14  18 1
            13    3   2 2
            14   16  19 2
            15    5  20 1 #Down
            16   18  21 1
            17   18  22 2
            18    7   2 1 #Up
            19   21  23 1
            20   21  24 2
            21   15  16 1
            22    7  25 1 #Down
            23    6   7 1
            24   24  26 1
            25    4   5 1
            26   23  27 1
            27    8   6 2
            28   27  28 1
            29    7   4 1
            30   28  29 1
            31    5   8 1
            32   28  30 2


entry: C09494
name: --- - Ligulatin B
formula: C17H22O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        22
            1   C1z C     4.3105  -11.3120
            2   C1y C     4.8372  -11.9516
            3   C1y C     4.4841  -10.5058
            4   C5x C     3.4944  -11.3913
            5   C1b C     3.8980  -12.0167
            6   C1y C     5.6681  -11.9365
            7   O7x O     4.5967  -12.7511
            8   C1x C     3.7700  -10.0958
            9   C1y C     5.2250  -10.1281
            10  C1x C     3.1610  -10.6439
            11  O5x O     3.0814  -12.1036
            12  O7a O     3.9034  -12.8381
            13  C2y C     5.9474  -12.7243
            14  C1x C     6.1738  -11.2773
            15  C7x C     5.2807  -13.2274
            16  C1x C     5.9794  -10.4747
            17  C1a C     5.2108   -9.3096
            18  C7a C     3.1942  -13.2492
            19  C2a C     6.7332  -12.9608
            20  O7x O     5.3016  -14.0497
            21  C1a C     2.4790  -12.8379
            22  O7a O     3.1956  -14.0742
BOND        24
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    5  12 1
            11    6  13 1
            12    6  14 1
            13    7  15 1
            14    9  16 1
            15    9  17 1 #Up
            16   12  18 1
            17   13  19 2
            18   15  20 2
            19    8  10 1
            20   13  15 1
            21   14  16 1
            22   18  21 1
            23    1   2 1
            24   18  22 2


entry: C09495
name: --- - Linderane
formula: C15H16O4
comment: Sesquiterpene lactones: Furogermacranolide
kcf:
ATOM        19
            1   C1z C     3.5986  -11.8747
            2   C1y C     4.4216  -11.7935
            3   O2x O     3.9333  -11.1196
            4   C7x C     3.3773  -12.6683
            5   C1x C     3.2685  -11.1218
            6   C1y C     4.9410  -12.4417
            7   O7x O     4.2219  -12.8436
            8   O7x O     2.6732  -13.0991
            9   C1x C     3.8892  -10.5743
            10  C8y C     5.7684  -12.4349
            11  C2x C     4.6032  -10.9927
            12  C8y C     6.2815  -11.7844
            13  C8y C     6.2308  -13.1257
            14  C2y C     5.3446  -10.6279
            15  O2x O     7.0615  -12.0698
            16  C1x C     6.0940  -10.9791
            17  C8x C     7.0310  -12.8992
            18  C1a C     5.9490  -13.8997
            19  C1a C     5.3378   -9.8006
BOND        22
            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     4   8 2
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19    2   3 1
            20    6   7 1
            21   14  16 1
            22   15  17 1


entry: C09496
name: --- - Linifolin A
formula: C17H20O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        22
            1   C1y C    -0.0931   -0.2034
            2   C1z C    -0.8655    0.0931
            3   C1y C     0.6172    0.2138
            4   O7a O    -0.1000   -1.0276
            5   C1y C    -1.1138    0.8759
            6   C5x C    -1.5310   -0.3931
            7   C1a C    -0.8724   -0.7276
            8   C1y C     0.7345    1.0345
            9   C2y C     1.3621   -0.1517
            10  C7a C     0.3103   -1.7414
            11  C1y C    -0.6517    1.5655
            12  C2x C    -1.9414    0.8793
            13  C2x C    -2.2000    0.0931
            14  O5x O    -1.5379   -1.2172
            15  C1x C     0.1690    1.6379
            16  O7x O     1.5517    1.1793
            17  C7x C     1.9379    0.4448
            18  C2a C     1.5035   -0.9655
            19  C1a C    -0.0966   -2.4552
            20  O7a O     1.1379   -1.7379
            21  C1a C    -1.0724    2.2759
            22  O7x O     2.7552    0.3276
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            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    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17    9  18 2
            18   10  19 1
            19   10  20 2
            20   11  21 1 #Down
            21   17  22 2
            22   11  15 1
            23   12  13 2
            24   16  17 1


entry: C09497
name: --- - Lipiferolide
formula: C17H22O5
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        22
            1   C1y C     4.9440  -11.2316
            2   C1y C     4.1626  -11.4419
            3   C1y C     5.3674  -10.5365
            4   C2y C     5.3880  -11.9137
            5   C1y C     3.1262  -11.1047
            6   O7x O     4.1212  -12.2509
            7   O7a O     6.1487  -10.7496
            8   C1x C     5.3708   -9.7241
            9   C7x C     4.8784  -12.5398
            10  C2a C     6.2004  -11.9551
            11  C1z C     2.5552  -10.5296
            12  C7a C     6.8473  -10.3434
            13  C2y C     4.6654   -9.3111
            14  O7x O     5.0922  -13.3246
            15  C1x C     2.5552   -9.7172
            16  C1a C     7.5500  -10.7461
            17  O7a O     6.8439   -9.5276
            18  C2x C     3.9592   -9.7172
            19  C1a C     4.6689   -8.4987
            20  C1x C     3.2607   -9.3076
            21  O2x O     2.2529  -11.2994
            22  C1a C     1.7981  -10.1857
BOND        24
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1 #Up
            6     3   8 1
            7     4   9 1
            8     4  10 2
            9     5  11 1
            10    7  12 1
            11    8  13 1
            12    9  14 2
            13   11  15 1
            14   11  21 1
            15   12  16 1
            16   12  17 2
            17   13  18 2
            18   13  19 1
            19   15  20 1
            20    6   9 1
            21   18  20 1
            22    5  21 1
            23    1   2 1
            24   11  22 1 #Up


entry: C09498
name: --- - Ludovicin A
formula: C15H20O4
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        19
            1   C1y C     5.0949  -12.5079
            2   O7x O     5.0949  -13.3121
            3   C7x C     6.4898  -13.3121
            4   C2y C     6.4898  -12.5079
            5   C1y C     5.7945  -12.1037
            6   C1z C     3.7171  -12.5074
            7   C1y C     4.4073  -12.1020
            8   C1y C     3.0165  -12.1020
            9   O2x O     3.0199  -12.9164
            10  C1a C     3.7068  -13.3108
            11  C1z C     4.4108  -11.2987
            12  C1x C     3.0165  -11.2987
            13  C1y C     3.7171  -10.8974
            14  C1x C     5.1072  -10.9009
            15  C1a C     4.4039  -10.4954
            16  C1x C     5.8009  -11.3056
            17  O1a O     3.7068  -10.0941
            18  C2a C     7.1879  -12.1043
            19  O7x O     7.0565  -13.8829
BOND        22
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     6   7 1
            5     6   8 1
            6     6   9 1
            7     6  10 1 #Up
            8     7   1 1
            9     7  11 1
            10    8  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14    5  16 1
            15   13  17 1 #Down
            16    8   9 1
            17   12  13 1
            18   14  16 1
            19    5   1 1
            20    4  18 2
            21    2   3 1
            22    3  19 2


entry: C09499
name: --- - Matricin
formula: C17H22O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        22
            1   O7a O     6.3500  -12.0542
            2   C7a C     7.1895  -11.6000
            3   C1a C     7.9039  -12.0125
            4   O7a O     7.1895  -10.7750
            5   C1y C     4.2893  -12.2619
            6   C1y C     3.7652  -11.6227
            7   C1y C     5.1234  -12.2533
            8   O7x O     4.0393  -13.0610
            9   C2y C     3.9384  -10.8164
            10  C1z C     2.9441  -11.7084
            11  C1y C     5.6283  -11.5928
            12  C1y C     5.3899  -13.0450
            13  C7x C     4.7222  -13.5431
            14  C2y C     4.6828  -10.4433
            15  C2x C     3.2214  -10.4023
            16  C2x C     2.6088  -10.9551
            17  C1a C     2.9139  -12.5264
            18  O1a O     2.2143  -12.0906
            19  C1x C     5.4341  -10.7893
            20  C1a C     6.0931  -13.4749
            21  O7x O     4.7314  -14.3696
            22  C1a C     4.6687   -9.6179
BOND        24
            1     2   3 1
            2     1   2 1
            3     2   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 1
            11    8  13 1
            12    9  14 2
            13    9  15 1
            14   10  16 1
            15   10  17 1 #Up
            16   10  18 1 #Down
            17   11  19 1
            18   11   1 1 #Down
            19   12  20 1 #Down
            20   13  21 2
            21   14  22 1
            22   12  13 1
            23   14  19 1
            24   15  16 2


entry: C09500
name: --- - Melampodin A
formula: C21H24O9
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   C1z C    18.3145  -14.3191
            2   C1y C    19.1435  -14.2860
            3   O2x O    18.7049  -13.5646
            4   C2x C    15.4196  -11.8644
            5   C1y C    14.5802  -11.8600
            6   C2y C    16.1477  -12.2850
            7   C1y C    13.8474  -12.2712
            8   O2x O    13.8564  -11.4331
            9   C1y C    16.3534  -13.0964
            10  C2y C    13.6765  -13.0582
            11  C1y C    16.1340  -13.8990
            12  C2x C    14.3464  -13.4933
            13  C1a C    12.8015  -13.0504
            14  C1y C    15.3964  -14.3089
            15  C1y C    14.5630  -14.3011
            16  C2y C    15.6385  -15.1076
            17  O7x O    14.2925  -15.0909
            18  C7x C    14.9566  -15.5873
            19  C2a C    16.4330  -15.3794
            20  O7x O    14.9475  -16.4254
            21  C7a C    16.8094  -11.7825
            22  O7a O    17.5780  -12.1069
            23  O7a O    16.7066  -10.9556
            24  C1a C    18.2439  -11.6044
            25  O7a O    16.8701  -14.3334
            26  C7a C    17.5899  -13.9116
            27  O7a O    17.5839  -13.1616
            28  O1a O    16.9042  -12.6667
            29  C1a C    19.8225  -13.8492
            30  C1a C    17.8161  -14.9882
BOND        33
            1     9  11 1
            2    10  12 2
            3    10  13 1
            4    11  14 1
            5    12  15 1
            6    14  16 1
            7    15  17 1
            8    16  18 1
            9    16  19 2
            10   18  20 2
            11    7   8 1
            12   14  15 1
            13   17  18 1
            14    1   2 1
            15    6  21 1
            16    1   3 1
            17   21  22 1
            18    3   2 1
            19   21  23 2
            20   22  24 1
            21    4   5 1
            22   11  25 1 #Up
            23    4   6 2
            24   25  26 1
            25    5   7 1
            26   26  27 2
            27    5   8 1
            28    9  28 1 #Down
            29    1  26 1 #Down
            30    6   9 1
            31    2  29 1 #Down
            32    7  10 1
            33    1  30 1 #Up


entry: C09501
name: --- - Melampodinin
formula: C25H30O12
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        37
            1   O7a O     5.6495  -12.2049
            2   C7a C     6.3849  -11.7215
            3   C1d C     7.0827  -12.1257
            4   O7a O     6.3849  -10.9174
            5   C1c C     7.7805  -11.7215
            6   O7a O     8.4783  -12.1257
            7   O1a O     7.4827  -12.9799
            8   C7a C     9.1761  -11.7215
            9   C1a C     9.8697  -12.1257
            10  O7a O     9.1761  -10.9174
            11  C1y C     4.8375  -11.8917
            12  C1y C     4.2767  -12.4408
            13  C1y C     4.9975  -11.0708
            14  C1y C     3.4756  -12.4290
            15  C2y C     4.5138  -13.2061
            16  C2y C     4.5888  -10.2987
            17  O7a O     5.2567  -10.3915
            18  C2x C     3.0440  -11.6402
            19  O7x O     3.2184  -13.1872
            20  C7x C     3.8591  -13.6670
            21  C2a C     5.2737  -13.4706
            22  C2x C     3.8193   -9.8530
            23  C7a C     4.8586   -9.6937
            24  C7a C     6.0920  -10.1764
            25  C2y C     2.2705  -11.2321
            26  O7x O     3.8444  -14.4740
            27  C1y C     2.9548   -9.8582
            28  O7a O     5.6611   -9.7007
            29  O7a O     4.4623   -8.9965
            30  C1a C     6.4202   -9.4380
            31  O7a O     6.9121  -10.5385
            32  C1y C     2.4494  -10.4817
            33  C1a C     1.3757  -11.2306
            34  O2x O     2.1603   -9.7318
            35  C1a C     6.0673   -9.0106
            36  C1a C     6.5429  -12.8171
            37  C1a C     7.8055  -10.9465
BOND        39
            1     5   6 1
            2     1   2 1
            3     3   7 1 #Up
            4     2   4 2
            5     6   8 1
            6     8   9 1
            7     3   5 1
            8    11  12 1
            9    11  13 1
            10   11   1 1 #Up
            11   12  14 1
            12   12  15 1
            13   13  16 1
            14   13  17 1 #Down
            15   14  18 1
            16   14  19 1
            17   15  20 1
            18   15  21 2
            19   16  22 2
            20   16  23 1
            21   17  24 1
            22   18  25 2
            23   20  26 2
            24   22  27 1
            25   23  28 1
            26   23  29 2
            27   24  30 1
            28   24  31 2
            29   25  32 1
            30   25  33 1
            31   27  34 1
            32   28  35 1
            33   19  20 1
            34   27  32 1
            35   32  34 1
            36    8  10 2
            37    3  36 1 #Down
            38    2   3 1
            39    5  37 1 #Down


entry: C09502
name: --- - Mellitoxin
formula: C15H18O7
comment: Sesquiterpene lactones: Tutinanolide
kcf:
ATOM        22
            1   C1z C     4.8999  -10.6439
            2   C1z C     4.7275  -11.4576
            3   C1y C     5.7240  -10.5611
            4   C1x C     4.0964  -10.4370
            5   O2x O     4.6826   -9.8404
            6   C1z C     5.4447  -11.8680
            7   C1y C     4.0068  -11.8680
            8   C1a C     4.0033  -11.0404
            9   C1y C     6.0585  -11.3128
            10  O2x O     6.5413  -10.6404
            11  C1y C     5.4447  -12.6990
            12  O1a O     6.1585  -12.2818
            13  C1y C     4.0068  -12.6990
            14  O1a O     3.2861  -11.4576
            15  C1z C     4.7275  -13.1163
            16  O7x O     4.0171  -13.4318
            17  C2c C     4.7309  -13.9439
            18  O1a O     4.6871  -12.3474
            19  O7x O     6.1030  -13.8491
            20  C1a C     4.1378  -14.5266
            21  C2a C     5.3171  -14.5266
            22  C7x C     5.4348  -13.4311
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1 #Up
            14   15  11 1
            15   13  16 1 #Up
            16   15  17 1 #Down
            17   15  18 1 #Up
            18   22  19 2
            19   17  20 1
            20   17  21 2
            21    4   5 1
            22    6   9 1
            23    9  10 1
            24   13  15 1
            25   22  16 1
            26   11  22 1 #Up


entry: C09503
name: --- - Mexicanin E
formula: C14H16O3
comment: Sesquiterpene lactones: Norpseudoguaianolide
kcf:
ATOM        17
            1   C1y C     0.6552   -0.2138
            2   C1y C     0.7310    0.6172
            3   C1x C    -0.0414   -0.6690
            4   C2y C     1.4207   -0.5379
            5   C1x C     0.1379    1.1931
            6   O7x O     1.5414    0.8000
            7   C1y C    -0.8310   -0.4034
            8   C7x C     1.9690    0.0862
            9   C2a C     1.6035   -1.3448
            10  C1y C    -0.6862    1.0828
            11  C1y C    -1.1172    0.3724
            12  C5x C    -1.4793   -0.9138
            13  O7x O     2.7897    0.0138
            14  C1a C    -1.1379    1.7724
            15  C2x C    -1.9414    0.3379
            16  C2x C    -2.1655   -0.4552
            17  O5x O    -1.4483   -1.7379
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17    6   8 1
            18   10  11 1
            19   15  16 2


entry: C09504
name: --- - Mexicanin I
formula: C15H18O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C    -0.7828   -0.2552
            2   C1y C    -1.0621    0.5207
            3   C1y C     0.0069   -0.5207
            4   C5x C    -1.4345   -0.7621
            5   C1a C    -0.7897   -1.0793
            6   C1y C    -0.6276    1.2276
            7   C2x C    -1.8897    0.4931
            8   C1y C     0.7000   -0.0655
            9   O1a O     0.0000   -1.3414
            10  C2x C    -2.1172   -0.3000
            11  O5x O    -1.4069   -1.5862
            12  C1x C     0.1931    1.3345
            13  C1a C    -1.0759    1.9207
            14  C1y C     0.7828    0.7552
            15  C2y C     1.4552   -0.4000
            16  O7x O     1.5897    0.9276
            17  C7x C     2.0069    0.2138
            18  C2a C     1.6276   -1.2069
            19  O7x O     2.8276    0.1310
BOND        21
            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 #Up
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 2
            19    7  10 2
            20   12  14 1
            21   16  17 1


entry: C09505
name: --- - Broussin - 7-Hydroxy-4'-methoxyflavan
formula: C16H16O3
kcf:
ATOM        19
            1   C1y C     4.9934  -12.3839
            2   O2x O     4.2762  -11.9667
            3   C1x C     4.9900  -13.2115
            4   C8y C     3.5555  -12.3770
            5   C1x C     4.2693  -13.6253
            6   C8y C     3.5520  -13.2046
            7   C8x C     2.8382  -11.9633
            8   C8x C     2.8382  -13.6219
            9   C8y C     2.1210  -12.3770
            10  C8x C     2.1210  -13.2046
            11  O1a O     1.4038  -11.9633
            12  C8y C     5.7094  -11.9740
            13  C8x C     6.4279  -12.3908
            14  C8x C     5.7141  -11.1460
            15  C8x C     7.1486  -11.9805
            16  C8x C     6.4348  -10.7322
            17  C8y C     7.1520  -11.1529
            18  O2a O     7.8658  -10.7391
            19  C1a C     8.5831  -11.1564
BOND        21
            1     7   9 2
            2     8  10 2
            3     9  11 1
            4     5   6 1
            5     9  10 1
            6     1  12 1 #Down
            7     1   2 1
            8     1   3 1
            9     2   4 1
            10    3   5 1
            11    4   6 2
            12    4   7 1
            13    6   8 1
            14   12  13 2
            15   12  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   16  17 1


entry: C09506
name: --- - Michelenolide
formula: C15H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        19
            1   C1y C    15.1262  -14.9888
            2   C1y C    15.6467  -15.6400
            3   C1z C    15.3212  -14.1751
            4   O2x O    14.5212  -14.4189
            5   C1y C    16.4757  -15.6422
            6   O7x O    15.3856  -16.4275
            7   C1x C    16.0714  -13.8195
            8   C1a C    14.8655  -13.4451
            9   C2y C    16.7292  -16.4324
            10  C1x C    16.9941  -14.9961
            11  C7x C    16.0558  -16.9214
            12  C1x C    16.1908  -13.0040
            13  C2a C    17.5143  -16.6910
            14  C1x C    16.8136  -14.1858
            15  O7x O    16.0536  -17.7455
            16  C1y C    17.0015  -12.8625
            17  C1z C    17.3909  -13.5928
            18  O2x O    17.8259  -12.8891
            19  C1a C    18.2224  -13.5877
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1 #Up
            19    3   4 1
            20    9  11 1
            21   16  17 1
            22   17  18 1


entry: C09507
name: --- - Micheliolide
formula: C15H20O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C1y C     5.3252  -13.0581
            2   C1y C     5.8635  -13.6998
            3   C2y C     5.4929  -12.2443
            4   C1z C     4.5062  -13.1436
            5   C1y C     6.6983  -13.6758
            6   O7x O     5.6318  -14.4999
            7   C2y C     6.2351  -11.8613
            8   C1x C     4.7730  -11.8357
            9   C1x C     4.1622  -12.3963
            10  C1a C     4.2845  -13.9336
            11  O1a O     3.7860  -13.5435
            12  C2y C     6.9811  -14.4590
            13  C1x C     7.2007  -13.0072
            14  C7x C     6.3196  -14.9697
            15  C1x C     6.9953  -12.2015
            16  C1a C     6.2135  -11.0359
            17  C2a C     7.7735  -14.6902
            18  O7x O     6.3459  -15.7938
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 2
            17   14  18 2
            18    8   9 1
            19   12  14 1
            20   13  15 1


entry: C09508
name: --- - Microhelenin A
formula: C15H18O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C    -0.6793   -0.3172
            2   C1y C    -0.9621    0.4414
            3   C1x C     0.1000   -0.5655
            4   C5x C    -1.3103   -0.8241
            5   C1x C    -0.6862   -1.1207
            6   C1y C    -1.7724    0.4034
            7   C1y C    -0.5483    1.1448
            8   C1y C     0.7759   -0.1138
            9   C1x C    -1.9862   -0.3759
            10  O5x O    -1.2759   -1.6310
            11  O2x O    -1.5690   -0.3759
            12  C1x C     0.2552    1.2586
            13  C1a C    -1.0000    1.8103
            14  C1y C     0.8414    0.7000
            15  C2y C     1.5310   -0.4310
            16  O7x O     1.6379    0.8897
            17  C7x C     2.0621    0.1897
            18  C2a C     1.7172   -1.2138
            19  O7x O     2.8690    0.1276
BOND        22
            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     4  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 2
            19    6   9 1
            20    6  11 1 #Up
            21   12  14 1
            22   16  17 1


entry: C09509
name: --- - Microhelenin C
formula: C20H26O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        25
            1   C1y C    -0.0621    0.1690
            2   C1y C     0.6552    0.5966
            3   C1z C    -0.8414    0.4586
            4   O7a O    -0.0655   -0.6517
            5   C1y C     0.7552    1.4241
            6   C1y C     1.4103    0.2448
            7   C1y C    -1.0966    1.2448
            8   C5x C    -1.5172   -0.0241
            9   C1a C    -0.8483   -0.3655
            10  C7a C     0.3448   -1.3655
            11  C1x C     0.1828    2.0241
            12  O7x O     1.5759    1.5828
            13  C7x C     1.9793    0.8517
            14  C1a C     1.5655   -0.5655
            15  C1y C    -0.6414    1.9414
            16  C2x C    -1.9241    1.2483
            17  C2x C    -2.1828    0.4621
            18  O5x O    -1.5207   -0.8483
            19  C2c C    -0.0621   -2.0793
            20  O7a O     1.1724   -1.3655
            21  O7x O     2.7966    0.7517
            22  C1a C    -1.0690    2.6483
            23  C2b C     0.3517   -2.7897
            24  C1a C    -0.8862   -2.0793
            25  C1a C    -0.0586   -3.5034
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    8  18 2
            18   10  19 1
            19   10  20 2
            20   13  21 2
            21   15  22 1 #Down
            22   19  23 2
            23   19  24 1
            24   23  25 1
            25   11  15 1
            26   12  13 1
            27   16  17 2


entry: C09510
name: --- - Microlenin
formula: C29H34O7
comment: Sesquiterpene lactones: Dimeric pseudoguaianolide
kcf:
ATOM        36
            1   C1z C     0.2552    0.4793
            2   C1z C     0.4759   -0.7586
            3   C1y C    -0.4862    0.8207
            4   C1x C    -0.3621   -0.8828
            5   C7x C     0.8034    1.0793
            6   C1y C     0.3552   -1.5517
            7   C1x C     1.1793   -0.3552
            8   C5x C    -0.2379   -0.3966
            9   C1y C    -0.3897    1.6241
            10  C1y C    -1.1759    0.3931
            11  C1y C    -0.4345   -1.6793
            12  O7x O     0.4034    1.7862
            13  O7x O     1.5966    0.9897
            14  C1y C     0.9069   -2.1483
            15  C1y C     1.9345   -0.6483
            16  C1x C    -0.8034   -0.9690
            17  O5x O    -0.3655    0.3931
            18  C1x C    -0.9552    2.2034
            19  C1z C    -1.9379    0.6690
            20  O1a O    -1.1828   -0.4034
            21  C1x C     1.7103   -2.0828
            22  C1a C     0.6138   -2.8897
            23  C1y C     2.1655   -1.4138
            24  C2y C     2.5931   -0.1897
            25  C1y C    -1.7586    2.1138
            26  C1y C    -2.1966    1.4310
            27  C5x C    -2.5862    0.1931
            28  C1a C    -1.9448   -0.1310
            29  O7x O     2.9690   -1.4345
            30  C7x C     3.2310   -0.6724
            31  C2a C     2.6103    0.6103
            32  C1a C    -2.1828    2.7931
            33  C2x C    -2.9966    1.4207
            34  C2x C    -3.2414    0.6586
            35  O5x O    -2.5793   -0.6069
            36  O7x O     4.0000   -0.4448
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10   11   4 1 #Up
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   15  24 1
            24   18  25 1
            25   19  26 1
            26   19  27 1
            27   19  28 1 #Up
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   25  32 1 #Down
            32   26  33 1
            33   27  34 1
            34   27  35 2
            35   30  36 2
            36    6  11 1
            37    9  12 1
            38   11  16 1 #Down
            39   21  23 1
            40   25  26 1
            41   29  30 1
            42   33  34 2


entry: C09511
name: --- - Mikanolide
formula: C15H14O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        21
            1   C1y C    16.1741  -12.5279
            2   C1y C    15.3396  -12.5425
            3   C1z C    16.6993  -13.1626
            4   O2x O    16.9859  -12.3874
            5   C1y C    14.8390  -13.2105
            6   O2x O    14.5110  -12.4450
            7   C1x C    16.5339  -13.9773
            8   C1a C    17.5332  -13.1590
            9   C2y C    15.0447  -14.0122
            10  C1y C    17.1185  -14.5535
            11  C2x C    15.8000  -14.3576
            12  C7x C    14.6285  -14.7292
            13  C1y C    16.7512  -15.2932
            14  O7x O    17.9400  -14.6779
            15  C1y C    15.9372  -15.1703
            16  O7x O    15.1398  -15.3783
            17  O7x O    13.8013  -14.7847
            18  C2y C    17.3409  -15.8751
            19  C7x C    18.0781  -15.4938
            20  C2a C    17.2198  -16.6957
            21  O7x O    18.8212  -15.8604
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   18  20 2
            20   19  21 2
            21    3   4 1
            22    5   6 1
            23   13  15 1
            24   15  16 1
            25   18  19 1


entry: C09512
name: --- - Molephantin
formula: C19H22O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C     4.9482  -12.3983
            2   C1y C     4.1668  -12.6086
            3   C1y C     5.3716  -11.7031
            4   C2y C     5.3922  -13.0803
            5   C1y C     3.1303  -12.2714
            6   O7x O     4.1254  -13.4176
            7   C1x C     5.3750  -10.8908
            8   C7x C     4.8826  -13.7065
            9   C2a C     6.2046  -13.1217
            10  C2y C     4.6695  -10.4777
            11  O7x O     5.0964  -14.4913
            12  C1a C     1.8048  -12.0025
            13  C2x C     3.9634  -10.8839
            14  C1a C     4.6730   -9.6654
            15  C5x C     3.2648  -10.4742
            16  O7a O     6.1362  -12.0121
            17  C7a C     6.8514  -11.5100
            18  C2c C     7.5542  -11.9128
            19  O7a O     6.8480  -10.6943
            20  C1a C     8.2598  -11.5035
            21  C2a C     7.5552  -12.7294
            22  C2y C     2.5619  -11.6958
            23  C2x C     2.5593  -10.8873
            24  O1a O     2.7020  -12.9656
            25  O5x O     3.2651   -9.6576
BOND        26
            1     8  11 2
            2    22  12 1
            3    10  13 2
            4    10  14 1
            5    23  15 1
            6     6   8 1
            7    13  15 1
            8     3  16 1 #Down
            9     1   2 1
            10    1   3 1
            11    1   4 1
            12   16  17 1
            13   17  18 1
            14   17  19 2
            15    2   5 1
            16   18  20 1
            17    2   6 1
            18   18  21 2
            19    3   7 1
            20    5  22 1
            21    4   8 1
            22   22  23 2
            23    4   9 2
            24    5  24 1 #Up
            25    7  10 1
            26   15  25 2


entry: C09513
name: --- - Molephantinin
formula: C20H24O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   C1y C     4.9440  -12.4066
            2   C1y C     4.1543  -12.6169
            3   C1y C     5.3716  -11.7031
            4   C2y C     5.3922  -13.0928
            5   C1y C     3.1095  -12.2755
            6   O7x O     4.1129  -13.4342
            7   C1x C     5.3750  -10.8824
            8   C7x C     4.8784  -13.7273
            9   C2a C     6.2129  -13.1342
            10  C2y C     2.5302  -11.6962
            11  C2y C     4.6612  -10.4652
            12  O7x O     5.0922  -14.5204
            13  C2x C     2.5302  -10.8755
            14  C1a C     1.7715  -12.0066
            15  C2x C     3.9509  -10.8755
            16  C1a C     4.6647   -9.6445
            17  C5x C     3.2440  -10.4617
            18  O7a O     6.1029  -11.9746
            19  C7a C     6.8681  -11.5100
            20  C2c C     7.5750  -11.9169
            21  O7a O     6.8647  -10.6859
            22  C1a C     8.2889  -11.5035
            23  C2b C     7.5761  -12.7419
            24  C1a C     8.2911  -13.1535
            25  O5x O     3.2457   -9.6367
            26  O1a O     2.6779  -12.9786
BOND        27
            1     5  10 1
            2     7  11 1
            3     8  12 2
            4    10  13 2
            5    10  14 1
            6    11  15 2
            7    11  16 1
            8    13  17 1
            9     6   8 1
            10   15  17 1
            11    3  18 1 #Down
            12    1   2 1
            13    1   3 1
            14    1   4 1
            15   18  19 1
            16   19  20 1
            17   19  21 2
            18    2   5 1
            19   20  22 1
            20    2   6 1
            21   20  23 2
            22    3   7 1
            23   23  24 1
            24    4   8 1
            25   17  25 2
            26    4   9 2
            27    5  26 1 #Up


entry: C09514
name: --- - Multigilin
formula: C20H24O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        26
            1   C1y C    -0.0897    0.0621
            2   C1y C     0.6345    0.4690
            3   C1z C    -0.8621    0.3724
            4   O7a O    -0.0966   -0.7621
            5   C1y C     0.7621    1.2966
            6   C2y C     1.3793    0.0931
            7   C1y C    -1.0966    1.1655
            8   C5x C    -1.5414   -0.0931
            9   C1a C    -0.8690   -0.4483
            10  C7a C     0.3138   -1.4724
            11  C1y C     0.2034    1.9103
            12  O7x O     1.5862    1.4310
            13  C7x C     1.9690    0.6862
            14  C2a C     1.5138   -0.7207
            15  C1y C    -0.6241    1.8517
            16  C2x C    -1.9241    1.1862
            17  C2x C    -2.1966    0.4069
            18  O5x O    -1.5621   -0.9172
            19  C2c C    -0.0931   -2.1862
            20  O7a O     1.1379   -1.4724
            21  O1a O     0.4138    2.7103
            22  O7x O     2.7862    0.5586
            23  C1a C    -1.0448    2.5690
            24  C2b C     0.3172   -2.8966
            25  C1a C    -0.9172   -2.1862
            26  C1a C    -0.0897   -3.6103
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    8  18 2
            18   10  19 1
            19   10  20 2
            20   11  21 1 #Up
            21   13  22 2
            22   15  23 1 #Down
            23   19  24 2
            24   19  25 1
            25   24  26 1
            26   11  15 1
            27   12  13 1
            28   16  17 2


entry: C09515
name: --- - Multiradiatin
formula: C20H22O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        26
            1   C1y C    17.0667  -10.5911
            2   C1y C    17.8949  -10.6276
            3   C1z C    16.5721   -9.9215
            4   O7a O    16.6255  -11.2872
            5   C1y C    18.4378   -9.9900
            6   C2y C    18.3317  -11.3384
            7   C1y C    16.7857   -9.1215
            8   C5x C    15.7477   -9.9643
            9   C1a C    16.1337  -10.6195
            10  C7a C    16.6031  -12.1119
            11  C5x C    18.2843   -9.1745
            12  O7x O    19.2099  -10.3081
            13  C7x C    19.1448  -11.1429
            14  C2a C    18.0191  -12.1017
            15  C1y C    17.5490   -8.7901
            16  C2x C    16.0932   -8.6744
            17  C2x C    15.4512   -9.1902
            18  O5x O    15.2947  -10.6532
            19  C2b C    15.8840  -12.5031
            20  O7a O    17.3065  -12.5415
            21  O5x O    18.9473   -8.6838
            22  O7x O    19.7725  -11.6756
            23  C1a C    17.5673   -7.9587
            24  C2c C    15.8588  -13.3261
            25  C1a C    15.1379  -13.7202
            26  C1a C    16.5619  -13.7578
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    8  18 2
            18   10  19 1
            19   10  20 2
            20   11  21 2
            21   13  22 2
            22   15  23 1 #Down
            23   19  24 2
            24   24  25 1
            25   11  15 1
            26   12  13 1
            27   16  17 2
            28   24  26 1


