# compounds

entry: C09251
name: --- - Vincamine
formula: C21H26N2O3
kcf:
ATOM        26
            1   C8x C    13.6521  -12.6660
            2   C8x C    13.6408  -13.4825
            3   C8x C    14.3387  -13.9007
            4   C8x C    14.3656  -12.2633
            5   C8y C    15.0676  -12.6857
            6   C8y C    15.0563  -13.5022
            7   C8y C    15.8647  -12.3546
            8   C1x C    16.2759  -11.5976
            9   C1x C    17.0919  -11.5134
            10  C1z C    16.5759  -14.4083
            11  C1x C    17.3848  -14.3214
            12  C1y C    17.2331  -12.9198
            13  C1z C    17.7098  -13.5768
            14  C1x C    18.5148  -13.4917
            15  C1x C    18.8430  -12.7538
            16  C1x C    18.3663  -12.0969
            17  N1y N    17.5655  -12.1820
            18  C1b C    18.1821  -14.2267
            19  C1a C    18.9849  -14.1372
            20  N4y N    16.0805  -13.7981
            21  C8y C    16.4267  -13.0080
            22  C7a C    16.2667  -15.1500
            23  O7a O    15.4625  -15.2542
            24  O7a O    16.8375  -15.7209
            25  O1a O    15.7583  -14.4000
            26  C1a C    16.6239  -16.5177
BOND        30
            1     5   6 2
            2    21   7 2
            3     7   5 1
            4    17   9 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 1
            10   17  12 1
            11    8   7 1
            12   13  18 1 #Down
            13    8   9 1
            14   18  19 1
            15   20  10 1
            16    1   2 1
            17    6  20 1
            18    2   3 2
            19   20  21 1
            20    3   6 1
            21   10  22 1 #Down
            22    5   4 1
            23   22  23 2
            24   10  11 1
            25   11  13 1
            26   22  24 1
            27   12  21 1
            28    4   1 2
            29   10  25 1 #Up
            30   24  26 1


entry: C09252
name: --- - Voacamine
formula: C43H52N4O5
kcf:
ATOM        52
            1   C2b C    -0.1490  -11.3931
            2   C1a C     0.3713  -10.7595
            3   C1x C     1.8030  -13.6782
            4   C1y C     1.0665  -13.2968
            5   C1y C     0.8154  -12.5081
            6   C1y C     1.1899  -11.7790
            7   C1x C     1.9760  -11.5270
            8   C1y C     2.7125  -11.9083
            9   C8y C     2.9678  -12.6992
            10  C8y C     2.5890  -13.4303
            11  N4x N     3.7842  -12.8363
            12  C8y C     3.9047  -13.6553
            13  C8y C     3.1703  -14.0157
            14  C8x C     3.1151  -14.8367
            15  C8x C     3.8026  -15.2974
            16  C8x C     4.5412  -14.9329
            17  C8x C     4.5923  -14.1119
            18  N1y N     0.2861  -13.5869
            19  C1x C    -0.1987  -12.9151
            20  C2y C     0.1428  -12.1627
            21  C7a C     1.6416  -12.5042
            22  O7a O     1.6375  -13.3333
            23  C1a C     2.3541  -12.9167
            24  O7a O     2.0500  -11.7875
            25  C1a C     0.0666  -14.3833
            26  C1z C     6.3997  -11.2535
            27  C1y C     6.8326  -10.6739
            28  C1x C     6.9798  -11.7165
            29  C1y C     7.5053  -11.1043
            30  C1y C     7.9832  -10.5986
            31  C1x C     8.6041  -11.0726
            32  C1b C     8.2235   -9.8012
            33  C8y C     4.5820  -10.8306
            34  N4x N     5.2621  -11.7885
            35  C8y C     4.5828  -11.5506
            36  C8x C     3.9551  -10.4710
            37  C8x C     3.9551  -11.9186
            38  C8y C     3.3377  -10.8306
            39  C8y C     3.3377  -11.5506
            40  C8y C     5.6864  -11.2055
            41  C8y C     5.2746  -10.6201
            42  C1x C     5.4746   -9.9255
            43  C1x C     6.1393   -9.6534
            44  N1y N     6.7659   -9.9999
            45  C1x C     7.2875   -9.0292
            46  C7a C     6.1917  -12.0167
            47  O7a O     6.7541  -12.5750
            48  C1a C     6.5459  -13.3458
            49  O7a O     5.4209  -12.2209
            50  C1a C     9.0346   -9.6109
            51  O2a O     2.7166  -10.4750
            52  C1a C     2.0958  -10.8292
BOND        60
            1     6   5 1 #Up
            2    18  25 1
            3     6   7 1
            4     7   8 1
            5     8   9 1
            6    10   3 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  16 1
            11   16  17 2
            12   17  12 1
            13    4  18 1
            14    1   2 1
            15   18  19 1
            16    3   4 1
            17   19  20 1
            18   20   6 1
            19    1  20 2
            20    9  10 2
            21   10  13 1
            22    5  21 1
            23   12  11 1
            24   21  22 1
            25   11   9 1
            26   28  29 1
            27   30  31 1
            28   26  27 1
            29   26  28 1
            30   27  30 1
            31   41  33 1
            32   40  34 1
            33   33  35 2
            34   33  36 1
            35   35  37 1
            36   36  38 2
            37   37  39 2
            38   34  35 1
            39   38  39 1
            40   40  41 2
            41   41  42 1
            42   40  26 1
            43   42  43 1
            44   43  44 1
            45   27  44 1
            46   44  45 1 #Up
            47   26  46 1 #Down
            48   46  47 1
            49   47  48 1
            50   46  49 2
            51   29  45 1 #Up
            52   29  31 1
            53   32  50 1
            54   30  32 1 #Up
            55   22  23 1
            56    4   5 1 #Up
            57   38  51 1
            58   21  24 2
            59   51  52 1
            60   39   8 1


entry: C09253
name: --- - Vobasine
formula: C21H24N2O3
kcf:
ATOM        26
            1   C2b C    18.7717  -13.7456
            2   C1a C    19.1082  -14.4957
            3   C1x C    15.8593  -14.4796
            4   C1y C    16.5270  -13.9873
            5   C1y C    17.3455  -14.1114
            6   C1y C    17.8319  -14.7712
            7   C1x C    17.7103  -15.5858
            8   C5x C    17.0384  -16.0823
            9   C8y C    16.2160  -15.9568
            10  C8y C    15.7335  -15.2943
            11  N4x N    15.7320  -16.6275
            12  C8y C    14.9444  -16.3689
            13  C8y C    14.9483  -15.5466
            14  C8x C    14.2353  -15.1376
            15  C8x C    13.5224  -15.5465
            16  C8x C    13.5184  -16.3688
            17  C8x C    14.2274  -16.7819
            18  N1y N    16.6162  -13.1608
            19  C1x C    17.4321  -13.0230
            20  C2y C    17.9522  -13.6664
            21  C7a C    17.0472  -14.8839
            22  O7a O    16.2711  -14.5846
            23  C1a C    15.8084  -12.9416
            24  C1a C    16.4875  -15.3833
            25  O5x O    17.0334  -16.9083
            26  O7a O    17.1917  -15.4875
BOND        29
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4    10   3 1
            5    12  13 2
            6    13  14 1
            7    14  15 2
            8    15  16 1
            9    16  17 2
            10   17  12 1
            11    4  18 1
            12    1   2 1
            13   18  19 1
            14    3   4 1
            15   19  20 1
            16   20   6 1
            17    1  20 2
            18    9  10 2
            19    5  21 1
            20   10  13 1
            21   21  22 1
            22   12  11 1
            23   18  23 1
            24   11   9 1
            25   22  24 1
            26    4   5 1 #Up
            27    8  25 2
            28    6   5 1 #Up
            29   21  26 2


entry: C09254
name: --- - Vobtusine
formula: C43H50N4O6
kcf:
ATOM        53
            1   C1z C     5.4014  -14.0173
            2   C1y C     5.3877  -13.2018
            3   C2y C     6.1081  -14.4102
            4   C8y C     4.7191  -15.2326
            5   C1x C     4.5685  -14.1408
            6   N1y N     4.6701  -12.8069
            7   C2y C     6.8072  -13.9909
            8   N1x N     6.1178  -15.2188
            9   C8y C     5.4241  -15.6285
            10  C8x C     4.0267  -15.6470
            11  C1x C     4.2350  -13.4819
            12  C1x C     6.8023  -13.1810
            13  C1x C     4.6578  -11.9889
            14  C8x C     5.4369  -16.4387
            15  C8x C     4.0385  -16.4449
            16  C1z C     5.3599  -11.5642
            17  C8x C     4.7435  -16.8407
            18  C1z C     5.3540   -9.1290
            19  C1y C     6.0585   -8.7178
            20  C8y C     3.9603   -9.1290
            21  C1x C     4.8387   -8.4633
            22  N1y N     6.0516   -7.8988
            23  C8y C     3.9603   -9.9376
            24  C8x C     3.2600   -8.7281
            25  C1x C     5.2499   -7.8499
            26  C1x C     6.7691   -9.9411
            27  C1x C     6.7587   -7.4876
            28  C8x C     3.2600  -10.3454
            29  C8x C     2.5701   -9.1290
            30  C1x C     7.4728   -7.8919
            31  C8y C     2.5701   -9.9376
            32  O2a O     1.8767  -10.3350
            33  C1a C     1.1867   -9.9307
            34  C1y C     6.0654  -10.3419
            35  C1z C     5.3593   -9.9346
            36  N1y N     4.6536  -10.3424
            37  C1x C     4.6539  -11.1575
            38  C1x C     6.0656  -11.1570
            39  C1y C     6.0724  -11.9681
            40  C1z C     6.0856  -12.7896
            41  C1x C     6.8710  -13.0309
            42  C1x C     7.3430  -12.3585
            43  O2x O     6.8495  -11.7017
            44  C1y C     7.4694   -8.7109
            45  C1z C     6.7589   -9.1245
            46  C1x C     6.9327   -9.9280
            47  C1x C     7.7506  -10.0109
            48  O2x O     8.0823   -9.2588
            49  C7a C     7.5167  -14.4000
            50  O7a O     8.2292  -13.9875
            51  C1a C     8.9417  -14.4000
            52  O7a O     7.5125  -15.2250
            53  O1a O     5.3542  -10.7583
BOND        65
            1    39  16 1
            2    18  19 1
            3    18  35 1
            4    18  20 1
            5    18  21 1 #Up
            6    19  45 1
            7    19  22 1
            8    20  23 2
            9    20  24 1
            10   21  25 1
            11   45  26 1
            12   22  27 1
            13   23  28 1
            14   24  29 2
            15   44  30 1
            16   28  31 2
            17   31  32 1
            18   32  33 1
            19   22  25 1
            20   34  26 1
            21   36  23 1
            22   27  30 1
            23   29  31 1
            24   14  17 2
            25    6  11 1
            26    7  12 1
            27    8   9 1
            28   13  16 1
            29   34  35 1
            30   35  36 1
            31   36  37 1
            32   16  37 1 #Up
            33   16  38 1 #Down
            34   38  34 1
            35   15  17 1
            36    1   2 1
            37    1   3 1
            38   39  40 1
            39   40  41 1 #Down
            40   41  42 1
            41   42  43 1
            42   43  39 1
            43    1   4 1
            44    1   5 1 #Up
            45    2  40 1
            46    2   6 1
            47    3   7 2
            48   44  45 1
            49   45  46 1 #Down
            50   46  47 1
            51   47  48 1
            52   48  44 1
            53    3   8 1
            54    7  49 1
            55    4   9 2
            56   49  50 1
            57    4  10 1
            58   50  51 1
            59    5  11 1
            60   49  52 2
            61   40  12 1
            62    6  13 1
            63    9  14 1
            64   35  53 1 #Up
            65   10  15 2