entry: C09516
name: --- - Multistatin
formula: C20H22O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        26
            1   C1y C    -0.0586    0.0586
            2   C1y C     0.6414    0.5172
            3   C1z C    -0.8517    0.3207
            4   O7a O    -0.0655   -0.7621
            5   C1y C     0.7103    1.3448
            6   C2y C     1.4069    0.1931
            7   C1y C    -1.1379    1.0966
            8   C5x C    -1.5000   -0.1897
            9   C1a C    -0.8586   -0.5034
            10  C7a C     0.3483   -1.4759
            11  C5x C     0.1138    1.9241
            12  O7x O     1.5207    1.5345
            13  C7x C     1.9517    0.8241
            14  C2a C     1.5931   -0.6103
            15  C1y C    -0.7069    1.8103
            16  C2x C    -1.9655    1.0621
            17  C2x C    -2.1862    0.2690
            18  O5x O    -1.4655   -1.0138
            19  C2c C    -0.0621   -2.1862
            20  O7a O     1.1724   -1.4724
            21  O5x O     0.3724    2.7069
            22  O7x O     2.7724    0.7517
            23  C1a C    -1.1621    2.5000
            24  C2b C     0.3517   -2.9000
            25  C1a C    -0.8862   -2.1897
            26  C1a C    -0.0586   -3.6138
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    8  18 2
            18   10  19 1
            19   10  20 2
            20   11  21 2
            21   13  22 2
            22   15  23 1 #Down
            23   19  24 2
            24   19  25 1
            25   24  26 1
            26   11  15 1
            27   12  13 1
            28   16  17 2


entry: C09517
name: --- - Niveusin C
formula: C20H26O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   C1y C     3.2395  -12.7733
            2   C1y C     3.9391  -12.3474
            3   C1y C     2.4183  -12.7899
            4   C2y C     3.5087  -13.5490
            5   C1x C     3.9216  -11.5228
            6   O7a O     4.8113  -12.7771
            7   C2x C     1.7782  -12.3762
            8   O7x O     2.1815  -13.5792
            9   C7x C     2.8580  -14.0473
            10  C2a C     4.1489  -13.9387
            11  C1z C     3.4858  -10.8262
            12  C2y C     1.7573  -11.5526
            13  O7x O     2.8732  -14.8763
            14  O2x O     2.8255  -11.3124
            15  C1y C     3.2246  -10.0409
            16  C1a C     4.2768  -10.5849
            17  C1z C     2.1561  -10.8355
            18  C1a C     1.0366  -11.1175
            19  C1x C     2.4003  -10.0475
            20  O1a O     3.7090   -9.3663
            21  O1a O     1.5546  -10.2576
            22  C7a C     5.6436  -12.3250
            23  C2c C     6.3539  -12.7333
            24  C2b C     7.0684  -12.3250
            25  C1a C     6.3539  -13.5542
            26  O7a O     5.6436  -11.5042
            27  C1a C     7.0721  -11.5000
BOND        29
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     4  10 2
            5    11   5 1 #Up
            6     7  12 2
            7     9  13 2
            8    11  14 1
            9    11  15 1
            10   11  16 1 #Down
            11   17  12 1 #Up
            12   12  18 1
            13   15  19 1
            14   15  20 1 #Down
            15   17  21 1 #Down
            16    8   9 1
            17   14  17 1
            18   17  19 1
            19    6  22 1
            20    1   2 1
            21   22  23 1
            22    1   3 1
            23   23  24 2
            24    1   4 1
            25   23  25 1
            26    2   5 1
            27   22  26 2
            28    2   6 1 #Up
            29   24  27 1


entry: C09518
name: --- - Nobilin
formula: C20H26O5
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C    12.4958   -8.0804
            2   C2x C    11.6908   -7.8769
            3   C1y C    13.3042   -7.8632
            4   O7x O    12.4544   -8.9282
            5   C2y C    11.0999   -7.2873
            6   C1y C    13.9090   -7.2804
            7   C2y C    13.7628   -8.5647
            8   C7x C    13.2387   -9.2213
            9   C1y C    11.1033   -6.4515
            10  C1x C    13.9124   -6.4446
            11  O7a O    14.7061   -7.5692
            12  C2a C    14.5986   -8.6095
            13  O7x O    13.4559  -10.0295
            14  C1x C    11.8322   -6.0328
            15  C2y C    13.2320   -6.0224
            16  C7a C    15.4318   -7.1513
            17  C2x C    12.5130   -6.4405
            18  C2c C    16.1574   -7.5692
            19  O7a O    15.4318   -6.3154
            20  C1a C    16.8794   -7.1513
            21  C1a C    10.3277   -7.5992
            22  O1a O    10.3825   -6.0270
            23  C2b C    16.1582   -8.4026
            24  C1a C    13.2284   -5.1903
            25  C1a C    15.4399   -8.8158
BOND        26
            1     6  10 1
            2     6  11 1 #Down
            3     7  12 2
            4     8  13 2
            5    14   9 1
            6    10  15 1
            7    11  16 1
            8    14  17 1
            9    16  18 1
            10   16  19 2
            11   18  20 1
            12    7   8 1
            13   15  17 2
            14    5  21 1
            15    1   2 1
            16    9  22 1 #Up
            17    1   3 1
            18    1   4 1
            19    2   5 2
            20    3   6 1
            21   18  23 2
            22    3   7 1
            23    4   8 1
            24   15  24 1
            25   23  25 1
            26    5   9 1


entry: C09519
name: --- - Oblongolide
formula: C14H20O2
comment: Sesquiterpene lactones
kcf:
ATOM        16
            1   C1y C    15.7088  -14.8487
            2   C1a C    15.7054  -15.6745
            3   C1y C    15.7123  -14.0306
            4   C1x C    15.0011  -15.2654
            5   C2x C    17.1458  -14.0341
            6   C2x C    16.4304  -13.6140
            7   C1x C    15.0011  -13.6140
            8   C1x C    14.2830  -14.8487
            9   C1y C    14.2830  -14.0306
            10  C1a C    13.5718  -13.6106
            11  C1y C    17.1382  -14.8598
            12  C1z C    16.4221  -15.2741
            13  C7x C    16.5990  -16.0849
            14  O7x O    17.4235  -16.1701
            15  C1x C    17.7590  -15.4096
            16  O7x O    16.0281  -16.7205
BOND        18
            1     3   6 1
            2     3   7 1
            3     4   8 1
            4     7   9 1
            5     9  10 1 #Down
            6     5   6 2
            7     8   9 1
            8    12   1 1
            9    12   2 1 #Up
            10    1   3 1
            11    1   4 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  11 1
            17   11   5 1
            18   13  16 2


entry: C09520
name: --- - Onopordopicrin
formula: C19H24O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C     4.0693  -12.3943
            2   C1y C     3.2375  -12.3976
            3   C1y C     4.5883  -11.7415
            4   C2y C     4.3298  -13.1841
            5   C2x C     2.7170  -11.7419
            6   O7x O     2.9843  -13.1892
            7   C1x C     4.4055  -10.9308
            8   C7x C     3.6597  -13.6735
            9   C2a C     5.1155  -13.4341
            10  C2y C     1.8942  -11.8087
            11  C2y C     3.6539  -10.5739
            12  O7x O     3.6632  -14.4975
            13  C1x C     1.5694  -11.0509
            14  C1b C     1.4677  -12.5151
            15  C2x C     2.9043  -10.9344
            16  C1a C     3.6551   -9.7485
            17  C1x C     2.1948  -10.5063
            18  O1a O     1.8469  -13.1819
            19  O7a O     5.3717  -12.1423
            20  C7a C     6.0753  -11.7850
            21  C2c C     6.7857  -12.1988
            22  O7a O     6.0753  -10.9609
            23  C1b C     7.4995  -11.7850
            24  C2a C     6.7857  -13.0230
            25  O1a O     8.2133  -12.1988
BOND        26
            1     4   8 1
            2     4   9 2
            3     5  10 2
            4     7  11 1
            5     8  12 2
            6    10  13 1
            7    10  14 1
            8    11  15 2
            9    11  16 1
            10   13  17 1
            11   14  18 1
            12    6   8 1
            13   15  17 1
            14    3  19 1 #Down
            15    1   2 1
            16    1   3 1
            17    1   4 1
            18    2   5 1
            19    2   6 1
            20    3   7 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 1
            25   21  24 2
            26   23  25 1


entry: C09521
name: --- - Orizabin
formula: C19H26O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   C1y C     4.6260  -12.7641
            2   C1y C     5.3251  -12.3396
            3   C1y C     3.8080  -12.7766
            4   C2y C     4.8978  -13.5391
            5   C1x C     5.3082  -11.5192
            6   O7a O     6.2556  -12.7617
            7   C2x C     3.1734  -12.3657
            8   O7x O     3.5728  -13.5615
            9   C7x C     4.2424  -14.0262
            10  C2a C     5.6007  -13.9132
            11  C1z C     4.8731  -10.8222
            12  C2y C     3.1532  -11.5462
            13  O7x O     4.2559  -14.8476
            14  O2x O     4.2133  -11.3111
            15  C1y C     4.6126  -10.0409
            16  C1a C     5.4769  -10.3649
            17  C1z C     3.5466  -10.8270
            18  C1a C     2.2975  -11.0269
            19  C1x C     3.7925  -10.0468
            20  O1a O     5.0934   -9.3750
            21  O1a O     2.9530  -10.2560
            22  C7a C     6.9645  -12.3500
            23  C1c C     7.6706  -12.7583
            24  C1a C     8.3767  -12.3500
            25  C1a C     7.6706  -13.5792
            26  O7a O     6.9645  -11.5333
BOND        28
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 2
            6    11   5 1 #Up
            7     7  12 2
            8     9  13 2
            9    11  14 1
            10   11  15 1
            11   11  16 1 #Down
            12   17  12 1 #Up
            13   12  18 1
            14   15  19 1
            15   15  20 1 #Down
            16   17  21 1 #Down
            17    8   9 1
            18   14  17 1
            19   17  19 1
            20    6  22 1
            21    1   2 1
            22   22  23 1
            23    1   3 1
            24   23  24 1
            25    1   4 1
            26   23  25 1
            27    2   5 1
            28   22  26 2


entry: C09522
name: --- - Ovatifolin
formula: C17H22O5
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        22
            1   C1y C     4.5016  -12.7093
            2   C1y C     5.3290  -12.6989
            3   O7x O     4.2633  -13.5043
            4   C2x C     3.9763  -12.0650
            5   C1y C     5.8345  -12.0407
            6   C2y C     5.6003  -13.4811
            7   C7x C     4.9394  -13.9783
            8   C2y C     3.1571  -12.1459
            9   C1x C     5.6439  -11.2383
            10  O1a O     6.6389  -12.2124
            11  C2a C     6.3834  -13.7192
            12  O7x O     4.9540  -14.7979
            13  C1x C     2.8237  -11.3936
            14  C1a C     2.7443  -12.8538
            15  C2y C     4.8932  -10.8926
            16  C1x C     3.4402  -10.8478
            17  C2x C     4.1511  -11.2622
            18  C1b C     4.8512  -10.1485
            19  O7a O     5.5991   -9.7296
            20  C7a C     6.4667  -10.2000
            21  C1a C     7.1770   -9.7875
            22  O7a O     6.4667  -11.0208
BOND        23
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     5  10 1 #Up
            7     6  11 2
            8     7  12 2
            9     8  13 1
            10    8  14 1
            11    9  15 1
            12   13  16 1
            13   15  17 2
            14   15  18 1
            15    6   7 1
            16   16  17 1
            17   18  19 1
            18    1   2 1
            19    1   3 1
            20   20  21 1
            21   20  19 1
            22    1   4 1
            23   20  22 2


entry: C09523
name: --- - Parthenin
formula: C15H18O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C     4.3590  -11.8051
            2   C1y C     4.8737  -12.4654
            3   C1z C     4.5537  -10.9993
            4   C5x C     3.5357  -11.8645
            5   C1a C     3.9580  -12.5212
            6   C1y C     5.7054  -12.4696
            7   O7x O     4.6134  -13.2548
            8   C2x C     3.8481  -10.5647
            9   C1y C     5.3064  -10.6455
            10  O1a O     4.3205  -10.1987
            11  C2x C     3.2178  -11.1038
            12  O5x O     3.1028  -12.5669
            13  C2y C     5.9589  -13.2618
            14  C1x C     6.2304  -11.8216
            15  C7x C     5.2844  -13.7451
            16  C1x C     6.0549  -11.0092
            17  C1a C     5.3151   -9.8202
            18  C2a C     6.7422  -13.5188
            19  O7x O     5.2805  -14.5690
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    4  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   13  18 2
            18   15  19 2
            19    8  11 2
            20   13  15 1
            21   14  16 1


entry: C09524
name: --- - Broussonin C
formula: C20H24O3
kcf:
ATOM        23
            1   C8y C     1.5586    0.2862
            2   C8x C     0.8414   -0.1276
            3   C8y C     1.5586    1.1172
            4   C1b C     2.2793   -0.1241
            5   C8y C     0.1276    0.2897
            6   C8x C     0.8379    1.5310
            7   O1a O     2.2759    1.5345
            8   C2b C     2.9931    0.2897
            9   C8x C     0.1207    1.1138
            10  C1b C    -0.5931   -0.1241
            11  C2c C     3.7103   -0.1241
            12  C1b C    -0.5931   -0.9552
            13  C1a C     4.4276    0.2897
            14  C1a C     3.7103   -0.9517
            15  C1b C    -1.3103   -1.3724
            16  C8y C    -2.0276   -0.9552
            17  C8y C    -2.0276   -0.1241
            18  C8x C    -2.7414   -1.3724
            19  C8x C    -2.7414    0.2862
            20  O1a O    -1.3103    0.2862
            21  C8x C    -3.4621   -0.9552
            22  C8y C    -3.4621   -0.1241
            23  O1a O    -4.1793    0.2862
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 2
            22   22  23 1
            23    6   9 2
            24   21  22 1


entry: C09525
name: --- - Paucin
formula: C23H32O10
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        33
            1   C1z C     1.3690   -0.3828
            2   C1y C     1.1207    0.4000
            3   C1x C     2.1414   -0.6793
            4   C5x C     0.7000   -0.8690
            5   C1a C     1.5793   -1.1759
            6   C1y C     0.2931    0.4034
            7   C1y C     1.5793    1.0897
            8   C1y C     2.8517   -0.2621
            9   C1x C     0.0345   -0.3828
            10  O5x O     0.7000   -1.6931
            11  O2a O    -0.4207    0.8207
            12  C1x C     2.4000    1.1621
            13  C1a C     1.1586    1.8000
            14  C1y C     2.9655    0.5621
            15  C2y C     3.6000   -0.6276
            16  C1y C    -1.1345    0.4069
            17  O7x O     3.7862    0.7069
            18  C7x C     4.1759   -0.0276
            19  C2a C     3.7448   -1.4379
            20  O2x O    -1.8517    0.8207
            21  C1y C    -1.1345   -0.4207
            22  O7x O     4.9931   -0.1414
            23  C1y C    -2.5655    0.4069
            24  C1y C    -1.8483   -0.8345
            25  O1a O    -0.4172   -0.8310
            26  C1y C    -2.5655   -0.4207
            27  C1b C    -3.2828    0.8172
            28  O1a O    -1.8483   -1.6586
            29  O1a O    -3.2793   -0.8345
            30  O7a O    -3.9966    0.4069
            31  C7a C    -4.7103    0.8207
            32  C1a C    -5.4207    0.4069
            33  O7a O    -4.7103    1.6448
BOND        36
            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     4  10 2
            10    6  11 1 #Down
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15   16  11 1 #Up
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33    6   9 1
            34   12  14 1
            35   17  18 1
            36   24  26 1


entry: C09526
name: --- - 1-Peroxyferolide
formula: C17H22O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        24
            1   C1y C    14.6661  -14.7199
            2   C1y C    15.1851  -15.3685
            3   C1z C    14.8472  -13.9082
            4   O2x O    14.0557  -14.1609
            5   C1y C    16.0143  -15.3771
            6   O7x O    14.9194  -16.1566
            7   C1x C    15.6044  -13.5480
            8   C1a C    14.2280  -13.3644
            9   C1y C    16.5337  -14.7229
            10  C2y C    16.2647  -16.1713
            11  C7x C    15.5866  -16.6507
            12  C1x C    15.7166  -12.7311
            13  C1x C    16.3482  -13.9121
            14  O7a O    17.3124  -15.2043
            15  C2a C    17.0477  -16.4325
            16  O7x O    15.5775  -17.4750
            17  C1y C    16.5280  -12.5871
            18  C2y C    16.9202  -13.3128
            19  C7a C    18.0344  -14.8049
            20  O2a O    16.8871  -11.8437
            21  C2a C    17.6560  -13.3391
            22  C1a C    18.7363  -15.2294
            23  O7a O    18.0474  -13.9809
            24  O1a O    17.6751  -11.5743
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1 #Up
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24    3   4 1
            25   10  11 1
            26   17  18 1


entry: C09527
name: --- - Phantomolin
formula: C21H26O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   O7a O     6.2583  -12.5500
            2   C7a C     7.0103  -12.0625
            3   C2c C     7.7206  -12.4708
            4   C1a C     8.4309  -12.0625
            5   C2a C     7.7206  -13.2917
            6   O7a O     7.0103  -11.2417
            7   C1y C     4.9366  -12.8362
            8   C1y C     4.1109  -12.8268
            9   C1y C     5.3692  -12.2050
            10  C2y C     5.1877  -13.6217
            11  C1y C     3.4038  -12.4154
            12  O7x O     3.8484  -13.6122
            13  C1x C     5.3794  -11.3826
            14  C7x C     4.5164  -14.0988
            15  C2a C     5.9722  -13.8766
            16  O2x O     3.9038  -11.7623
            17  C2y C     2.6224  -12.1412
            18  C2y C     4.9652  -10.6686
            19  O7x O     4.5079  -14.9278
            20  C1z C     3.4316  -11.0825
            21  C2x C     2.6393  -11.3170
            22  C1a C     1.9461  -12.6167
            23  C2x C     4.1422  -10.6693
            24  C1a C     5.3834   -9.9598
            25  O2a O     3.2130  -10.2849
            26  C1b C     2.4214  -10.0669
            27  C1a C     1.8376  -10.6458
BOND        29
            1     1   2 1
            2     3   4 1
            3     3   5 2
            4     2   3 1
            5     2   6 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 1
            11    9  13 1
            12    9   1 1 #Down
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   18  23 2
            23   18  24 1
            24   20  25 1 #Up
            25   25  26 1
            26   26  27 1
            27   12  14 1
            28   20  21 1
            29   20  23 1 #Down


entry: C09528
name: --- - Picrotin
formula: C15H18O7
comment: Sesquiterpene lactones: Tutinanolide
kcf:
ATOM        22
            1   C1z C     4.8513  -10.5159
            2   C1z C     4.8870  -11.2716
            3   C1y C     5.8594  -10.4026
            4   O2x O     5.2870   -9.9026
            5   C7x C     4.0194  -10.3491
            6   C1z C     5.5835  -11.6750
            7   C1y C     4.1835  -11.6784
            8   C1a C     5.5801  -10.8612
            9   C1x C     6.1870  -11.1371
            10  O7x O     3.5801  -11.1371
            11  O7x O     3.5076   -9.6957
            12  C1y C     5.5835  -12.4853
            13  O1a O     6.2835  -12.0784
            14  C1y C     4.1835  -12.4853
            15  C1y C     4.8870  -12.8888
            16  C7x C     5.6426  -13.1380
            17  O7x O     4.1835  -13.1811
            18  C1d C     4.8870  -13.7026
            19  O7x O     6.2676  -13.5555
            20  C1a C     5.5835  -14.1026
            21  C1a C     4.1835  -14.0991
            22  O1a O     4.8835  -14.5060
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1 #Up
            17   15  18 1 #Down
            18   16  19 2
            19   18  20 1
            20   18  21 1
            21   18  22 1
            22    3   4 1
            23    6   9 1
            24    7  10 1
            25   14  15 1
            26   16  17 1


entry: C09529
name: --- - Picrotoxinin
formula: C15H16O6
comment: Sesquiterpene lactones: Tutinolide
kcf:
ATOM        21
            1   C1z C     4.8930  -10.7151
            2   C1z C     4.8835  -11.4540
            3   C1y C     5.8517  -10.5892
            4   O2x O     5.2828  -10.0934
            5   C7x C     3.9194  -10.5858
            6   C1z C     5.5835  -11.8609
            7   C1y C     4.1876  -11.8609
            8   C1a C     5.5766  -11.0478
            9   C1x C     6.1828  -11.3195
            10  O7x O     3.5884  -11.3195
            11  O7x O     3.5159   -9.8865
            12  C1y C     5.5801  -12.6671
            13  O1a O     6.2793  -12.2602
            14  C1y C     4.1876  -12.6671
            15  C1y C     4.8870  -13.0698
            16  C7x C     5.5891  -13.3740
            17  O7x O     4.1751  -13.4137
            18  C2c C     4.8870  -13.8725
            19  O7x O     6.2516  -13.7421
            20  C1a C     4.1876  -14.2691
            21  C2a C     5.5835  -14.2725
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1 #Up
            17   15  18 1 #Down
            18   16  19 2
            19   18  20 1
            20   18  21 2
            21    3   4 1
            22    6   9 1
            23    7  10 1
            24   14  15 1
            25   16  17 1


entry: C09530
name: --- - Pleniradin
formula: C15H20O4
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        19
            1   C1y C     4.1220  -11.8721
            2   C1y C     4.3147  -11.0672
            3   C1x C     4.6379  -12.5266
            4   C1z C     3.3003  -11.9365
            5   C2y C     5.0696  -10.7104
            6   C1y C     3.6114  -10.6374
            7   C1y C     5.4641  -12.5339
            8   C1x C     2.9844  -11.1744
            9   C1a C     2.8676  -12.6379
            10  O1a O     2.4762  -11.9062
            11  C2x C     5.8173  -11.0745
            12  C1a C     5.0750   -9.8872
            13  O1a O     3.5441   -9.8139
            14  C1y C     5.9895  -11.8857
            15  C2y C     5.9155  -13.2338
            16  O7x O     6.7676  -12.1873
            17  C7x C     6.7242  -13.0196
            18  C2a C     5.6192  -14.0031
            19  O7x O     7.3637  -13.5397
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1 #Down
            13    7  14 1
            14    7  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 2
            19    6   8 1
            20   11  14 1
            21   16  17 1


entry: C09531
name: --- - Plenolin
formula: C15H20O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C    -0.7966   -0.2345
            2   C1y C    -1.0517    0.5517
            3   C1y C    -0.0138   -0.5207
            4   C5x C    -1.4621   -0.7207
            5   C1a C    -0.8000   -1.0552
            6   C1y C    -0.6000    1.2483
            7   C2x C    -1.8793    0.5483
            8   C1y C     0.6931   -0.0931
            9   O1a O    -0.0207   -1.3448
            10  C2x C    -2.1310   -0.2379
            11  O5x O    -1.4586   -1.5448
            12  C1x C     0.2276    1.3310
            13  C1a C    -1.0276    1.9552
            14  C1y C     0.8000    0.7345
            15  C1y C     1.4483   -0.4517
            16  O7x O     1.6207    0.8862
            17  C7x C     2.0207    0.1552
            18  C1a C     1.5966   -1.2621
            19  O7x O     2.8379    0.0483
BOND        21
            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    4  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   17  19 2
            19    7  10 2
            20   12  14 1
            21   16  17 1


entry: C09532
name: --- - Polhovolide
formula: C23H32O8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        31
            1   C7a C    11.7751   -2.5084
            2   C1a C    12.4853   -2.1000
            3   O7a O    11.0688   -2.1000
            4   O7a O    13.3208   -7.1084
            5   C1x C    10.3196   -4.0513
            6   C1z C    11.7744   -4.0950
            7   C1a C    12.4846   -3.6825
            8   C1y C    10.8597   -5.2639
            9   C1y C    11.3938   -5.9091
            10  C1y C    11.0367   -4.4573
            11  C2y C    10.0431   -5.3433
            12  C1y C    12.2140   -5.8972
            13  O7x O    11.1443   -6.6968
            14  C2x C     9.7160   -4.5955
            15  C1a C     9.6320   -6.0599
            16  C1z C    12.4883   -6.6731
            17  C1y C    12.7174   -5.2433
            18  C7x C    11.8229   -7.1681
            19  C1x C    12.5240   -4.4345
            20  O7x O    11.8348   -7.9882
            21  O7a O    11.7616   -3.2784
            22  O7a O    13.5326   -5.4779
            23  C7a C    14.2727   -4.9500
            24  C1c C    14.9790   -5.3542
            25  C1a C    15.6892   -4.9500
            26  C1a C    14.9790   -6.1708
            27  O7a O    14.2727   -4.1333
            28  C1a C    12.4834   -7.4584
            29  C7a C    13.3340   -7.9333
            30  C1a C    14.0550   -8.3343
            31  O7a O    12.6263   -8.3571
BOND        33
            1     8   9 1
            2     8  10 1
            3     8  11 1
            4     9  12 1
            5     9  13 1
            6    10   5 1
            7    10   6 1
            8    11  14 2
            9    11  15 1
            10   12  16 1
            11   12  17 1
            12   13  18 1
            13    6  19 1
            14   18  20 2
            15    5  14 1
            16   16  18 1
            17   17  19 1
            18    6  21 1 #Up
            19   16   4 1 #Down
            20   21   1 1
            21   17  22 1 #Down
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    1   2 1
            26   24  26 1
            27   23  27 2
            28   16  28 1 #Up
            29    4  29 1
            30    6   7 1 #Down
            31   29  30 1
            32    1   3 2
            33   29  31 2


entry: C09533
name: --- - Provincialin
formula: C27H34O10
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        37
            1   C1y C     4.9440  -12.4066
            2   C1y C     4.1543  -12.6169
            3   C1y C     5.3716  -11.7031
            4   C2y C     5.3922  -13.0928
            5   C2x C     3.1095  -12.2755
            6   O7x O     4.1129  -13.4342
            7   O7a O     6.1612  -11.9204
            8   C1x C     5.3750  -10.8824
            9   C7x C     4.8784  -13.7273
            10  C2a C     6.2129  -13.1342
            11  C2y C     2.5302  -11.6962
            12  C7a C     6.8681  -11.5100
            13  C2y C     4.6612  -10.4652
            14  O7x O     5.0922  -14.5204
            15  C1y C     2.5302  -10.8755
            16  C1a C     1.7715  -12.0066
            17  C2c C     7.5750  -11.9169
            18  O7a O     6.8647  -10.6859
            19  C2x C     3.9509  -10.8755
            20  C1a C     4.6647   -9.6445
            21  C1x C     3.2440  -10.4617
            22  O7a O     1.8198  -10.4617
            23  C7a C     1.1095  -10.8652
            24  C1a C     0.4060  -10.4548
            25  O7a O     1.1060  -11.6859
            26  C1b C     8.2889  -11.5035
            27  C2b C     7.5761  -12.7419
            28  C1b C     8.2911  -13.1535
            29  O7a O     9.0039  -11.9151
            30  C7a C     9.7179  -11.5016
            31  C2c C    10.4329  -11.9132
            32  C1b C    11.1468  -11.4998
            33  C2b C    10.4340  -12.7382
            34  C1a C    11.1490  -13.1498
            35  O7a O     9.7168  -10.6766
            36  O1a O    11.8618  -11.9113
            37  O1a O     9.0050  -12.7401
BOND        38
            1     8  13 1
            2     9  14 2
            3    11  15 1
            4    11  16 1
            5    12  17 1
            6    12  18 2
            7    13  19 2
            8    13  20 1
            9    15  21 1
            10   15  22 1 #Up
            11   22  23 1
            12   23  24 1
            13   23  25 2
            14    6   9 1
            15   19  21 1
            16   17  26 1
            17    1   2 1
            18   17  27 2
            19    1   3 1
            20   27  28 1
            21    1   4 1
            22   26  29 1
            23    2   5 1
            24   29  30 1
            25    2   6 1
            26   30  31 1
            27    3   7 1 #Up
            28   31  32 1
            29    3   8 1
            30   31  33 2
            31    4   9 1
            32   33  34 1
            33    4  10 2
            34   30  35 2
            35    5  11 2
            36   32  36 1
            37    7  12 1
            38   28  37 1


entry: C09534
name: --- - Pseudoivalin
formula: C15H20O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C1y C     4.0263  -11.9128
            2   C2y C     4.2175  -11.1062
            3   C1x C     4.5439  -12.5709
            4   C1z C     3.2064  -11.9773
            5   C2y C     4.9718  -10.7509
            6   C1x C     3.5115  -10.6792
            7   C1y C     5.3833  -12.5718
            8   C1x C     2.8867  -11.2150
            9   C1a C     2.8037  -12.6965
            10  O1a O     2.3789  -11.9907
            11  C1x C     5.7217  -11.1113
            12  C1a C     4.9739   -9.9239
            13  C1y C     5.9007  -11.9229
            14  C2y C     5.8395  -13.2633
            15  O7x O     6.6761  -12.2148
            16  C7x C     6.6386  -13.0421
            17  C2a C     5.5492  -14.0356
            18  O7x O     7.2845  -13.5579
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18    6   8 1
            19   11  13 1
            20   15  16 1


entry: C09535
name: --- - Pycnolide
formula: C20H28O6
comment: Sesquiterpene lactones: Seco-germacranolide
kcf:
ATOM        26
            1   C1y C    16.4370  -15.1709
            2   C1y C    15.6004  -15.2044
            3   C1c C    16.9303  -14.5001
            4   C2y C    16.7226  -15.9584
            5   O7x O    15.3735  -16.0075
            6   C2b C    15.0590  -14.5714
            7   O7a O    17.6327  -14.8339
            8   C1b C    16.7134  -13.6987
            9   C7x C    16.0672  -16.4736
            10  C2a C    17.5189  -16.1840
            11  C2c C    14.2783  -14.8476
            12  C7a C    18.3497  -14.4216
            13  C2c C    15.9554  -13.3708
            14  O7x O    16.0987  -17.3027
            15  C1b C    13.6498  -14.2993
            16  C1a C    14.1155  -15.6606
            17  C2c C    19.0644  -14.8417
            18  O7a O    18.3561  -13.5933
            19  C2b C    15.2176  -13.7612
            20  C1a C    15.9615  -12.5444
            21  O1a O    12.8636  -14.5606
            22  C2b C    19.7821  -14.4293
            23  C1a C    19.0580  -15.6699
            24  C1b C    14.5961  -13.2184
            25  O1a O    13.8084  -13.4865
            26  C1a C    19.7853  -13.6002
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 2
            22   17  23 1
            23   19  24 1
            24   24  25 1
            25    5   9 1
            26   22  26 1


entry: C09536
name: --- - Pyrethrosin
formula: C17H22O5
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        22
            1   C1z C     3.1543   -8.5921
            2   C1y C     2.6423   -8.0366
            3   O2x O     3.4016   -7.7801
            4   C1x C     2.9347   -9.5101
            5   C1a C     3.9125   -8.5795
            6   C1x C     1.8028   -8.0341
            7   C1y C     3.4332  -10.1726
            8   C1x C     1.3386   -8.5385
            9   C1y C     2.9552  -10.8415
            10  O7x O     4.2197  -10.4142
            11  C2y C     1.5911   -9.4652
            12  C1y C     2.1818  -10.6489
            13  C2y C     3.4503  -11.5009
            14  C7x C     4.2270  -11.2366
            15  C2x C     2.1812   -9.8057
            16  C1a C     0.6570   -9.8168
            17  O7a O     1.3258  -10.9091
            18  C2a C     3.2035  -12.2916
            19  O7x O     4.9033  -11.7142
            20  C7a C     0.8465  -11.5817
            21  C1a C     0.0248  -11.5172
            22  O7a O     1.2023  -12.3346
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1 #Down
            17   13  18 2
            18   14  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 2
            22    2   3 1
            23   12  15 1
            24   13  14 1


entry: C09537
name: --- - Quadrone
formula: C15H20O3
comment: Sesquiterpene lactones
kcf:
ATOM        18
            1   C1z C     0.0345   -0.4172
            2   C1y C    -0.6862   -0.0483
            3   C1y C     0.0103   -1.1931
            4   C1y C     0.7138   -0.0483
            5   C1x C     0.0241    0.3966
            6   C1y C    -0.6828    0.7621
            7   C1x C    -1.2586   -0.6172
            8   C5x C    -0.8966   -1.3345
            9   C1x C     0.6759   -1.6000
            10  C1x C     0.7172    0.7621
            11  C7x C     1.3793   -0.4552
            12  C1z C    -0.6862    1.5690
            13  C1x C     0.0207    1.1655
            14  O5x O    -1.2621   -2.0586
            15  O7x O     1.3552   -1.2310
            16  O7x O     2.0897   -0.0655
            17  C1a C    -0.2862    2.2690
            18  C1a C    -1.2621    2.1448
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18    6  12 1 #Up
            19    7   8 1
            20   10  13 1
            21   11  15 1


entry: C09538
name: --- - Quing Hau Sau - Artemisinin
formula: C15H22O5
comment: Sesquiterpene lactones
kcf:
ATOM        20
            1   C1z C    26.2734  -18.0016
            2   C1y C    25.0653  -18.6961
            3   C1y C    27.4931  -18.7077
            4   C1y C    26.2793  -16.6127
            5   O2x O    24.6801  -17.8732
            6   O2x O    23.7580  -18.1826
            7   O7x O    25.0712  -20.1084
            8   C1y C    27.4931  -20.1084
            9   C1x C    28.6953  -18.0074
            10  C1y C    27.4931  -15.9123
            11  C1x C    25.5322  -15.5855
            12  O2x O    24.6860  -16.4784
            13  C1z C    23.3437  -16.8460
            14  C7x C    26.2793  -20.8087
            15  C1a C    28.7012  -20.8030
            16  C1x C    28.6953  -16.6127
            17  C1x C    24.1316  -15.6264
            18  C1a C    21.9605  -16.8460
            19  O7x O    26.2850  -22.2035
            20  C1a C    27.4958  -14.4901
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 2
            19    8  14 1
            20   10  16 1
            21   13  12 1 #Down
            22   13  17 1
            23   10  20 1 #Down


entry: C09539
name: --- - Radiatin
formula: C19H24O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        25
            1   C1y C    -0.1034   -0.0793
            2   C1y C     0.6241    0.3241
            3   C1z C    -0.8724    0.2345
            4   O7a O    -0.1069   -0.9034
            5   C1y C     0.7552    1.1448
            6   C1y C     1.3655   -0.0517
            7   C1y C    -1.1000    1.0276
            8   C5x C    -1.5483   -0.2310
            9   C1a C    -0.8793   -0.5862
            10  C7a C     0.3069   -1.6138
            11  C1y C     0.2034    1.7621
            12  O7x O     1.5759    1.2759
            13  C7x C     1.9517    0.5345
            14  C1a C     1.4931   -0.8655
            15  C1y C    -0.6241    1.7069
            16  C2x C    -1.9276    1.0517
            17  C2x C    -2.2034    0.2724
            18  O5x O    -1.5724   -1.0552
            19  C2c C    -0.1034   -2.3276
            20  O7a O     1.1310   -1.6138
            21  O1a O     0.5138    2.5241
            22  O7x O     2.7655    0.4069
            23  C1a C    -1.0276    2.4276
            24  C1a C     0.3103   -3.0414
            25  C2a C    -0.9276   -2.3276
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    8  18 2
            18   10  19 1
            19   10  20 2
            20   11  21 1 #Up
            21   13  22 2
            22   15  23 1 #Down
            23   19  24 1
            24   19  25 2
            25   11  15 1
            26   12  13 1
            27   16  17 2


entry: C09540
name: --- - Ridentin
formula: C15H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        19
            1   C1y C     6.0092  -12.2678
            2   C1y C     5.3138  -12.7141
            3   C2y C     6.6476  -12.7891
            4   C1x C     5.8034  -11.4682
            5   O7x O     5.5263  -13.5099
            6   C2x C     4.6812  -12.1842
            7   C7x C     6.3505  -13.5576
            8   C2a C     7.4462  -12.5785
            9   C1x C     4.9840  -11.4196
            10  C2y C     3.8929  -12.4226
            11  O7x O     6.7987  -14.2502
            12  C2y C     4.5703  -10.7004
            13  C1y C     3.2103  -11.9547
            14  C1a C     3.7659  -13.2350
            15  C1y C     3.7599  -10.5705
            16  C2a C     5.0411  -10.0197
            17  C1x C     3.1510  -11.1290
            18  O1a O     2.4930  -12.3656
            19  O1a O     3.5215   -9.7822
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1 #Up
            19    5   7 1
            20   15  17 1


entry: C09541
name: --- - Isoboldine - 6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy- - (+)-Isoboldine
formula: C19H21NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        24
            1   C8y C     0.5931    0.7207
            2   C8y C    -0.1172    0.3069
            3   C1y C     1.3069    0.3034
            4   C8y C     0.5966    1.5483
            5   C8y C    -0.1138   -0.5207
            6   C8y C    -0.8345    0.7207
            7   C1x C     1.3069   -0.5207
            8   N1y N     2.0310    0.7138
            9   C8x C    -0.1138    1.9621
            10  C1x C     1.3172    1.9586
            11  C8y C     0.5897   -0.9276
            12  C8x C    -0.8241   -0.9241
            13  C8y C    -0.8345    1.5483
            14  O1a O    -1.5517    0.3034
            15  C1x C     2.0345    1.5414
            16  C1a C     2.7448    0.3000
            17  C8x C     0.5897   -1.7483
            18  C8y C    -0.8276   -1.7448
            19  O2a O    -1.5552    1.9621
            20  C8y C    -0.1172   -2.1586
            21  O2a O    -1.5483   -2.1586
            22  C1a C    -2.2759    1.5517
            23  O1a O    -0.1241   -2.9862
            24  C1a C    -2.2655   -1.7448
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   12  18 2
            18   13  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24    7  11 1
            25    9  13 1
            26   10  15 1
            27   18  20 1


entry: C09542
name: --- - Salonitenolide
formula: C15H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        19
            1   C1y C     5.6496  -12.4846
            2   C1y C     4.8106  -12.5003
            3   C2y C     5.9246  -13.2731
            4   C1y C     6.1552  -11.8177
            5   C2x C     4.2779  -11.8611
            6   O7x O     4.5706  -13.3006
            7   C7x C     5.2547  -13.7826
            8   C2a C     6.7172  -13.5168
            9   C1x C     5.9514  -11.0087
            10  O1a O     6.9657  -11.9883
            11  C2y C     3.4560  -11.9582
            12  O7x O     5.2726  -14.6110
            13  C2y C     5.1922  -10.6690
            14  C1x C     3.1144  -11.2031
            15  C1b C     3.0505  -12.6756
            16  C2x C     4.4474  -11.0525
            17  C1a C     5.1743   -9.8406
            18  C1x C     3.7270  -10.6409
            19  O1a O     3.4242  -13.3120
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19    6   7 1
            20   16  18 1


entry: C09543
name: --- - Isochondrodendrine
formula: C36H38N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        44
            1   C8y C     9.1607   -6.9723
            2   C8y C     9.5759   -7.6924
            3   C1y C     9.5759   -6.2598
            4   C8y C     8.3336   -6.9723
            5   C8y C     9.1607   -8.4083
            6   O2x O     9.9697   -8.3359
            7   C1x C     9.9876   -5.5293
            8   N1y N     9.1607   -5.5362
            9   C8x C     7.9108   -7.6924
            10  C1x C     7.9108   -6.2598
            11  C8y C     8.3336   -8.4083
            12  O1a O     9.5759   -9.1284
            13  C8y C    10.7967   -8.3462
            14  C8y C    10.8181   -5.5259
            15  C1x C     8.3336   -5.5362
            16  O2a O     7.9108   -9.1284
            17  C8x C    11.2085   -9.0656
            18  C8x C    11.2264   -7.6331
            19  C8x C    11.2230   -4.8065
            20  C8x C    11.2299   -6.2460
            21  C1a C     8.3336   -9.8478
            22  C8x C    12.0355   -9.0725
            23  C8x C    12.0569   -7.6441
            24  C8x C    12.0534   -4.8030
            25  C8x C    12.0603   -6.2391
            26  C8y C    12.4583   -8.3600
            27  O1a O    13.7178   -4.7927
            28  C8y C    12.4686   -5.5121
            29  C1x C    13.2888   -8.3669
            30  C8y C    14.1296   -5.5086
            31  O2x O    13.2991   -5.5086
            32  C1y C    13.7109   -7.6579
            33  C8y C    13.7178   -6.2253
            34  C8y C    14.9531   -5.5121
            35  C8y C    14.1262   -6.9378
            36  N1y N    14.1193   -8.3704
            37  C8x C    15.3684   -6.2322
            38  O2a O    15.3753   -4.7996
            39  C8y C    14.9497   -6.9413
            40  C1x C    14.9462   -8.3738
            41  C1a C    14.9600   -4.0725
            42  C1x C    15.3615   -7.6613
            43  C1a C     9.1542   -4.6917
            44  C1a C    14.1125   -9.2083
BOND        50
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   11  16 1
            15   13  17 1
            16   13  18 2
            17   14  19 1
            18   14  20 2
            19   16  21 1
            20   17  22 2
            21   18  23 1
            22   19  24 2
            23   20  25 1
            24   22  26 1
            25   24  28 1
            26   26  29 1
            27   27  30 1
            28   28  31 1
            29   29  32 1
            30   30  33 2
            31   30  34 1
            32   32  35 1
            33   32  36 1
            34   34  37 2
            35   34  38 1
            36   35  39 2
            37   36  40 1
            38   38  41 1
            39   39  42 1
            40    9  11 2
            41   10  15 1
            42   23  26 2
            43   25  28 2
            44   33  35 1
            45   37  39 1
            46   40  42 1
            47    8  43 1
            48    1   2 1
            49   36  44 1
            50   33  31 1


entry: C09544
name: --- - Santamarin
formula: C15H20O3
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1y C     4.3694  -12.2167
            2   C1y C     5.0556  -12.6236
            3   C1z C     4.3728  -11.4133
            4   C2y C     3.6797  -12.6167
            5   C1y C     5.7522  -12.2236
            6   O7x O     5.0556  -13.4236
            7   C1x C     5.0659  -11.0167
            8   C1y C     3.6797  -11.0132
            9   C1a C     4.3659  -10.6132
            10  C2x C     2.9866  -12.2167
            11  C1a C     3.6832  -13.4167
            12  C1x C     5.7591  -11.4201
            13  C2y C     6.4418  -12.6236
            14  C7x C     6.4418  -13.4236
            15  C1x C     2.9866  -11.4133
            16  O1a O     3.6832  -10.2132
            17  C2a C     7.1384  -12.2236
            18  O7x O     7.0108  -13.9891
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   13  17 2
            17   14  18 2
            18    7  12 1
            19   10  15 1
            20   13  14 1


entry: C09545
name: --- - beta-Santonin
formula: C15H18O3
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1y C     5.1641  -12.4148
            2   C2y C     4.4786  -12.0113
            3   C1y C     5.8572  -12.0148
            4   O7x O     5.1641  -13.2107
            5   C1z C     4.4820  -11.2155
            6   C2y C     3.7965  -12.4113
            7   C1x C     5.8641  -11.2224
            8   C1y C     6.5461  -12.4148
            9   C7x C     6.5461  -13.2107
            10  C1x C     5.1745  -10.8232
            11  C2x C     3.7965  -10.8197
            12  C1a C     4.4751  -10.4197
            13  C5x C     3.1042  -12.0113
            14  C1a C     3.7965  -13.2072
            15  C1a C     7.2350  -12.0182
            16  O7x O     7.1074  -13.7754
            17  C2x C     3.1042  -11.2155
            18  O5x O     2.4152  -12.4113
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    8  15 1 #Up
            15    9  16 2
            16   11  17 2
            17   13  18 2
            18    7  10 1
            19    8   9 1
            20   13  17 1


entry: C09546
name: --- - Isococculidine - Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-
formula: C18H23NO2
comment: Isoquinoline Alkaloids: Erythrina
kcf:
ATOM        21
            1   C1z C     9.6489  -12.9415
            2   C8y C    10.2558  -13.7967
            3   N1y N    10.2558  -12.4208
            4   C1y C     8.9696  -12.5277
            5   C1x C     8.9558  -13.9001
            6   C8y C    11.0593  -13.7967
            7   C8x C     9.8558  -14.4932
            8   C1x C     9.9455  -11.6863
            9   C1x C    11.0489  -12.4174
            10  C1x C     9.1489  -11.7553
            11  C2x C     8.1731  -12.5242
            12  C1y C     8.1627  -13.9036
            13  C1x C    11.4524  -13.1070
            14  C8x C    11.4627  -14.4932
            15  C8y C    10.2558  -15.1863
            16  C2x C     7.7696  -13.2105
            17  O2a O     7.7627  -14.5932
            18  C8x C    11.0593  -15.1898
            19  O2a O     9.8593  -15.8760
            20  C1a C     9.0343  -15.8776
            21  C1a C     6.9377  -14.5915
BOND        24
            1     1   4 1
            2     1   5 1
            3     2   6 2
            4     2   7 1
            5     3   8 1
            6     3   9 1
            7     4  10 1
            8     4  11 1
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    7  15 2
            13   11  16 2
            14   12  17 1 #Up
            15   14  18 2
            16   15  19 1
            17    8  10 1
            18    9  13 1
            19   12  16 1
            20   15  18 1
            21    1   2 1 #Down
            22   19  20 1
            23   17  21 1
            24    1   3 1 #Up


entry: C09547
name: --- - Saupirin
formula: C19H22O6
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        25
            1   C1y C     8.6531   -8.1827
            2   C1y C     8.1341   -7.5394
            3   C1y C     9.4851   -8.1822
            4   O7x O     8.3959   -8.9743
            5   C1y C     8.3166   -6.7361
            6   C2y C     7.3104   -7.6153
            7   C1y C     9.9962   -7.5316
            8   C2y C     9.7387   -8.9736
            9   C7x C     9.0663   -9.4613
            10  C2y C     9.0630   -6.3749
            11  C1x C     7.6048   -6.3126
            12  C1y C     6.9865   -6.8561
            13  C2a C     6.8889   -8.3243
            14  C1x C     9.8095   -6.7262
            15  O7a O    10.8252   -7.9552
            16  O7x O     9.0677  -10.2856
            17  C2a C     9.0587   -5.5486
            18  O1a O     6.1813   -6.6766
            19  C7a C    11.5395   -7.5416
            20  C2c C    12.2539   -7.9541
            21  C1b C    12.9684   -7.5416
            22  O1a O    13.6829   -7.9541
            23  O7a O    11.5395   -6.7166
            24  C2a C    12.2539   -8.7791
            25  C2a C    10.5227   -9.2305
BOND        27
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 2
            7     7  14 1
            8     7  15 1 #Either
            9     9  16 2
            10   10  17 2
            11   12  18 1 #Either
            12    8   9 1
            13   10  14 1
            14   11  12 1
            15   15  19 1
            16    1   2 1
            17   19  20 1
            18    1   3 1
            19   20  21 1
            20    1   4 1
            21   21  22 1
            22    2   5 1
            23   19  23 2
            24    2   6 1
            25   20  24 2
            26    8  25 2
            27    3   7 1


entry: C09548
name: --- - Scorpioidin
formula: C16H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        20
            1   C1y C    16.2503  -14.2231
            2   C1y C    16.7567  -13.5623
            3   C2y C    16.7168  -14.9099
            4   C1x C    15.4165  -14.2211
            5   O7x O    17.5427  -13.8422
            6   C1x C    16.5694  -12.7546
            7   C7x C    17.5176  -14.6742
            8   C2a C    16.4382  -15.6807
            9   C2x C    14.8954  -13.5777
            10  C2y C    15.8196  -12.4082
            11  O7x O    18.1678  -15.1779
            12  C2y C    14.0783  -13.6542
            13  C2x C    15.0761  -12.7756
            14  C1a C    15.8117  -11.5843
            15  C1x C    13.7519  -12.9033
            16  C7a C    13.6640  -14.3629
            17  C1x C    14.3645  -12.3595
            18  O7a O    14.0647  -15.0783
            19  O7a O    12.8415  -14.3555
            20  C1a C    14.8843  -15.0839
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 2
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 2
            19   18  20 1
            20    5   7 1
            21   15  17 1


entry: C09549
name: --- - Isocorydine
formula: C20H23NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        25
            1   C8y C     0.0310    0.1793
            2   C8y C     0.7414    0.5897
            3   C8y C     0.0345   -0.6448
            4   C8y C    -0.6862    0.5897
            5   C1y C     1.4552    0.1793
            6   C8y C     0.7448    1.4172
            7   C8y C     0.7379   -1.0586
            8   C8y C    -0.6793   -1.0552
            9   C8y C    -0.6862    1.4172
            10  O2a O    -1.4034    0.1759
            11  C1x C     1.4552   -0.6448
            12  N1y N     2.1793    0.5828
            13  C8x C     0.0310    1.8345
            14  C1x C     1.4655    1.8310
            15  C8x C     0.7379   -1.8793
            16  C8y C    -0.6793   -1.8759
            17  O1a O    -1.4000   -0.6345
            18  O2a O    -1.4069    1.8345
            19  C1a C    -2.1241    0.5897
            20  C1x C     2.1828    1.4138
            21  C1a C     2.8931    0.1724
            22  C8x C     0.0310   -2.2862
            23  O2a O    -1.4000   -2.2862
            24  C1a C    -2.1276    1.4241
            25  C1a C    -2.1172   -1.8724
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    8  17 1
            17    9  18 1
            18   10  19 1
            19   12  20 1
            20   12  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1
            24   23  25 1
            25    7  11 1
            26    9  13 1
            27   14  20 1
            28   16  22 1


entry: C09550
name: --- - Isothebaine
formula: C19H21NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        23
            1   C8y C     0.5897    0.4828
            2   C8y C    -0.1207    0.0690
            3   C1y C     1.3035    0.0655
            4   C8y C     0.5931    1.3103
            5   C8y C    -0.1207   -0.7552
            6   C8y C    -0.8414    0.4828
            7   C1x C     1.3000   -0.7586
            8   N1y N     2.0241    0.4759
            9   C8x C    -0.1207    1.7241
            10  C1x C     1.3103    1.7207
            11  C8y C     0.5862   -1.1655
            12  C8y C    -0.8310   -1.1621
            13  C8y C    -0.8414    1.3103
            14  O1a O    -1.5586    0.0655
            15  C1x C     2.0276    1.3035
            16  C1a C     2.7379    0.0621
            17  C8x C     0.5828   -1.9862
            18  C8x C    -0.8310   -1.9828
            19  O2a O    -1.5517   -0.7483
            20  O2a O    -1.5621    1.7241
            21  C8x C    -0.1241   -2.3966
            22  C1a C    -2.2724   -1.1552
            23  C1a C    -2.2828    1.3138
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   17  21 2
            21   19  22 1
            22   20  23 1
            23    7  11 1
            24    9  13 1
            25   10  15 1
            26   18  21 1


entry: C09551
name: --- - Spicatin
formula: C27H32O10
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        37
            1   C1z C     2.1502  -10.9702
            2   C1y C     1.4055  -11.3377
            3   C1x C     2.9008  -11.3230
            4   C1x C     2.1644  -10.1447
            5   O2x O     2.8728  -10.5727
            6   C1y C     1.2260  -12.1423
            7   C1y C     0.6918  -10.9186
            8   C1y C     3.0896  -12.1277
            9   C1y C     1.7443  -12.7936
            10  C2y C     0.4059  -12.2246
            11  C2x C     0.0733  -11.4691
            12  O7a O     0.6096  -10.0985
            13  C1y C     2.5783  -12.7807
            14  O7a O     3.8943  -12.3073
            15  O7x O     1.4974  -13.5892
            16  C1a C    -0.0115  -12.9354
            17  C7a C    -0.2116  -10.0707
            18  C2y C     2.8460  -13.5691
            19  C7a C     4.6139  -11.9081
            20  C7x C     2.1779  -14.0689
            21  C1a C    -0.6042   -9.3470
            22  O7a O    -0.6485  -10.7736
            23  C2a C     3.6339  -13.8154
            24  O7x O     2.1885  -14.8934
            25  C2c C     5.3212  -12.3328
            26  C1b C     6.0426  -11.9327
            27  O7a O     6.7499  -12.3574
            28  C7a C     7.4714  -11.9572
            29  C2c C     8.1786  -12.3820
            30  C1b C     8.9001  -11.9818
            31  O7a O     4.6281  -11.0832
            32  C2b C     5.3070  -13.1577
            33  O7a O     7.4855  -11.1324
            34  C2b C     8.1645  -13.2068
            35  O1a O     9.6074  -12.4065
            36  C1a C     6.0143  -13.5824
            37  C1a C     8.8718  -13.6314
BOND        40
            1     9  15 1
            2    10  16 1
            3    12  17 1
            4    13  18 1
            5    14  19 1
            6    15  20 1
            7    17  21 1
            8    17  22 2
            9    18  23 2
            10   20  24 2
            11    4   5 1
            12    9  13 1
            13   10  11 2
            14   18  20 1
            15   19  25 1
            16    1   2 1
            17   25  26 1
            18    1   3 1
            19   26  27 1
            20    1   4 1 #Up
            21   27  28 1
            22    1   5 1 #Down
            23   28  29 1
            24    2   6 1
            25   29  30 1
            26    2   7 1
            27   19  31 2
            28    3   8 1
            29   25  32 2
            30    6   9 1
            31   28  33 2
            32    6  10 1
            33   29  34 2
            34    7  11 1
            35   30  35 1
            36    7  12 1 #Up
            37    8  13 1
            38   32  36 1
            39    8  14 1 #Up
            40   34  37 1


entry: C09552
name: --- - Stramonin B
formula: C15H18O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C     5.9859  -13.2837
            2   C1y C     5.7198  -12.4977
            3   C7x C     5.3209  -13.7808
            4   C1x C     6.8069  -13.3244
            5   O2x O     6.3584  -14.0199
            6   C1y C     4.8879  -12.5117
            7   C1x C     6.2233  -11.8379
            8   O7x O     4.6442  -13.3034
            9   O7x O     5.3339  -14.6080
            10  C1z C     4.3539  -11.8719
            11  C1x C     6.0278  -11.0318
            12  C1y C     4.5266  -11.0628
            13  C5x C     3.5302  -11.9490
            14  C1a C     3.9034  -12.5580
            15  C1y C     5.2723  -10.6882
            16  C2x C     3.8123  -10.6433
            17  C2x C     3.1986  -11.1942
            18  O5x O     3.1125  -12.6605
            19  C1a C     5.2545   -9.8621
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1 #Up
            19    4   5 1
            20    6   8 1
            21   12  15 1
            22   16  17 2


entry: C09553
name: --- - Jatrorrhizine
formula: C20H20NO4
comment: Isoquinoline Alkaloids: Berberine
kcf:
ATOM        25
            1   C8y C    -0.2552    0.2862
            2   C8y C    -0.9655    0.6966
            3   N5y N     0.4655    0.6931 #+
            4   C8x C    -0.2586   -0.5414
            5   C8y C    -0.9690    1.5241
            6   C8x C    -1.6793    0.2897
            7   C8x C     1.1793    0.2793
            8   C1x C     0.4690    1.5172
            9   C8y C     0.4586   -0.9552
            10  C1x C    -0.2483    1.9379
            11  C8x C    -1.6862    1.9414
            12  C8y C    -2.4035    0.6966
            13  C8y C     1.1759   -0.5483
            14  C8x C     0.4483   -1.7793
            15  C8y C    -2.4035    1.5241
            16  O2a O    -3.1172    0.2828
            17  C8y C     1.8862   -0.9690
            18  C8x C     1.1586   -2.1966
            19  O1a O    -3.1207    1.9414
            20  C1a C    -3.8345    0.6966
            21  C8y C     1.8793   -1.7931
            22  O2a O     2.6034   -0.5586
            23  O2a O     2.5897   -2.2000
            24  C1a C     3.3207   -0.9759
            25  C1a C     3.3069   -1.7828
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  10 1
            26    9  13 2
            27   12  15 2
            28   18  21 1


entry: C09554
name: --- - Tagitinin F
formula: C19H24O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   O7a O     4.5083   -4.6708
            2   C7a C     5.3270   -4.1958
            3   C1c C     6.0289   -4.6000
            4   C1a C     6.7351   -4.1958
            5   C1a C     6.0289   -5.4125
            6   O7a O     5.3270   -3.3833
            7   C1y C     3.0845   -4.6851
            8   C1y C     2.2727   -4.7109
            9   C2y C     3.3552   -5.4506
            10  C2x C     1.6339   -4.3019
            11  O7x O     2.0407   -5.4903
            12  C1x C     3.7511   -3.4465
            13  C7x C     2.7132   -5.9485
            14  C2a C     4.0989   -5.7826
            15  C2y C     1.6071   -3.4868
            16  C1z C     3.3125   -2.7529
            17  O7x O     2.7334   -6.7657
            18  C1z C     1.9954   -2.7718
            19  C1a C     0.8465   -3.1084
            20  O2x O     2.6619   -3.2440
            21  C2x C     3.0499   -1.9780
            22  C1a C     3.9768   -2.2059
            23  C2x C     2.2351   -1.9938
            24  O1a O     1.3982   -2.2067
            25  C1y C     3.7753   -4.2584
BOND        27
            1     3   5 1
            2     2   3 1
            3     2   6 2
            4     1   2 1
            5     7   8 1
            6     7   9 1
            7     8  10 1
            8     8  11 1
            9    25  12 1
            10   25   1 1 #Up
            11    9  13 1
            12    9  14 2
            13   10  15 2
            14   16  12 1 #Up
            15   13  17 2
            16   18  15 1 #Up
            17   15  19 1
            18   16  20 1
            19   16  21 1
            20   16  22 1 #Down
            21   18  23 1
            22   18  24 1 #Down
            23   11  13 1
            24   18  20 1
            25   21  23 2
            26    3   4 1
            27    7  25 1


entry: C09555
name: --- - (-)-Laudanidine
formula: C20H25NO4
comment: Isoquinoline Alkaloids: Benzylisoquinoline
kcf:
ATOM        25
            1   C8y C    16.9513  -13.2826
            2   C1y C    17.6651  -13.7033
            3   C8y C    16.9547  -12.4516
            4   C8x C    16.2375  -13.6999
            5   C1b C    17.6616  -14.5240
            6   N1y N    18.3858  -13.2895
            7   C8x C    16.2375  -12.0413
            8   C1x C    17.6754  -12.0447
            9   C8y C    15.5168  -13.2826
            10  C8y C    18.3789  -14.9309
            11  C1x C    18.3892  -12.4585
            12  C1a C    19.0996  -13.7033
            13  C8y C    15.5168  -12.4516
            14  O2a O    14.8030  -13.6999
            15  C8x C    19.0996  -14.5240
            16  C8x C    18.3754  -15.7620
            17  O2a O    14.8030  -12.0413
            18  C1a C    14.0892  -13.2826
            19  C8y C    19.8168  -14.9413
            20  C8x C    19.0927  -16.1826
            21  C1a C    14.0892  -12.4516
            22  C8y C    19.8134  -15.7689
            23  O1a O    20.5237  -14.5206
            24  O2a O    20.5203  -16.1826
            25  C1a C    21.2375  -15.7620
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   22  24 1
            24   24  25 1
            25    8  11 1
            26    9  13 1
            27   20  22 2


entry: C09556
name: --- - Tamaulipin A
formula: C15H20O3
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        18
            1   C1y C     4.8780  -12.5304
            2   C1y C     5.7081  -12.5274
            3   O7x O     4.6228  -13.3244
            4   C2x C     4.3519  -11.8827
            5   C2y C     5.9683  -13.3148
            6   C1x C     6.2219  -11.8713
            7   C7x C     5.2982  -13.8094
            8   C2y C     3.5294  -11.9523
            9   C2a C     6.7562  -13.5667
            10  C1x C     6.0363  -11.0612
            11  O7x O     5.3045  -14.6334
            12  C1x C     3.2020  -11.1955
            13  C1a C     3.1052  -12.6601
            14  C2y C     5.2834  -10.7068
            15  C1y C     3.8256  -10.6488
            16  C2x C     4.5335  -11.0729
            17  C1a C     5.2818   -9.8815
            18  O1a O     3.7483   -9.8261
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1 #Down
            18    5   7 1
            19   15  16 1


entry: C09557
name: --- - Tenulin
formula: C17H22O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        22
            1   C1y C    16.1943  -15.8768
            2   C1y C    15.3763  -15.8667
            3   C1z C    16.4855  -16.5655
            4   C1y C    16.6968  -15.2321
            5   C1z C    14.8446  -15.2532
            6   O2x O    15.1129  -16.6464
            7   C1z C    15.7692  -17.1334
            8   C7x C    17.4477  -16.3344
            9   C1a C    17.0629  -17.1878
            10  O7x O    17.4736  -15.5098
            11  C1x C    16.5046  -14.4314
            12  C1y C    15.0144  -14.4491
            13  C5x C    14.0221  -15.3326
            14  C1a C    14.4177  -15.9527
            15  C1a C    15.3513  -17.8359
            16  O1a O    16.3419  -17.7153
            17  O7x O    18.0965  -16.8410
            18  C1y C    15.7556  -14.0818
            19  C2x C    14.3037  -14.0341
            20  C2x C    13.6951  -14.5847
            21  O5x O    13.6072  -16.0433
            22  C1a C    15.7442  -13.2593
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Up
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   18  22 1 #Down
            22    6   7 1
            23    8  10 1
            24   12  18 1
            25   19  20 2


entry: C09558
name: --- - Laudanosine
formula: C21H27NO4
comment: Isoquinoline Alkaloids: Benzylisoquinoline
kcf:
ATOM        26
            1   C8y C    16.9516  -12.8663
            2   C1y C    17.6689  -13.2870
            3   C8y C    16.9551  -12.0387
            4   C8x C    16.2413  -13.2835
            5   C1b C    17.6654  -14.1076
            6   N1y N    18.3895  -12.8732
            7   C8x C    16.2413  -11.6249
            8   C1x C    17.6758  -11.6283
            9   C8y C    15.5206  -12.8663
            10  C8y C    18.3826  -14.5180
            11  C1x C    18.3930  -12.0456
            12  C1a C    19.1033  -13.2870
            13  C8y C    15.5206  -12.0387
            14  O2a O    14.8068  -13.2835
            15  C8x C    19.1033  -14.1076
            16  C8x C    18.3792  -15.3456
            17  O2a O    14.8068  -11.6249
            18  C1a C    14.0861  -12.8663
            19  C8y C    19.8206  -14.5249
            20  C8x C    19.0964  -15.7663
            21  C1a C    14.0895  -12.0387
            22  C8y C    19.8171  -15.3525
            23  O2a O    20.5275  -14.1042
            24  O2a O    20.5240  -15.7663
            25  C1a C    21.2447  -14.5180
            26  C1a C    21.2413  -15.3456
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  11 1
            27    9  13 1
            28   20  22 2


entry: C09559
name: --- - Tetraneurin A
formula: C17H22O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        23
            1   C1z C     3.5027  -12.7782
            2   C1z C     3.6673  -11.9744
            3   C1y C     4.0325  -13.4140
            4   C5x C     2.6818  -12.8753
            5   C1a C     3.0650  -13.4725
            6   C1y C     4.4051  -11.5936
            7   C1x C     2.9471  -11.5652
            8   O1a O     3.9086  -11.1779
            9   C1y C     4.8633  -13.3922
            10  O7x O     3.7969  -14.2142
            11  C1x C     2.3379  -12.1240
            12  O5x O     2.2744  -13.5926
            13  C1x C     5.1586  -11.9300
            14  C1b C     4.4330  -10.7613
            15  C2y C     5.1421  -14.1761
            16  C1x C     5.3613  -12.7315
            17  C7x C     4.4836  -14.6837
            18  O7a O     5.1544  -10.3744
            19  C2a C     5.9346  -14.4109
            20  O7x O     4.5062  -15.5068
            21  C7a C     5.8556  -10.8091
            22  C1a C     6.5827  -10.4192
            23  O7a O     5.8298  -11.6337
BOND        25
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1
            5     2   8 1 #Down
            6     3   9 1
            7     3  10 1
            8     4  11 1
            9     4  12 2
            10    6  13 1
            11    6  14 1 #Up
            12    9  15 1
            13    9  16 1
            14   10  17 1
            15   14  18 1
            16   15  19 2
            17   17  20 2
            18    7  11 1
            19   13  16 1
            20   15  17 1
            21   18  21 1
            22    1   2 1
            23   21  22 1
            24    1   3 1
            25   21  23 2