entry: C09255
name: --- - Vomicine
formula: C22H24N2O4
kcf:
ATOM        28
            1   C1z C     4.6003  -12.5004
            2   C1y C     5.0727  -13.1039
            3   C8y C     3.8934  -12.7970
            4   C5x C     4.8831  -11.7970
            5   C1x C     4.0555  -11.9625
            6   C1y C     5.8245  -12.9935
            7   N1y N     4.7934  -13.7866
            8   C8y C     3.8831  -13.5280
            9   C8x C     3.2658  -12.4211
            10  C1x C     5.6383  -11.6866
            11  O5x O     4.3383  -11.2487
            12  C1x C     3.7934  -10.6418
            13  C1y C     6.1107  -12.2866
            14  C1y C     6.1796  -13.6797
            15  C5x C     5.2314  -14.3315
            16  C8y C     3.2452  -13.8763
            17  C8x C     2.6314  -12.7832
            18  N1y N     4.7969  -10.2590
            19  C2y C     6.8452  -12.1004
            20  C1x C     5.9452  -14.2522
            21  O2x O     6.9348  -13.8108
            22  O5x O     4.9348  -14.9832
            23  C8x C     2.6176  -13.5108
            24  O1a O     3.2382  -14.6418
            25  C1x C     5.8314  -10.5349
            26  C1a C     4.7969   -9.1797
            27  C2x C     7.4727  -12.5453
            28  C1x C     7.5107  -13.3039
BOND        33
            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 2
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 2
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   18  25 1
            25   18  26 1
            26   19  27 2
            27   21  28 1
            28    7   8 1
            29   10  13 1
            30   15  20 1
            31   17  23 1
            32   19  25 1
            33   27  28 1


entry: C09256
name: --- - Yohimbine
formula: C21H26N2O3
kcf:
ATOM        26
            1   C8x C     1.6918  -10.9541
            2   C8x C     1.7114  -11.7704
            3   C8x C     2.4288  -12.1576
            4   C8x C     2.3854  -10.5247
            5   C8y C     3.1070  -10.9158
            6   C8y C     3.1266  -11.7322
            7   C1x C     4.9919   -9.7488
            8   C1x C     4.1776   -9.8670
            9   N1y N     5.4952  -10.3875
            10  C1y C     5.1894  -11.1513
            11  C1x C     5.6961  -11.7956
            12  C1x C     6.3079  -10.2722
            13  C1y C     6.8146  -10.9165
            14  C1y C     6.5086  -11.6764
            15  C1y C     7.0119  -12.3188
            16  C1y C     7.8211  -12.2055
            17  C1x C     8.1271  -11.4498
            18  C1x C     7.6238  -10.8033
            19  C7a C     6.6842  -13.1119
            20  C8y C     4.3834  -11.2736
            21  C8y C     3.8754  -10.6341
            22  N4x N     3.9287  -11.9519
            23  O1a O     8.4292  -12.8125
            24  O7a O     7.2000  -13.7875
            25  C1a C     6.8708  -14.5791
            26  O7a O     5.8500  -13.3291
BOND        30
            1     1   2 1
            2    20  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 1
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  21 1
            12   15  19 1 #Down
            13    2   3 2
            14    3   6 1
            15    5   4 1
            16   20  21 2
            17   21   5 1
            18    6  22 1
            19   22  20 1
            20    4   1 2
            21   16  23 1 #Down
            22    9  10 1
            23   19  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   19  26 2
            28   13  12 1
            29   12   9 1
            30    5   6 2


entry: C09257
name: --- - Decuroside III
formula: C26H34O14
kcf:
ATOM        40
            1   C8y C     7.8974  -10.0795
            2   C8y C     7.9181  -10.9060
            3   C1x C     7.1055   -9.8471
            4   C8x C     8.5914   -9.6526
            5   C8x C     8.6370  -11.2950
            6   O2x O     7.1400  -11.1764
            7   C1y C     6.6364  -10.5238
            8   C8y C     9.3137  -10.0485
            9   C8y C     9.3386  -10.8647
            10  C1d C     5.9245  -10.1140
            11  C8x C    10.0118   -9.6173
            12  O7x O    10.0498  -11.2496
            13  O2a O     5.2056  -10.5204
            14  C8x C    10.7272  -10.0140
            15  C8y C    10.7478  -10.8260
            16  C1y C     4.5047  -10.9336
            17  O7x O    11.4702  -11.2185
            18  O2x O     3.7963  -10.5238
            19  C1y C     4.5047  -11.7566
            20  C1y C     3.0802  -10.9336
            21  C1y C     3.7963  -12.1664
            22  O1a O     5.2125  -12.1664
            23  C1y C     3.0802  -11.7566
            24  C1b C     2.3683  -10.5238
            25  O1a O     3.7998  -12.9859
            26  O2a O     2.2296  -12.2774
            27  O1a O     1.6564  -10.9336
            28  C1y C     1.5177  -12.6837
            29  O2x O     0.8093  -12.2739
            30  C1y C     1.5177  -13.5067
            31  C1y C     0.0939  -12.6837
            32  C1y C     0.8093  -13.9165
            33  O1a O     2.2296  -13.9165
            34  C1y C     0.0939  -13.5067
            35  C1b C    -0.6139  -12.2739
            36  O1a O     0.8093  -14.7360
            37  O1a O    -0.6139  -13.9165
            38  O1a O    -1.3224  -12.6837
            39  C1a C     6.3985   -9.4224
            40  C1a C     5.4016   -9.4242
BOND        44
            1     1   4 2
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     7  10 1
            8     8  11 1
            9     9  12 1
            10   10  13 1
            11   11  14 2
            12   12  15 1
            13   16  13 1 #Up
            14   15  17 2
            15   16  18 1
            16   16  19 1
            17   18  20 1
            18   19  21 1
            19   19  22 1 #Down
            20   20  23 1
            21   20  24 1 #Up
            22   21  25 1 #Up
            23   23  26 1 #Down
            24   24  27 1
            25   28  26 1 #Down
            26   28  29 1
            27   28  30 1
            28   29  31 1
            29   30  32 1
            30   30  33 1 #Down
            31   31  34 1
            32   31  35 1 #Up
            33   32  36 1 #Up
            34   34  37 1 #Down
            35   35  38 1
            36    6   7 1
            37    8   9 2
            38   14  15 1
            39   21  23 1
            40   32  34 1
            41    1   2 1
            42   10  39 1
            43    1   3 1
            44   10  40 1


entry: C09258
name: --- - Decursin
formula: C19H20O5
kcf:
ATOM        24
            1   C8y C     5.7776  -11.5676
            2   C8y C     5.7707  -12.3951
            3   C8x C     6.4879  -11.1572
            4   C1x C     5.0672  -11.1503
            5   C8x C     6.4810  -12.8055
            6   O2x O     5.0569  -12.8020
            7   C8y C     7.2017  -11.5710
            8   C1y C     4.3500  -11.5572
            9   C8y C     7.1948  -12.3917
            10  C1z C     4.3431  -12.3848
            11  C8x C     7.9190  -11.1676
            12  O7a O     3.6431  -11.1400
            13  O7x O     7.9086  -12.8055
            14  C1a C     3.6293  -12.7883
            15  C1a C     4.3328  -13.2745
            16  C8x C     8.6259  -11.5814
            17  C7a C     2.9293  -11.5469
            18  C8y C     8.6190  -12.4020
            19  C2b C     2.2155  -11.1262
            20  O7a O     2.9224  -12.3676
            21  O7x O     9.3328  -12.8158
            22  C2c C     1.5052  -11.5331
            23  C1a C     0.7948  -11.1158
            24  C1a C     1.4983  -12.3538
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1 #Up
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 2
            21   19  22 2
            22   22  23 1
            23   22  24 1
            24    7   9 2
            25    8  10 1
            26   16  18 1


entry: C09259
name: --- - Decursinol
formula: C14H14O4
kcf:
ATOM        18
            1   C1z C     2.9559  -12.3418
            2   C1y C     2.9559  -11.5211
            3   O2x O     3.6697  -12.7487
            4   C1a C     2.2421  -12.7487
            5   C1a C     2.9628  -13.3073
            6   C1x C     3.6697  -11.1073
            7   O1a O     2.2421  -11.1073
            8   C8y C     4.3663  -12.3384
            9   C8y C     4.3732  -11.5177
            10  C8x C     5.0697  -12.7556
            11  C8x C     5.0904  -11.1142
            12  C8y C     5.7835  -12.3522
            13  C8y C     5.7939  -11.5349
            14  O7x O     6.4835  -12.7694
            15  C8x C     6.5077  -11.1349
            16  C8y C     7.1973  -12.3763
            17  C8x C     7.2111  -11.5591
            18  O7x O     7.9042  -12.7935
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    8   9 1
            19   12  13 2
            20   16  17 1


entry: C09260
name: --- - Dihydrosamidin
formula: C21H24O7
kcf:
ATOM        28
            1   C8y C     5.3997  -11.2576
            2   C1y C     5.4169  -12.0818
            3   C8y C     6.1066  -10.8197
            4   C8y C     4.6790  -10.8611
            5   C1y C     4.7100  -12.5094
            6   O7a O     6.1376  -12.4818
            7   C8y C     6.0893   -9.9956
            8   O7x O     6.8307  -11.2163
            9   O2x O     3.9721  -11.2852
            10  C8x C     4.6549  -10.0335
            11  C1z C     3.9893  -12.1094
            12  O7a O     4.7273  -13.3335
            13  C7a C     6.1549  -13.3059
            14  C8x C     5.3583   -9.6025
            15  C8x C     6.7928   -9.5714
            16  C8y C     7.5342  -10.7852
            17  C1a C     3.2824  -12.5370
            18  C1a C     3.2583  -11.6439
            19  C7a C     4.0204  -13.7611
            20  C1a C     6.8790  -13.7059
            21  O7a O     5.4480  -13.7335
            22  C8x C     7.5169   -9.9645
            23  O7x O     8.2617  -11.1852
            24  C1b C     3.2997  -13.3611
            25  O7a O     4.0376  -14.5852
            26  C1c C     2.5928  -13.7887
            27  C1a C     1.8686  -13.3887
            28  C1a C     2.6100  -14.6128
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    9  11 1
            29   10  14 2
            30   16  22 1