entry: C09560
name: --- - Tetraneurin E
formula: C17H24O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        23
            1   C7a C     2.0125  -12.9417
            2   O7a O     2.8520  -12.4625
            3   C1a C     1.2980  -12.5292
            4   O7a O     2.0125  -13.7667
            5   C1z C     4.0913  -11.6684
            6   C1y C     4.6135  -12.3091
            7   C1z C     4.2667  -10.8623
            8   C1y C     3.2680  -11.7486
            9   C1a C     3.6405  -12.3542
            10  C1y C     5.4446  -12.2995
            11  O7x O     4.3633  -13.1038
            12  C1y C     5.0102  -10.4926
            13  C1x C     3.5526  -10.4426
            14  O1a O     4.2282  -10.0153
            15  C1x C     2.9353  -10.9921
            16  C2y C     5.7088  -13.0857
            17  C1x C     5.9494  -11.6445
            18  C7x C     5.0429  -13.5834
            19  C1x C     5.7614  -10.8419
            20  C1b C     5.0503   -9.6608
            21  C2a C     6.4977  -13.3322
            22  O7x O     5.0514  -14.4097
            23  O1a O     5.7804   -9.2864
BOND        25
            1     1   3 1
            2     1   2 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    7  14 1 #Down
            13    8  15 1
            14    8   2 1 #Up
            15   10  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   12  20 1 #Up
            20   16  21 2
            21   18  22 2
            22   20  23 1
            23   13  15 1
            24   16  18 1
            25   17  19 1


entry: C09561
name: --- - Thapsigargin
formula: C34H50O12
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        46
            1   O7a O    16.9208  -17.9876
            2   C7a C    17.7519  -17.5792
            3   C1b C    18.4581  -17.9876
            4   C1b C    19.1684  -17.5792
            5   O7a O    17.7519  -16.7626
            6   C1y C    14.5486  -17.0029
            7   C2y C    14.4033  -17.8066
            8   C1y C    13.8235  -16.6142
            9   C1z C    15.2694  -16.6099
            10  C1y C    14.9448  -18.4233
            11  C2y C    13.5919  -17.9174
            12  C1y C    13.2354  -17.1822
            13  O7a O    13.7848  -15.7200
            14  C1x C    16.0248  -16.9269
            15  O7a O    15.3550  -15.7905
            16  C1a C    15.9818  -16.2038
            17  C1z C    15.7666  -18.3828
            18  O7x O    14.7244  -19.2184
            19  C1a C    13.2079  -18.6370
            20  O7a O    12.4650  -16.9578
            21  C1y C    16.2426  -17.7177
            22  C7a C    15.3394  -14.9753
            23  C1z C    16.0558  -19.1502
            24  O1a O    16.5821  -18.5532
            25  C7x C    15.4172  -19.6682
            26  C1a C    16.0430  -19.9604
            27  O1a O    16.8450  -19.3671
            28  O7x O    15.4564  -20.4853
            29  C1a C    16.0404  -14.5513
            30  O7a O    14.6246  -14.5801
            31  C7a C    11.5500  -17.4501
            32  C2c C    10.8438  -17.0417
            33  O7a O    11.5500  -18.2667
            34  C7a C    12.9672  -15.2593
            35  O7a O    12.2986  -15.6623
            36  C1b C    12.9756  -14.4435
            37  C1a C    19.8821  -17.9929
            38  C1a C    10.1291  -17.4537
            39  C2b C    10.8444  -16.2167
            40  C1a C    11.5592  -15.8047
            41  C1b C    12.2625  -14.0292
            42  C1b C    11.5500  -14.4417
            43  C1b C    10.8375  -14.0292
            44  C1b C    10.1250  -14.4417
            45  C1b C     9.4125  -14.0292
            46  C1a C     8.6975  -14.4408
BOND        48
            1    21   1 1 #Down
            2    23  26 1 #Up
            3    23  27 1 #Down
            4    25  28 2
            5    11  12 1
            6    17  21 1
            7    23  25 1
            8     2   3 1
            9    22  29 1
            10    1   2 1
            11   22  30 2
            12    3   4 1
            13   31  20 1
            14   31  32 1
            15    2   5 2
            16    6   7 1
            17    6   8 1
            18    6   9 1
            19   31  33 2
            20    7  10 1
            21    7  11 2
            22    8  12 1
            23    8  13 1 #Up
            24    9  14 1
            25    9  15 1 #Up
            26    9  16 1 #Down
            27   10  17 1
            28   10  18 1
            29   34  35 2
            30   34  36 1
            31   34  13 1
            32    4  37 1
            33   32  38 1
            34   11  19 1
            35   32  39 2
            36   12  20 1 #Down
            37   39  40 1
            38   36  41 1
            39   14  21 1
            40   41  42 1
            41   15  22 1
            42   42  43 1
            43   17  23 1
            44   43  44 1
            45   17  24 1 #Up
            46   44  45 1
            47   18  25 1
            48   45  46 1


entry: C09562
name: --- - Tomentosin
formula: C15H20O3
comment: Sesquiterpene lactones: Secoguaianolide
kcf:
ATOM        18
            1   C1y C     0.7345   -0.4793
            2   C1y C     1.0862    0.2724
            3   C2y C     1.3414   -1.0483
            4   C1x C    -0.0793   -0.6621
            5   C1x C     0.7310    1.0172
            6   O7x O     1.9138    0.1690
            7   C7x C     2.0690   -0.6483
            8   C2a C     1.2379   -1.8690
            9   C2x C    -0.7276   -0.1448
            10  C1y C    -0.0793    1.2000
            11  O7x O     2.8172   -1.0000
            12  C2y C    -0.7276    0.6793
            13  C1a C    -0.2655    2.0035
            14  C1b C    -1.4379    1.0931
            15  C1b C    -2.1552    0.6793
            16  C5a C    -2.1552   -0.1448
            17  C1a C    -2.8690   -0.5586
            18  O5a O    -1.4379   -0.5586
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 2
            12   10  13 1 #Up
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    6   7 1
            19   10  12 1


entry: C09563
name: --- - Trilobolide
formula: C27H38O10
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        37
            1   C7a C    12.2708  -13.3625
            2   O7a O    13.1436  -12.9500
            3   C2c C    11.5605  -12.9500
            4   O7a O    12.2708  -14.1834
            5   O7a O    17.5417  -14.2584
            6   C7a C    18.3603  -13.8542
            7   C1c C    19.0706  -14.2625
            8   C1b C    19.7851  -13.8542
            9   C1a C    20.4954  -14.2625
            10  O7a O    18.3603  -13.0334
            11  C1y C    15.4013  -14.5923
            12  C2y C    14.8893  -13.9499
            13  C1z C    16.2286  -14.5924
            14  O7x O    15.1459  -15.3779
            15  C1y C    15.0718  -13.1520
            16  C2y C    14.0722  -14.0277
            17  C1y C    16.7379  -13.9463
            18  C1z C    16.4865  -15.3753
            19  O1a O    17.0202  -14.8450
            20  C7x C    15.8137  -15.8639
            21  C1z C    15.8123  -12.7893
            22  C1x C    14.3639  -12.7302
            23  C1y C    13.7460  -13.2728
            24  C1a C    13.6521  -14.7326
            25  C1x C    16.5555  -13.1439
            26  C1a C    16.4781  -16.1896
            27  O1a O    17.1932  -15.7923
            28  O7x O    15.8140  -16.6835
            29  O7a O    15.8071  -11.9709
            30  C1a C    16.5261  -12.3807
            31  C7a C    15.7819  -11.1494
            32  C1a C    19.0706  -15.0834
            33  C1a C    16.4766  -10.7149
            34  O7a O    15.0578  -10.7629
            35  C1a C    10.8450  -13.3607
            36  C2b C    11.5626  -12.1250
            37  C1a C    12.2781  -11.7143
BOND        39
            1     1   3 1
            2     7   8 1
            3     8   9 1
            4     1   2 1
            5    11  12 1
            6    11  13 1
            7    11  14 1
            8    12  15 1
            9    12  16 2
            10   13  17 1
            11   13  18 1
            12   13  19 1 #Up
            13   14  20 1
            14   15  21 1
            15   15  22 1
            16   16  23 1
            17   16  24 1
            18   17  25 1
            19   17   5 1 #Down
            20   18  26 1 #Up
            21   18  27 1 #Down
            22   20  28 2
            23   21  29 1 #Up
            24   21  30 1 #Down
            25   23   2 1 #Down
            26   29  31 1
            27   18  20 1
            28   21  25 1
            29   22  23 1
            30    6  10 2
            31    7  32 1 #Down
            32   31  33 1
            33    1   4 2
            34   31  34 2
            35    3  35 1
            36    5   6 1
            37    3  36 2
            38    6   7 1
            39   36  37 1


entry: C09564
name: --- - Tulipinolide
formula: C17H22O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        21
            1   C7a C     6.9883  -11.7240
            2   C1a C     7.6992  -12.1378
            3   O7a O     6.9883  -10.8991
            4   O7a O     6.3583  -12.0542
            5   C1y C     5.1173  -12.2774
            6   C1y C     4.2794  -12.2971
            7   C1y C     5.6274  -11.6135
            8   C2y C     5.3952  -13.0668
            9   O7x O     4.0377  -13.0978
            10  C2x C     3.7542  -11.6434
            11  C1x C     5.4345  -10.8056
            12  C7x C     4.7294  -13.5764
            13  C2a C     6.1792  -13.3130
            14  C2y C     2.9382  -11.7298
            15  C2y C     4.6777  -10.4612
            16  O7x O     4.7411  -14.4012
            17  C1x C     2.5934  -10.9759
            18  C1a C     2.5166  -12.4367
            19  C2x C     3.9256  -10.8357
            20  C1a C     4.6601   -9.6328
            21  C1x C     3.2090  -10.4228
BOND        22
            1     4   1 1
            2     1   2 1
            3     1   3 2
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12   10  14 2
            13   11  15 1
            14   12  16 2
            15   14  17 1
            16   14  18 1
            17   15  19 2
            18   15  20 1
            19   17  21 1
            20    9  12 1
            21   19  21 1
            22    7   4 1 #Down


entry: C09565
name: --- - Laurifine
formula: C19H23NO3
comment: Isoquinoline Alkaloids
kcf:
ATOM        23
            1   C8y C    -0.0897    0.1448
            2   C8y C    -0.0897   -0.6828
            3   C8y C     0.6276    0.5517
            4   C8x C    -0.8069    0.5517
            5   C8y C     0.6241   -1.1000
            6   C8x C    -0.8069   -1.0897
            7   C8x C     0.6276    1.3828
            8   C1x C     1.3379    0.1379
            9   C8y C    -0.8069    1.3828
            10  C8x C     0.6172   -1.9241
            11  C1x C     1.3379   -0.6931
            12  C8y C    -0.8103   -1.9138
            13  C8y C    -0.0862    1.7966
            14  C1x C     2.1310    0.3931
            15  O2a O    -1.5241    1.7966
            16  C8x C    -0.1000   -2.3310
            17  C1x C     2.1310   -0.9517
            18  O2a O    -1.5345   -2.3138
            19  O2a O    -0.0931    2.6241
            20  N1x N     2.6207   -0.2793
            21  C1a C    -2.2448    1.3862
            22  C1a C    -2.2448   -1.8966
            23  C1a C    -0.8138    3.0345
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   18  22 1
            22   19  23 1
            23    9  13 1
            24   12  16 1
            25   17  20 1


entry: C09566
name: --- - epi-Tulipinolide
formula: C17H22O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        21
            1   O7a O     6.3095  -12.0152
            2   C7a C     7.0239  -11.6027
            3   C1a C     7.7384  -12.0152
            4   O7a O     7.0239  -10.7777
            5   C1y C     5.1185  -12.2734
            6   C1y C     4.2851  -12.3040
            7   C1y C     5.6157  -11.6071
            8   C2y C     5.4025  -13.0550
            9   O7x O     4.0539  -13.1036
            10  C2x C     3.7514  -11.6614
            11  C1x C     5.4124  -10.8060
            12  C7x C     4.7475  -13.5690
            13  C2a C     6.1896  -13.2867
            14  C2y C     2.9408  -11.7542
            15  C2y C     4.6553  -10.4715
            16  O7x O     4.7699  -14.3894
            17  C1x C     2.5904  -11.0090
            18  C1a C     2.5326  -12.4665
            19  C2x C     3.9123  -10.8515
            20  C1a C     4.6270   -9.6476
            21  C1x C     3.1946  -10.4521
BOND        22
            1     2   4 2
            2     2   3 1
            3     1   2 1
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7   1 1 #Up
            11    8  12 1
            12    8  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21    9  12 1
            22   19  21 1


entry: C09567
name: --- - Liriodenine
formula: C17H9NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        21
            1   C8y C    17.5783  -13.7622
            2   C8y C    18.2990  -13.3484
            3   C8y C    17.5818  -14.5932
            4   C8y C    16.8611  -13.3449
            5   C8y C    19.0128  -13.7656
            6   C8y C    18.3025  -12.5173
            7   C8y C    18.2956  -15.0070
            8   C8x C    16.8680  -15.0036
            9   C8y C    16.8542  -12.5173
            10  O2x O    16.0749  -13.6070
            11  C5x C    19.0094  -14.5932
            12  N5x N    19.7404  -13.3553
            13  C8x C    17.5818  -12.1001
            14  C8x C    19.0232  -12.1036
            15  C8x C    18.2956  -15.8311
            16  C8x C    16.8645  -15.8277
            17  O2x O    16.0645  -12.2656
            18  C1x C    15.5818  -12.9415
            19  O5x O    19.7266  -15.0070
            20  C8x C    19.7439  -12.5208
            21  C8x C    17.5783  -16.2415
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   12  20 1
            20   15  21 2
            21    7  11 1
            22    9  13 1
            23   14  20 2
            24   16  21 1
            25   17  18 1


entry: C09568
name: --- - epi-Tulipinolide diepoxide
formula: C17H22O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        23
            1   O7a O     6.0375  -12.5500
            2   C7a C     6.8561  -12.1375
            3   C1a C     7.5664  -12.5500
            4   O7a O     6.8561  -11.3167
            5   C1y C     3.4576  -12.2157
            6   C1y C     3.9933  -12.8457
            7   C1z C     3.6121  -11.4050
            8   O2x O     2.8298  -11.6838
            9   C1y C     4.8155  -12.8265
            10  O7x O     3.7551  -13.6346
            11  C1x C     4.3495  -11.0227
            12  C1a C     3.0183  -10.8427
            13  C1y C     5.3113  -12.1611
            14  C2y C     5.0893  -13.6040
            15  C7x C     4.4337  -14.1057
            16  C1x C     4.4356  -10.2093
            17  C1x C     5.1002  -11.3620
            18  C2a C     5.8759  -13.8447
            19  O7x O     4.4529  -14.9279
            20  C1y C     5.2383  -10.0389
            21  C1z C     5.6519  -10.7434
            22  O2x O     6.0534  -10.0273
            23  C1a C     6.4787  -10.7146
BOND        26
            1     2   4 2
            2     2   3 1
            3     1   2 1
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 1 #Up
            11    9  13 1
            12    9  14 1
            13   10  15 1
            14   11  16 1
            15   13  17 1
            16   13   1 1 #Up
            17   14  18 2
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1 #Up
            23    7   8 1
            24   14  15 1
            25   20  21 1
            26   21  22 1


entry: C09569
name: --- - Longifolonine
formula: C17H15NO4
comment: Isoquinoline Alkaloids
kcf:
ATOM        22
            1   C8y C    11.8115  -11.4845
            2   C2y C    12.5288  -11.9052
            3   C8y C    11.8150  -10.6569
            4   C8x C    11.1012  -11.9017
            5   C5a C    12.5253  -12.7259
            6   N2x N    13.2460  -11.4914
            7   C8x C    11.1012  -10.2431
            8   C1x C    12.5357  -10.2465
            9   C8y C    10.3805  -11.4845
            10  C8y C    13.2391  -13.1362
            11  O5a O    11.8046  -13.1362
            12  C1x C    13.2495  -10.6603
            13  C8y C    10.3805  -10.6569
            14  O1a O     9.6633  -11.9017
            15  C8x C    13.2357  -13.9638
            16  C8x C    13.9598  -12.7259
            17  O2a O     9.6633  -10.2431
            18  C8x C    13.9495  -14.3845
            19  C8x C    14.6770  -13.1431
            20  C1a C     8.9460  -10.6569
            21  C8y C    14.6702  -13.9707
            22  O1a O    15.3839  -14.3845
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   21  22 1
            22    8  12 1
            23    9  13 1
            24   19  21 1


entry: C09570
name: --- - Tutin
formula: C15H18O6
comment: Sesquiterpene lactones: Tutinolide
kcf:
ATOM        21
            1   C1z C     5.0733  -10.6176
            2   C1z C     4.9051  -11.4147
            3   C1y C     5.8766  -10.5389
            4   C1x C     4.2872  -10.4190
            5   O2x O     4.8602   -9.8349
            6   C1z C     5.6056  -11.8159
            7   C1y C     4.2010  -11.8159
            8   C1a C     4.1975  -11.0092
            9   C1y C     6.2027  -11.2740
            10  O2x O     6.6730  -10.6141
            11  C1y C     5.6056  -12.6262
            12  O1a O     6.3027  -12.2180
            13  C1y C     4.2010  -12.6262
            14  O1a O     3.5004  -11.4147
            15  C1y C     4.9051  -13.0316
            16  C7x C     5.7168  -13.3555
            17  O7x O     4.2155  -13.3555
            18  C2c C     4.9051  -13.8384
            19  O7x O     6.3681  -13.8020
            20  C1a C     4.2010  -14.2370
            21  C2a C     5.6056  -14.2439
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1 #Down
            18   16  19 2
            19   18  20 1
            20   18  21 2
            21    4   5 1
            22    6   9 1
            23    9  10 1
            24   13  15 1
            25   16  17 1


entry: C09571
name: --- - Lophocerine
formula: C15H23NO2
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        18
            1   C8y C    11.4086  -11.4435
            2   C8y C    11.4121  -10.6125
            3   C1y C    12.1259  -11.8608
            4   C8x C    10.6983  -11.8608
            5   C8x C    10.6983  -10.2022
            6   C1x C    12.1328  -10.2056
            7   N1y N    12.8466  -11.4470
            8   C1b C    12.1190  -12.6849
            9   C8y C     9.9776  -11.4435
            10  C8y C     9.9776  -10.6125
            11  C1x C    12.8500  -10.6194
            12  C1a C    13.5569  -11.8642
            13  C1c C    12.8362  -13.0918
            14  O1a O     9.2638  -11.8608
            15  O2a O     9.2638  -10.2022
            16  C1a C    13.5569  -12.6849
            17  C1a C    12.8328  -13.9228
            18  C1a C     8.5465  -10.6125
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18    7  11 1
            19    9  10 1


entry: C09572
name: --- - Ursiniolide A
formula: C22H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        29
            1   C7a C     7.5460  -11.7634
            2   C1z C     8.2556  -12.1772
            3   O7a O     7.5460  -10.9434
            4   C1y C     9.0755  -12.1772
            5   O2x O     8.6625  -11.4676
            6   C1a C     8.2522  -12.9971
            7   C1a C     9.7852  -11.7599
            8   O7a O     6.8042  -12.1750
            9   C1y C     5.5643  -12.3894
            10  C1y C     4.7412  -12.3962
            11  C1y C     6.0677  -11.7391
            12  C2y C     5.8245  -13.1715
            13  C2x C     4.2159  -11.7587
            14  O7x O     4.4931  -13.1832
            15  C1x C     5.8765  -10.9335
            16  C7x C     5.1613  -13.6608
            17  C2a C     6.6083  -13.4139
            18  C2y C     3.3950  -11.8412
            19  C2y C     5.1314  -10.5906
            20  O7x O     5.1698  -14.4809
            21  C1y C     3.0676  -11.0892
            22  C1a C     2.9855  -12.5543
            23  C2x C     4.3906  -10.9555
            24  C1a C     5.1183   -9.7720
            25  C1x C     3.6802  -10.5412
            26  O7a O     2.2810  -10.5613
            27  C7a C     1.5710  -11.0233
            28  C1a C     0.8648  -10.6137
            29  O7a O     1.5710  -11.8432
BOND        31
            1     2   6 1 #Up
            2     4   7 1 #Down
            3     4   5 1
            4     8   1 1
            5     1   2 1
            6     9  10 1
            7     9  11 1
            8     9  12 1
            9    10  13 1
            10   10  14 1
            11   11   8 1 #Up
            12   11  15 1
            13   12  16 1
            14   12  17 2
            15   13  18 2
            16   15  19 1
            17   16  20 2
            18   18  21 1
            19   18  22 1
            20   19  23 2
            21   19  24 1
            22   21  25 1
            23   21  26 1 #Up
            24   14  16 1
            25   23  25 1
            26    1   3 2
            27    2   4 1
            28    2   5 1
            29   26  27 1
            30   27  28 1
            31   27  29 2


entry: C09573
name: --- - Lophophorine
formula: C13H17NO3
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        17
            1   C8y C     0.3966   -0.0862
            2   C8y C    -0.3103   -0.5000
            3   C8y C     0.4000    0.7414
            4   C1y C     1.1138   -0.5034
            5   C8y C    -1.0310   -0.0828
            6   O2x O    -0.4897   -1.3138
            7   C8x C    -0.3103    1.1586
            8   C1x C     1.1207    1.1552
            9   N1y N     1.8345   -0.0931
            10  C1a C     1.1069   -1.3276
            11  C8y C    -1.0310    0.7414
            12  O2x O    -1.6517   -0.6414
            13  C1x C    -1.3172   -1.3966
            14  C1x C     1.8379    0.7379
            15  C1a C     2.5483   -0.5034
            16  O2a O    -1.7483    1.1586
            17  C1a C    -2.4655    0.7483
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 1 #Up
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   16  17 1
            17    7  11 2
            18    9  14 1
            19   12  13 1


entry: C09574
name: --- - Vermeerin
formula: C15H20O4
comment: Sesquiterpene lactones: Seco-pseudoguaianolide
kcf:
ATOM        19
            1   C1y C    16.4444  -15.1488
            2   C1y C    16.7927  -14.3971
            3   C1x C    15.6306  -15.3385
            4   C2y C    17.0513  -15.7143
            5   C1x C    16.4341  -13.6488
            6   O7x O    17.6168  -14.4971
            7   C1z C    14.9754  -14.8212
            8   C7x C    17.7754  -15.3109
            9   C2a C    16.9513  -16.5316
            10  C1y C    15.6237  -13.4730
            11  C1y C    14.9754  -13.9971
            12  C1x C    14.2616  -15.2316
            13  C1a C    14.9720  -15.6454
            14  O7x O    18.5237  -15.6592
            15  C1a C    15.6168  -12.6454
            16  C1x C    14.2616  -13.5833
            17  O7x O    13.5478  -14.8212
            18  C7x C    13.5478  -13.9971
            19  O7x O    12.8306  -13.5833
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    7  13 1 #Up
            13    8  14 2
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20   10  11 1
            21   17  18 1


entry: C09575
name: --- - (+)-Luguine
formula: C19H13NO5
comment: Isoquinoline Alkaloids: Benzophenanthridine
kcf:
ATOM        25
            1   C8y C    16.6076  -11.1688
            2   C8y C    15.8939  -10.7446
            3   C8y C    17.3283  -10.7619
            4   N5x N    16.6042  -11.9963
            5   C8y C    15.1766  -11.1515
            6   C1y C    15.9042   -9.9205
            7   C8y C    17.3352   -9.9412
            8   C8x C    18.0283  -11.1825
            9   C8x C    15.8801  -12.3998
            10  C8y C    15.1628  -11.9791
            11  C8x C    14.4628  -10.7343
            12  C1x C    16.6249   -9.5205
            13  O1a O    15.1870   -9.5067
            14  C8x C    18.0490   -9.5377
            15  C8y C    18.7456  -10.7757
            16  C8y C    14.4525  -12.3998
            17  C8x C    13.7421  -11.1481
            18  C8y C    18.7559   -9.9550
            19  O2x O    19.5214  -11.0481
            20  C8y C    13.7352  -11.9757
            21  O2x O    14.2697  -13.2101
            22  O2x O    19.5421   -9.7205
            23  C1x C    20.0145  -10.3894
            24  O2x O    13.1111  -12.5239
            25  C1x C    13.4421  -13.2894
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14    8  15 2
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25    7  12 1
            26    9  10 1
            27   15  18 1
            28   17  20 1
            29   22  23 1
            30   24  25 1


entry: C09576
name: --- - Vernodalin
formula: C19H20O7
comment: Sesquiterpene lactones: Elemanolide
kcf:
ATOM        26
            1   C1y C    14.0231  -15.4145
            2   C1z C    14.0265  -14.6041
            3   C1y C    14.7197  -15.8255
            4   C2y C    13.3266  -15.8221
            5   C1x C    14.7266  -14.2083
            6   C1x C    13.3266  -14.2048
            7   C2b C    14.0196  -13.7973
            8   C1y C    15.4273  -15.4180
            9   O7x O    14.7197  -16.6324
            10  C7x C    12.6273  -15.4145
            11  C2a C    13.3266  -16.6290
            12  C1y C    15.4307  -14.6110
            13  O7x O    12.6273  -14.6041
            14  C2a C    14.7128  -13.3911
            15  C2y C    16.1204  -15.8255
            16  C7x C    16.1204  -16.6324
            17  O7x O    11.9308  -15.8221
            18  O7a O    16.2988  -14.9228
            19  C2a C    16.7530  -15.4846
            20  O7x O    16.7546  -17.1632
            21  C7a C    16.9989  -14.5194
            22  C2c C    17.6988  -14.9194
            23  O7a O    16.9955  -13.7091
            24  C1b C    18.3878  -14.5125
            25  C2a C    17.6988  -15.7222
            26  O1a O    19.0877  -14.9125
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1 #Down
            18   15  19 2
            19   16  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 2
            25   24  26 1
            26    8  12 1
            27   10  13 1
            28   15  16 1


entry: C09577
name: --- - Vernodalol
formula: C20H24O8
comment: Sesquiterpene lactones: Elemanolide
kcf:
ATOM        28
            1   O7a O     5.8000  -11.4750
            2   C7a C     6.6686  -10.9875
            3   C2c C     7.3706  -11.3917
            4   C1b C     8.0767  -10.9875
            5   O7a O     6.6686  -10.1750
            6   C2a C     7.3706  -12.2083
            7   O1a O     8.7787  -11.3917
            8   C1z C     3.6566  -11.1016
            9   C1y C     3.6531  -11.9201
            10  C1x C     4.3648  -10.6919
            11  C1x C     2.9477  -10.6885
            12  C2b C     3.6497  -10.2865
            13  C1y C     4.3579  -12.3255
            14  C2y C     2.9477  -12.3221
            15  C1y C     5.0703  -11.1085
            16  O7x O     2.2395  -11.1016
            17  C2a C     4.3510   -9.8665
            18  C1y C     5.0668  -11.9270
            19  O1a O     4.3544  -13.1441
            20  C7x C     2.2395  -11.9201
            21  C2a C     2.9512  -13.1406
            22  C2c C     5.7716  -12.3324
            23  O7x O     1.5348  -12.3221
            24  C7a C     5.7611  -13.2039
            25  C2a C     6.4189  -11.9681
            26  O7a O     6.5049  -13.6510
            27  O7a O     5.1053  -13.6539
            28  C1a C     7.3270  -13.2016
BOND        29
            1     2   5 2
            2     2   3 1
            3     3   6 2
            4     1   2 1
            5     4   7 1
            6     3   4 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    8  12 1 #Down
            11    9  13 1
            12    9  14 1
            13   10  15 1
            14   11  16 1
            15   12  17 2
            16   13  18 1
            17   13  19 1 #Down
            18   14  20 1
            19   14  21 2
            20   15   1 1 #Down
            21   18  22 1 #Up
            22   20  23 2
            23   22  24 1
            24   22  25 2
            25   24  26 1
            26   24  27 2
            27   26  28 1
            28   15  18 1
            29   16  20 1


entry: C09578
name: --- - Vernoflexin
formula: C20H24O4
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        24
            1   O7a O    14.8319  -21.6292
            2   C7a C    13.9625  -22.0458
            3   C2b C    13.2522  -21.6334
            4   O7a O    13.9625  -22.8667
            5   C2c C    12.5419  -22.0458
            6   C1a C    11.8316  -21.6334
            7   C1a C    12.5419  -22.8667
            8   C1y C    16.7353  -22.6270
            9   C1y C    17.2477  -23.2753
            10  C1y C    16.9274  -21.8290
            11  C2y C    15.9185  -22.6968
            12  C1y C    18.0736  -23.2781
            13  O7x O    16.9899  -24.0637
            14  C1x C    16.2224  -21.4044
            15  C2y C    17.6713  -21.4769
            16  C1y C    15.5996  -21.9448
            17  C2a C    15.4888  -23.3970
            18  C2y C    18.3272  -24.0735
            19  C1x C    18.5938  -22.6350
            20  C7x C    17.6553  -24.5531
            21  C1x C    18.4148  -21.8319
            22  C2a C    17.6723  -20.6538
            23  C2a C    19.1100  -24.3273
            24  O7x O    17.6515  -25.3743
BOND        26
            1     2   1 1
            2     2   3 1
            3     2   4 2
            4     3   5 2
            5     5   6 1
            6     5   7 1
            7    10  14 1
            8    10  15 1
            9    11  16 1
            10   11  17 2
            11   12  18 1
            12   12  19 1
            13   13  20 1
            14   15  21 1
            15   15  22 2
            16   18  23 2
            17   20  24 2
            18   14  16 1
            19   18  20 1
            20   19  21 1
            21    8   9 1
            22    8  10 1
            23    8  11 1
            24    9  12 1
            25    9  13 1
            26   16   1 1 #Up


entry: C09579
name: --- - Vernoflexuoside
formula: C21H28O8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        29
            1   C1y C     5.8332  -11.7199
            2   C1y C     6.3372  -12.3833
            3   C1y C     6.0361  -10.9227
            4   C2y C     5.0178  -11.7700
            5   C1y C     7.1688  -12.3979
            6   O7x O     6.0672  -13.1691
            7   C1x C     5.3404  -10.4806
            8   C2y C     6.7905  -10.5747
            9   C1y C     4.7122  -11.0081
            10  C2a C     4.5818  -12.4671
            11  C2y C     7.4112  -13.1924
            12  C1x C     7.6975  -11.7544
            13  C7x C     6.7323  -13.6653
            14  C1x C     7.5322  -10.9437
            15  C2a C     6.8069   -9.7525
            16  O2a O     3.9785  -10.5201
            17  C2a C     8.1864  -13.4552
            18  O7x O     6.7159  -14.4874
            19  C1y C     3.2448  -10.9772
            20  O2x O     2.5318  -10.5710
            21  C1y C     3.2448  -11.8005
            22  C1y C     1.8222  -10.9806
            23  C1y C     2.5352  -12.2143
            24  O1a O     3.9580  -12.2109
            25  C1y C     1.8222  -11.8040
            26  C1b C     1.1091  -10.5745
            27  O1a O     2.5352  -13.0378
            28  O1a O     1.1125  -12.2178
            29  O1a O     0.4004  -10.9857
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Up
            16   11  17 2
            17   13  18 2
            18    7   9 1
            19   11  13 1
            20   12  14 1
            21   19  16 1 #Up
            22   19  20 1
            23   19  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 1 #Down
            27   22  25 1
            28   22  26 1 #Up
            29   23  27 1 #Up
            30   25  28 1 #Down
            31   23  25 1
            32   26  29 1


entry: C09580
name: --- - Macoline
formula: C37H41N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C8y C    -0.0862    2.0276
            2   C8y C     0.5931    1.6345
            3   C1y C    -0.7724    1.6379
            4   C8y C    -0.0828    2.8103
            5   O2x O    -0.1966   -0.2586
            6   C8y C     1.2724    2.0276
            7   C1x C    -0.7793    0.8621
            8   N2y N    -1.4379    2.0345 #+
            9   C8x C     0.5931    3.2000
            10  C1x C    -0.7552    3.2034
            11  C8y C     0.5000   -0.6138
            12  C8y C     1.2724    2.8103
            13  O1a O     1.9483    1.6345
            14  C8y C    -2.1138    0.8655
            15  C1x C    -1.4207    2.8103
            16  C1a C    -2.1138    1.6552
            17  C1a C    -2.1138    2.4276
            18  C8x C     0.5379   -1.4000
            19  C8y C     1.1552   -0.1862
            20  O2a O     1.9483    3.2000
            21  C8x C    -1.4414    0.4724
            22  C8x C    -2.7931    0.4793
            23  C8y C     1.2379   -1.7517
            24  C8x C     1.8552   -0.5448
            25  O2a O     1.1172    0.5931
            26  C1a C     2.6138    2.8138
            27  C8x C    -1.4414   -0.3103
            28  C8x C    -2.7966   -0.3069
            29  C1y C     1.2793   -2.5276
            30  C8y C     1.8931   -1.3241
            31  C1a C     1.7724    1.0138
            32  C8y C    -2.1207   -0.7000
            33  C1x C     0.6207   -2.9586
            34  N1y N     1.9724   -2.8793
            35  C1x C     2.5897   -1.6724
            36  O2x O    -2.1207   -1.4621
            37  C8y C    -0.0724   -2.6034
            38  C1x C     2.6207   -2.4448
            39  C1a C     1.9690   -3.6552
            40  C8y C    -0.7724   -1.4448
            41  C8x C    -0.0862   -1.8207
            42  C8x C    -0.7379   -3.0103
            43  C8y C    -1.4414   -1.8517
            44  C8x C    -1.4241   -2.6379
            45  O1a O    -2.2241   -1.8483
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 2
            18   11  19 1
            19   12  20 1
            20   14  21 2
            21   14  22 1
            22   18  23 1
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   21  27 1
            27   22  28 2
            28   23  29 1
            29   23  30 2
            30   25  31 1
            31   27  32 2
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   36  40 1
            40   37  41 2
            41   37  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45    9  12 2
            46   10  15 1
            47   24  30 1
            48   28  32 1
            49   35  38 1
            50   40  41 1
            51   43  44 1