entry: C09261
name: --- - Disenecionyl cis-khellactone
formula: C24H26O7
kcf:
ATOM        31
            1   C8y C     5.4395  -11.2667
            2   C1y C     5.4258  -12.0874
            3   C8y C     6.1568  -10.8632
            4   C8y C     4.7326  -10.8460
            5   C1y C     4.7085  -12.4874
            6   O7a O     6.1326  -12.5115
            7   C8y C     6.1706  -10.0426
            8   O7x O     6.8602  -11.2839
            9   O2x O     4.0154  -11.2460
            10  C8x C     4.7430  -10.0219
            11  C1z C     4.0051  -12.0667
            12  O7a O     4.6947  -13.3115
            13  C7a C     6.1223  -13.3357
            14  C8x C     5.4602   -9.6184
            15  C8x C     6.8878   -9.6426
            16  C8y C     7.5775  -10.8839
            17  C1a C     3.1913  -11.6115
            18  C1a C     3.2809  -12.4667
            19  C7a C     3.9740  -13.7150
            20  C2b C     6.8292  -13.7598
            21  O7a O     5.4016  -13.7391
            22  C8x C     7.5913  -10.0667
            23  O7x O     8.2844  -11.3115
            24  C2b C     3.2671  -13.2908
            25  O7a O     3.9602  -14.5391
            26  C2c C     7.5499  -13.3598
            27  C2c C     2.5464  -13.6908
            28  C1a C     8.2568  -13.7839
            29  C1a C     7.5637  -12.5357
            30  C1a C     1.8395  -13.2667
            31  C1a C     2.5326  -14.5150
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   20  26 2
            26   24  27 2
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 1
            31    9  11 1
            32   10  14 2
            33   16  22 1


entry: C09262
name: --- - (3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin
formula: C21H22O8
kcf:
ATOM        29
            1   C8y C     5.1056  -11.1899
            2   C1y C     5.0815  -12.0140
            3   C8y C     5.8366  -10.7899
            4   C8y C     4.4056  -10.7519
            5   C1y C     4.3539  -12.4037
            6   O7a O     5.7849  -12.4485
            7   C8y C     5.8642   -9.9588
            8   O7x O     6.5435  -11.2313
            9   O2x O     3.6815  -11.1450
            10  C8x C     4.4228   -9.9175
            11  C1z C     3.6539  -11.9692
            12  O7a O     4.3263  -13.2313
            13  C7a C     5.7608  -13.2795
            14  C8x C     5.1539   -9.5244
            15  C8x C     6.5987   -9.5726
            16  C8y C     7.2780  -10.8382
            17  C1a C     2.9194  -11.5347
            18  C1a C     2.9090  -12.3554
            19  C7a C     3.5953  -13.6244
            20  C1a C     6.4642  -13.7175
            21  O7a O     5.0263  -13.6726
            22  C8x C     7.3056  -10.0071
            23  O7x O     7.9884  -11.2830
            24  C1z C     2.8953  -13.1864
            25  O7a O     3.5677  -14.4519
            26  C1y C     2.8918  -13.9761
            27  O2x O     2.1608  -13.5795
            28  C1a C     2.2056  -12.7519
            29  C1a C     2.8780  -14.8037
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   24  26 1
            26   24  27 1 #Either
            27   24  28 1
            28   26  29 1
            29    9  11 1
            30   10  14 2
            31   16  22 1
            32   26  27 1 #Either


entry: C09263
name: --- - Esculetin
formula: C9H6O4
kcf:
ATOM        13
            1   C8y C     0.1552   -0.3483
            2   C8y C     0.1862    0.4724
            3   C8x C    -0.5724   -0.7483
            4   O7x O     0.8552   -0.7897
            5   C8x C    -0.5207    0.9103
            6   C8x C     0.9138    0.8586
            7   C8y C    -1.2793   -0.3103
            8   C8y C     1.5828   -0.4000
            9   C8y C    -1.2517    0.5207
            10  C8x C     1.6138    0.4241
            11  O1a O    -2.0103   -0.7034
            12  O7x O     2.2862   -0.8414
            13  O1a O    -1.9586    0.9552
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13    7   9 1
            14    8  10 1


entry: C09264
name: --- - Esculin - Esculoside
formula: C15H16O9
kcf:
ATOM        24
            1   C8y C    29.2815  -16.5546
            2   C8y C    29.2815  -15.1514
            3   C8x C    30.4742  -14.4499
            4   C8y C    31.7370  -15.1514
            5   C8y C    31.7370  -16.5546
            6   C8x C    30.4742  -17.2562
            7   O7x O    32.9297  -14.4499
            8   C8y C    34.1224  -15.1514
            9   C8x C    34.1224  -16.5546
            10  C8x C    32.9297  -17.2562
            11  O2a O    28.0888  -17.2562
            12  O7x O    35.3151  -14.4499
            13  O1a O    28.0888  -14.4499
            14  C1y C    26.8961  -16.5546
            15  C1y C    25.7034  -17.2562
            16  C1y C    24.4406  -16.5546
            17  C1y C    24.4406  -15.1514
            18  C1y C    25.6333  -14.4499
            19  O2x O    26.8961  -15.1514
            20  C1b C    25.6160  -13.0468
            21  O1a O    23.2313  -17.2662
            22  O1a O    23.2225  -14.4548
            23  O1a O    25.7207  -18.6592
            24  O1a O    24.4054  -12.3676
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    8  12 2
            14    2  13 1
            15   14  11 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   18  20 1 #Up
            23   16  21 1 #Up
            24   17  22 1 #Down
            25   15  23 1 #Down
            26   20  24 1


entry: C09265
name: --- - Fraxetin
formula: C10H8O5
kcf:
ATOM        15
            1   C8y C     0.3828   -0.2724
            2   C8y C     0.3793    0.5552
            3   C8y C    -0.3276   -0.6897
            4   O7x O     1.1000   -0.6793
            5   C8x C    -0.3379    0.9690
            6   C8x C     1.0931    0.9724
            7   C8y C    -1.0483   -0.2828
            8   O1a O    -0.3207   -1.5207
            9   C8y C     1.8138   -0.2690
            10  C8y C    -1.0552    0.5448
            11  C8x C     1.8138    0.5586
            12  O1a O    -1.7621   -0.7034
            13  O7x O     2.5345   -0.6759
            14  O2a O    -1.7759    0.9586
            15  C1a C    -2.4897    0.5379
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   14  15 1
            15    7  10 1
            16    9  11 1


entry: C09266
name: --- - Fraxin
formula: C16H18O10
kcf:
ATOM        26
            1   C8y C     6.1848  -10.8371
            2   C8y C     5.4676  -11.2440
            3   C8y C     6.1883  -10.0129
            4   O7x O     6.8917  -11.2509
            5   O2a O     5.4641  -12.0681
            6   C8y C     4.7572  -10.8302
            7   C8x C     5.4779   -9.5957
            8   C8x C     6.9055   -9.6095
            9   C8y C     7.6055  -10.8474
            10  C1y C     4.6883  -12.5957
            11  C8y C     4.7607  -10.0026
            12  O1a O     4.0400  -11.2405
            13  C8x C     7.6124  -10.0267
            14  O7x O     8.3193  -11.2647
            15  O2x O     3.9745  -12.1819
            16  C1y C     4.6883  -13.4198
            17  O2a O     4.0469   -9.5888
            18  C1y C     3.2572  -12.5957
            19  C1y C     3.9745  -13.8302
            20  O1a O     5.4020  -13.8302
            21  C1a C     3.3296   -9.9957
            22  C1y C     3.2572  -13.4198
            23  C1b C     2.5434  -12.1819
            24  O1a O     3.9745  -14.6578
            25  O1a O     2.5434  -13.8336
            26  O1a O     1.8296  -12.5922
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1 #Down
            24   22  25 1 #Down
            25   23  26 1
            26    7  11 2
            27    9  13 1
            28   19  22 1


entry: C09267
name: --- - Heliettin
formula: C19H22O4
kcf:
ATOM        23
            1   C8y C     0.3483    0.2379
            2   C8y C     0.3517   -0.5862
            3   C8x C    -0.3724    0.6483
            4   C8x C     1.0621    0.6586
            5   C8x C    -0.3552   -1.0069
            6   O7x O     1.0690   -0.9931
            7   C8y C    -1.0862    0.2207
            8   C8y C     1.7793    0.2483
            9   C8y C    -1.0759   -0.6069
            10  C8y C     1.7828   -0.5793
            11  C1x C    -1.8793    0.4690
            12  C1d C     2.4966    0.6690
            13  O2x O    -1.8621   -0.8724
            14  O7x O     2.5069   -0.9862
            15  C1y C    -2.3586   -0.2069
            16  C2b C     3.2172    0.2586
            17  C1a C     1.9345    1.3241
            18  C1a C     2.9483    1.3241
            19  C1d C    -3.1897   -0.2172
            20  C2a C     3.9310    0.6793
            21  C1a C    -3.5931   -0.9414
            22  C1a C    -3.6379    0.4828
            23  O1a O    -4.0172   -0.2276
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     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21   19  22 1
            22   19  23 1
            23    7   9 1
            24    8  10 1
            25   13  15 1


entry: C09268
name: --- - Herniarin
formula: C10H8O3
kcf:
ATOM        13
            1   C8y C     0.2310   -0.2379
            2   C8y C     0.2000    0.5862
            3   C8x C    -0.4621   -0.6897
            4   O7x O     0.9586   -0.6241
            5   C8x C    -0.5379    0.9690
            6   C8x C     0.8966    1.0207
            7   C8y C    -1.1966   -0.3034
            8   C8y C     1.6586   -0.1828
            9   C8x C    -1.2345    0.5241
            10  C8x C     1.6276    0.6379
            11  O2a O    -1.8966   -0.7517
            12  O7x O     2.3897   -0.5724
            13  C1a C    -2.6310   -0.3724
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12   11  13 1
            13    7   9 1
            14    8  10 1