entry: C09581
name: --- - Magnoflorine
formula: C20H24NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        25
            1   C8y C     0.5414    0.5724
            2   C8y C    -0.1690    0.1621
            3   C1y C     1.2552    0.1621
            4   C8y C     0.5448    1.4000
            5   C8y C    -0.1655   -0.6621
            6   C8y C    -0.8897    0.5724
            7   C1x C     1.2517   -0.6621
            8   N2y N     1.9793    0.5655 #+
            9   C8x C    -0.1690    1.8172
            10  C1x C     1.2655    1.8138
            11  C8y C     0.5379   -1.0759
            12  C8y C    -0.8793   -1.0724
            13  C8y C    -0.8897    1.4000
            14  O1a O    -1.6035    0.1586
            15  C1x C     1.9828    1.3966
            16  C1a C     2.6897    0.1552
            17  C1a C     2.6897    0.9897
            18  C8x C     0.5379   -1.8966
            19  C8y C    -0.8793   -1.8931
            20  O1a O    -1.6000   -0.6517
            21  O2a O    -1.6103    1.8172
            22  C8x C    -0.1690   -2.3034
            23  O2a O    -1.6035   -2.2931
            24  C1a C    -2.3310    1.4069
            25  C1a C    -2.3172   -1.8793
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 1
            18   12  19 2
            19   12  20 1
            20   13  21 1
            21   18  22 2
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25    7  11 1
            26    9  13 1
            27   10  15 1
            28   19  22 1


entry: C09582
name: --- - Vernolepin
formula: C15H16O5
comment: Sesquiterpene lactones: Elemanolide
kcf:
ATOM        20
            1   C1y C    -0.5172   -0.1310
            2   C1z C    -0.5138    0.6724
            3   C1y C     0.1759   -0.5345
            4   C2y C    -1.2069   -0.5310
            5   C1x C     0.1828    1.0724
            6   C1x C    -1.2069    1.0759
            7   C2b C    -0.5207    1.4793
            8   C1y C     0.8759   -0.1345
            9   O7x O     0.1759   -1.3379
            10  C7x C    -1.9069   -0.1310
            11  C2a C    -1.2069   -1.3379
            12  C1y C     0.8793    0.6690
            13  O7x O    -1.9069    0.6724
            14  C2a C     0.1690    1.8862
            15  C2y C     1.5724   -0.5345
            16  C7x C     1.5724   -1.3379
            17  O7x O    -2.6034   -0.5310
            18  O1a O     1.5793    1.0655
            19  C2a C     2.2690   -0.1345
            20  O7x O     2.1379   -1.9103
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1 #Down
            18   15  19 2
            19   16  20 2
            20    8  12 1
            21   10  13 1
            22   15  16 1


entry: C09583
name: --- - Vernolide
formula: C19H22O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   O7a O     5.7567  -12.6045
            2   C7a C     6.4627  -12.1962
            3   C2c C     7.1731  -12.6045
            4   C1a C     7.8792  -12.1962
            5   O7a O     6.4627  -11.3795
            6   C2a C     7.1731  -13.4212
            7   C1z C     4.4874  -10.3198
            8   C1y C     3.8708   -9.9078
            9   O2x O     4.5685   -9.5352
            10  C1x C     4.8980  -11.1457
            11  C1y C     3.8671  -10.8130
            12  C1x C     2.8294   -9.9056
            13  C1y C     4.8972  -12.0938
            14  O2x O     4.3221  -11.2907
            15  O1a O     3.2896  -10.6684
            16  C1x C     2.3753  -10.6477
            17  C1y C     4.2095  -12.7080
            18  C1x C     3.5733  -11.7222
            19  C2y C     2.7120  -11.4084
            20  C1y C     3.3860  -12.6993
            21  C2y C     4.4563  -13.4934
            22  C2x C     2.7399  -12.0382
            23  O7x O     3.1265  -13.4791
            24  C7x C     3.7841  -13.9706
            25  C2a C     5.0980  -13.8126
            26  O7x O     3.7733  -14.8016
BOND        29
            1     3   6 2
            2     1   2 1
            3     3   4 1
            4     2   5 2
            5     2   3 1
            6     7   8 1
            7     7   9 1
            8     7  10 1 #Down
            9     7  11 1
            10    8  12 1
            11   10  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   13  17 1
            16   13   1 1 #Down
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   24  26 2
            26    8   9 1
            27   18  19 1
            28   20  22 1
            29   23  24 1


entry: C09584
name: --- - Vernomenin
formula: C15H16O5
comment: Sesquiterpene lactones: Elemanolide
kcf:
ATOM        20
            1   C1z C     4.3686  -11.7641
            2   C1y C     4.3652  -12.5676
            3   C1x C     5.0686  -11.3641
            4   C1x C     3.6721  -11.3607
            5   C2b C     4.3617  -10.9607
            6   C1y C     5.0617  -12.9710
            7   C2y C     3.6721  -12.9676
            8   C1y C     5.7652  -11.7710
            9   O7x O     2.9790  -11.7641
            10  C2a C     5.0602  -10.5139
            11  C1y C     5.7549  -12.5745
            12  O1a O     5.0583  -13.7779
            13  C7x C     2.9790  -12.5676
            14  C2a C     3.6755  -13.7745
            15  O7x O     6.4618  -11.3745
            16  C2y C     7.1445  -12.5848
            17  O7x O     2.2790  -12.9710
            18  C7x C     7.1514  -11.7848
            19  C2a C     7.7100  -13.1572
            20  O7x O     7.8514  -11.3848
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 1
            21    9  13 1
            22   16  18 1


entry: C09585
name: --- - Vernomygdin
formula: C19H24O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   C1y C     4.4289   -9.5720
            2   O2x O     5.1057   -9.2077
            3   C1y C     4.4252  -10.4439
            4   C1x C     3.4250   -9.5698
            5   O2x O     4.8718  -10.9132
            6   O1a O     3.8685  -10.3118
            7   C1x C     2.9792  -10.2911
            8   C1x C     4.1480  -11.3281
            9   C2y C     3.3081  -11.0267
            10  C1z C     5.0321   -9.9698
            11  C1x C     5.4050  -10.8637
            12  C1y C     5.4069  -11.8759
            13  C1y C     4.6907  -12.4179
            14  O7a O     6.2177  -12.4380
            15  C1y C     3.8832  -12.4236
            16  C2y C     4.9545  -13.1810
            17  C2x C     3.3238  -11.8078
            18  O7x O     3.6406  -13.1922
            19  C7x C     4.2961  -13.6652
            20  C2a C     5.6499  -13.5792
            21  O7x O     4.3033  -14.4795
            22  C7a C     6.9103  -12.0417
            23  C1c C     7.6039  -12.4375
            24  C1a C     8.3017  -12.0417
            25  C1a C     7.6039  -13.2375
            26  O7a O     6.9103  -11.2375
BOND        29
            1     4   7 1
            2     5   8 1
            3     7   9 1
            4     1   2 1
            5     8   9 1
            6    10   1 1
            7    10  11 1 #Down
            8    11  12 1
            9    12  13 1
            10   12  14 1 #Down
            11   13  15 1
            12   13  16 1
            13    9  17 2
            14   15  18 1
            15   16  19 1
            16   16  20 2
            17   19  21 2
            18   15  17 1
            19   18  19 1
            20   10   2 1
            21   14  22 1
            22   10   3 1
            23   22  23 1
            24    1   4 1
            25   23  24 1
            26    3   5 1
            27   23  25 1
            28    3   6 1 #Up
            29   22  26 2


entry: C09586
name: --- - Viguiestenin
formula: C21H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        28
            1   O7a O     6.6472  -13.0140
            2   C7a C     7.2950  -12.6140
            3   C1c C     8.0095  -13.0265
            4   C1a C     8.7240  -12.6140
            5   C1a C     8.0095  -13.8515
            6   O7a O     7.2950  -11.7890
            7   C1z C     5.8364  -11.0222
            8   C1y C     5.1104  -10.6230
            9   O2x O     5.8167  -10.1918
            10  C1x C     6.0578  -11.8211
            11  C1a C     6.5445  -10.5940
            12  C1x C     4.2794  -10.6349
            13  C1y C     5.8558  -12.6226
            14  C1y C     3.5629  -11.0560
            15  C1y C     5.1346  -13.0425
            16  C2y C     3.3686  -11.8369
            17  O7a O     2.9024  -10.5578
            18  C1y C     4.3125  -13.0491
            19  C2y C     5.3922  -13.8279
            20  C2x C     3.5889  -12.6405
            21  C1a C     2.5390  -11.8441
            22  C7a C     2.8905   -9.7269
            23  O7x O     4.0567  -13.8344
            24  C7x C     4.7268  -14.3149
            25  C2a C     6.1834  -14.0802
            26  C1a C     2.1716   -9.3195
            27  O7a O     3.6052   -9.3028
            28  O7x O     4.7310  -15.1464
BOND        30
            1     3   4 1
            2     3   5 1
            3     2   3 1
            4     2   6 2
            5     1   2 1
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     7  11 1 #Up
            10    8  12 1
            11   10  13 1
            12   12  14 1
            13   13  15 1
            14   13   1 1 #Up
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 2
            25   22  26 1
            26   22  27 2
            27   24  28 2
            28    8   9 1
            29   18  20 1
            30   23  24 1


entry: C09587
name: --- - Viscidulin B
formula: C17H22O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        22
            1   C1y C    15.2696  -14.1149
            2   C1z C    14.4523  -14.1833
            3   C1y C    15.7851  -14.7703
            4   C1y C    15.4602  -13.3083
            5   C1y C    14.1302  -13.4268
            6   O2x O    13.6351  -14.0907
            7   C1a C    14.0222  -14.8863
            8   C1y C    16.6201  -14.7729
            9   O7x O    15.5241  -15.5668
            10  C1x C    14.7508  -12.8823
            11  C2y C    16.2150  -12.9489
            12  C1y C    17.1437  -14.1219
            13  C1y C    16.8789  -15.5678
            14  C7x C    16.2004  -16.0614
            15  C1x C    16.9635  -13.3100
            16  C2a C    16.2153  -12.1246
            17  O7a O    17.9007  -14.4723
            18  O7x O    16.2001  -16.8858
            19  C7a C    18.6015  -14.0492
            20  O7a O    18.5867  -13.2243
            21  C1a C    19.3217  -14.4497
            22  C1a C    17.6637  -15.8223
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Either
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1 #Down
            17   14  18 2
            18   17  19 1
            19   19  20 2
            20   19  21 1
            21    5   6 1
            22    5  10 1
            23   12  15 1
            24   13  14 1
            25   13  22 1 #Down


entry: C09588
name: --- - Mecambrine
formula: C18H17NO3
comment: Isoquinoline Alkaloids: Proaporphine
kcf:
ATOM        22
            1   C1z C     7.8790   -8.8167
            2   C8y C     7.6169   -8.0305
            3   C1x C     8.7066   -8.8167
            4   C2x C     7.0480   -8.8133
            5   C2x C     8.2859   -9.5374
            6   C8y C     8.2893   -7.5408
            7   C8y C     6.8100   -7.6167
            8   C1y C     8.9652   -8.0305
            9   C2x C     6.6273   -9.5305
            10  C2x C     7.8721  -10.2546
            11  C8y C     8.2480   -6.7891
            12  C8y C     6.8135   -6.7891
            13  O2x O     6.0238   -7.8684
            14  N1y N     9.6824   -7.6236
            15  C5x C     7.0411  -10.2512
            16  C8x C     7.5307   -6.3719
            17  C1x C     8.9686   -6.3753
            18  O2x O     6.0307   -6.5270
            19  C1x C     5.5445   -7.1960
            20  C1x C     9.6859   -6.7926
            21  C1a C    10.3928   -8.0339
            22  O5x O     6.6204  -10.9615
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   15  22 2
            22    6   8 1
            23   10  15 1
            24   12  16 2
            25   17  20 1
            26   18  19 1


entry: C09589
name: --- - (+)-Mecambroline
formula: C18H17NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        22
            1   C8y C    -0.2310    0.1103
            2   C8y C     0.4862    0.5207
            3   C8y C    -0.2276   -0.7138
            4   C8y C    -0.9483    0.5207
            5   C1y C     1.2000    0.1103
            6   C8y C     0.4897    1.3483
            7   C8y C     0.4828   -1.1276
            8   C8x C    -0.9379   -1.1241
            9   C8y C    -0.9448    1.3483
            10  O2x O    -1.7345    0.2690
            11  C1x C     1.1966   -0.7138
            12  N1y N     1.9207    0.5138
            13  C8x C    -0.2276    1.7655
            14  C1x C     1.2103    1.7621
            15  C8x C     0.4828   -1.9483
            16  C8y C    -0.9414   -1.9448
            17  O2x O    -1.7276    1.6035
            18  C1x C    -2.2138    0.9414
            19  C1x C     1.9276    1.3448
            20  C1a C     2.6345    0.1034
            21  C8x C    -0.2310   -2.3517
            22  O1a O    -1.6655   -2.3448
BOND        26
            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 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   15  21 2
            21   16  22 1
            22    7  11 1
            23    9  13 1
            24   14  19 1
            25   16  21 1
            26   17  18 1


entry: C09590
name: --- - (+)-O-Methylthalicberine - Thalmidine
formula: C38H42N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        46
            1   C8y C     9.2931   -7.3816
            2   C8y C    10.0069   -7.7954
            3   C1y C     8.5862   -7.7919
            4   C8y C     9.2966   -6.5609
            5   C8y C    10.7207   -7.3816
            6   C1x C     8.5828   -8.6092
            7   N1y N     7.8759   -7.3747
            8   C8x C    10.0069   -6.1471
            9   C1x C     8.5931   -6.1436
            10  C8y C    10.7207   -6.5609
            11  O2a O    11.4276   -7.7954
            12  C8y C    10.6000   -9.7092
            13  C8y C     7.8724   -9.0161
            14  C1x C     7.8931   -6.5609
            15  C1a C     7.1621   -7.7747
            16  O2a O    11.4276   -6.1471
            17  C1a C    12.1276   -7.3816
            18  C8y C     9.9103  -10.1540
            19  C8x C    11.3310  -10.0816
            20  C8x C     7.8724   -9.8367
            21  C8x C     7.1621   -8.5988
            22  C1a C    12.1345   -6.5540
            23  C8x C     9.9517  -10.9781
            24  O2a O     9.1828   -9.7816
            25  C8y C    11.3690  -10.9023
            26  C8y C     7.1552  -10.2436
            27  C8x C     6.4517   -9.0092
            28  C8y C    10.6862  -11.3471
            29  C1x C    12.1000  -11.2678
            30  C8y C     6.4483   -9.8333
            31  O2x O     7.1517  -11.0643
            32  C1y C    10.7276  -12.1643
            33  C1x C    12.1345  -12.0850
            34  O2a O     5.7414  -10.2333
            35  C8y C     7.8724  -11.4574
            36  C1x C    10.0345  -12.6161
            37  N1y N    11.4586  -12.5368
            38  C8x C     8.5759  -11.0299
            39  C8x C     7.8897  -12.2781
            40  C8y C     9.3069  -12.2436
            41  C1a C    11.5103  -13.3540
            42  C8x C     9.2931  -11.4230
            43  C8x C     8.6103  -12.6712
            44  O2x O    10.5998   -8.8853
            45  C1a C     9.1412   -8.9577
            46  C1a C     5.7342  -11.0583
BOND        52
            1     1   4 2
            2     2   5 2
            3     3   6 1 #Down
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  13 1
            10    7  14 1
            11    7  15 1
            12   10  16 1
            13   11  17 1
            14   12  18 2
            15   12  19 1
            16   13  20 1
            17   13  21 2
            18   16  22 1
            19   18  23 1
            20   18  24 1
            21   19  25 2
            22   20  26 2
            23   21  27 1
            24   23  28 2
            25   25  29 1
            26   26  30 1
            27   26  31 1
            28   28  32 1
            29   29  33 1
            30   30  34 1
            31   31  35 1
            32   32  36 1 #Up
            33   32  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   37  41 1
            38   38  42 2
            39   39  43 1
            40    8  10 2
            41    9  14 1
            42   25  28 1
            43   27  30 2
            44   33  37 1
            45   40  42 1
            46   40  43 2
            47   12  44 1
            48   44   2 1
            49    1   2 1
            50   24  45 1
            51    1   3 1
            52   34  46 1


entry: C09591
name: --- - Narceine
formula: C23H27NO8
comment: Isoquinoline Alkaloids: Ring-opened isoquinoline
kcf:
ATOM        32
            1   C8y C    -1.0035    0.5414
            2   C8y C    -1.7172    0.1241
            3   C8y C    -1.0035    1.3690
            4   C1b C    -0.2897    0.1276
            5   C8y C    -2.4379    0.5414
            6   O2a O    -1.7207   -0.7034
            7   C8x C    -1.7172    1.7828
            8   C1b C    -0.2897    1.7828
            9   C5a C    -0.2897   -0.6966
            10  C8y C    -2.4379    1.3690
            11  O2x O    -3.2310    0.2828
            12  C1a C    -2.4448   -1.1103
            13  C1b C     0.4241    1.3724
            14  C8y C     0.4241   -1.1069
            15  O5a O    -1.0103   -1.1069
            16  O2x O    -3.2276    1.6276
            17  C1x C    -3.7172    0.9586
            18  N1c N     1.1414    1.7862
            19  C8y C     1.1448   -0.6966
            20  C8x C     0.4207   -1.9345
            21  C1a C     1.8552    1.3759
            22  C1a C     1.1345    2.6138
            23  C8y C     1.8621   -1.1138
            24  C6a C     1.1414    0.1310
            25  C8x C     1.1345   -2.3552
            26  C8y C     1.8552   -1.9414
            27  O2a O     2.5724   -0.7034
            28  O6a O     1.8552    0.5483
            29  O6a O     0.4207    0.5483
            30  O2a O     2.5690   -2.3552
            31  C1a C     3.2897   -1.1138
            32  C1a C     3.2862   -1.9448
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 2
            19   14  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 2
            25   23  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   27  31 1
            31   30  32 1
            32    7  10 1
            33   16  17 1
            34   25  26 1


entry: C09592
name: --- - alpha-Narcotine - Noscapine
formula: C22H23NO7
comment: Isoquinoline Alkaloids: Phthalideisoquinoline
kcf:
ATOM        30
            1   C1y C    26.8283  -16.1596
            2   C8y C    25.8983  -17.2080
            3   C1y C    26.7758  -14.7697
            4   O7x O    28.1172  -16.7179
            5   C8y C    26.6059  -18.4199
            6   C8x C    24.5020  -17.2133
            7   C8y C    25.5646  -14.0593
            8   N1y N    27.9930  -14.0709
            9   C7x C    27.9765  -18.1191
            10  C8y C    25.9243  -19.6962
            11  C8x C    23.8113  -18.4381
            12  C8y C    25.5704  -12.6616
            13  C8y C    24.3649  -14.7638
            14  C1x C    27.9987  -12.6675
            15  C1a C    29.1984  -14.7697
            16  C8y C    24.5211  -19.6422
            17  O2a O    26.6282  -20.8202
            18  C8x C    24.3649  -11.9628
            19  C1x C    26.7875  -11.9687
            20  C8y C    23.1537  -14.0593
            21  O2a O    23.8293  -20.8541
            22  C1a C    25.9344  -22.0403
            23  C8y C    23.1537  -12.6559
            24  O2x O    21.8144  -14.4903
            25  O2x O    21.8201  -12.2190
            26  C1x C    20.9933  -13.3547
            27  C1a C    24.5322  -22.0572
            28  O7x O    29.0171  -19.0456
            29  O2a O    24.3678  -16.1571
            30  C1a C    23.1627  -16.8562
BOND        34
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11    8  15 1
            12   10  16 2
            13   10  17 1
            14   12  18 1
            15   12  19 1
            16   13  20 2
            17   16  21 1
            18   17  22 1
            19   18  23 2
            20   20  24 1
            21   23  25 1
            22   24  26 1
            23    5   9 1
            24   11  16 1
            25   14  19 1
            26   20  23 1
            27   25  26 1
            28   21  27 1
            29    1   2 1
            30    9  28 2
            31    1   3 1
            32   13  29 1
            33    1   4 1
            34   29  30 1


entry: C09593
name: --- - Narcotoline
formula: C21H21NO7
comment: Isoquinoline Alkaloids: Phthalideisoquinoline
kcf:
ATOM        29
            1   C1y C    11.4354  -10.7451
            2   C8y C    10.8847  -11.3659
            3   C1y C    11.4458   -9.9221
            4   O7x O    12.1986  -11.0757
            5   C8y C    11.3037  -12.0835
            6   C8x C    10.0579  -11.3690
            7   C8y C    10.7286   -9.5014
            8   N1y N    12.1665   -9.5083
            9   C7x C    12.1153  -11.9054
            10  C8y C    10.9001  -12.7978
            11  C8x C     9.6489  -12.0943
            12  C8y C    10.7320   -8.6738
            13  C8y C    10.0182   -9.9186
            14  C1x C    12.1699   -8.6773
            15  C1a C    12.8803   -9.9221
            16  C8y C    10.0692  -12.8073
            17  O2a O    11.3169  -13.5048
            18  C8x C    10.0182   -8.2600
            19  C1x C    11.4527   -8.2635
            20  C8y C     9.3010   -9.5014
            21  O2a O     9.6596  -13.5249
            22  C1a C    10.9061  -14.2273
            23  C8y C     9.3010   -8.6704
            24  O2x O     8.5079   -9.7566
            25  O2x O     8.5113   -8.4117
            26  C1x C     8.0217   -9.0842
            27  C1a C    10.0758  -14.2373
            28  O7x O    12.7315  -12.4540
            29  O1a O    10.0199  -10.7436
BOND        33
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 2
            9     7  12 2
            10    7  13 1
            11    8  14 1
            12    8  15 1
            13   10  16 2
            14   10  17 1
            15   12  18 1
            16   12  19 1
            17   13  20 2
            18   16  21 1
            19   17  22 1
            20   18  23 2
            21   20  24 1
            22   23  25 1
            23   24  26 1
            24    5   9 1
            25   11  16 1
            26   14  19 1
            27   20  23 1
            28   25  26 1
            29   21  27 1
            30    1   2 1
            31    9  28 2
            32    1   3 1
            33   13  29 1


entry: C09594
name: --- - Neopine
formula: C18H21NO3
comment: Isoquinoline Alkaloids: Morphinan
kcf:
ATOM        22
            1   C1z C     6.7576  -11.1116
            2   C8y C     6.7576  -10.3199
            3   C2y C     7.4397  -11.5109
            4   C1y C     6.0728  -11.5005
            5   C1x C     7.4397  -10.7055
            6   C8y C     6.0728   -9.9276
            7   C8y C     7.4431   -9.9276
            8   C1y C     8.1210  -11.1151
            9   C2x C     7.4328  -12.2957
            10  O2x O     5.5042  -10.6922
            11  C1y C     6.0694  -12.2853
            12  C1x C     8.7996  -10.7193
            13  C8y C     6.0728   -9.1359
            14  C1x C     8.1245  -10.3234
            15  C8x C     7.4431   -9.1359
            16  N1y N     8.8099  -11.5178
            17  C1x C     6.7473  -12.6846
            18  O1a O     5.3811  -12.6777
            19  C8x C     6.7576   -8.7401
            20  O2a O     5.3880   -8.7401
            21  C1a C     9.4878  -11.1116
            22  C1a C     4.7026   -9.1324
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   13  19 1
            19   13  20 1
            20   16  21 1
            21   20  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 1
            25   12  16 1
            26   15  19 2


entry: C09595
name: --- - Nitidine
formula: C21H18NO4
comment: Isoquinoline Alkaloids: Benzophenanthridine
kcf:
ATOM        26
            1   C8y C    16.2427  -10.1617
            2   C8y C    16.9634  -10.5859
            3   C8y C    15.5220  -10.5686
            4   C8x C    16.2530   -9.3342
            5   C8y C    17.6875  -10.1790
            6   N5y N    16.9599  -11.4169 #+
            7   C8y C    15.5082  -11.3997
            8   C8x C    14.8047  -10.1514
            9   C8x C    16.9806   -8.9307
            10  C8y C    17.6944   -9.3548
            11  C8x C    18.3910  -10.5997
            12  C8x C    16.2289  -11.8273
            13  C1a C    17.6737  -11.8342
            14  C8x C    14.7910  -11.8273
            15  C8y C    14.0806  -10.5652
            16  C8x C    18.4116   -8.9480
            17  C8y C    19.1082  -10.1928
            18  C8y C    14.0737  -11.3962
            19  O2a O    13.3668  -10.1480
            20  C8y C    19.1185   -9.3686
            21  O2x O    19.8875  -10.4652
            22  O2a O    13.3496  -11.7997
            23  C1a C    12.6496  -10.5514
            24  O2x O    19.9082   -9.1307
            25  C1x C    20.3841   -9.8031
            26  C1a C    12.6392  -11.3755
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26    7  12 1
            27    9  10 1
            28   15  18 1
            29   17  20 1
            30   24  25 1


entry: C09596
name: --- - Obaberine
formula: C38H42N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        46
            1   C8y C    -0.1414    2.1034
            2   C8y C     0.5379    1.7069
            3   C8y C    -0.1379    2.8897
            4   C1y C    -0.8310    1.7069
            5   C8y C     1.2207    2.1034
            6   O2x O    -0.2483   -0.1931
            7   C8x C     0.5379    3.2828
            8   C1x C    -0.8138    3.2862
            9   C1x C    -0.8345    0.9310
            10  N1y N    -1.5000    2.1103
            11  C8y C     1.2207    2.8897
            12  O2a O     1.9000    1.7069
            13  C8y C     0.4448   -0.5483
            14  C1x C    -1.4828    2.8897
            15  C8y C    -2.1793    0.9379
            16  C1a C    -2.1793    1.7276
            17  O2a O     1.9000    3.2828
            18  C1a C     2.5724    2.1034
            19  C8x C     0.4862   -1.3379
            20  C8y C     1.1069   -0.1241
            21  C8x C    -1.5035    0.5379
            22  C8x C    -2.8621    0.5448
            23  C1a C     2.5724    2.8966
            24  C8y C     1.1862   -1.6897
            25  C8x C     1.8103   -0.4828
            26  O2a O     1.0690    0.6621
            27  C8x C    -1.5035   -0.2414
            28  C8x C    -2.8655   -0.2414
            29  C8y C     1.8483   -1.2655
            30  C1y C     1.2276   -2.4759
            31  C1a C     1.7276    1.0862
            32  C8y C    -2.1862   -0.6345
            33  C1x C     2.5448   -1.6103
            34  C1x C     0.5690   -2.9069
            35  N1y N     1.9276   -2.8276
            36  O2x O    -2.1862   -1.4034
            37  C1x C     2.5793   -2.3931
            38  C8y C    -0.1276   -2.5517
            39  C1a C     1.9276   -3.6069
            40  C8y C    -0.8310   -1.3862
            41  C8x C    -0.1414   -1.7621
            42  C8x C    -0.7966   -2.9586
            43  C8y C    -1.5035   -1.7966
            44  C8x C    -1.4862   -2.5828
            45  O2a O    -2.2862   -1.7931
            46  C1a C    -2.2897   -2.5690
BOND        52
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 2
            21   15  22 1
            22   17  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 2
            28   24  29 2
            29   24  30 1
            30   26  31 1
            31   27  32 2
            32   29  33 1
            33   30  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   35  39 1
            39   36  40 1
            40   38  41 2
            41   38  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45   45  46 1
            46    7  11 2
            47   10  14 1
            48   25  29 1
            49   28  32 1
            50   35  37 1
            51   40  41 1
            52   43  44 1


entry: C09597
name: --- - Ochotensine
formula: C21H21NO4
comment: Isoquinoline Alkaloids: Spirobenzylisoquinoline
kcf:
ATOM        26
            1   C1z C    18.1246  -10.5247
            2   C8y C    17.4108  -10.1040
            3   C1x C    18.7970  -11.0143
            4   C2y C    17.4522  -11.0143
            5   N1y N    18.8487  -10.1109
            6   C8y C    17.4142   -9.2764
            7   C8x C    16.7039  -10.5212
            8   C8y C    18.5418  -11.7971
            9   C8y C    17.7142  -11.7971
            10  C1x C    18.8522   -9.2833
            11  C1a C    19.5625  -10.5281
            12  C8x C    16.7039   -8.8626
            13  C1x C    18.1349   -8.8661
            14  C8y C    15.9832  -10.1040
            15  C8y C    18.9522  -12.5178
            16  C8x C    17.2970  -12.5143
            17  C8y C    15.9832   -9.2764
            18  O2a O    15.2659  -10.5212
            19  C8y C    18.5384  -13.2316
            20  O2x O    19.7625  -12.6971
            21  C8x C    17.7108  -13.2316
            22  O1a O    15.2625   -8.8626
            23  C1a C    14.5487  -10.1040
            24  O2x O    19.0832  -13.8523
            25  C1x C    19.8453  -13.5212
            26  C2a C    16.6250  -11.0083
BOND        30
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25    8   9 2
            26   10  13 1
            27   14  17 1
            28   19  21 1
            29   24  25 1
            30    4  26 2


entry: C09598
name: --- - Oxyacanthine
formula: C37H40N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C8y C    -0.1931    2.0345
            2   C8y C     0.4862    1.6448
            3   C8y C    -0.1897    2.8172
            4   C1y C    -0.8793    1.6448
            5   C8y C     1.1655    2.0345
            6   O2x O    -0.3000   -0.2483
            7   C8x C     0.4862    3.2103
            8   C1x C    -0.8621    3.2138
            9   C1x C    -0.8828    0.8690
            10  N1y N    -1.5448    2.0448
            11  C8y C     1.1655    2.8172
            12  O2a O     1.8414    1.6448
            13  C8y C     0.3966   -0.6034
            14  C1x C    -1.5276    2.8172
            15  C8y C    -2.2207    0.8759
            16  C1a C    -2.2207    1.6655
            17  O2a O     1.8414    3.2103
            18  C1a C     2.5103    2.0379
            19  C8x C     0.4310   -1.3897
            20  C8y C     1.0483   -0.1793
            21  C8x C    -1.5483    0.4793
            22  C8x C    -2.8966    0.4862
            23  C1a C     2.5103    2.8241
            24  C8y C     1.1310   -1.7414
            25  C8x C     1.7483   -0.5379
            26  O2a O     1.0138    0.6034
            27  C8x C    -1.5483   -0.3000
            28  C8x C    -2.9000   -0.2966
            29  C1y C     1.1724   -2.5207
            30  C8y C     1.7862   -1.3138
            31  C1a C     1.6690    1.0241
            32  C8y C    -2.2276   -0.6897
            33  C1x C     0.5138   -2.9483
            34  N1y N     1.8690   -2.8724
            35  C1x C     2.4828   -1.6621
            36  O2x O    -2.2241   -1.4552
            37  C8y C    -0.1793   -2.5931
            38  C1x C     2.5138   -2.4379
            39  C1a C     1.8621   -3.6483
            40  C8y C    -0.8793   -1.4379
            41  C8x C    -0.1931   -1.8138
            42  C8x C    -0.8448   -3.0000
            43  C8y C    -1.5483   -1.8448
            44  C8x C    -1.5310   -2.6276
            45  O1a O    -2.3276   -1.8379
BOND        51
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 2
            21   15  22 1
            22   17  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 2
            30   26  31 1
            31   27  32 2
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   36  40 1
            40   37  41 2
            41   37  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45    7  11 2
            46   10  14 1
            47   25  30 1
            48   28  32 1
            49   35  38 1
            50   40  41 1
            51   43  44 1