entry: C09269
name: --- - Imperatorin
formula: C16H14O4
kcf:
ATOM        20
            1   C8y C    -0.7207   -0.1793
            2   C8y C     0.0000    0.2310
            3   C8y C    -1.4310    0.2448
            4   O2a O    -0.7310   -1.0069
            5   C8y C     0.0103    1.0552
            6   O7x O     0.7069   -0.1966
            7   C8y C    -1.4207    1.0724
            8   O2x O    -2.2241   -0.0034
            9   C1b C    -0.0138   -1.4276
            10  C8x C    -0.7034    1.4793
            11  C8x C     0.7345    1.4552
            12  C8y C     1.4310    0.2069
            13  C8x C    -2.2069    1.3414
            14  C8x C    -2.7034    0.6759
            15  C2b C     0.7069   -1.0207
            16  C8x C     1.4448    1.0345
            17  O7x O     2.1414   -0.2207
            18  C2c C     1.4207   -1.4414
            19  C1a C     2.1448   -1.0345
            20  C1a C     1.4138   -2.2690
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 2
            16   12  17 2
            17   15  18 2
            18   18  19 1
            19   18  20 1
            20    7  10 2
            21   12  16 1
            22   13  14 2


entry: C09270
name: --- - Isosamidin
formula: C21H22O7
kcf:
ATOM        28
            1   C8y C     4.6913  -11.2564
            2   C1y C     4.7016  -12.0770
            3   C8y C     5.3982  -10.8288
            4   C8y C     3.9740  -10.8564
            5   C1y C     3.9947  -12.4977
            6   O7a O     5.4223  -12.4805
            7   C8y C     5.3844  -10.0081
            8   O7x O     6.1120  -11.2288
            9   O2x O     3.2671  -11.2770
            10  C8x C     3.9568  -10.0288
            11  C1z C     3.2809  -12.0977
            12  O7a O     4.0085  -13.3219
            13  C7a C     5.4326  -13.3046
            14  C8x C     4.6637   -9.6081
            15  C8x C     6.0913   -9.5908
            16  C8y C     6.8189  -10.8115
            17  C1a C     2.5706  -12.5184
            18  C1a C     2.5464  -11.5633
            19  C7a C     3.2982  -13.7460
            20  C2b C     6.1533  -13.7046
            21  O7a O     4.7258  -13.7253
            22  C8x C     6.8051   -9.9908
            23  O7x O     7.5361  -11.2150
            24  C1a C     2.5775  -13.3426
            25  O7a O     3.3120  -14.5701
            26  C2c C     6.8602  -13.2839
            27  C1a C     7.5809  -13.6874
            28  C1a C     6.8499  -12.4598
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   20  26 2
            26   26  27 1
            27   26  28 1
            28    9  11 1
            29   10  14 2
            30   16  22 1


entry: C09271
name: --- - Leptodactylone
formula: C11H10O5
kcf:
ATOM        16
            1   C8y C     0.2655    0.4172
            2   C8y C     0.2759   -0.4069
            3   C8y C    -0.4586    0.8241
            4   C8x C     0.9724    0.8414
            5   C8y C    -0.4345   -0.8345
            6   O7x O     0.9931   -0.8069
            7   C8x C    -1.1690    0.3966
            8   O2a O    -0.4690    1.6517
            9   C8x C     1.6931    0.4345
            10  C8y C    -1.1552   -0.4345
            11  O1a O    -0.4172   -1.6621
            12  C8y C     1.7035   -0.3897
            13  C1a C     0.2379    2.0759
            14  O2a O    -1.8690   -0.8586
            15  O7x O     2.4276   -0.7931
            16  C1a C    -2.5931   -0.4586
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 2
            15   14  16 1
            16    7  10 1
            17    9  12 1


entry: C09272
name: --- - Libanorin
formula: C19H20O5
kcf:
ATOM        24
            1   C8y C     5.9273  -11.2099
            2   C8y C     6.6356  -10.7816
            3   C8y C     5.1948  -10.8092
            4   C1x C     5.7721  -12.0286
            5   C8y C     6.6218   -9.9560
            6   O7x O     7.3578  -11.1858
            7   O2x O     4.5906  -11.3789
            8   C8x C     5.1741   -9.9836
            9   C1y C     4.9431  -12.1320
            10  C8x C     5.8893   -9.5518
            11  C8x C     7.3294   -9.5311
            12  C8y C     8.0653  -10.7609
            13  C1d C     4.2209  -12.5500
            14  C8x C     8.0550   -9.9319
            15  O7x O     8.7944  -11.1651
            16  O7a O     4.2209  -13.3824
            17  C7a C     3.4988  -13.8004
            18  C2b C     2.7767  -13.3824
            19  O7a O     3.4988  -14.6329
            20  C2c C     2.0553  -13.8004
            21  C1a C     1.3297  -13.3824
            22  C1a C     2.0553  -14.6329
            23  C1a C     3.6394  -11.9923
            24  C1a C     3.5097  -12.8753
BOND        26
            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     5  11 1
            9     6  12 1
            10    9  13 1
            11   11  14 2
            12   12  15 2
            13   13  16 1
            14   16  17 1
            15   17  18 1
            16   17  19 2
            17   18  20 2
            18   20  21 1
            19   20  22 1
            20    7   9 1
            21    8  10 2
            22   12  14 1
            23    1   2 1
            24   13  23 1
            25    1   3 2
            26   13  24 1


entry: C09273
name: --- - Luvangetin - 10-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
formula: C15H14O4
kcf:
ATOM        19
            1   C8y C    15.6566  -13.5538
            2   C8y C    16.3669  -13.9607
            3   C8y C    15.6531  -12.7365
            4   O2x O    14.9462  -13.9641
            5   C8y C    17.0704  -13.5434
            6   O2a O    16.3704  -14.7814
            7   C8x C    16.3600  -12.3193
            8   C2x C    14.9462  -12.3296
            9   C1z C    14.2393  -13.5538
            10  C8y C    17.0738  -12.7296
            11  O7x O    17.7738  -13.9572
            12  C1a C    15.6635  -15.1952
            13  C2x C    14.2393  -12.7365
            14  C1a C    13.4152  -13.9331
            15  C1a C    14.2428  -14.4710
            16  C8x C    17.7807  -12.3262
            17  C8y C    18.4807  -13.5503
            18  C8x C    18.4842  -12.7331
            19  O7x O    19.1945  -13.9641
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   16  18 2
            18   17  19 2
            19    7  10 1
            20    9  13 1
            21   17  18 1


entry: C09274
name: --- - Tabernanthine
formula: C20H26N2O
kcf:
ATOM        23
            1   C1y C     5.2498  -12.8119
            2   C1y C     5.6826  -12.2323
            3   C1x C     5.8298  -13.2749
            4   C1y C     6.3553  -12.6627
            5   C1y C     6.8332  -12.1570
            6   C1x C     7.4542  -12.6310
            7   C1b C     7.0694  -11.3595
            8   C8y C     3.4320  -12.3890
            9   N4x N     4.1121  -13.3427
            10  C8y C     3.4328  -13.1090
            11  C8x C     2.8052  -12.0294
            12  C8x C     2.8052  -13.4769
            13  C8x C     2.1878  -12.3890
            14  C8y C     2.1878  -13.1090
            15  C8y C     4.5323  -12.7639
            16  C8y C     4.1246  -12.1785
            17  C1x C     4.3246  -11.4838
            18  C1x C     4.9894  -11.2117
            19  N1y N     5.6159  -11.5582
            20  C1x C     6.1333  -10.5876
            21  C1a C     7.8805  -11.1692
            22  O2a O     1.5667  -13.4625
            23  C1a C     0.9500  -13.1000
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   5 1
            4    16   8 1
            5    15   9 1
            6     8  10 2
            7     8  11 1
            8    10  12 1
            9    11  13 2
            10   12  14 2
            11    9  10 1
            12   13  14 1
            13   15  16 2
            14   16  17 1
            15   15   1 1
            16   17  18 1
            17   18  19 1
            18    2  19 1
            19   19  20 1 #Up
            20    4  20 1 #Up
            21    4   6 1
            22    7  21 1
            23    5   7 1 #Up
            24    3   4 1
            25   14  22 1
            26    5   6 1
            27   22  23 1


entry: C09275
name: --- - Mammeisin
formula: C25H26O5
kcf:
ATOM        30
            1   C8y C     0.7138    0.1793
            2   C8y C     0.7207   -0.6483
            3   C8y C     1.4276    0.5931
            4   C8y C    -0.0103    0.5828
            5   C8y C     0.0103   -1.0724
            6   O7x O     1.4379   -1.0586
            7   C8y C     1.4241    1.4207
            8   C8x C     2.1448    0.1862
            9   C8y C    -0.7207    0.1621
            10  O1a O    -0.0172    1.4138
            11  C8y C    -0.7103   -0.6724
            12  C1b C     0.0207   -1.9035
            13  C8y C     2.1517   -0.6379
            14  C8x C     2.1414    1.8379
            15  C8x C     0.7034    1.8310
            16  C5a C    -1.4414    0.5655
            17  O1a O    -1.4241   -1.0931
            18  C2b C    -0.6897   -2.3310
            19  O7x O     2.8724   -1.0517
            20  C8x C     2.1345    2.6690
            21  C8x C     0.6966    2.6586
            22  C1b C    -2.1552    0.1414
            23  O5a O    -1.4517    1.3966
            24  C2c C    -0.6759   -3.1586
            25  C8x C     1.4138    3.0759
            26  C1c C    -2.8793    0.5483
            27  C1a C    -1.3897   -3.5793
            28  C1a C     0.0414   -3.5621
            29  C1a C    -3.5931    0.1241
            30  C1a C    -2.8897    1.3793
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 2
            21   16  22 1
            22   16  23 2
            23   18  24 2
            24   20  25 2
            25   22  26 1
            26   24  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30    8  13 1
            31    9  11 1
            32   21  25 1


entry: C09276
name: --- - Marmesin
formula: C14H14O4
kcf:
ATOM        18
            1   C8y C     4.7344  -11.5942
            2   C8y C     4.7068  -12.4329
            3   C8x C     5.4654  -11.2011
            4   C1x C     3.9441  -11.3080
            5   C8x C     5.4137  -12.8680
            6   O2x O     3.8992  -12.6646
            7   C8y C     6.1765  -11.6425
            8   C1y C     3.4295  -11.9708
            9   C8y C     6.1489  -12.4708
            10  C8x C     6.9049  -11.2528
            11  C1d C     2.5943  -11.9398
            12  O7x O     6.8462  -12.9128
            13  C8x C     7.6090  -11.6907
            14  C1a C     2.1592  -12.6508
            15  C1a C     2.2322  -11.2390
            16  O1a O     1.8557  -11.9501
            17  C8y C     7.5814  -12.5191
            18  O7x O     8.2890  -12.9611
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   17  18 2
            18    6   8 1
            19    7   9 2
            20   13  17 1


entry: C09277
name: --- - Micromelin
formula: C15H12O6
kcf:
ATOM        21
            1   C1y C     4.1225  -11.5121
            2   C1y C     3.8639  -12.3017
            3   C1z C     3.4501  -11.0259
            4   O2x O     4.2536  -10.7017
            5   C8y C     4.5811  -12.7155
            6   O7x O     3.0363  -12.3017
            7   C7x C     2.7742  -11.5121
            8   C1a C     3.4501  -10.1983
            9   C8y C     4.5846  -13.5466
            10  C8x C     5.2984  -12.2948
            11  O7x O     1.9846  -11.2603
            12  C8x C     5.3053  -13.9534
            13  O2a O     3.8742  -13.9638
            14  C8y C     6.0191  -12.7121
            15  C8y C     6.0156  -13.5362
            16  C1a C     3.1536  -13.5535
            17  C8x C     6.7363  -12.2983
            18  O7x O     6.7294  -13.9466
            19  C8x C     7.4467  -12.7155
            20  C8y C     7.4467  -13.5397
            21  O7x O     8.1639  -13.9569
BOND        24
            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     5  10 2
            10    7  11 2
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 2
            21    3   4 1
            22    6   7 1
            23   14  15 2
            24   19  20 1


entry: C09278
name: --- - Nodakenetin
formula: C14H14O4
kcf:
ATOM        18
            1   C8y C     4.7032  -11.6539
            2   C8y C     4.6963  -12.4856
            3   C8x C     5.4136  -11.2401
            4   C1x C     3.9129  -11.3918
            5   C8x C     5.4101  -12.9070
            6   O2x O     3.9026  -12.7415
            7   C8y C     6.1350  -11.6573
            8   C1y C     3.4156  -12.0649
            9   C8y C     6.1316  -12.4856
            10  C8x C     6.8565  -11.2504
            11  C1d C     2.5873  -12.0614
            12  O7x O     6.8461  -12.9070
            13  C8x C     7.5744  -11.6642
            14  C1a C     2.1659  -12.7760
            15  C1a C     2.1522  -11.3228
            16  O1a O     1.8556  -12.0752
            17  C8y C     7.5675  -12.4925
            18  O7x O     8.2889  -12.9174
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   17  18 2
            18    6   8 1
            19    7   9 2
            20   13  17 1


entry: C09279
name: --- - Nodakenin
formula: C20H24O9
kcf:
ATOM        29
            1   C8y C     6.5105  -10.9685
            2   C8y C     6.5311  -11.7871
            3   C1x C     5.7264  -10.7348
            4   C8x C     7.2049  -10.5458
            5   C8x C     7.2462  -12.1794
            6   O2x O     5.7609  -12.0587
            7   C1y C     5.2582  -11.4126
            8   C8y C     7.9207  -10.9341
            9   C8y C     7.9448  -11.7464
            10  C1d C     4.5730  -10.9250
            11  C8x C     8.6116  -10.5148
            12  O7x O     8.6496  -12.1380
            13  O2a O     3.7810  -11.3555
            14  C1a C     5.0216  -10.3109
            15  C1a C     3.9903  -10.3284
            16  C8x C     9.3274  -10.9038
            17  C8y C     9.3405  -11.7154
            18  C1y C     2.9177  -11.8057
            19  O7x O    10.0597  -12.1070
            20  O2x O     2.2122  -11.4038
            21  C1y C     2.9177  -12.6277
            22  C1y C     1.5074  -11.8057
            23  C1y C     2.2122  -13.0339
            24  O1a O     3.6259  -13.0339
            25  C1y C     1.5074  -12.6277
            26  C1b C     0.8027  -11.4003
            27  O1a O     2.2122  -13.8525
            28  O1a O     0.8027  -13.0374
            29  O1a O     0.0903  -11.8057
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   18  13 1 #Up
            18   17  19 2
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    6   7 1
            30    8   9 2
            31   16  17 1
            32   23  25 1


entry: C09280
name: --- - Osthol
formula: C15H16O3
kcf:
ATOM        18
            1   C8y C     0.5138    0.4414
            2   C8y C    -0.1966    0.0310
            3   C8y C     0.5276    1.2655
            4   O7x O     1.2241    0.0172
            5   C8y C    -0.9103    0.4448
            6   C1b C    -0.2000   -0.8034
            7   C8x C    -0.1862    1.6897
            8   C8x C     1.2483    1.6655
            9   C8y C     1.9448    0.4207
            10  C8x C    -0.9069    1.2759
            11  O2a O    -1.6310    0.0379
            12  C2b C    -0.9207   -1.2138
            13  C8x C     1.9586    1.2448
            14  O7x O     2.6586   -0.0069
            15  C1a C    -2.3483    0.4517
            16  C2c C    -0.9241   -2.0414
            17  C1a C    -1.6414   -2.4552
            18  C1a C    -0.2069   -2.4621
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 2
            14   11  15 1
            15   12  16 2
            16   16  17 1
            17   16  18 1
            18    7  10 2
            19    9  13 1


entry: C09281
name: --- - Ostruthin
formula: C19H22O3
kcf:
ATOM        22
            1   C8y C     2.1586    0.0517
            2   C8y C     2.1310   -0.7724
            3   C8x C     1.4517    0.4897
            4   C8x C     2.8897    0.4448
            5   C8x C     1.4034   -1.1655
            6   O7x O     2.8345   -1.2103
            7   C8y C     0.7207    0.0931
            8   C8x C     3.5897    0.0034
            9   C8y C     0.7000   -0.7345
            10  C8y C     3.5621   -0.8207
            11  C1b C     0.0138    0.5310
            12  O1a O    -0.0310   -1.1276
            13  O7x O     4.2690   -1.2621
            14  C2b C    -0.7103    0.1345
            15  C2c C    -1.4172    0.5690
            16  C1b C    -2.1483    0.1724
            17  C1a C    -1.3966    1.4000
            18  C1b C    -2.8552    0.6103
            19  C2b C    -3.5862    0.2138
            20  C2c C    -4.2931    0.6483
            21  C1a C    -5.0207    0.2517
            22  C1a C    -4.2690    1.4793
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   20  22 1
            22    7   9 1
            23    8  10 1


entry: C09282
name: --- - Oxypeucedanin
formula: C16H14O5
kcf:
ATOM        21
            1   C8y C     4.6225  -12.4212
            2   C8y C     5.3432  -12.8316
            3   C8y C     3.9087  -12.8316
            4   O2a O     4.6191  -11.5936
            5   C8y C     5.3467  -13.6557
            6   C8x C     6.0570  -12.4178
            7   C8y C     3.9156  -13.6661
            8   C8x C     3.1156  -12.5799
            9   C1b C     5.3294  -11.1799
            10  C8x C     4.6294  -14.0764
            11  O7x O     6.0639  -14.0695
            12  C8x C     6.7742  -12.8247
            13  O2x O     3.1225  -13.9281
            14  C8x C     2.6294  -13.2557
            15  C1y C     6.0363  -11.6350
            16  C8y C     6.7777  -13.6523
            17  C1z C     6.4432  -10.9178
            18  O2x O     6.8605  -11.6350
            19  O7x O     7.4949  -14.0661
            20  C1a C     6.4398  -10.0936
            21  C1a C     7.2605  -10.9178
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14   15   9 1 #Up
            15   11  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21    7  10 2
            22   12  16 1
            23   13  14 1
            24   17  18 1


entry: C09283
name: --- - Peucedanin
formula: C15H14O4
kcf:
ATOM        19
            1   C8y C    -0.3276    0.2828
            2   C8y C    -0.3483   -0.5483
            3   C8y C    -1.1103    0.5586
            4   C8x C     0.4000    0.6759
            5   O2x O    -1.1448   -0.7828
            6   C8x C     0.3586   -0.9793
            7   C8y C    -1.6138   -0.1000
            8   O2a O    -1.3448    1.3552
            9   C8y C     1.1103    0.2448
            10  C8y C     1.0828   -0.5793
            11  C1c C    -2.4448   -0.0793
            12  C1a C    -0.7724    1.9586
            13  C8x C     1.8379    0.6310
            14  O7x O     1.7828   -1.0172
            15  C1a C    -2.8414    0.6517
            16  C1a C    -2.8793   -0.7828
            17  C8x C     2.5379    0.1966
            18  C8y C     2.5103   -0.6276
            19  O7x O     3.2138   -1.0655
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 2
            19    5   7 1
            20    9  10 2
            21   17  18 1


entry: C09284
name: --- - Peucenidin
formula: C21H22O7
kcf:
ATOM        28
            1   C7a C     6.4853  -13.2000
            2   C1a C     7.1956  -13.6083
            3   O7a O     6.4811  -12.3708
            4   O7a O     5.7750  -13.6083
            5   C8y C     5.9765  -11.1586
            6   C1y C     5.8110  -11.9448
            7   C8y C     6.6697  -10.7414
            8   C8y C     5.2807  -10.7586
            9   C1y C     5.0110  -12.0345
            10  C8y C     6.6663   -9.9310
            11  O7x O     7.3765  -11.1414
            12  O2x O     4.6800  -11.3000
            13  C8x C     5.2635   -9.9448
            14  C1d C     4.2559  -12.5552
            15  C8x C     5.9558   -9.5345
            16  C8x C     7.3662   -9.5241
            17  C8y C     8.0731  -10.7310
            18  O7a O     4.2559  -13.3310
            19  C8x C     8.0696   -9.9207
            20  O7x O     8.7835  -11.1345
            21  C7a C     3.4386  -13.8310
            22  C2b C     2.7351  -13.4235
            23  O7a O     3.4386  -14.6414
            24  C2c C     2.0428  -13.8310
            25  C1a C     1.3393  -13.4235
            26  C1a C     2.0428  -14.6414
            27  C1a C     3.6203  -11.7841
            28  C1a C     3.3640  -12.5336
BOND        30
            1     1   3 1
            2     1   2 1
            3     5   6 1
            4     5   7 1
            5     5   8 2
            6     6   9 1
            7     6   3 1 #Up
            8     7  10 2
            9     7  11 1
            10    8  12 1
            11    8  13 1
            12    9  14 1
            13   10  15 1
            14   10  16 1
            15   11  17 1
            16   14  18 1
            17   16  19 2
            18   17  20 2
            19   18  21 1
            20   21  22 1
            21   21  23 2
            22   22  24 2
            23   24  25 1
            24   24  26 1
            25    9  12 1
            26   13  15 2
            27   17  19 1
            28    1   4 2
            29   14  27 1
            30   14  28 1


entry: C09285
name: --- - Pimpinellin
formula: C13H10O5
kcf:
ATOM        18
            1   C8y C    -0.2655   -0.8138
            2   C8y C     0.4517   -0.4069
            3   C8y C    -0.9759   -0.3897
            4   C8x C    -0.4517   -1.6207
            5   C8y C     0.4655    0.4172
            6   O7x O     1.1621   -0.8310
            7   C8y C    -0.9690    0.4345
            8   O2x O    -1.6035   -0.9345
            9   C8x C    -1.2759   -1.6965
            10  C8y C    -0.2448    0.8448
            11  C8x C     1.1862    0.8207
            12  C8y C     1.8828   -0.4310
            13  O2a O    -1.6828    0.8586
            14  O2a O    -0.2379    1.6724
            15  C8x C     1.8966    0.3966
            16  O7x O     2.5931   -0.8552
            17  C1a C    -2.4069    0.4517
            18  C1a C     0.4828    2.0759
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18    7  10 2
            19    8   9 1
            20   12  15 1