entry: C09599
name: --- - Parfumine
formula: C20H19NO5
comment: Isoquinoline Alkaloids
kcf:
ATOM        26
            1   C1z C    18.5954  -13.2947
            2   C8y C    17.8816  -12.8775
            3   C5x C    19.2678  -13.7844
            4   C1x C    17.9195  -13.7844
            5   N1y N    19.3195  -12.8844
            6   C8y C    17.8850  -12.0464
            7   C8x C    17.1712  -13.2947
            8   C8y C    19.0126  -14.5706
            9   C8y C    18.1816  -14.5671
            10  C1x C    19.3230  -12.0533
            11  C1a C    20.0299  -13.2982
            12  C8x C    17.1712  -11.6361
            13  C1x C    18.6057  -11.6395
            14  C8y C    16.4505  -12.8775
            15  C8y C    19.4230  -15.2878
            16  C8x C    17.7678  -15.2844
            17  C8y C    16.4505  -12.0464
            18  O1a O    15.7367  -13.2947
            19  C8y C    19.0057  -16.0051
            20  O2x O    20.2333  -15.4671
            21  C8x C    18.1816  -16.0051
            22  O2a O    15.7298  -11.6361
            23  O2x O    19.5540  -16.6223
            24  C1x C    20.3126  -16.2913
            25  C1a C    15.0092  -12.0430
            26  O5x O    19.9792  -14.1958
BOND        30
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25    8   9 2
            26   10  13 1
            27   14  17 1
            28   19  21 1
            29   23  24 1
            30    3  26 2


entry: C09600
name: --- - Vulgarin
formula: C15H20O4
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        19
            1   C1y C     0.2586   -0.4483
            2   C1y C    -0.4310   -0.0448
            3   C1y C     0.9586   -0.0483
            4   O7x O     0.2586   -1.2517
            5   C1z C    -0.4276    0.7586
            6   C1z C    -1.1241   -0.4448
            7   C1x C     0.9621    0.7517
            8   C1y C     1.6552   -0.4483
            9   C7x C     1.6552   -1.2517
            10  C1x C     0.2655    1.1621
            11  C5x C    -1.1241    1.1621
            12  C1a C    -0.4379    1.5690
            13  C2x C    -1.8241   -0.0448
            14  C1a C    -0.7310   -1.1414
            15  O1a O    -1.5379   -1.1414
            16  C1a C     2.3517   -0.0483
            17  O7x O     2.2207   -1.8241
            18  C2x C    -1.8241    0.7586
            19  O5x O    -1.1241    1.9690
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    6  14 1 #Up
            14    6  15 1 #Down
            15    8  16 1 #Down
            16    9  17 2
            17   11  18 1
            18   11  19 2
            19    7  10 1
            20    8   9 1
            21   13  18 2


entry: C09601
name: --- - Xanthatin
formula: C15H18O3
comment: Sesquiterpene lactones: Secoguaianolide
kcf:
ATOM        18
            1   C1a C     1.9240  -11.3816
            2   C5a C     2.6385  -10.9691
            3   C2b C     3.3530  -11.3816
            4   C2b C     4.0674  -10.9691
            5   C2y C     4.7819  -11.3816
            6   O5a O     2.6385  -10.1441
            7   C1y C     6.2227  -12.5495
            8   C1y C     6.5893  -11.8068
            9   C2y C     6.8162  -13.1275
            10  C1x C     5.4182  -12.7281
            11  C1x C     6.2347  -11.0676
            12  O7x O     7.4102  -11.9287
            13  C7x C     7.5484  -12.7427
            14  C2a C     6.6968  -13.9443
            15  C2x C     4.7752  -12.2113
            16  C1y C     5.4301  -10.8781
            17  O7x O     8.2871  -13.1065
            18  C1a C     5.2548  -10.0728
BOND        19
            1     4   5 1
            2     2   3 1
            3     2   6 2
            4     1   2 1
            5     3   4 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 2
            13   10  15 1
            14   11  16 1
            15   13  17 2
            16   15   5 2
            17   16  18 1 #Up
            18   12  13 1
            19   16   5 1


entry: C09602
name: --- - Xanthinin
formula: C17H22O5
comment: Sesquiterpene lactones: Secoguaianolide
kcf:
ATOM        22
            1   C1y C     6.4182  -12.4066
            2   C1y C     6.0699  -13.1583
            3   C1x C     6.0561  -11.6617
            4   O7x O     7.2424  -12.5066
            5   C1x C     5.2561  -13.3514
            6   C2y C     6.6768  -13.7238
            7   C1y C     5.2458  -11.4859
            8   C7x C     7.4010  -13.3204
            9   C2x C     4.6010  -12.8342
            10  C2a C     6.5768  -14.5445
            11  C2y C     4.5975  -12.0066
            12  C1a C     4.9341  -10.6792
            13  O7x O     8.1492  -13.6686
            14  C1c C     3.8872  -11.5962
            15  C1b C     3.1699  -12.0066
            16  O7a O     3.8872  -10.7686
            17  C5a C     3.1699  -12.8307
            18  C7a C     3.1768  -10.3583
            19  C1a C     2.4561  -13.2445
            20  O5a O     3.8872  -13.2445
            21  C1a C     2.4630  -10.7686
            22  O7a O     3.1768   -9.5307
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1 #Up
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1 #Either
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22    6   8 1
            23    9  11 2


entry: C09603
name: --- - Xanthumin
formula: C17H22O5
comment: Sesquiterpene lactones: Secoguaianolide
kcf:
ATOM        22
            1   C1y C     6.4148  -12.4031
            2   C1y C     6.0630  -13.1549
            3   C1x C     6.0527  -11.6617
            4   O7x O     7.2389  -12.5066
            5   C1x C     5.2561  -13.3445
            6   C2y C     6.6699  -13.7238
            7   C1y C     5.2458  -11.4859
            8   C7x C     7.3975  -13.3204
            9   C2x C     4.6079  -12.8307
            10  C2a C     6.5699  -14.5411
            11  C2y C     4.6010  -12.0100
            12  C1a C     4.9341  -10.7625
            13  O7x O     8.1458  -13.6721
            14  C1c C     3.8906  -11.5962
            15  C1b C     3.1734  -12.0100
            16  O7a O     3.8906  -10.7721
            17  C5a C     3.1734  -12.8342
            18  C7a C     3.1768  -10.3583
            19  C1a C     2.4596  -13.2480
            20  O5a O     3.8906  -13.2480
            21  C1a C     2.4665  -10.7721
            22  O7a O     3.1768   -9.5342
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1 #Up
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22    6   8 1
            23    9  11 2


entry: C09604
name: --- - (-)-Pellotine - Pellotine
formula: C13H19NO3
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        17
            1   C8y C     0.4586   -0.1724
            2   C8y C     0.4655    0.6586
            3   C8y C    -0.2483   -0.5828
            4   C1y C     1.1759   -0.5862
            5   C8x C    -0.2483    1.0759
            6   C1x C     1.1828    1.0724
            7   C8y C    -0.9690   -0.1724
            8   O1a O    -0.2552   -1.4138
            9   N1y N     1.8966   -0.1759
            10  C1a C     1.1690   -1.4138
            11  C8y C    -0.9690    0.6586
            12  C1x C     1.9000    0.6517
            13  O2a O    -1.6862   -0.5828
            14  C1a C     2.6103   -0.5862
            15  O2a O    -1.6862    1.0759
            16  C1a C    -2.4035   -0.1724
            17  C1a C    -2.4035    0.6621
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     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17    7  11 1
            18    9  12 1


entry: C09605
name: --- - Xerantholide
formula: C15H18O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C2y C     4.1831  -12.0391
            2   C1y C     4.3636  -11.2336
            3   C1x C     4.7059  -12.6815
            4   C2y C     3.3653  -12.1113
            5   C1y C     5.1128  -10.8695
            6   C1x C     3.6545  -10.8138
            7   C1y C     5.5356  -12.6843
            8   C5x C     3.0384  -11.3599
            9   C1a C     2.9472  -12.8175
            10  C1x C     5.8574  -11.2221
            11  C1a C     5.1045  -10.0451
            12  C1y C     6.0464  -12.0245
            13  C2y C     6.0045  -13.3710
            14  O5x O     2.2363  -11.1735
            15  O7x O     6.8282  -12.3070
            16  C7x C     6.8052  -13.1370
            17  C2a C     5.7289  -14.1408
            18  O7x O     7.4532  -13.6408
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   16  18 2
            18    6   8 1
            19   10  12 1
            20   15  16 1


entry: C09606
name: --- - Zaluzanin C
formula: C15H18O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C1y C    15.5680  -14.8540
            2   C1y C    16.0848  -15.5007
            3   C1y C    15.7480  -14.0495
            4   C2y C    14.7468  -14.9310
            5   C1y C    16.9182  -15.4960
            6   O7x O    15.8316  -16.2925
            7   C1x C    15.0363  -13.6270
            8   C2y C    16.4959  -13.6841
            9   C1y C    14.4146  -14.1754
            10  C2a C    14.3289  -15.6417
            11  C2y C    17.1790  -16.2886
            12  C1x C    17.4299  -14.8433
            13  C7x C    16.5083  -16.7786
            14  C1x C    17.2462  -14.0373
            15  C2a C    16.4904  -12.8584
            16  O1a O    13.6101  -13.9954
            17  O7x O    16.5137  -17.6042
            18  C2a C    17.9644  -16.5410
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Up
            16   13  17 2
            17    7   9 1
            18   11  13 1
            19   12  14 1
            20   11  18 2


entry: C09607
name: --- - Zexbrevin B
formula: C19H24O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   O7a O     6.1335  -12.4605
            2   C7a C     6.8230  -11.9564
            3   C2c C     7.5291  -12.3605
            4   C1a C     8.2311  -11.9564
            5   O7a O     6.8230  -11.1439
            6   C2a C     7.5291  -13.1730
            7   C1y C     4.7933  -12.6184
            8   C1y C     5.3683  -12.0503
            9   C1y C     3.9841  -12.6102
            10  C2y C     5.0402  -13.3968
            11  C1x C     5.3680  -11.2322
            12  C2x C     3.2568  -11.9695
            13  O7x O     3.7255  -13.3833
            14  C7x C     4.3789  -13.8641
            15  C2a C     5.6817  -13.8147
            16  C1z C     4.9606  -10.5333
            17  C2y C     3.2139  -11.2277
            18  O7x O     4.3717  -14.6767
            19  O2x O     4.2726  -10.9687
            20  C1y C     4.7526   -9.7423
            21  C1a C     5.6007  -10.0404
            22  C1z C     3.6130  -10.5409
            23  C1a C     2.4754  -10.7764
            24  C1x C     3.9616   -9.7532
            25  O1a O     5.2650   -9.1123
            26  O1a O     2.9022  -10.1326
BOND        28
            1     2   3 1
            2     3   6 2
            3     1   2 1
            4     3   4 1
            5     2   5 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    8   1 1 #Up
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   16  11 1 #Up
            16   12  17 2
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   22  17 1 #Up
            22   17  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   22  26 1 #Down
            26   13  14 1
            27   19  22 1
            28   22  24 1


entry: C09608
name: --- - Phaeantharine
formula: C39H40N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        47
            1   C8y C     1.2241   -1.7483
            2   C8y C     1.2655   -2.5517
            3   C8y C     1.8966   -1.3069
            4   C8x C     0.5034   -1.3828
            5   C1b C     0.5862   -2.9897
            6   N5y N     1.9828   -2.9103 #+
            7   C8x C     1.8586   -0.5103
            8   C8x C     2.6138   -1.6655
            9   C8y C     0.4621   -0.5759
            10  C8y C    -0.1241   -2.6241
            11  C8x C     2.6448   -2.4655
            12  C1a C     1.9759   -3.7069
            13  C8y C     1.1379   -0.1379
            14  O2a O    -0.2517   -0.2138
            15  C8x C    -0.1379   -1.8207
            16  C8x C    -0.8103   -3.0448
            17  O2a O     1.1000    0.6690
            18  C1a C    -0.2586    0.5931
            19  C8y C    -0.8448   -1.4345
            20  C8x C    -1.5172   -2.6586
            21  C1a C     1.7759    1.1000
            22  C8y C    -1.5345   -1.8552
            23  O2a O    -2.2310   -1.4517
            24  O2a O    -2.3379   -1.8483
            25  C8y C    -2.2345   -0.6621
            26  C1a C    -2.3414   -2.6483
            27  C8x C    -1.5345   -0.2621
            28  C8x C    -2.9310   -0.2586
            29  C8x C    -1.5345    0.5414
            30  C8x C    -2.9276    0.5483
            31  C8y C    -2.2276    0.9483
            32  C1b C    -0.8483    0.9379
            33  C8y C    -0.8448    1.7379
            34  C8y C    -0.1379    2.1414
            35  N5y N    -1.5310    2.1483 #+
            36  C8y C    -0.1345    2.9448
            37  C8x C     0.5586    1.7379
            38  C8x C    -1.5138    2.9448
            39  C1a C    -2.2276    1.7586
            40  C8x C     0.5586    3.3517
            41  C8x C    -0.8276    3.3517
            42  C8y C     1.2586    2.1414
            43  C8y C     1.2586    2.9448
            44  O2a O     1.9552    1.7379
            45  O2a O     1.9552    3.3517
            46  C1a C     2.6414    2.1448
            47  C1a C     2.6414    2.9517
BOND        52
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   19  22 2
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 2
            36   34  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 2
            42   40  43 2
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   45  47 1
            47    8  11 2
            48    9  13 1
            49   20  22 1
            50   30  31 1
            51   38  41 2
            52   42  43 1


entry: C09609
name: --- - Pilocereine
formula: C45H65N3O6
comment: Isoquinoline Alkaloids: Isoquinoline trimer
kcf:
ATOM        54
            1   C8y C     6.7105   -9.0280
            2   C8x C     7.3801   -8.6398
            3   C8y C     6.7105   -9.8038
            4   C8y C     8.0496   -9.0280
            5   C8x C     7.3801  -10.1885
            6   O2a O     6.0409  -10.1885
            7   C8y C     8.0461   -9.8038
            8   C1y C     8.7150   -8.6432
            9   C1a C     5.3714   -9.8038
            10  C1x C     8.7081  -10.1919
            11  N1y N     9.3845   -9.0349
            12  C1b C     8.7081   -7.8676
            13  C1x C     9.3810   -9.8072
            14  C1a C    10.0505   -8.6467
            15  C1c C     9.3776   -7.4828
            16  C1a C    10.0471   -7.8641
            17  C1a C     9.3707   -6.7105
            18  O2a O     5.3585   -6.8031
            19  C8y C     5.3625   -5.9964
            20  C8y C     6.0355   -5.6158
            21  C8y C     4.6964   -5.6158
            22  C8y C     6.0355   -4.8393
            23  C1y C     6.6982   -5.9964
            24  C8y C     4.6964   -4.8359
            25  C8x C     5.3659   -4.4553
            26  C1x C     6.7016   -4.4587
            27  N1y N     7.3642   -5.6193
            28  C1b C     6.6982   -6.7659
            29  O2a O     4.0303   -4.4518
            30  C1x C     7.3677   -4.8428
            31  C1a C     8.0337   -5.9964
            32  C1c C     7.3642   -7.1466
            33  C1a C     3.3608   -4.8359
            34  C1a C     7.3642   -7.9195
            35  C1a C     8.0337   -6.7556
            36  O2a O     2.9488   -6.6412
            37  C8y C     2.9504   -7.4145
            38  C8y C     2.2740   -7.7951
            39  C8y C     3.6165   -7.7986
            40  C8y C     2.2747   -8.5716
            41  C1y C     1.6121   -7.4111
            42  C8y C     3.6130   -8.5784
            43  C8x C     2.9435   -8.9591
            44  C1x C     1.6121   -8.9556
            45  N1y N     0.9426   -7.7951
            46  C1b C     1.6052   -6.6388
            47  O2a O     4.2758   -8.9591
            48  C1x C     0.9426   -8.5716
            49  C1a C     0.2661   -7.4111
            50  C1c C     0.9391   -6.2505
            51  C1a C     0.2661   -6.6388
            52  C1a C     0.9391   -5.4818
            53  O1a O     4.3158   -7.4011
            54  C1a C     4.9740   -8.5598
BOND        59
            1     5   7 1
            2    19  20 1
            3    19  21 2
            4    20  22 2
            5    20  23 1
            6    21  24 1
            7    22  25 1
            8    22  26 1
            9    23  27 1
            10   23  28 1 #Either
            11   24  29 1
            12   26  30 1
            13   27  31 1
            14   28  32 1
            15   29  33 1
            16   32  34 1
            17   32  35 1
            18   24  25 2
            19   27  30 1
            20   11  13 1
            21   21  36 1
            22   19  18 1
            23    1  18 1
            24    1   2 2
            25    1   3 1
            26    2   4 1
            27    3   5 2
            28    3   6 1
            29    4   7 2
            30    4   8 1
            31    6   9 1
            32    7  10 1
            33    8  11 1
            34    8  12 1 #Either
            35   10  13 1
            36   11  14 1
            37   12  15 1
            38   36  37 1
            39   37  38 1
            40   37  39 2
            41   38  40 2
            42   38  41 1
            43   39  42 1
            44   40  43 1
            45   40  44 1
            46   41  45 1
            47   41  46 1 #Either
            48   42  47 1
            49   44  48 1
            50   45  49 1
            51   46  50 1
            52   50  51 1
            53   50  52 1
            54   42  43 2
            55   45  48 1
            56   15  16 1
            57   39  53 1
            58   15  17 1
            59   47  54 1


entry: C09610
name: --- - Polycarpine
formula: C21H23NO6
comment: Isoquinoline Alkaloids
kcf:
ATOM        28
            1   C8y C     8.0671  -12.0828
            2   C2y C     8.7775  -12.5034
            3   C8y C     8.0706  -11.2552
            4   C8x C     7.3533  -12.5000
            5   N1y N     9.4982  -12.0897
            6   C2b C     8.7740  -13.3241
            7   C8x C     7.3533  -10.8414
            8   C1x C     8.7844  -10.8448
            9   C8y C     6.6326  -12.0828
            10  C1x C     9.5016  -11.2586
            11  C4a C    10.2120  -12.5034
            12  C8y C     9.4913  -13.7345
            13  C8y C     6.6326  -11.2552
            14  O2a O     5.9154  -12.5000
            15  O4a O    10.9292  -12.0828
            16  C8y C     9.4878  -14.5621
            17  C8x C    10.2120  -13.3241
            18  O2a O     5.9154  -10.8414
            19  C1a C     5.1982  -12.0828
            20  C8y C    10.2051  -14.9793
            21  O1a O     8.7671  -14.9759
            22  C8x C    10.9292  -13.7414
            23  C1a C     5.1982  -11.2552
            24  C8y C    10.9258  -14.5690
            25  O2a O    10.1982  -15.8069
            26  O2a O    11.6361  -14.9828
            27  C1a C    10.9154  -16.2207
            28  C1a C    12.3521  -14.5731
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   11  15 2
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 2
            24   20  25 1
            25   24  26 1
            26   25  27 1
            27    8  10 1
            28    9  13 1
            29   22  24 1
            30   26  28 1


entry: C09611
name: --- - (+)-Pronuciferine
formula: C19H21NO3
comment: Isoquinoline Alkaloids: Proaporphine
kcf:
ATOM        23
            1   C1z C    15.5908  -21.6581
            2   C8y C    15.3322  -20.8684
            3   C1x C    16.4184  -21.6581
            4   C2x C    14.7598  -21.6546
            5   C2x C    16.0012  -22.3788
            6   C8y C    16.0046  -20.3822
            7   C8y C    14.5288  -20.4581
            8   C1y C    16.6770  -20.8684
            9   C2x C    14.3426  -22.3684
            10  C2x C    15.5839  -23.0960
            11  C8y C    16.0014  -19.6270
            12  C8y C    14.5288  -19.6270
            13  O2a O    13.8081  -20.8650
            14  N1y N    17.3943  -20.4615
            15  C5x C    14.7529  -23.0891
            16  C8x C    15.2495  -19.2098
            17  C1x C    16.6805  -19.2132
            18  O2a O    13.8115  -19.2098
            19  C1a C    13.0874  -20.4512
            20  C1x C    17.3977  -19.6339
            21  C1a C    18.1081  -20.8719
            22  O5x O    14.3322  -23.8029
            23  C1a C    13.0943  -19.6236
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   15  22 2
            22   18  23 1
            23    6   8 1
            24   10  15 1
            25   12  16 2
            26   17  20 1


entry: C09612
name: --- - Psychotrine
formula: C28H36N2O4
comment: Isoquinoline Alkaloids: Emetine
kcf:
ATOM        34
            1   C1y C     8.4026   -4.8932
            2   C8y C     7.6888   -4.4829
            3   N1y N     9.1233   -4.4898
            4   C1x C     8.3957   -5.7208
            5   C8y C     7.6922   -3.6553
            6   C8x C     6.9784   -4.8967
            7   C1x C     9.8336   -4.9070
            8   C1x C     9.1267   -3.6622
            9   C1y C     9.1095   -6.1380
            10  C8x C     6.9784   -3.2380
            11  C1x C     8.4095   -3.2415
            12  C8y C     6.2578   -4.4829
            13  C1y C     9.8267   -5.7346
            14  C1b C     9.1026   -6.9691
            15  C8y C     6.2578   -3.6553
            16  O2a O     5.5405   -4.8967
            17  C1b C    10.5405   -6.1449
            18  C2y C     8.3819   -7.3760
            19  O2a O     5.5405   -3.2380
            20  C1a C     4.8198   -4.4829
            21  C1a C    11.2578   -5.7242
            22  C8y C     8.3681   -8.2036
            23  N2x N     7.6750   -6.9518
            24  C1a C     4.8233   -3.6518
            25  C8y C     7.6474   -8.6036
            26  C8x C     9.0750   -8.6346
            27  C1x C     6.9474   -7.3518
            28  C8x C     7.6233   -9.4277
            29  C1x C     6.9405   -8.1794
            30  C8y C     9.0543   -9.4622
            31  C8y C     8.3302   -9.8553
            32  O2a O     9.7681   -9.8829
            33  O1a O     8.3267  -10.6829
            34  C1a C     9.7509  -10.7105
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 1
            29   26  30 2
            30   28  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34    8  11 1
            35    9  13 1
            36   12  15 1
            37   27  29 1
            38   30  31 1


entry: C09613
name: --- - Pukateine
formula: C18H17NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        22
            1   C8y C     0.4862    0.4483
            2   C8y C    -0.2310    0.0345
            3   C1y C     1.2000    0.0345
            4   C8y C     0.4897    1.2759
            5   C8y C    -0.2276   -0.7897
            6   C8y C    -0.9483    0.4483
            7   C1x C     1.1966   -0.7897
            8   N1y N     1.9241    0.4414
            9   C8x C    -0.2276    1.6897
            10  C1x C     1.2103    1.6862
            11  C8y C     0.4828   -1.2000
            12  C8y C    -0.9379   -1.1966
            13  C8y C    -0.9483    1.2724
            14  O2x O    -1.7310    0.1931
            15  C1x C     1.9276    1.2724
            16  C1a C     2.6345    0.0276
            17  C8x C     0.4828   -2.0207
            18  C8x C    -0.9379   -2.0172
            19  O1a O    -1.6586   -0.7759
            20  O2x O    -1.7345    1.5276
            21  C1x C    -2.2138    0.8586
            22  C8x C    -0.2310   -2.4241
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   17  22 2
            22    7  11 1
            23    9  13 1
            24   10  15 1
            25   18  22 1
            26   20  21 1


entry: C09614
name: --- - Butin - 7,3',4'-Trihydroxyflavanone
formula: C15H12O5
kcf:
ATOM        20
            1   C8y C     3.9850  -12.3003
            2   C8y C     3.9816  -13.1314
            3   O2x O     4.7057  -11.8900
            4   C8x C     3.2712  -11.8865
            5   C5x C     4.6988  -13.5486
            6   C8x C     3.2712  -13.5451
            7   C1y C     5.4195  -12.3072
            8   C8y C     2.5505  -12.3003
            9   C1x C     5.4161  -13.1348
            10  O5x O     4.6954  -14.3796
            11  C8x C     2.5505  -13.1314
            12  O1a O     1.8299  -11.8865
            13  C8y C     6.1402  -11.8969
            14  C8x C     6.1402  -11.0693
            15  C8x C     6.8540  -12.3141
            16  C8y C     6.8609  -10.6555
            17  C8x C     7.5747  -11.9038
            18  C8y C     7.5781  -11.0762
            19  O1a O     6.8643   -9.8245
            20  O1a O     8.2988  -10.6624
BOND        22
            1     5   9 1
            2     5  10 2
            3     6  11 2
            4     8  12 1
            5     7   9 1
            6     8  11 1
            7     7  13 1 #Down
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    2   5 1
            12    2   6 1
            13    3   7 1
            14    4   8 2
            15   13  14 1
            16   13  15 2
            17   14  16 2
            18   15  17 1
            19   16  18 1
            20   16  19 1
            21   18  20 1
            22   17  18 2


entry: C09615
name: --- - Pycnamine
formula: C37H40N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C8y C     8.3268   -7.3984
            2   C8y C     9.0234   -7.8012
            3   C8y C     8.3303   -6.6026
            4   C1y C     7.6345   -7.7977
            5   C8y C     9.7193   -7.3984
            6   O2x O     8.2172   -9.7445
            7   C8x C     9.0234   -6.1957
            8   C1x C     7.6414   -6.1922
            9   C1x C     7.6310   -8.5970
            10  N1y N     6.9421   -7.3915
            11  C8y C     9.7193   -6.6026
            12  O2a O    10.4116   -7.8012
            13  C8y C     8.9303  -10.1025
            14  C1x C     6.9594   -6.6026
            15  C8y C     6.9387   -8.9935
            16  C1a C     6.2497   -7.7805
            17  O2a O    10.4116   -6.1957
            18  C1a C    11.0936   -7.3984
            19  C8x C     8.9682  -10.9052
            20  C8y C     9.6020   -9.6686
            21  C8x C     6.9387   -9.7928
            22  C8x C     6.2497   -8.5866
            23  C1a C    11.1005   -6.5957
            24  C8y C     9.6848  -11.2707
            25  C8x C    10.3151  -10.0376
            26  O2a O     9.5607   -8.8659
            27  C8y C     6.2428  -10.1887
            28  C8x C     5.5539   -8.9866
            29  C8y C    10.3530  -10.8335
            30  C1y C     9.7262  -12.0665
            31  C1a C    10.2323   -8.4349
            32  O2x O     6.2393  -10.9914
            33  C8y C     5.5504   -9.7893
            34  C1x C    11.0661  -11.1879
            35  C1x C     9.0544  -12.5079
            36  N1y N    10.4427  -12.4286
            37  C8y C     6.9387  -11.3741
            38  O1a O     4.8615  -10.1783
            39  C1x C    11.1005  -11.9803
            40  C8y C     8.3406  -12.1424
            41  C1a C    10.4458  -13.2210
            42  C8x C     7.6241  -10.9569
            43  C8x C     6.9559  -12.1768
            44  C8x C     8.3268  -11.3397
            45  C8x C     7.6586  -12.5589
BOND        51
            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 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   24  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   30  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   36  41 1
            41   37  42 2
            42   37  43 1
            43   40  44 2
            44   40  45 1
            45    7  11 2
            46   10  14 1
            47   25  29 1
            48   28  33 2
            49   36  39 1
            50   42  44 1
            51   43  45 2


entry: C09616
name: --- - Butrin - Butin 7,3'-di-O-glucoside
formula: C27H32O15
kcf:
ATOM        42
            1   C8y C     5.8326  -13.8079
            2   C8y C     5.8292  -14.6320
            3   O2x O     6.5499  -13.3975
            4   C8x C     5.1189  -13.3941
            5   C5x C     6.5430  -15.0492
            6   C8x C     5.1189  -15.0458
            7   C1y C     7.2602  -13.8148
            8   C8y C     4.4085  -13.8079
            9   C1x C     7.2568  -14.6389
            10  O5x O     6.5395  -15.8699
            11  C8x C     4.4085  -14.6320
            12  O2a O     3.6982  -13.3975
            13  C1y C     2.8499  -13.8079
            14  O2x O     2.1430  -13.3941
            15  C1y C     2.8499  -14.6286
            16  C1y C     1.4258  -13.8079
            17  C1y C     2.1430  -15.0424
            18  O1a O     3.5602  -15.0424
            19  C1y C     1.4258  -14.6286
            20  C1b C     0.7154  -13.4010
            21  O1a O     2.1430  -15.8630
            22  O1a O     0.7154  -15.0424
            23  O1a O     0.0051  -13.8079
            24  C8y C     7.9775  -13.4010
            25  C8x C     7.9775  -12.5768
            26  C8x C     8.6947  -13.8182
            27  C8y C     8.6982  -12.1665
            28  C8x C     9.4085  -13.4044
            29  O2a O     8.6982  -11.3458
            30  C8y C     9.4120  -12.5803
            31  C1y C     7.9051  -10.7941
            32  O1a O    10.1223  -12.1734
            33  O2x O     7.8947   -9.9734
            34  C1y C     7.1982  -11.2113
            35  C1y C     7.1740   -9.5699
            36  C1y C     6.4844  -10.8148
            37  O1a O     7.2085  -12.0320
            38  C1y C     6.4706   -9.9941
            39  C1b C     7.1637   -8.7508
            40  O1a O     5.7775  -11.2355
            41  O1a O     5.7533   -9.5906
            42  O1a O     7.8740   -8.3346
BOND        46
            1    16  20 1 #Up
            2    17  21 1 #Up
            3    19  22 1 #Down
            4    20  23 1
            5     7   9 1
            6     8  11 1
            7    17  19 1
            8     7  24 1 #Down
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15    4   8 2
            16    5   9 1
            17    5  10 2
            18    6  11 2
            19    8  12 1
            20   13  12 1 #Up
            21   13  14 1
            22   13  15 1
            23   14  16 1
            24   15  17 1
            25   15  18 1 #Down
            26   16  19 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   26  28 1
            31   27  29 1
            32   27  30 1
            33   31  29 1 #Up
            34   30  32 1
            35   31  33 1
            36   31  34 1
            37   33  35 1
            38   34  36 1
            39   34  37 1 #Down
            40   35  38 1
            41   35  39 1 #Up
            42   36  40 1 #Up
            43   38  41 1 #Down
            44   39  42 1
            45   28  30 2
            46   36  38 1


entry: C09617
name: --- - Catechin 7-O-beta-D-xyloside
formula: C20H22O10
kcf:
ATOM        30
            1   C1y C     6.9094  -12.3087
            2   C8y C     7.6238  -11.8962
            3   C8y C     5.4749  -12.3053
            4   C8y C     5.4749  -13.1294
            5   O2x O     6.1956  -11.8949
            6   C8x C     4.7645  -11.8915
            7   C1x C     6.1887  -13.5432
            8   C8y C     4.7645  -13.5432
            9   C8y C     4.0507  -12.3053
            10  C1y C     6.9059  -13.1363
            11  C8x C     4.0507  -13.1294
            12  O1a O     4.7645  -14.3639
            13  O2a O     3.3404  -11.8949
            14  O1a O     7.6128  -13.5501
            15  C1y C     2.4887  -12.2984
            16  C1y C     2.4887  -13.1191
            17  O2x O     1.7818  -11.8915
            18  C1y C     1.7818  -13.5329
            19  O1a O     3.1990  -13.5329
            20  C1x C     1.0680  -12.2984
            21  C1y C     1.0680  -13.1191
            22  O1a O     1.7818  -14.3536
            23  O1a O     0.3576  -13.5329
            24  C8x C     7.6232  -11.0777
            25  C8x C     8.3370  -12.3156
            26  C8y C     8.3404  -10.6639
            27  C8x C     9.0542  -11.9053
            28  C8y C     9.0542  -11.0811
            29  O1a O     8.3404   -9.8398
            30  O1a O     9.7680  -10.6673
BOND        33
            1     5   1 1
            2     6   9 2
            3     7  10 1
            4     8  11 2
            5     8  12 1
            6     9  13 1
            7    10  14 1 #Up
            8    15  13 1 #Up
            9    15  16 1
            10   15  17 1
            11   16  18 1
            12   16  19 1 #Down
            13   17  20 1
            14   18  21 1
            15   18  22 1 #Up
            16   21  23 1 #Down
            17    1  10 1
            18    9  11 1
            19   20  21 1
            20    1   2 1 #Down
            21    3   4 2
            22    3   5 1
            23    3   6 1
            24    4   7 1
            25    4   8 1
            26    2  24 1
            27    2  25 2
            28   24  26 2
            29   25  27 1
            30   26  28 1
            31   26  29 1
            32   28  30 1
            33   27  28 2


entry: C09618
name: --- - Davidigenin - 4,2',4'-Trihydroxydihydrochalcone
formula: C15H14O4
kcf:
ATOM        19
            1   C8y C    -1.0552   -0.8655
            2   C5a C    -0.3345   -1.2828
            3   C8y C    -1.0552   -0.0379
            4   C8x C    -1.7690   -1.2828
            5   C1b C     0.3793   -0.8690
            6   O5a O    -0.3379   -2.1069
            7   C8x C    -1.7690    0.3759
            8   O1a O    -0.3414    0.3759
            9   C8x C    -2.4897   -0.8655
            10  C1b C     0.3793   -0.0448
            11  C8y C    -2.4897   -0.0379
            12  C8y C     1.0966    0.3655
            13  O1a O    -3.2034    0.3759
            14  C8x C     1.8069   -0.0483
            15  C8x C     1.0931    1.1897
            16  C8x C     2.5207    0.3621
            17  C8x C     1.8103    1.6000
            18  C8y C     2.5241    1.1897
            19  O1a O     3.2379    1.6000
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    9  11 1
            20   17  18 1