entry: C09286
name: --- - Absinthin
formula: C30H40O6
comment: Sesquiterpene lactones: Dimeric guaianolide
kcf:
ATOM        36
            1   C1z C     0.9586   -0.0069
            2   C1y C     0.1276   -0.0345
            3   C1y C     1.1655    0.7966
            4   C1y C     1.4586   -0.6621
            5   C2y C     1.5414    0.5897
            6   C1y C    -0.1621    0.7448
            7   C2y C    -0.5172   -0.5483
            8   C1y C     0.4897    1.2586
            9   C1z C     1.9241    1.1414
            10  C1y C     2.2931   -0.6862
            11  O7x O     1.1793   -1.4448
            12  C2x C     1.3138    1.2621
            13  C1a C     1.7586   -0.2103
            14  C1y C    -0.9931    0.7069
            15  C2y C    -1.2103   -0.0931
            16  C1a C    -0.4793   -1.3759
            17  C1x C     2.6655    0.7621
            18  C1a C     2.3310    1.8655
            19  O1a O     1.7069    1.9483
            20  C1x C     2.8241   -0.0517
            21  C1y C     2.5276   -1.4862
            22  C7x C     1.8414   -1.9552
            23  C1z C    -1.4586    1.3862
            24  C1y C    -1.9966   -0.3966
            25  C1a C     3.3103   -1.7655
            26  O7x O     1.8138   -2.7828
            27  C1x C    -2.2862    1.4448
            28  C1a C    -1.6793    2.1931
            29  O1a O    -0.8759    1.9828
            30  C1y C    -2.7138    0.0103
            31  O7x O    -2.1655   -1.2034
            32  C1x C    -2.8414    0.8310
            33  C1y C    -3.3276   -0.5414
            34  C7x C    -2.9862   -1.2931
            35  C1a C    -4.1379   -0.3724
            36  O7x O    -3.4000   -2.0138
BOND        42
            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 2
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    7  16 1
            16    9  17 1
            17    9  18 1 #Down
            18    9  19 1 #Up
            19   10  20 1
            20   10  21 1
            21   11  22 1
            22   14  23 1
            23   15  24 1
            24   21  25 1 #Down
            25   22  26 2
            26   23  27 1
            27   23  28 1 #Up
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1
            31   27  32 1
            32   30  33 1
            33   31  34 1
            34   33  35 1 #Up
            35   34  36 2
            36    6   8 1
            37    8  12 1 #Up
            38   14  15 1
            39   17  20 1
            40   21  22 1
            41   30  32 1
            42   33  34 1


entry: C09287
name: --- - Achillin
formula: C15H18O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C1y C    15.0764  -14.1972
            2   C1y C    15.6146  -14.8466
            3   C2y C    15.2534  -13.3823
            4   C2y C    14.2514  -14.2766
            5   C1y C    16.4432  -14.8347
            6   O7x O    15.3652  -15.6426
            7   C5x C    14.5321  -12.9680
            8   C2y C    15.9993  -13.0117
            9   C2x C    13.9160  -13.5205
            10  C1a C    13.8362  -14.9974
            11  C1y C    16.7175  -15.6189
            12  C1x C    16.9507  -14.1724
            13  C7x C    16.0478  -16.1181
            14  O5x O    14.4485  -12.1430
            15  C1x C    16.7573  -13.3595
            16  C1a C    15.9874  -12.1832
            17  C1a C    17.5064  -15.8622
            18  O7x O    16.0597  -16.9465
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 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   11  17 1 #Up
            17   13  18 2
            18    7   9 1
            19   11  13 1
            20   12  15 1


entry: C09288
name: --- - Acroptilin - Chlorohyssopifolin C
formula: C19H23ClO7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        27
            1   C1d C    17.8028  -14.3177
            2   C1a C    17.8007  -13.3141
            3   C1y C    15.6674  -14.1183
            4   C1z C    13.0222  -14.2224
            5   C1y C    13.8306  -14.1431
            6   C1y C    14.3605  -14.7799
            7   C1y C    14.0034  -13.3490
            8   C1y C    15.1723  -14.7680
            9   O7x O    14.1152  -15.5592
            10  C1x C    13.2988  -12.9388
            11  C2y C    14.7368  -12.9825
            12  C1y C    12.6951  -13.4789
            13  C2y C    15.4383  -15.5355
            14  C7x C    14.7811  -16.0265
            15  C1x C    15.4781  -13.3220
            16  O7x O    14.7930  -16.8381
            17  C2a C    16.2106  -15.7727
            18  O1a O    11.9052  -13.3101
            19  O2x O    12.1186  -14.4848
            20  C1x C    12.7776  -15.1335
            21  C2a C    14.7240  -12.1743
            22  O7a O    16.4159  -14.3404
            23  C7a C    17.0688  -13.8899
            24  O7a O    17.0480  -13.1524
            25  O1a O    17.8001  -15.1087
            26  C1b C    18.5561  -13.8586
            27  X   Cl   19.3477  -14.3590
BOND        30
            1     8   3 1
            2     9  14 1
            3    11  15 1
            4    14  16 2
            5    10  12 1
            6    13  14 1
            7     3  15 1
            8     4  20 1 #Down
            9    13  17 2
            10    1   2 1 #Down
            11   12  18 1 #Up
            12    4  19 1 #Up
            13   19  20 1
            14    5   6 1
            15    5   7 1
            16    5   4 1
            17   11  21 2
            18    6   8 1
            19    3  22 1 #Down
            20    6   9 1
            21   22  23 1
            22   23   1 1
            23    7  10 1
            24   23  24 2
            25    7  11 1
            26    1  25 1
            27    4  12 1
            28    1  26 1 #Up
            29    8  13 1
            30   26  27 1


entry: C09289
name: --- - Alantolactone
formula: C15H20O2
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        17
            1   C1z C     3.8431  -11.4361
            2   C2y C     3.8397  -12.2361
            3   C1x C     4.5397  -11.0395
            4   C1x C     3.1534  -11.0361
            5   C1a C     3.8362  -10.6361
            6   C2x C     4.5328  -12.6430
            7   C1y C     3.1534  -12.6395
            8   C1x C     2.4569  -11.4361
            9   C1x C     2.4569  -12.2361
            10  C1a C     3.1431  -13.4395
            11  C1y C     5.2371  -11.4403
            12  C1y C     5.2224  -12.2395
            13  C2y C     5.9779  -12.5005
            14  C7x C     6.4595  -11.8625
            15  O7x O     6.0017  -11.2073
            16  O7x O     7.2843  -11.8777
            17  C2a C     6.2184  -13.2896
BOND        19
            1     3  11 1
            2     4   8 1
            3     6  12 1
            4     7   9 1
            5     7  10 1 #Up
            6     8   9 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  11 1
            16    2   6 2
            17   14  16 2
            18    2   7 1
            19   13  17 2


entry: C09290
name: --- - Alatolide
formula: C19H26O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C    15.2932  -14.1865
            2   C1y C    15.7973  -13.5281
            3   C1y C    14.4618  -14.1972
            4   C2y C    15.5626  -14.9723
            5   C1x C    15.6018  -12.7203
            6   O7a O    16.5508  -13.8554
            7   C2x C    13.9343  -13.5574
            8   O7x O    14.2157  -14.9941
            9   C7x C    14.8954  -15.4715
            10  C2a C    16.3491  -15.2196
            11  C2y C    14.8501  -12.3790
            12  C7a C    17.2666  -13.4546
            13  C2y C    13.1150  -13.6467
            14  O7x O    14.9093  -16.2991
            15  C2x C    14.1067  -12.7513
            16  C1b C    14.8329  -11.5519
            17  C1c C    17.9747  -13.8746
            18  O7a O    17.2777  -12.6271
            19  C1x C    12.7766  -12.8962
            20  C1b C    12.7075  -14.3640
            21  C1x C    13.3890  -12.3404
            22  O1a O    15.5394  -11.1281
            23  C1a C    18.6940  -13.4737
            24  C1a C    17.9636  -14.7020
            25  O1a O    13.1218  -15.0785
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 2
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1
            24   20  25 1
            25    8   9 1
            26   19  21 1


entry: C09291
name: --- - Amaralin
formula: C15H20O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C    -0.6621   -0.3069
            2   C1y C    -0.9000    0.4828
            3   C1y C    -1.3379   -0.7793
            4   C1x C     0.1069   -0.6138
            5   C1a C    -0.6724   -1.1276
            6   C1y C    -1.7310    0.5034
            7   C1y C    -0.4310    1.1655
            8   C1y C    -1.9966   -0.2828
            9   O1a O    -1.3414   -1.6035
            10  C1y C     0.8276   -0.2034
            11  O2x O    -2.5448    0.3379
            12  C1x C     0.3931    1.2276
            13  C1a C    -0.8414    1.8828
            14  C1y C     0.9517    0.6172
            15  C2y C     1.5724   -0.5759
            16  O7x O     1.7724    0.7552
            17  C7x C     2.1552    0.0172
            18  C2a C     1.7069   -1.3897
            19  O7x O     2.9724   -0.1069
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     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 2
            19    6   8 1
            20    8  11 1
            21   12  14 1
            22   16  17 1


entry: C09292
name: --- - Ambrosin
formula: C15H18O3
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        18
            1   C1z C    15.6093  -14.9755
            2   C1y C    16.1266  -15.6302
            3   C1y C    15.7978  -14.1696
            4   C5x C    14.7915  -15.0523
            5   C1a C    15.1700  -15.6687
            6   C1y C    16.9607  -15.6248
            7   O7x O    15.8756  -16.4254
            8   C1y C    16.5458  -13.8087
            9   C2x C    15.0860  -13.7470
            10  C2x C    14.4638  -14.2969
            11  O5x O    14.3736  -15.7631
            12  C2y C    17.2214  -16.4155
            13  C1x C    17.4749  -14.9745
            14  C7x C    16.5518  -16.9112
            15  C1x C    17.2921  -14.1634
            16  C1a C    16.5424  -12.9841
            17  C2a C    18.0089  -16.6658
            18  O7x O    16.5598  -17.7348
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     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 2
            17   14  18 2
            18    9  10 2
            19   12  14 1
            20   13  15 1


entry: C09293
name: --- - Angustibalin
formula: C17H20O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        22
            1   C1y C    -0.0897   -0.2069
            2   C1z C    -0.8655    0.0862
            3   C1y C     0.6172    0.2172
            4   O7a O    -0.0966   -1.0310
            5   C1y C    -1.1172    0.8724
            6   C5x C    -1.5345   -0.4000
            7   C1a C    -0.8724   -0.7345
            8   C1y C     0.7310    1.0379
            9   C2y C     1.3655   -0.1448
            10  C7a C     0.3172   -1.7448
            11  C1y C    -0.6621    1.5621
            12  C2x C    -1.9448    0.8724
            13  C2x C    -2.2034    0.0862
            14  O5x O    -1.5345   -1.2241
            15  C1x C     0.1621    1.6379
            16  O7x O     1.5483    1.1862
            17  C7x C     1.9414    0.4552
            18  C2a C     1.5138   -0.9552
            19  C1a C    -0.0931   -2.4552
            20  O7a O     1.1414   -1.7414
            21  C1a C    -1.0828    2.2724
            22  O7x O     2.7586    0.3448
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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: C09294
name: --- - Anisatin
formula: C15H20O8
comment: Sesquiterpene lactones
kcf:
ATOM        23
            1   C1z C    -0.4103    0.4483
            2   C1z C    -0.4103   -0.3759
            3   C1x C     0.3069    0.8621
            4   C1y C    -1.1966    0.7034
            5   C1y C    -0.4172    1.2759
            6   C1z C     0.3034   -0.7931
            7   C1y C    -1.1931   -0.6345
            8   O1a O    -0.6276   -1.1724
            9   C1y C     1.0172    0.4483
            10  C1x C    -1.6793    0.0345
            11  C1a C    -1.7862    1.2897
            12  C7x C     0.2931    1.6759
            13  O1a O    -1.1310    1.6931
            14  C1z C     1.0172   -0.3759
            15  C7x C     0.8862   -1.3793
            16  C1x C    -0.2862   -1.3759
            17  O1a O    -1.4483   -1.4172
            18  O7x O     1.0103    1.2724
            19  O7x O     0.2966    2.5035
            20  C1a C     1.8414   -0.3759
            21  O1a O     1.6000   -0.9586
            22  O7x O     0.3000   -1.9621
            23  O7x O     1.7103   -1.3828
BOND        26
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     9   3 1 #Down
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    6  15 1 #Down
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    9  18 1
            18   12  19 2
            19   14  20 1 #Up
            20   14  21 1 #Down
            21   15  22 1
            22   15  23 2
            23    7  10 1
            24    9  14 1
            25   12  18 1
            26   16  22 1


entry: C09295
name: --- - Arbusculin A
formula: C15H22O3
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1y C     0.2069   -0.3345
            2   C1y C    -0.4828    0.0724
            3   C1y C     0.9000    0.0655
            4   O7x O     0.2069   -1.1345
            5   C1z C    -0.4793    0.8724
            6   C1z C    -1.1690   -0.3276
            7   C1x C     0.9103    0.8655
            8   C2y C     1.5931   -0.3345
            9   C7x C     1.5931   -1.1345
            10  C1x C     0.2172    1.2690
            11  C1x C    -1.1690    1.2724
            12  C1a C    -0.4862    1.6724
            13  C1x C    -1.8655    0.0724
            14  C1a C    -0.9690   -1.1035
            15  O1a O    -1.5759   -1.0207
            16  C2a C     2.2828    0.0621
            17  O7x O     2.1552   -1.7035
            18  C1x C    -1.8655    0.8724
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     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 2
            16    9  17 2
            17   11  18 1
            18    7  10 1
            19    8   9 1
            20   13  18 1


entry: C09296
name: --- - Archangelolide
formula: C29H40O10
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        39
            1   C7a C     6.2792  -19.8000
            2   O7a O     7.1019  -19.3917
            3   C2c C     5.5730  -19.3917
            4   O7a O     6.2792  -20.6124
            5   C1a C     4.8710  -19.8000
            6   C2b C     5.5730  -18.5792
            7   C1a C     6.2792  -18.1749
            8   C7a C     9.2376  -18.3542
            9   C1a C     9.9436  -17.9500
            10  O7a O     8.5355  -17.9500
            11  O7a O    10.7750  -22.9334
            12  C1y C     7.7904  -19.8888
            13  C1z C     9.2369  -19.9325
            14  C1a C     9.9429  -19.5242
            15  C1y C     8.3264  -21.0972
            16  C1y C     8.8563  -21.7383
            17  C1y C     8.5034  -20.2948
            18  C2y C     7.5139  -21.1766
            19  C1y C     9.6723  -21.7264
            20  O7x O     8.6110  -22.5218
            21  C2x C     7.1868  -20.4330
            22  C1a C     7.1070  -21.8891
            23  C1z C     9.9466  -22.4981
            24  C1y C    10.1757  -21.0766
            25  C7x C     9.2854  -22.9931
            26  C1x C     9.9823  -20.2720
            27  O7x O     9.2973  -23.8090
            28  O7a O     9.2241  -19.1201
            29  O7a O    10.9868  -21.3112
            30  C7a C    11.7227  -20.7833
            31  C1c C    12.4248  -21.1875
            32  C1b C    13.1309  -20.7833
            33  C1a C    13.8328  -21.1875
            34  C1a C    12.4248  -22.0000
            35  O7a O    11.7227  -19.9708
            36  C1a C     9.9417  -23.2792
            37  C7a C    10.7882  -23.7541
            38  C1a C    11.5050  -24.1510
            39  O7a O    10.0846  -24.1738
BOND        41
            1    15  16 1
            2    15  17 1
            3    15  18 1
            4    16  19 1
            5    16  20 1
            6    17  12 1
            7    17  13 1
            8    18  21 2
            9    18  22 1
            10   19  23 1
            11   19  24 1
            12   20  25 1
            13   13  26 1
            14   25  27 2
            15   12  21 1
            16   23  25 1
            17   24  26 1
            18    1   3 1
            19    3   6 2
            20   13  28 1 #Up
            21    1   2 1
            22   12   2 1 #Up
            23   23  11 1 #Down
            24   28   8 1
            25   24  29 1 #Down
            26    6   7 1
            27   29  30 1
            28    1   4 2
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32    8   9 1
            33   31  34 1 #Either
            34    3   5 1
            35   30  35 2
            36   23  36 1 #Up
            37   11  37 1
            38   13  14 1 #Down
            39   37  38 1
            40    8  10 2
            41   37  39 2


entry: C09297
name: --- - Arctiopicrin
formula: C19H26O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C    13.8501  -15.1796
            2   C1y C    13.0218  -15.2007
            3   C1y C    14.3469  -14.5127
            4   C2y C    14.1265  -15.9603
            5   C2x C    12.4873  -14.5724
            6   O7x O    12.7867  -15.9932
            7   O7a O    15.1579  -14.6730
            8   C1x C    14.1409  -13.7119
            9   C7x C    13.4687  -16.4627
            10  C2a C    14.9189  -16.1954
            11  C2y C    11.6651  -14.6679
            12  C7a C    15.8706  -14.2634
            13  C2y C    13.3849  -13.3828
            14  O7x O    13.4915  -17.2880
            15  C1x C    11.3194  -13.9197
            16  C1b C    11.2620  -15.3851
            17  C1c C    16.5820  -14.6781
            18  O7a O    15.8756  -13.4358
            19  C2x C    12.6491  -13.7629
            20  C1a C    13.3591  -12.5558
            21  C1x C    11.9273  -13.3580
            22  O1a O    11.6550  -16.1139
            23  C1a C    16.5786  -15.5031
            24  C1b C    17.2982  -14.2686
            25  O1a O    18.0110  -14.6840
BOND        26
            1     3   7 1 #Down
            2     3   8 1
            3     4   9 1
            4     4  10 2
            5     5  11 2
            6     7  12 1
            7     8  13 1
            8     9  14 2
            9    11  15 1
            10   11  16 1
            11   12  17 1
            12   12  18 2
            13   13  19 2
            14   13  20 1
            15   15  21 1
            16   16  22 1
            17    6   9 1
            18   19  21 1
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22   17  23 1 #Either
            23    2   5 1
            24   17  24 1
            25    2   6 1
            26   24  25 1


entry: C09298
name: --- - Arctolide
formula: C17H20O6
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        23
            1   C1z C     0.0069    1.1448
            2   C1y C    -0.4379    0.4345
            3   C1x C     0.8345    1.2379
            4   C1x C     0.4138    1.8621
            5   O2x O    -0.4138    1.8517
            6   C1z C    -0.1655   -0.3517
            7   C1x C    -1.2655    0.4207
            8   C1y C     1.4241    0.6448
            9   C1x C     0.6241   -0.6276
            10  C2y C    -0.8276   -0.8414
            11  O1a O    -0.1724   -1.1724
            12  C1y C    -1.5069   -0.3724
            13  C1y C     1.3310   -0.1793
            14  O7x O     2.2379    0.8138
            15  C2a C    -0.8138   -1.6690
            16  O7a O    -2.2207   -0.7759
            17  C2y C     2.0862   -0.5241
            18  C7x C     2.6483    0.0897
            19  C7a C    -2.9310   -0.3586
            20  C2a C     2.2517   -1.3310
            21  O7x O     3.4655    0.0000
            22  C1a C    -3.6483   -0.7621
            23  O7a O    -2.9241    0.4655
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1 #Down
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    4   5 1
            24    9  13 1
            25   10  12 1
            26   17  18 1


entry: C09299
name: --- - Arnicolide A
formula: C17H22O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        22
            1   C1y C     4.6889  -12.3276
            2   C1z C     3.9020  -12.0483
            3   C1y C     5.3966  -11.8966
            4   O7a O     4.6833  -13.1456
            5   C1y C     3.6358  -11.2613
            6   C5x C     3.2358  -12.5456
            7   C1a C     3.8986  -12.8732
            8   C1y C     5.4966  -11.0648
            9   C1y C     6.1552  -12.2448
            10  C1y C     4.0848  -10.5572
            11  C2x C     2.8040  -11.2717
            12  C2x C     2.5592  -12.0621
            13  O5x O     3.2427  -13.3738
            14  C1x C     4.9130  -10.4676
            15  O7x O     6.3180  -10.9027
            16  C7x C     6.7249  -11.6303
            17  C1a C     6.3180  -13.0594
            18  C1a C     3.6461   -9.8530
            19  O7x O     7.5462  -11.7310
            20  C7a C     5.1866  -13.7713
            21  C1a C     4.8088  -14.4442
            22  O7a O     5.8978  -13.7742
BOND        24
            1     1   4 1 #Down
            2     2   5 1
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     3   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1
            10    6  13 2
            11    8  14 1
            12    8  15 1
            13    9  16 1
            14    9  17 1 #Up
            15   10  18 1 #Down
            16   16  19 2
            17   10  14 1
            18   11  12 2
            19   15  16 1
            20    4  20 1
            21    1   2 1
            22   20  21 1
            23    1   3 1
            24   20  22 2