entry: C09619
name: --- - Rhoeadine
formula: C21H21NO6
comment: Isoquinoline Alkaloids: Rhoeadan
kcf:
ATOM        28
            1   C1y C    -0.1931    0.2483
            2   C1y C     0.6138    0.4345
            3   C8y C    -0.8483    0.7621
            4   O2x O    -0.4345   -0.5414
            5   C8y C     1.1793   -0.1724
            6   N1y N     0.9724    1.1862
            7   C8y C    -0.8483    1.5862
            8   C8x C    -1.5586    0.3448
            9   C1y C     0.1310   -1.1517
            10  C8y C     0.9379   -0.9621
            11  C8x C     1.9862    0.0103
            12  C1x C     0.6103    1.9310
            13  C1a C     1.8000    1.1862
            14  C8x C    -1.5586    2.0035
            15  C1x C    -0.2000    2.1103
            16  C8y C    -2.2793    0.7586
            17  O2a O    -0.0931   -1.9448
            18  C8y C     1.4931   -1.5690
            19  C8x C     2.5483   -0.5931
            20  C8y C    -2.2793    1.5897
            21  O2x O    -3.0724    0.5034
            22  C1a C    -0.8966   -2.1586
            23  C8y C     2.3000   -1.3828
            24  O2x O     1.4172   -2.3966
            25  O2x O    -3.0690    1.8517
            26  C1x C    -3.5586    1.1793
            27  O2x O     2.7276   -2.0966
            28  C1x C     2.1793   -2.7207
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1 #Up
            17   10  18 1
            18   11  19 2
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   18  24 1
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28    9  10 1
            29   12  15 1
            30   16  20 1
            31   19  23 1
            32   25  26 1
            33   27  28 1


entry: C09621
name: --- - (-)-alpha-Bisabolol - Levomenol
formula: C15H26O
comment: (-)-form
kcf:
ATOM        16
            1   C1y C     0.8483   -0.0690
            2   C1d C     0.1310    0.3483
            3   C1x C     1.5690    0.3483
            4   C1x C     0.8483   -0.8966
            5   C1b C    -0.5793   -0.0655
            6   C1a C     0.5448    1.0690
            7   O1a O    -0.2862    1.0690
            8   C1x C     2.2862   -0.0690
            9   C2x C     1.5690   -1.3103
            10  C1b C    -1.2966    0.3517
            11  C2y C     2.2862   -0.8966
            12  C2b C    -2.0138   -0.0586
            13  C1a C     3.0035   -1.3103
            14  C2c C    -2.7310    0.3552
            15  C1a C    -3.4483   -0.0552
            16  C1a C    -2.7276    1.1862
BOND        16
            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     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   14  15 1
            15   14  16 1
            16    9  11 2


entry: C09622
name: --- - Botrydial
formula: C17H26O5
kcf:
ATOM        22
            1   C7a C     2.8750  -13.8292
            2   O7a O     3.7186  -13.3250
            3   C1a C     2.1689  -13.4208
            4   O7a O     2.8750  -14.6417
            5   C1y C     3.6842  -12.4252
            6   C1y C     3.6842  -10.8017
            7   O1a O     4.3746  -10.3900
            8   C1x C     2.9793  -12.0135
            9   C1y C     2.9793  -11.2017
            10  C4a C     3.6842   -9.9864
            11  C1a C     2.2744  -10.8017
            12  O4a O     2.9793   -9.5781
            13  C1z C     4.3815  -11.2017
            14  C1y C     4.3790  -12.0152
            15  C1z C     5.1524  -12.2748
            16  C1x C     5.6359  -11.6164
            17  C1z C     5.1564  -10.9553
            18  C4a C     5.8513  -10.5089
            19  C1a C     5.1407  -10.1724
            20  O4a O     6.5740  -10.9721
            21  C1a C     5.8508  -12.6977
            22  C1a C     5.1415  -13.1185
BOND        23
            1     1   4 2
            2     1   3 1
            3     1   2 1
            4    14   5 1
            5    13   6 1
            6    13   7 1 #Up
            7     5   8 1
            8    13  14 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  13 1
            13    5   2 1 #Up
            14   17  18 1 #Up
            15    6   9 1
            16   17  19 1 #Down
            17    6  10 1 #Down
            18   18  20 2
            19    9  11 1 #Up
            20   10  12 2
            21   15  21 1
            22    8   9 1
            23   15  22 1


entry: C09623
name: --- - Buddledin A
formula: C17H24O3
kcf:
ATOM        20
            1   C1y C    -0.4310   -0.1172
            2   C1y C    -0.4310   -0.9517
            3   C1y C     0.1552    0.4655
            4   C1z C    -1.2690   -0.1207
            5   C1x C    -1.2690   -0.9552
            6   C2y C     0.1552   -1.5448
            7   C5x C     0.9897    0.4655
            8   O7a O     0.1517    1.3000
            9   C1a C    -1.8690    0.4724
            10  C1a C    -2.0828   -0.3345
            11  C1x C     0.9897   -1.5448
            12  C2a C    -0.1621   -2.3138
            13  C2y C     1.5759   -0.1172
            14  O5x O     0.9862    1.3000
            15  C7a C    -0.5690    1.7172
            16  C1x C     1.5759   -0.9517
            17  C2x C     0.9828   -0.7103
            18  C1a C     2.3759    0.1000
            19  C1a C    -1.2862    1.3000
            20  O7a O    -0.5690    2.5483
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   15  20 2
            20    4   5 1
            21   16  17 1


entry: C09624
name: --- - Rodiasine
formula: C38H42N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        46
            1   C8y C    17.3727  -11.5235
            2   C8y C    18.0526  -11.9220
            3   C8y C    17.3762  -10.7360
            4   C1y C    16.6887  -11.9185
            5   C8y C    18.7401  -11.5235
            6   O2x O    17.2589  -13.8321
            7   C8x C    18.0526  -10.3374
            8   C1x C    16.6956  -10.3339
            9   C1x C    16.6852  -12.7054
            10  N1y N    16.0046  -11.5166
            11  C8y C    18.7401  -10.7360
            12  O2a O    19.4241  -11.9220
            13  C8y C    17.9637  -14.1900
            14  C1x C    16.0219  -10.7360
            15  C8y C    16.0012  -13.0935
            16  C1a C    15.3248  -11.9013
            17  O2a O    19.4241  -10.3374
            18  C1a C    20.0937  -11.5235
            19  C8x C    18.0016  -14.9802
            20  C8y C    18.6270  -13.7603
            21  C8x C    16.0012  -13.8804
            22  C8x C    15.3248  -12.6950
            23  C1a C    20.1006  -10.7291
            24  C8y C    18.7056  -15.3374
            25  C8x C    19.3276  -14.1210
            26  O2a O    18.5857  -12.9701
            27  C8y C    15.3179  -14.2720
            28  C8x C    14.6373  -13.0866
            29  C8y C    19.3655  -14.9043
            30  C1y C    18.7470  -16.1207
            31  C1a C    19.2490  -12.5474
            32  C8y C    14.6338  -13.8769
            33  C1x C    20.0703  -15.2588
            34  C1x C    18.0836  -16.5538
            35  N1y N    19.4552  -16.4787
            36  C8y C    16.0012  -15.4408
            37  O2a O    13.9532  -14.2616
            38  C1x C    20.1006  -16.0387
            39  C8y C    17.3865  -16.1966
            40  C1a C    19.4542  -17.2585
            41  C8y C    16.6783  -15.0319
            42  C8x C    16.0184  -16.2310
            43  C8x C    17.3727  -15.4064
            44  C8x C    16.7128  -16.6089
            45  O1a O    15.2949  -15.0517
            46  C1a C    13.9460  -15.0433
BOND        52
            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 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   24  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1 #Down
            34   30  35 1
            35   32  37 1
            36   33  38 1
            37   34  39 1
            38   35  40 1
            39   36  41 2
            40   36  42 1
            41   39  43 2
            42   39  44 1
            43    7  11 2
            44   10  14 1
            45   25  29 1
            46   28  32 2
            47   35  38 1
            48   41  43 1
            49   42  44 2
            50   36  45 1
            51   27  41 1
            52   37  46 1


entry: C09625
name: --- - beta-Cadinene
formula: C15H24
kcf:
ATOM        15
            1   C1y C    -0.0517   -0.0793
            2   C1y C    -0.0483    0.7483
            3   C1y C     0.6655   -0.5000
            4   C1x C    -0.7586   -0.4966
            5   C2y C     0.6724    1.1586
            6   C1x C    -0.7586    1.1621
            7   C1x C     1.3862   -0.0862
            8   C1c C     0.6621   -1.3276
            9   C2y C    -1.4793   -0.0793
            10  C2x C     1.3897    0.7448
            11  C1a C     0.6759    1.9862
            12  C2x C    -1.4793    0.7483
            13  C1a C    -0.0586   -1.7379
            14  C1a C     1.3793   -1.7448
            15  C1a C    -2.1966   -0.4966
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15    7  10 1
            16    9  12 2


entry: C09626
name: --- - Canellal - Muzigadial
formula: C15H20O3
kcf:
ATOM        18
            1   C1z C    -0.3172    0.1379
            2   C1z C     0.4034    0.5517
            3   C1y C    -0.3207   -0.6897
            4   C1x C    -1.0345    0.5552
            5   C1a C    -0.3241    0.9690
            6   C2y C     1.1207    0.1345
            7   C4a C     1.1172    0.9724
            8   O1a O     0.3966    1.3862
            9   C2y C    -1.0345   -1.1035
            10  C1x C     0.3966   -1.1069
            11  C1x C    -1.7552    0.1379
            12  C2x C     1.1172   -0.6966
            13  C4a C     1.8345    0.5483
            14  O4a O     1.1138    1.8000
            15  C1y C    -1.7552   -0.6897
            16  C2a C    -1.0310   -1.9310
            17  O4a O     2.5517    0.1276
            18  C1a C    -2.4724   -1.1035
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15    9  16 2
            16   13  17 2
            17   15  18 1 #Up
            18   10  12 1
            19   11  15 1


entry: C09627
name: --- - Capsidiol
formula: C15H24O2
kcf:
ATOM        17
            1   C1z C    15.9612  -15.0172
            2   C2y C    15.9647  -14.1897
            3   C1x C    16.6750  -15.4379
            4   C1y C    15.2509  -15.4345
            5   C1a C    15.9509  -15.8448
            6   C1y C    15.2509  -13.7759
            7   C2x C    16.6853  -13.7793
            8   C1y C    17.3957  -15.0241
            9   C1y C    14.5302  -15.0172
            10  C1a C    15.2543  -16.2655
            11  C1x C    14.5302  -14.1897
            12  O1a O    15.2509  -12.9483
            13  C1x C    17.3991  -14.1966
            14  C2c C    18.1129  -15.4448
            15  O1a O    13.8129  -15.4345
            16  C2a C    18.8336  -15.0310
            17  C1a C    18.1095  -16.2724
BOND        18
            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     4  10 1 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   14  16 2
            16   14  17 1
            17    8  13 1
            18    9  11 1


entry: C09628
name: --- - Carotol
formula: C15H26O
kcf:
ATOM        16
            1   C1z C    -0.0966   -0.1207
            2   C1z C    -0.3241    0.6655
            3   C1y C    -0.7724   -0.5931
            4   C1x C     0.6690   -0.4345
            5   O1a O    -0.1000   -0.9448
            6   C1x C    -1.1517    0.6897
            7   C1x C     0.1483    1.3414
            8   C1a C    -0.7414    1.3862
            9   C1x C    -1.4276   -0.0897
            10  C1c C    -0.7931   -1.4172
            11  C1x C     1.3897   -0.0276
            12  C2x C     0.9690    1.3966
            13  C1a C    -1.5172   -1.8138
            14  C1a C    -0.0862   -1.8448
            15  C2y C     1.5207    0.7862
            16  C1a C     2.3103    1.0172
BOND        17
            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 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1
            16    6   9 1
            17   12  15 2


entry: C09629
name: --- - beta-Caryophyllene - Caryophyllene
formula: C15H24
kcf:
ATOM        15
            1   C1y C    15.7315  -14.6755
            2   C1y C    15.7315  -15.5142
            3   C1x C    16.3219  -14.0928
            4   C1z C    14.8893  -14.6790
            5   C1x C    14.8893  -15.5177
            6   C2y C    16.3219  -16.1115
            7   C1x C    17.1605  -14.0928
            8   C1a C    14.2893  -14.0859
            9   C1a C    14.0714  -14.8970
            10  C1x C    17.1605  -16.1115
            11  C2a C    16.0046  -16.8846
            12  C2y C    17.7509  -14.6755
            13  C1x C    17.7509  -15.5142
            14  C2x C    17.1536  -15.2728
            15  C1a C    18.5551  -14.4583
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   12  14 2
            14   12  15 1
            15    4   5 1
            16   13  14 1


entry: C09630
name: --- - alpha-Cedrene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    -0.4862    0.0241
            2   C1y C    -0.2241   -0.7690
            3   C1x C     0.1793    0.5207
            4   C1y C    -1.3207    0.0138
            5   C1x C    -0.4931    0.8517
            6   C1z C     0.6103   -0.7621
            7   C1x C    -0.8931   -1.2552
            8   C1y C     0.8586    0.0345
            9   C1x C    -1.5690   -0.7793
            10  C1a C    -1.8172    0.6793
            11  C2x C     0.2138    1.2724
            12  C1a C     1.1000   -1.4241
            13  C1a C     1.4069   -0.5379
            14  C2y C     0.8517    0.8655
            15  C1a C     1.5793    1.2690
BOND        17
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   14  15 1
            15    6   8 1
            16    7   9 1
            17   11  14 2


entry: C09631
name: --- - alpha-Cedrol - Cedrol
formula: C15H26O
kcf:
ATOM        16
            1   C1z C    15.9471  -14.7611
            2   C1y C    16.2126  -15.5549
            3   C1x C    16.6203  -14.2569
            4   C1x C    15.9436  -13.9259
            5   C1y C    15.1120  -14.7714
            6   C1z C    17.0513  -15.5480
            7   C1x C    15.5395  -16.0445
            8   C1y C    17.2996  -14.7473
            9   C1x C    16.6547  -13.5010
            10  C1x C    14.8560  -15.5686
            11  C1a C    14.6112  -14.0983
            12  C1a C    17.5452  -16.2177
            13  C1a C    17.8520  -15.3232
            14  C1z C    17.2927  -13.9155
            15  C1a C    18.0141  -13.4906
            16  O1a O    18.0141  -14.3259
BOND        18
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    6  13 1
            13    8  14 1
            14   14  15 1 #Down
            15   14  16 1 #Up
            16    6   8 1
            17    7  10 1
            18    9  14 1


entry: C09632
name: --- - Centarol
formula: C15H26O2
kcf:
ATOM        17
            1   C1y C    -0.1448   -0.2966
            2   C1y C    -0.1448    0.5276
            3   C1z C     0.5034   -0.8138
            4   C1y C    -0.8552   -0.7103
            5   C1z C     0.5034    1.0483
            6   C1x C    -0.8552    0.9414
            7   C1x C     1.3138   -0.6276
            8   C1a C     0.4966   -1.6379
            9   C1a C     1.2966   -1.0241
            10  C2y C    -1.5724   -0.2966
            11  O1a O    -0.8552   -1.5345
            12  C1x C     1.3103    0.8690
            13  C1a C     0.9103    1.7655
            14  O1a O     0.2862    1.8483
            15  C2x C    -1.5724    0.5276
            16  C1x C     1.6690    0.1207
            17  C1a C    -2.2862   -0.7103
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1 #Down
            13    5  14 1 #Up
            14    6  15 1
            15    7  16 1
            16   10  17 1
            17   10  15 2
            18   12  16 1


entry: C09633
name: --- - Chamazulene
formula: C14H16
kcf:
ATOM        14
            1   C8y C    -0.4138   -0.4034
            2   C8y C    -0.6862    0.3724
            3   C8x C     0.3690   -0.6759
            4   C8y C    -1.0724   -0.9069
            5   C8x C    -1.5138    0.3552
            6   C8y C    -0.2483    1.0759
            7   C8y C     1.0690   -0.2345
            8   C8x C    -1.7517   -0.4379
            9   C1a C    -1.0517   -1.7310
            10  C8x C     0.5724    1.1759
            11  C1a C    -0.6897    1.7724
            12  C8x C     1.1552    0.5897
            13  C1b C     1.7690   -0.6690
            14  C1a C     2.4966   -0.2793
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   13  14 1
            14    5   8 2
            15   10  12 2


entry: C09634
name: --- - Rugosinone
formula: C19H15NO6
comment: Isoquinoline Alkaloids
kcf:
ATOM        26
            1   C8y C    16.8697  -14.4911
            2   C8y C    17.5870  -14.9083
            3   C8y C    16.8732  -13.6635
            4   C8x C    16.1559  -14.9049
            5   C5a C    17.5835  -15.7290
            6   N5x N    18.3042  -14.4980
            7   C8x C    16.1559  -13.2462
            8   C8x C    17.5939  -13.2497
            9   C8y C    15.4387  -14.4911
            10  C8y C    18.2939  -16.1462
            11  O5a O    16.8628  -16.1428
            12  C8x C    18.3076  -13.6704
            13  C8y C    15.4387  -13.6600
            14  O2x O    14.6456  -14.7462
            15  C8y C    19.0145  -15.7324
            16  C8x C    18.2904  -16.9773
            17  O2x O    14.6490  -13.4048
            18  C1x C    14.1594  -14.0704
            19  C8y C    19.7318  -16.1531
            20  O1a O    19.0076  -14.9014
            21  C8x C    19.0076  -17.3911
            22  C8y C    19.7283  -16.9842
            23  O2a O    20.4456  -15.7324
            24  O2a O    20.4421  -17.3911
            25  C1a C    21.1628  -16.1462
            26  C1a C    21.1594  -16.9842
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  12 2
            27    9  13 1
            28   17  18 1
            29   21  22 2


entry: C09635
name: --- - alpha-Chamigrene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    15.8901  -15.1892
            2   C1z C    15.1797  -15.5996
            3   C2y C    15.8935  -14.3582
            4   C1x C    16.6108  -14.7754
            5   C1x C    15.8866  -16.0168
            6   C1x C    14.4590  -15.1892
            7   C2x C    15.1797  -13.9444
            8   C1a C    16.6108  -13.9444
            9   C1x C    17.3280  -15.1961
            10  C2x C    16.6004  -16.4341
            11  C1x C    14.4590  -14.3582
            12  C2y C    17.3211  -16.0237
            13  C1a C    18.0384  -16.4410
            14  C1a C    15.5042  -16.3500
            15  C1a C    14.7625  -16.3083
BOND        16
            1     1   3 1
            2     1   4 1 #Up
            3     1   5 1 #Down
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    9  12 1
            11   12  13 1
            12    7  11 1
            13   10  12 2
            14    2  14 1
            15    1   2 1
            16    2  15 1


entry: C09636
name: --- - Diffutin
formula: C23H28O10
kcf:
ATOM        33
            1   C1y C     6.1168  -11.2376
            2   C8y C     6.8313  -10.8251
            3   C8y C     4.6892  -11.2307
            4   C8y C     4.6858  -12.0583
            5   O2x O     5.4065  -10.8238
            6   C8x C     3.9754  -10.8204
            7   C8y C     3.9754  -12.4686
            8   C1x C     5.3961  -12.4721
            9   C8y C     3.2616  -11.2307
            10  O2a O     3.9789  -13.2928
            11  C8x C     3.2616  -12.0583
            12  C1x C     6.1134  -12.0617
            13  O1a O     2.5478  -10.8204
            14  C1y C     3.1444  -13.7755
            15  O2x O     2.4306  -13.3618
            16  C1y C     3.1444  -14.5997
            17  C1y C     1.7134  -13.7755
            18  C1y C     2.4306  -15.0100
            19  O1a O     3.8582  -15.0100
            20  C1y C     1.7134  -14.5997
            21  C1b C     0.9996  -13.3618
            22  O1a O     2.4306  -15.8376
            23  O1a O     0.9996  -15.0135
            24  O1a O     0.2858  -13.7721
            25  C8x C     6.8341  -10.0066
            26  C8x C     7.5444  -11.2480
            27  C8y C     7.5513   -9.5962
            28  C8x C     8.2616  -10.8376
            29  C8y C     8.2651  -10.0135
            30  O2a O     7.5547   -8.7686
            31  O2a O     8.9789   -9.6031
            32  C1a C     8.2720   -8.3617
            33  C1a C     9.6927  -10.0169
BOND        36
            1     7  10 1
            2     7  11 2
            3     8  12 1
            4     9  13 1
            5    14  10 1 #Up
            6    14  15 1
            7    14  16 1
            8    15  17 1
            9    16  18 1
            10   16  19 1 #Down
            11   17  20 1
            12   17  21 1 #Up
            13   18  22 1 #Up
            14   20  23 1 #Down
            15   21  24 1
            16    1  12 1
            17    9  11 1
            18   18  20 1
            19    1   2 1 #Down
            20    3   4 2
            21    3   5 1
            22    3   6 1
            23    4   7 1
            24    4   8 1
            25    5   1 1
            26    6   9 2
            27    2  25 1
            28    2  26 2
            29   25  27 2
            30   26  28 1
            31   27  29 1
            32   27  30 1
            33   29  31 1
            34   30  32 1
            35   31  33 1
            36   28  29 2


entry: C09637
name: --- - beta-Chamigrene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    12.1109  -10.4975
            2   C1z C    11.4005  -10.9079
            3   C2y C    12.1143   -9.6665
            4   C1x C    12.8316  -10.0837
            5   C1x C    12.1074  -11.3251
            6   C1x C    10.6798  -10.4975
            7   C1x C    11.4005   -9.2527
            8   C2a C    12.8316   -9.2527
            9   C1x C    13.5488  -10.5044
            10  C2x C    12.8212  -11.7424
            11  C1x C    10.6798   -9.6665
            12  C2y C    13.5419  -11.3320
            13  C1a C    14.2592  -11.7493
            14  C1a C    11.7250  -11.6583
            15  C1a C    10.9833  -11.6166
BOND        16
            1     1   3 1
            2     1   4 1 #Up
            3     1   5 1 #Down
            4     2   6 1
            5     3   7 1
            6     3   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    9  12 1
            11   12  13 1
            12    7  11 1
            13   10  12 2
            14    2  14 1
            15    1   2 1
            16    2  15 1


entry: C09638
name: --- - Cinnamodial
formula: C17H24O5
kcf:
ATOM        22
            1   C1z C    15.5857  -13.7059
            2   C1y C    15.5822  -14.5411
            3   C1z C    16.3105  -13.2879
            4   C1x C    14.8677  -13.2845
            5   C1a C    15.5788  -12.8741
            6   C1y C    16.3036  -14.9549
            7   C1z C    14.8677  -14.9514
            8   C2y C    17.0319  -13.7128
            9   C4a C    17.0284  -12.8672
            10  O1a O    16.3036  -12.4527
            11  C1x C    14.1504  -13.7059
            12  C2x C    17.0284  -14.5445
            13  O7a O    16.3001  -15.7943
            14  C1x C    14.1504  -14.5411
            15  C1a C    15.2788  -15.6728
            16  C1a C    14.4470  -15.6728
            17  C4a C    17.7568  -13.2948
            18  O4a O    17.0250  -12.0355
            19  C7a C    16.7216  -16.5081
            20  O4a O    18.4747  -13.7163
            21  C1a C    16.3036  -17.2260
            22  O7a O    17.5533  -16.5046
BOND        23
            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 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    9  18 2
            18   13  19 1
            19   17  20 2
            20   19  21 1
            21   19  22 2
            22    8  12 2
            23   11  14 1


entry: C09639
name: --- - alpha-Copaene - Copaene
formula: C15H24
kcf:
ATOM        15
            1   C1y C    11.8511  -10.2326
            2   C1y C    11.6400   -9.6078
            3   C1z C    11.1538   -9.2284
            4   C1x C    12.6511  -10.2395
            5   C1y C    11.8614   -8.8347
            6   C1y C    10.7427   -9.5877
            7   C1x C    10.4120   -9.1883
            8   C1a C    11.1503   -8.4209
            9   C2x C    13.0655   -9.5457
            10  C2y C    12.6724   -8.8416
            11  C1x C    10.0877   -9.9723
            12  C1c C    10.7358  -10.3953
            13  C1a C    10.0317  -10.7995
            14  C1a C    11.4365  -10.8098
            15  C1a C    13.0922   -8.1272
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13   12  14 1
            14    3   5 1
            15    7  11 1
            16    9  10 2
            17   10  15 1


entry: C09640
name: --- - (-)-Salsoline
formula: C11H15NO2
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        14
            1   C8y C     0.4586   -0.2655
            2   C8y C     0.4621    0.5621
            3   C8x C    -0.2552   -0.6793
            4   C1y C     1.1759   -0.6828
            5   C8x C    -0.2552    0.9793
            6   C1x C     1.1828    0.9759
            7   C8y C    -0.9724   -0.2655
            8   N1x N     1.8966   -0.2724
            9   C1a C     1.1690   -1.5069
            10  C8y C    -0.9724    0.5621
            11  C1x C     1.9000    0.5552
            12  O2a O    -1.6897   -0.6793
            13  O1a O    -1.6897    0.9793
            14  C1a C    -2.4069   -0.2655
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     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14    7  10 1
            15    8  11 1


entry: C09641
name: --- - 7,4'-Dihydroxyflavan
formula: C15H14O3
kcf:
ATOM        18
            1   C8y C     3.9866  -12.3767
            2   C8y C     3.9832  -13.2078
            3   O2x O     4.7073  -11.9698
            4   C8x C     3.2694  -11.9664
            5   C1x C     4.7004  -13.6284
            6   C8x C     3.2694  -13.6250
            7   C1y C     5.4177  -12.3836
            8   C8y C     2.5487  -12.3767
            9   C1x C     5.4142  -13.2147
            10  C8x C     2.5487  -13.2078
            11  O1a O     1.8315  -11.9664
            12  C8y C     6.1384  -11.9767
            13  C8x C     6.8556  -12.3940
            14  C8x C     6.1418  -11.1491
            15  C8x C     7.5728  -11.9836
            16  C8x C     6.8625  -10.7353
            17  C8y C     7.5797  -11.1526
            18  O1a O     8.2970  -10.7388
BOND        20
            1     4   8 2
            2     5   9 1
            3     6  10 2
            4     8  11 1
            5     7   9 1
            6     8  10 1
            7     7  12 1 #Down
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    2   5 1
            12    2   6 1
            13    3   7 1
            14   12  13 2
            15   12  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   16  17 1


entry: C09642
name: --- - (-)-Salsolinol - 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-
formula: C10H13NO2
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        13
            1   C8y C     0.2724   -0.2862
            2   C8y C     0.2759    0.5414
            3   C1y C     0.9897   -0.7034
            4   C8x C    -0.4379   -0.7000
            5   C8x C    -0.4379    0.9586
            6   C1x C     0.9966    0.9552
            7   N1x N     1.7103   -0.2931
            8   C1a C     0.9793   -1.5276
            9   C8y C    -1.1586   -0.2862
            10  C8y C    -1.1586    0.5414
            11  C1x C     1.7138    0.5379
            12  O1a O    -1.8724   -0.7000
            13  O1a O    -1.8724    0.9586
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13    7  11 1
            14    9  10 1


entry: C09643
name: --- - Sinomenine
formula: C19H23NO4
comment: Isoquinoline Alkaloids: Morphinan
kcf:
ATOM        24
            1   C1z C    -0.1414   -0.1759
            2   C8y C    -0.1448    0.6276
            3   C1y C     0.5517   -0.5862
            4   C1x C    -0.8414   -0.5759
            5   C1x C     0.5483    0.2276
            6   C8y C     0.5517    1.0310
            7   C8y C    -0.8448    1.0310
            8   C1y C     1.2517   -0.1793
            9   C2x C     0.5483   -1.3828
            10  C5x C    -0.8483   -1.3724
            11  C1x C     1.9414    0.2207
            12  C1x C     1.2552    0.6241
            13  C8x C     0.5517    1.8379
            14  C8y C    -0.8448    1.8379
            15  O1a O    -1.5517    0.6345
            16  N1y N     1.9483   -0.5931
            17  C2y C    -0.1552   -1.7862
            18  O5x O    -1.5517   -1.7828
            19  C8x C    -0.1414    2.2448
            20  O2a O    -1.5448    2.2448
            21  C1a C     2.7345   -0.3793
            22  O2a O    -0.1621   -2.5966
            23  C1a C    -2.2483    1.8448
            24  C1a C    -0.8621   -2.9966
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15    8  16 1 #Down
            16    9  17 2
            17   10  18 2
            18   13  19 2
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   22  24 1
            24    8  12 1
            25   10  17 1
            26   11  16 1
            27   14  19 1


entry: C09644
name: --- - 2',6'-Dihydroxy-4'-methoxydihydrochalcone
formula: C16H16O4
kcf:
ATOM        20
            1   C8y C    -0.6069   -0.6862
            2   C8y C    -1.3241   -1.0966
            3   C8y C    -0.6069    0.1448
            4   C5a C     0.1069   -1.0966
            5   C8x C    -2.0448   -0.6862
            6   O1a O    -1.3241   -1.9276
            7   C8x C    -1.3241    0.5621
            8   O1a O     0.1069    0.5586
            9   C1b C     0.8241   -0.6828
            10  O5a O     0.1069   -1.9276
            11  C8y C    -2.0448    0.1448
            12  C1b C     0.8241    0.1448
            13  O2a O    -2.7621    0.5621
            14  C8y C     1.5448    0.5621
            15  C1a C    -3.4828    0.1448
            16  C8x C     2.2586    0.1448
            17  C8x C     1.5379    1.3897
            18  C8x C     2.9759    0.5621
            19  C8x C     2.2552    1.8035
            20  C8x C     2.9759    1.3897
BOND        21
            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    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20    7  11 2
            21   19  20 1


entry: C09645
name: --- - Cuauhtemone
formula: C15H24O3
kcf:
ATOM        18
            1   C1y C    -0.3207   -0.1483
            2   C1z C    -0.3172    0.6828
            3   C1x C     0.3966   -0.5690
            4   C1z C    -1.0310   -0.5655
            5   C1x C     0.4034    1.0897
            6   C1x C    -1.0310    1.0931
            7   C1a C    -0.3241    1.5103
            8   C2y C     1.1172   -0.1552
            9   C1y C    -1.7517   -0.1483
            10  C1a C    -0.6241   -1.2759
            11  O1a O    -1.4552   -1.2759
            12  C5x C     1.1207    0.6759
            13  C1x C    -1.7517    0.6828
            14  C2c C     1.8276   -0.5690
            15  O1a O    -2.4690   -0.5655
            16  O5x O     1.8379    1.0862
            17  C1a C     2.5448   -0.1517
            18  C1a C     1.8276   -1.3966
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    4  11 1 #Down
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   12  16 2
            16   14  17 1
            17   14  18 1
            18    8  12 1
            19    9  13 1


entry: C09646
name: --- - 7,3'-Dihydroxy-4'-methoxy-8-methylflavan
formula: C17H18O4
kcf:
ATOM        21
            1   C8y C     3.5553  -12.7947
            2   C8y C     3.5518  -13.6223
            3   O2x O     4.2760  -12.3844
            4   C8y C     2.8380  -12.3809
            5   C1x C     4.2691  -14.0430
            6   C8x C     2.8380  -14.0395
            7   C1y C     4.9932  -12.8016
            8   C8y C     2.1208  -12.7947
            9   C1a C     2.8380  -11.5533
            10  C1x C     4.9898  -13.6292
            11  C8x C     2.1208  -13.6223
            12  O1a O     1.4036  -12.3809
            13  C8y C     5.7092  -12.3917
            14  C8x C     5.7139  -11.5637
            15  C8x C     6.4277  -12.8085
            16  C8y C     6.4346  -11.1499
            17  C8x C     7.1484  -12.3982
            18  C8y C     7.1518  -11.5706
            19  O1a O     6.4380  -10.3258
            20  O2a O     7.8656  -11.1568
            21  C1a C     8.5829  -11.5775
BOND        23
            1     5  10 1
            2     6  11 2
            3     8  12 1
            4     7  10 1
            5     8  11 1
            6     7  13 1 #Down
            7     1   2 2
            8     1   3 1
            9     1   4 1
            10    2   5 1
            11    2   6 1
            12    3   7 1
            13    4   8 2
            14    4   9 1
            15   13  14 1
            16   13  15 2
            17   14  16 2
            18   15  17 1
            19   16  18 1
            20   16  19 1
            21   18  20 1
            22   20  21 1
            23   17  18 2


entry: C09647
name: --- - alpha-Cubebene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    -0.0448    0.7207
            2   C1y C    -0.0483   -0.0759
            3   C1y C    -0.7310   -0.4759
            4   C1x C    -0.7310    1.1207
            5   C1y C     0.6483    1.1172
            6   C1y C     0.6414   -0.4793
            7   C2y C    -1.4207   -0.0759
            8   C2x C    -1.4207    0.7207
            9   C1x C     1.3345    0.7138
            10  C1a C     0.6517    1.9103
            11  C1x C     1.3310   -0.0828
            12  C1c C     0.6379   -1.2759
            13  C1a C    -2.1103   -0.4759
            14  C1a C    -0.0552   -1.6724
            15  C1a C     1.3241   -1.6793
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1
            13   12  14 1
            14   12  15 1
            15    2   3 1
            16    7   8 2
            17    9  11 1


entry: C09648
name: --- - beta-Cubebene
formula: C15H24
kcf:
ATOM        15
            1   C1z C    -0.0448    0.7207
            2   C1y C    -0.0483   -0.0759
            3   C1y C    -0.7310   -0.4759
            4   C1x C    -0.7310    1.1207
            5   C1y C     0.6483    1.1172
            6   C1y C     0.6414   -0.4793
            7   C2y C    -1.4207   -0.0759
            8   C1x C    -1.4207    0.7207
            9   C1x C     1.3345    0.7138
            10  C1a C     0.6517    1.9103
            11  C1x C     1.3310   -0.0828
            12  C1c C     0.6379   -1.2759
            13  C2a C    -2.1103   -0.4759
            14  C1a C    -0.0552   -1.6724
            15  C1a C     1.3241   -1.6793
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 2
            13   12  14 1
            14   12  15 1
            15    2   3 1
            16    7   8 1
            17    9  11 1


entry: C09649
name: --- - alpha-Curcumene - Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-
formula: C15H22
comment: (-)-form
kcf:
ATOM        15
            1   C8y C     0.8586    0.0069
            2   C1c C     0.1414    0.4172
            3   C8x C     0.8552   -0.8241
            4   C8x C     1.5793    0.4172
            5   C1b C    -0.5690    0.0000
            6   C1a C     0.1414    1.2483
            7   C8x C     1.5724   -1.2414
            8   C8x C     2.2966    0.0000
            9   C1b C    -1.2862    0.4138
            10  C8y C     2.2931   -0.8310
            11  C2b C    -2.0035   -0.0034
            12  C1a C     3.0069   -1.2483
            13  C2c C    -2.7207    0.4103
            14  C1a C    -3.4379   -0.0069
            15  C1a C    -2.7207    1.2379
BOND        15
            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     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   13  14 1
            14   13  15 1
            15    8  10 1


entry: C09650
name: --- - 7,4'-Dihydroxy-8-methylflavan
formula: C16H16O3
kcf:
ATOM        19
            1   C8y C     3.9839  -12.3770
            2   C8y C     3.9805  -13.2081
            3   O2x O     4.7046  -11.9667
            4   C8y C     3.2667  -11.9633
            5   C1x C     4.6977  -13.6253
            6   C8x C     3.2667  -13.6219
            7   C1y C     5.4184  -12.3839
            8   C8y C     2.5495  -12.3770
            9   C1a C     3.2702  -11.1357
            10  C1x C     5.4150  -13.2115
            11  C8x C     2.5495  -13.2081
            12  O1a O     1.8288  -11.9633
            13  C8y C     6.1391  -11.9736
            14  C8x C     6.8529  -12.3908
            15  C8x C     6.1391  -11.1460
            16  C8x C     7.5736  -11.9805
            17  C8x C     6.8598  -10.7322
            18  C8y C     7.5770  -11.1529
            19  O1a O     8.2977  -10.7391
BOND        21
            1     4   8 2
            2     4   9 1
            3     5  10 1
            4     6  11 2
            5     8  12 1
            6     7  10 1
            7     8  11 1
            8     7  13 1 #Down
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15   13  14 2
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   17  18 1


entry: C09651
name: --- - Cycloeudesmol
formula: C15H26O
kcf:
ATOM        16
            1   C1z C    -0.5621   -0.1207
            2   C1z C     0.8172   -0.1241
            3   C1x C     0.1276   -0.5241
            4   C1z C    -0.5586    0.6759
            5   C1y C    -1.2448   -0.5207
            6   C1x C     0.8207    0.6690
            7   C1d C     1.5069   -0.5276
            8   C1x C     0.1345    1.0690
            9   C1x C    -1.2448    1.0724
            10  C1a C    -0.5655    1.4724
            11  C1x C    -1.9345   -0.1207
            12  C1a C    -1.2517   -1.3138
            13  C1a C     1.5000   -1.3241
            14  C1a C     2.2000   -0.1310
            15  O1a O     2.1931   -0.9276
            16  C1x C    -1.9345    0.6759
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     4   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1 #Up
            12    7  13 1
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    2   3 1 #Up
            17    6   8 1
            18   11  16 1


entry: C09652
name: --- - Daucol
formula: C15H26O2
kcf:
ATOM        17
            1   C1z C    -0.1862   -0.3379
            2   C1z C    -0.4586    0.4207
            3   C1y C    -0.8241   -0.8448
            4   O2x O     0.3862    0.2414
            5   C1x C     0.5862   -0.5966
            6   C1x C    -0.0379    1.1138
            7   C1x C    -1.2724    0.3931
            8   C1a C    -0.8724    1.1276
            9   C1x C    -1.4966   -0.3931
            10  C1c C    -0.7897   -1.6586
            11  C1z C     1.3448    0.6517
            12  C1x C     1.2690   -0.1552
            13  C1y C     0.7655    1.2207
            14  C1a C    -1.4724   -2.0897
            15  C1a C    -0.0690   -2.0310
            16  C1a C     2.1034    0.9552
            17  O1a O     1.0241    1.9897
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10   11   4 1 #Up
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Down
            17    7   9 1
            18   11  12 1
            19   11  13 1


entry: C09653
name: --- - Debneyol
formula: C15H26O2
kcf:
ATOM        17
            1   C1z C    -0.7621    0.0517
            2   C2y C    -0.7586    0.8793
            3   C1x C    -0.0448   -0.3655
            4   C1y C    -1.4690   -0.3621
            5   C1a C    -0.7690   -0.7759
            6   C2x C    -0.0379    1.2931
            7   C1x C    -1.4690    1.2966
            8   C1y C     0.6759    0.0448
            9   C1x C    -2.1897    0.0517
            10  C1a C    -1.4690   -1.1897
            11  C1x C     0.6793    0.8724
            12  C1x C    -2.1897    0.8793
            13  C1d C     1.3931   -0.3724
            14  C1b C     2.1034    0.0448
            15  C1a C     1.3828   -1.2000
            16  O1a O     2.1034   -0.7862
            17  O1a O     2.8207   -0.3655
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   13  16 1 #Up
            16   14  17 1
            17    8  11 1
            18    9  12 1


entry: C09654
name: --- - (+)-Tetrandrine - Tetrandrine
formula: C38H42N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        46
            1   C8y C     9.9520   -8.4258
            2   C8y C    10.6486   -8.8292
            3   C1y C     9.2555   -8.8257
            4   C8y C     9.9555   -7.6223
            5   C8y C    11.3486   -8.4258
            6   O2x O     9.8383  -10.7809
            7   C1x C     9.2520   -9.6292
            8   N1y N     8.5589   -8.4189
            9   C8x C    10.6486   -7.2189
            10  C1x C     9.2624   -7.2154
            11  C8y C    11.3486   -7.6223
            12  O2a O    12.0452   -8.8292
            13  C8y C    10.5555  -11.1464
            14  C8y C     8.5555  -10.0258
            15  C1x C     8.5762   -7.6223
            16  C1a C     7.8624   -8.8085
            17  O2a O    12.0452   -7.2189
            18  C1a C    12.7314   -8.4258
            19  C8x C    10.5969  -11.9499
            20  C8y C    11.2314  -10.7051
            21  C8x C     8.5555  -10.8292
            22  C8x C     7.8624   -9.6189
            23  C1a C    12.7383   -7.6154
            24  C8y C    11.3141  -12.3154
            25  C8x C    11.9520  -11.0775
            26  O2a O    11.1900   -9.9016
            27  C8y C     7.8555  -11.2292
            28  C8x C     7.1624  -10.0189
            29  C8y C    11.9865  -11.8775
            30  C1y C    11.3555  -13.1189
            31  C1a C    11.8658   -9.4671
            32  C8y C     7.1589  -10.8258
            33  O2x O     7.8520  -12.0361
            34  C1x C    12.7038  -12.2327
            35  C1x C    10.6796  -13.5568
            36  N1y N    12.0762  -13.4775
            37  O2a O     6.4658  -11.2189
            38  C8y C     8.5555  -12.4223
            39  C1x C    12.7383  -13.0327
            40  C8y C     9.9658  -13.1947
            41  C1a C    12.1210  -14.2775
            42  C1a C     6.4658  -12.0258
            43  C8x C     9.2451  -12.0016
            44  C8x C     8.5727  -13.2292
            45  C8x C     9.9520  -12.3878
            46  C8x C     9.2796  -13.6120
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   24  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   30  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   36  41 1
            41   37  42 1
            42   38  43 1
            43   38  44 2
            44   40  45 1
            45   40  46 2
            46    9  11 2
            47   10  15 1
            48   25  29 1
            49   28  32 2
            50   36  39 1
            51   43  45 2
            52   44  46 1


entry: C09655
name: --- - Thalicarpine
formula: C41H48N2O8
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        51
            1   C8y C    -1.4000    1.9103
            2   C8y C    -0.6897    2.3207
            3   C8y C    -1.3931    1.0828
            4   C8y C    -2.1207    2.3207
            5   C1y C     0.0276    1.9138
            6   C8y C    -0.6862    3.1517
            7   C8y C    -0.6828    0.6724
            8   C8x C    -2.1034    0.6655
            9   C8y C    -2.1207    3.1517
            10  O2a O    -2.8379    1.9103
            11  C1x C     0.0310    1.0897
            12  N1y N     0.7448    2.3172
            13  C8x C    -1.4000    3.5690
            14  C1x C     0.0345    3.5655
            15  C8x C    -0.6759   -0.1448
            16  C8y C    -2.1000   -0.1552
            17  O2a O    -2.8379    3.5690
            18  C1a C    -3.5552    2.3207
            19  C1x C     0.7483    3.1448
            20  C1a C     1.4586    1.9035
            21  C8y C    -1.3862   -0.5586
            22  O2a O    -2.8172   -0.5655
            23  C1a C    -3.5552    3.1552
            24  O2a O    -1.3828   -1.3828
            25  C1a C    -3.5345   -0.1586
            26  C8y C    -0.6621   -1.7897
            27  C8y C     0.0586   -1.3793
            28  C8x C    -0.6690   -2.6207
            29  C1b C     0.0517   -0.5483
            30  C8x C     0.7690   -1.7966
            31  C8y C     0.0483   -3.0345
            32  C1y C     0.7655   -0.1379
            33  C8y C     0.7655   -2.6276
            34  O2a O     0.0448   -3.8586
            35  C8y C     1.4828   -0.5483
            36  N1y N     0.7655    0.6897
            37  O2a O     1.4793   -3.0310
            38  C1a C    -0.6759   -4.2690
            39  C8y C     2.2000   -0.1379
            40  C8x C     1.4828   -1.3759
            41  C1x C     1.4862    1.1069
            42  C1a C     0.0483    0.2828
            43  C1a C     1.4793   -3.8586
            44  C8x C     2.9172   -0.5517
            45  C1x C     2.2000    0.6897
            46  C8y C     2.2000   -1.7931
            47  C8y C     2.9172   -1.3793
            48  O2a O     2.1966   -2.6172
            49  O2a O     3.6276   -1.7897
            50  C1a C     2.9103   -3.0241
            51  C1a C     4.3448   -1.3690
BOND        57
            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 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 2
            33   31  34 1
            34   32  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 2
            40   36  41 1
            41   36  42 1
            42   37  43 1
            43   39  44 2
            44   39  45 1
            45   40  46 1
            46   44  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51    7  11 1
            52    9  13 1
            53   14  19 1
            54   16  21 1
            55   31  33 1
            56   41  45 1
            57   46  47 2


entry: C09656
name: --- - Thalidasine
formula: C39H44N2O7
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        48
            1   C8y C     8.4201   -6.8199
            2   C8y C     9.1167   -7.2227
            3   C1y C     7.7277   -7.2193
            4   C8y C     8.4236   -6.0207
            5   C8y C     9.8125   -6.8199
            6   O2x O    10.4428   -8.0116
            7   C1x C     7.7242   -8.0151
            8   N1y N     7.0353   -6.8130
            9   C8x C     9.1167   -5.6172
            10  C1x C     7.7346   -5.6138
            11  C8y C     9.8125   -6.0207
            12  O2a O    10.5049   -7.2227
            13  C8y C    10.4118   -9.4592
            14  C8y C     7.0319   -8.4151
            15  C1x C     7.0526   -6.0207
            16  C1a C     6.3430   -7.2020
            17  O2a O    10.5049   -5.6172
            18  C1a C    11.1870   -6.8199
            19  C8y C    10.4462  -10.2551
            20  C8y C     9.6953   -9.0902
            21  C8x C     7.0319   -9.2109
            22  C8x C     6.3430   -8.0047
            23  C1a C    11.1939   -6.0138
            24  C8y C     9.7780  -10.6888
            25  C1x C    11.1594  -10.6060
            26  C8y C     9.0236   -9.5240
            27  O2a O     9.6504   -8.2944
            28  C8y C     6.3361   -9.6102
            29  C8x C     5.6471   -8.4082
            30  C1y C     9.8194  -11.4880
            31  C8x C     9.0650  -10.3267
            32  C1x C    11.1939  -11.4018
            33  O2a O     8.3139   -9.1626
            34  C1a C     8.9408   -7.9323
            35  C8y C     5.6436   -9.2074
            36  O2x O     6.3326  -10.4129
            37  C1x C     9.1477  -11.9260
            38  N1y N    10.5359  -11.8467
            39  C1a C     8.3070   -8.3599
            40  O2a O     4.9547   -9.5999
            41  C8y C     7.0319  -10.7957
            42  C8y C     8.4339  -11.5639
            43  C1a C    10.5807  -12.6426
            44  C1a C     4.9547  -10.3991
            45  C8x C     7.7174  -10.3785
            46  C8x C     7.0491  -11.5984
            47  C8x C     8.4201  -10.7612
            48  C8x C     7.7518  -11.9770
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 2
            22   17  23 1
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 1
            27   21  28 2
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   28  35 1
            35   28  36 1
            36   30  37 1 #Up
            37   30  38 1
            38   33  39 1
            39   35  40 1
            40   36  41 1
            41   37  42 1
            42   38  43 1
            43   40  44 1
            44   41  45 2
            45   41  46 1
            46   42  47 2
            47   42  48 1
            48    9  11 2
            49   10  15 1
            50   26  31 2
            51   29  35 2
            52   32  38 1
            53   45  47 1
            54   46  48 2


entry: C09657
name: --- - Dehydrojuvabione
formula: C16H24O3
kcf:
ATOM        19
            1   C1y C     0.3379    0.1621
            2   C1c C    -0.3759    0.5690
            3   C1x C     0.3345   -0.6690
            4   C1x C     1.0586    0.5690
            5   C1b C    -1.0897    0.1552
            6   C1a C    -0.3759    1.3966
            7   C1x C     1.0517   -1.0897
            8   C2x C     1.7759    0.1517
            9   C5a C    -1.8069    0.5655
            10  C2y C     1.7724   -0.6759
            11  C2b C    -2.5241    0.1517
            12  O5a O    -1.8103    1.3931
            13  C7a C     2.4862   -1.0966
            14  C2c C    -3.2414    0.5621
            15  O7a O     3.2000   -0.6724
            16  O7a O     2.4897   -1.9241
            17  C1a C    -3.9586    0.1483
            18  C1a C    -3.2414    1.3897
            19  C1a C     3.9172   -1.0897
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19    8  10 2


entry: C09658
name: --- - Dehydromyodesmone
formula: C15H18O2
kcf:
ATOM        17
            1   C2y C    17.3581  -14.5949
            2   C2y C    16.5339  -14.5949
            3   C8y C    17.8408  -13.9294
            4   C1x C    17.6133  -15.3811
            5   C5a C    15.8167  -14.1811
            6   C1y C    16.2753  -15.3811
            7   C8x C    18.6650  -13.9674
            8   C8x C    17.6270  -13.1329
            9   C1x C    16.9443  -15.8674
            10  C2b C    15.0995  -14.5915
            11  O5a O    15.8167  -13.3536
            12  C1a C    15.4857  -15.6398
            13  C8x C    18.9615  -13.1984
            14  O2x O    18.3167  -12.6777
            15  C2c C    14.3822  -14.1777
            16  C1a C    13.6650  -14.5880
            17  C1a C    14.3857  -13.3501
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 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1 #Down
            12    7  13 2
            13    8  14 1
            14   10  15 2
            15   15  16 1
            16   15  17 1
            17    6   9 1
            18   13  14 1


entry: C09659
name: --- - Thalmine
formula: C37H40N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C8y C     7.2565   -4.7306
            2   C8y C     7.2530   -5.4795
            3   C1y C     6.6110   -4.3505
            4   C8x C     7.8986   -4.3540
            5   C8y C     7.8986   -5.8485
            6   C1x C     6.5972   -5.8485
            7   C1x C     5.2826   -4.3474
            8   N1y N     5.9765   -4.7306
            9   C8y C     8.5511   -4.7306
            10  O2x O     7.1634   -7.6224
            11  C8y C     8.5511   -5.4795
            12  C1x C     5.9593   -5.4726
            13  C8y C     5.3137   -6.5837
            14  C1a C     4.6405   -4.9858
            15  O2a O     9.1966   -4.3540
            16  C8y C     7.8124   -8.0024
            17  O1a O     9.1966   -5.8485
            18  C8x C     5.9627   -6.9596
            19  C8x C     4.6647   -6.9561
            20  C1a C     9.8345   -4.7272
            21  C8x C     7.8469   -8.7514
            22  C8y C     8.4407   -7.5914
            23  C8x C     5.9627   -7.7086
            24  C8x C     4.6612   -7.7052
            25  C8y C     8.5200   -9.0859
            26  C8x C     9.1028   -7.9334
            27  O2a O     8.4028   -6.8458
            28  C8y C     5.3102   -8.0782
            29  C1y C     8.5580   -9.8280
            30  C8y C     9.1414   -8.6790
            31  C1a C     9.0686   -6.5291
            32  O2x O     5.3102   -8.8100
            33  C1x C     7.9262  -10.2384
            34  N1y N     9.2241  -10.1659
            35  C1x C     9.8035   -9.0100
            36  C8y C     6.5972   -8.7962
            37  C8y C     7.2634   -9.9004
            38  C1x C     9.8345   -9.7522
            39  C1a C     9.2172  -10.9011
            40  C8y C     5.9627   -9.1824
            41  C8x C     7.2530   -9.1514
            42  C8x C     6.6282  -10.2866
            43  C8x C     5.9731   -9.9315
            44  O2a O     5.2137   -9.1790
            45  C1a C     5.2102   -9.9211
BOND        51
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   16  21 2
            21   16  22 1
            22   18  23 2
            23   19  24 1
            24   21  25 1
            25   22  26 2
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   36  40 2
            40   36  41 1
            41   37  42 1
            42   40  43 1
            43   40  44 1
            44   44  45 1
            45    8  12 1
            46    9  11 1
            47   24  28 2
            48   26  30 1
            49   35  38 1
            50   37  41 2
            51   42  43 2


entry: C09660
name: --- - Dehydrongaione
formula: C15H20O3
kcf:
ATOM        18
            1   C1y C    15.2976   -7.6913
            2   C8y C    15.9549   -7.1982
            3   O2x O    14.6321   -7.2054
            4   C1x C    15.0419   -8.4769
            5   C8x C    16.7792   -7.2276
            6   C8x C    15.7299   -6.4040
            7   C1z C    13.9648   -7.6862
            8   C1x C    14.2165   -8.4717
            9   C8x C    17.0597   -6.4552
            10  O2x O    16.4126   -5.9427
            11  C1b C    13.2509   -8.1001
            12  C1a C    13.7612   -6.8829
            13  C5a C    12.5371   -7.6898
            14  C2b C    11.8198   -8.1070
            15  O5a O    12.5371   -6.8587
            16  C2c C    11.1060   -7.6932
            17  C1a C    10.3888   -8.1105
            18  C1a C    11.1026   -6.8622
BOND        19
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Up
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   16  17 1
            17   16  18 1
            18    7   8 1
            19    9  10 1


entry: C09661
name: --- - Thalsimine
formula: C38H40N2O7
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        47
            1   C8y C    10.4513   -8.4669
            2   C8y C    11.1478   -8.8704
            3   C8y C    10.4547   -7.6635
            4   C1y C     9.7547   -8.8669
            5   C8y C    11.8478   -8.4669
            6   O2x O    10.3375  -10.8221
            7   C8y C    11.1478   -7.2600
            8   C1x C     9.7616   -7.2566
            9   C1x C     9.7513   -9.6704
            10  N1y N     9.0582   -8.4600
            11  C8y C    11.8478   -7.6635
            12  O2a O    12.5444   -8.8704
            13  C8y C    11.0547  -11.1876
            14  O2a O    11.1444   -6.4635
            15  C1x C     9.0754   -7.6635
            16  C8y C     9.0547  -10.0669
            17  C1a C     8.3616   -8.8497
            18  O2a O    12.5444   -7.2600
            19  C1a C    13.2306   -8.4669
            20  C8x C    11.0961  -11.9945
            21  C8y C    11.7306  -10.7462
            22  C1a C    11.8341   -6.0698
            23  C8x C     9.0547  -10.8738
            24  C8x C     8.3616   -9.6600
            25  C1a C    13.2375   -7.6566
            26  C8y C    11.8134  -12.3566
            27  C8x C    12.4513  -11.1186
            28  O2a O    11.6892   -9.9428
            29  C8y C     8.3547  -11.2773
            30  C8x C     7.6616  -10.0600
            31  C8y C    12.4858  -11.9186
            32  C2y C    11.8547  -13.1600
            33  C1a C    12.3651   -9.5083
            34  C8y C     7.6582  -10.8704
            35  O2x O     8.3513  -12.0807
            36  C1x C    13.2030  -12.2738
            37  C1x C    11.1789  -13.6014
            38  N2x N    12.5754  -13.5186
            39  O2a O     6.9651  -11.2669
            40  C8y C     9.0547  -12.4635
            41  C1x C    13.2375  -13.0773
            42  C8y C    10.4651  -13.2359
            43  C1a C     6.9651  -12.0669
            44  C8x C     9.7444  -12.0462
            45  C8x C     9.0720  -13.2704
            46  C8x C    10.4513  -12.4290
            47  C8x C     9.7789  -13.6531
BOND        53
            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 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 2
            20   13  21 1
            21   14  22 1
            22   16  23 1
            23   16  24 2
            24   18  25 1
            25   20  26 1
            26   21  27 2
            27   21  28 1
            28   23  29 2
            29   24  30 1
            30   26  31 2
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   31  36 1
            36   32  37 1
            37   32  38 2
            38   34  39 1
            39   35  40 1
            40   36  41 1
            41   37  42 1
            42   39  43 1
            43   40  44 2
            44   40  45 1
            45   42  46 2
            46   42  47 1
            47    7  11 2
            48   10  15 1
            49   27  31 1
            50   30  34 2
            51   38  41 1
            52   44  46 1
            53   45  47 2


entry: C09662
name: --- - Diacetoxyscirpenol
formula: C19H26O7
kcf:
ATOM        26
            1   C1z C    10.1575   -7.8723
            2   C1z C     9.4758   -8.2625
            3   C1y C    10.1569   -7.0801
            4   O2x O     9.6224   -7.2411
            5   C1x C     9.3339   -7.8581
            6   C1z C     8.7931   -7.8689
            7   C1y C    10.9422   -8.2639
            8   C1a C     9.4689   -9.0513
            9   C1y C    10.9499   -7.0801
            10  O2x O     9.4826   -6.6864
            11  C1y C     8.7966   -7.0766
            12  C1x C     8.1112   -8.2591
            13  C1b C     9.0495   -8.5833
            14  C2x C     8.1112   -6.6830
            15  C1x C     7.4251   -7.8689
            16  C2y C     7.4251   -7.0766
            17  C1a C     6.7432   -6.6830
            18  O7a O    11.6610   -8.6285
            19  C7a C    12.3519   -8.2291
            20  C1a C    13.0414   -8.6250
            21  O7a O    12.3519   -7.4292
            22  C1a C     8.2110  -10.6208
            23  C7a C     8.2110   -9.8250
            24  O7a O     7.5214   -9.4208
            25  O7a O     8.9007   -9.4201
            26  O1a O    11.5268   -6.5069
BOND        29
            1     7  18 1 #Up
            2     1   2 1
            3    18  19 1
            4     1   3 1
            5    19  20 1
            6     1   4 1 #Down
            7    19  21 2
            8     1   5 1
            9     2   6 1
            10    2   7 1
            11    2   8 1 #Up
            12    3   9 1
            13    3  10 1
            14    6  11 1
            15    6  12 1
            16    6  13 1 #Down
            17   11  14 1
            18   12  15 1
            19   14  16 2
            20   16  17 1
            21    4   5 1
            22    7   9 1
            23   22  23 1
            24   23  25 1
            25   10  11 1
            26   23  24 2
            27   15  16 1
            28   13  25 1
            29    9  26 1 #Down


entry: C09663
name: --- - alpha-Eudesmol
formula: C15H26O
kcf:
ATOM        16
            1   C1y C    -0.5828   -0.1241
            2   C1z C    -0.5793    0.7034
            3   C1x C     0.1310   -0.5448
            4   C2y C    -1.2966   -0.5414
            5   C1x C     0.1414    1.1138
            6   C1x C    -1.2966    1.1172
            7   C1a C    -0.5897    1.5345
            8   C1y C     0.8517   -0.1310
            9   C2x C    -2.0172   -0.1241
            10  C1a C    -1.2966   -1.3724
            11  C1x C     0.8552    0.6966
            12  C1x C    -2.0172    0.7034
            13  C1d C     1.5655   -0.5517
            14  C1a C     1.5621   -1.3793
            15  C1a C     2.2862   -0.1379
            16  O1a O     2.2793   -0.9621
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1 #Up
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1
            17    9  12 1


entry: C09664
name: --- - beta-Eudesmol
formula: C15H26O
kcf:
ATOM        16
            1   C1y C    -0.5828   -0.1241
            2   C1z C    -0.5793    0.7034
            3   C1x C     0.1310   -0.5448
            4   C2y C    -1.2966   -0.5414
            5   C1x C     0.1414    1.1138
            6   C1x C    -1.2966    1.1172
            7   C1a C    -0.5897    1.5345
            8   C1y C     0.8517   -0.1310
            9   C1x C    -2.0172   -0.1241
            10  C2a C    -1.2966   -1.3724
            11  C1x C     0.8552    0.6966
            12  C1x C    -2.0172    0.7034
            13  C1d C     1.5655   -0.5517
            14  C1a C     1.5621   -1.3793
            15  C1a C     2.2862   -0.1379
            16  O1a O     2.2793   -0.9621
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1 #Up
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1
            17    9  12 1


entry: C09665
name: --- - alpha-Farnesene
formula: C15H24
kcf:
ATOM        15
            1   C2c C    -0.2862    0.0000
            2   C2b C     0.4276   -0.4172
            3   C1b C    -1.0000   -0.4172
            4   C1a C    -0.2862    0.8310
            5   C1b C     1.1448    0.0000
            6   C1b C    -1.7172    0.0000
            7   C2b C     1.8621   -0.4172
            8   C2b C    -2.4345   -0.4172
            9   C2c C     2.5793    0.0000
            10  C2c C    -3.1517    0.0000
            11  C2b C     3.2931   -0.4172
            12  C1a C     2.5793    0.8310
            13  C1a C    -3.8690   -0.4172
            14  C1a C    -3.1517    0.8310
            15  C2a C     4.0103    0.0000
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2


entry: C09666
name: --- - beta-Farnesene
formula: C15H24
kcf:
ATOM        15
            1   C2c C    -0.2862    0.0000
            2   C2b C     0.4276   -0.4172
            3   C1b C    -1.0000   -0.4172
            4   C1a C    -0.2862    0.8310
            5   C1b C     1.1448    0.0000
            6   C1b C    -1.7172    0.0000
            7   C1b C     1.8621   -0.4172
            8   C2b C    -2.4345   -0.4172
            9   C2c C     2.5793    0.0000
            10  C2c C    -3.1517    0.0000
            11  C2b C     3.2931   -0.4172
            12  C2a C     2.5793    0.8310
            13  C1a C    -3.8690   -0.4172
            14  C1a C    -3.1517    0.8310
            15  C2a C     4.0103    0.0000
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 2


entry: C09667
name: --- - Tiliacorine
formula: C36H36N2O5
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        43
            1   C8y C     9.1121  -14.1156
            2   C8y C     9.8190  -14.5225
            3   C8y C     9.1155  -13.3053
            4   C1y C     8.4121  -14.5225
            5   C8y C    10.5224  -14.1156
            6   O2x O     9.8155  -15.3363
            7   C8x C     9.8190  -12.8984
            8   C1x C     8.4190  -12.8949
            9   C1x C     8.4086  -15.3329
            10  N1y N     7.7086  -14.1087
            11  C8y C    10.5224  -13.3053
            12  O2x O    11.2293  -14.5260
            13  C8y C    10.5155  -15.7467
            14  C1x C     7.7259  -13.3053
            15  C8y C     7.7017  -15.7329
            16  C1a C     7.0017  -14.5053
            17  O2a O    11.2259  -12.8984
            18  C8y C    11.2017  -15.3053
            19  C8x C    10.5569  -16.5605
            20  C8x C     7.7155  -16.5432
            21  C8x C     6.9948  -15.3329
            22  C1a C    11.9293  -13.2984
            23  C8x C    11.9293  -15.6777
            24  C8y C    11.2879  -16.9294
            25  C8y C     7.0155  -16.9605
            26  C8x C     6.2983  -15.7501
            27  C8y C    11.9638  -16.4846
            28  C1y C    11.3224  -17.7398
            29  C8y C     8.5293  -17.7777
            30  C8y C     6.3086  -16.5639
            31  C1x C    12.6879  -16.8467
            32  C1x C    10.6259  -18.1398
            33  N1y N    12.0534  -18.1053
            34  C8x C     9.2224  -17.3570
            35  C8y C     8.5500  -18.5846
            36  O2a O     5.6155  -16.9777
            37  C1x C    12.7224  -17.6536
            38  C8y C     9.9293  -17.7398
            39  C1a C    12.1052  -18.9122
            40  C8x C     9.2603  -18.9708
            41  O1a O     7.8741  -19.0294
            42  C1a C     5.6224  -17.7846
            43  C8x C     9.9500  -18.5467
BOND        50
            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 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   15  21 1
            21   17  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1 #Up
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   33  39 1
            39   35  40 1
            40   35  41 1
            41   36  42 1
            42   38  43 1
            43    7  11 2
            44   10  14 1
            45   13  18 1
            46   24  27 2
            47   26  30 1
            48   33  37 1
            49   34  38 2
            50   40  43 2


entry: C09668
name: --- - Fumagillin
formula: C26H34O7
kcf:
ATOM        33
            1   C1z C    -2.6069    1.3069
            2   C1y C    -1.8862    0.8897
            3   C1x C    -2.1966    2.0276
            4   O2x O    -3.0276    2.0172
            5   C1x C    -3.3207    0.8897
            6   C1z C    -1.1759    1.3069
            7   C1y C    -1.8862    0.0586
            8   C1x C    -3.3207    0.0586
            9   C1y C    -0.4586    0.8931
            10  O2x O    -0.4655    1.7207
            11  C1a C    -1.1793    2.1345
            12  C1y C    -2.6034   -0.3517
            13  O2a O    -1.1690   -0.3517
            14  C1b C     0.2586    1.3103
            15  O7a O    -2.6034   -1.1828
            16  C1a C    -0.4517    0.0690
            17  C2b C     0.9759    0.8966
            18  C7a C    -1.8862   -1.5897
            19  C2c C     1.6931    1.3138
            20  C2b C    -1.1690   -1.1724
            21  O7a O    -1.8828   -2.4207
            22  C1a C     2.4103    0.9000
            23  C1a C     1.6897    2.1448
            24  C2b C    -0.4517   -1.5862
            25  C2b C     0.2621   -1.1690
            26  C2b C     0.9793   -1.5828
            27  C2b C     1.6965   -1.1655
            28  C2b C     2.4138   -1.5793
            29  C2b C     3.1241   -1.1621
            30  C2b C     3.8414   -1.5724
            31  C6a C     4.5586   -1.1552
            32  O6a O     5.2759   -1.5690
            33  O6a O     4.5586   -0.3276
BOND        35
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    6  11 1 #Down
            11    7  12 1
            12    7  13 1 #Down
            13    9  14 1 #Down
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33    3   4 1
            34    8  12 1
            35    9  10 1 #Up