entry: C09300
name: --- - Aromaticin
formula: C15H18O3
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        18
            1   C1y C    -1.0552    0.4655
            2   C1z C    -0.7931   -0.3207
            3   C1y C    -0.6103    1.1655
            4   C2x C    -1.8793    0.4552
            5   C1x C    -0.0138   -0.6000
            6   C5x C    -1.4552   -0.8069
            7   C1a C    -0.8000   -1.1379
            8   C1x C     0.2103    1.2552
            9   C1a C    -1.0414    1.8621
            10  C2x C    -2.1241   -0.3345
            11  C1y C     0.7000   -0.1655
            12  O5x O    -1.4483   -1.6276
            13  C1y C     0.7897    0.6621
            14  C2y C     1.4552   -0.5034
            15  O7x O     1.6035    0.8276
            16  C7x C     2.0138    0.1069
            17  C2a C     1.6172   -1.3103
            18  O7x O     2.8310    0.0138
BOND        20
            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     3   9 1 #Down
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18    6  10 1
            19   11  13 1
            20   15  16 1


entry: C09301
name: --- - Artabsin
formula: C15H20O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C2y C    15.6702  -14.8925
            2   C1y C    16.1846  -15.5478
            3   C2y C    15.8531  -14.0888
            4   C2y C    14.8481  -14.9669
            5   C1y C    17.0202  -15.5400
            6   O7x O    15.9337  -16.3397
            7   C1z C    16.6019  -13.7260
            8   C2x C    15.1421  -13.6652
            9   C1x C    14.5218  -14.2122
            10  C1a C    14.4244  -15.6779
            11  C1y C    17.2813  -16.3331
            12  C1x C    17.5325  -14.8912
            13  C7x C    16.6095  -16.8262
            14  C1x C    17.3488  -14.0835
            15  C1a C    16.9848  -12.9918
            16  O1a O    16.3508  -12.9350
            17  C1a C    18.0665  -16.5826
            18  O7x O    16.6163  -17.6510
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     3   8 2
            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    7  15 1 #Down
            15    7  16 1 #Up
            16   11  17 1 #Down
            17   13  18 2
            18    8   9 1
            19   11  13 1
            20   12  14 1


entry: C09302
name: --- - Artecanin
formula: C15H18O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        20
            1   C1z C    16.2357  -13.8033
            2   C1y C    15.5240  -13.3874
            3   C1y C    16.0546  -14.6026
            4   O2x O    16.2346  -12.9772
            5   C1z C    16.9665  -13.4376
            6   C1y C    14.9046  -13.9366
            7   C1z C    15.2361  -14.6904
            8   C1y C    16.5708  -15.2311
            9   C1x C    17.7085  -13.7836
            10  C1a C    17.3571  -12.6011
            11  O2x O    14.4179  -14.6054
            12  C1a C    14.8398  -15.3985
            13  C1y C    17.3972  -15.2222
            14  O7x O    16.3290  -16.0243
            15  C1x C    17.9032  -14.5757
            16  C2y C    17.6581  -16.0084
            17  C7x C    17.0012  -16.5008
            18  C2a C    18.4425  -16.2558
            19  O7x O    17.0087  -17.3226
            20  O1a O    16.7458  -12.6333
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 2
            18   17  19 2
            19    2   4 1
            20    6   7 1
            21    7  11 1
            22   13  15 1
            23   16  17 1
            24    5  20 1 #Down


entry: C09303
name: --- - Arteglasin A
formula: C17H20O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        22
            1   C1y C    15.2383  -14.1159
            2   C1z C    14.4171  -14.1875
            3   C1y C    15.7514  -14.7712
            4   C2y C    15.4269  -13.3131
            5   C1y C    14.0920  -13.4298
            6   O2x O    13.5974  -14.0956
            7   C1a C    14.0257  -14.9089
            8   C1y C    16.5845  -14.7725
            9   O7x O    15.4923  -15.5597
            10  C1x C    14.7205  -12.8866
            11  C2y C    16.1795  -12.9540
            12  C1y C    17.1049  -14.1243
            13  C2y C    16.8390  -15.5667
            14  C7x C    16.1628  -16.0529
            15  C1x C    16.9249  -13.3153
            16  C1a C    16.1835  -12.1303
            17  O7a O    17.9094  -14.3098
            18  C2a C    17.6244  -15.8242
            19  O7x O    16.1618  -16.8783
            20  C7a C    18.6290  -13.9142
            21  C1a C    19.3338  -14.3398
            22  O7a O    18.6468  -13.0868
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 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            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    5   6 1
            23    5  10 1
            24   12  15 1
            25   13  14 1


entry: C09304
name: --- - Artemisiifolin
formula: C15H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        19
            1   C1y C    17.1408  -14.0968
            2   C1y C    16.6369  -14.7607
            3   O7x O    17.9302  -14.3706
            4   C1x C    16.9475  -13.2920
            5   C1y C    15.8047  -14.7739
            6   C2y C    17.1122  -15.4444
            7   C7x C    17.9110  -15.2047
            8   C2y C    16.1930  -12.9470
            9   C2x C    15.2754  -14.1315
            10  O1a O    15.4054  -15.4910
            11  C2a C    16.8434  -16.2249
            12  O7x O    18.5657  -15.7035
            13  C2x C    15.4465  -13.3213
            14  C1a C    16.1765  -12.1208
            15  C2y C    14.4575  -14.2192
            16  C1x C    14.7283  -12.9096
            17  C1x C    14.1189  -13.4648
            18  C1b C    14.0440  -14.9253
            19  O1a O    14.4521  -15.6423
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     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    7  12 2
            12    8  13 2
            13    8  14 1
            14    9  15 2
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18    6   7 1
            19   16  17 1
            20   18  19 1


entry: C09305
name: --- - Psoralen - Ficusin
formula: C11H6O3
kcf:
ATOM        14
            1   C8y C     0.3655    0.4690
            2   C8y C     0.3517   -0.3552
            3   C8x C    -0.3483    0.8931
            4   C8x C     1.0862    0.8690
            5   C8x C    -0.3690   -0.7655
            6   O7x O     1.0586   -0.7793
            7   C8y C    -1.0655    0.4862
            8   C8x C     1.7966    0.4483
            9   C8y C    -1.0793   -0.3414
            10  C8y C     1.7828   -0.3793
            11  C8x C    -1.8517    0.7552
            12  O2x O    -1.8724   -0.5862
            13  O7x O     2.4931   -0.8069
            14  C8x C    -2.3483    0.0897
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 2
            13   11  14 2
            14    7   9 1
            15    8  10 1
            16   12  14 1


entry: C09306
name: --- - Sulfur dioxide
formula: SO2
kcf:
ATOM        3
            1   S4a S    26.2500  -16.7300
            2   O3c O    27.6500  -16.7300
            3   O3c O    24.8500  -16.7300
BOND        2
            1     1   2 2
            2     1   3 2


entry: C09307
name: --- - Pteryxin
formula: C21H22O7
kcf:
ATOM        28
            1   O7a O     4.7197  -13.5890
            2   C7a C     5.4342  -13.1723
            3   C2c C     6.1528  -13.5890
            4   C1a C     6.8715  -13.1723
            5   C2b C     6.1528  -14.4182
            6   C1a C     5.4342  -14.8307
            7   C8y C     4.7166  -11.1658
            8   C1y C     4.7132  -11.9976
            9   C8y C     5.4338  -10.7445
            10  C8y C     3.9987  -10.7411
            11  C1y C     3.9918  -12.4045
            12  O7a O     5.4353  -12.4614
            13  C8y C     5.4373   -9.9162
            14  O7x O     6.1484  -11.1658
            15  O2x O     3.2773  -11.1590
            16  C8x C     3.9987   -9.9093
            17  C1z C     3.2738  -11.9873
            18  O7a O     3.9849  -13.2363
            19  C8x C     4.7235   -9.4989
            20  C8x C     6.1587   -9.5127
            21  C8y C     6.8664  -10.7514
            22  C7a C     3.2600  -13.6542
            23  C8x C     6.8733   -9.9265
            24  O7x O     7.5877  -11.1796
            25  C1a C     2.5420  -13.2294
            26  O7a O     3.2566  -14.4860
            27  C1a C     2.5358  -11.6061
            28  C1a C     2.6328  -12.4580
BOND        30
            1     2   3 1
            2     5   6 1
            3     1   2 2
            4     3   4 1
            5    10  15 1
            6    10  16 1
            7    11  17 1
            8    11  18 1 #Up
            9    13  19 1
            10   13  20 1
            11   14  21 1
            12   18  22 1
            13   20  23 2
            14   21  24 2
            15   22  25 1
            16   22  26 2
            17   15  17 1
            18   16  19 2
            19   21  23 1
            20    7   8 1
            21    7   9 1
            22    7  10 2
            23    8  11 1
            24    8  12 1 #Up
            25    9  13 2
            26    9  14 1
            27   12   2 1
            28   17  27 1
            29    3   5 2
            30   17  28 1


entry: C09308
name: --- - Rutamarin
formula: C21H24O5
kcf:
ATOM        26
            1   C1d C     2.6958  -11.8626
            2   C1a C     1.8557  -11.8328
            3   C8y C     4.7217  -12.2182
            4   C8y C     4.7079  -11.3996
            5   C8x C     5.4375  -12.6098
            6   O2x O     3.9480  -12.4830
            7   C8x C     5.4065  -10.9796
            8   C1x C     3.9273  -11.1582
            9   C8y C     6.1319  -12.1906
            10  C8y C     6.1216  -11.3754
            11  O7x O     6.8477  -12.5899
            12  C8x C     6.8236  -10.9589
            13  C8y C     7.5455  -12.1699
            14  C8y C     7.5317  -11.3547
            15  O7x O     8.2538  -12.5657
            16  C1d C     8.2296  -10.9356
            17  C2b C     8.9454  -11.3341
            18  C2a C     9.6467  -10.9149
            19  C1a C     7.7275  -10.3161
            20  C1a C     8.7508  -10.3139
            21  C1y C     3.5124  -11.8680
            22  C7a C     1.1834  -13.0375
            23  O7a O     2.0520  -12.5376
            24  C1a C     0.4813  -12.6292
            25  O7a O     1.1834  -13.8500
            26  C1a C     2.1492  -11.1695
BOND        28
            1     6  21 1
            2     7  10 1
            3     9  11 1
            4    10  12 1
            5    11  13 1
            6    12  14 2
            7    13  15 2
            8    14  16 1
            9    16  17 1
            10   17  18 2
            11    8  21 1
            12    9  10 2
            13   13  14 1
            14   16  19 1
            15    1   2 1
            16   16  20 1
            17    3   4 1
            18   21   1 1
            19    3   5 2
            20    3   6 1
            21   22  23 1
            22    4   7 2
            23   22  24 1
            24    4   8 1
            25   22  25 2
            26    1  23 1
            27    5   9 1
            28    1  26 1


entry: C09309
name: --- - Rutarin
formula: C20H24O10
kcf:
ATOM        30
            1   C8y C     4.7816  -10.8684
            2   C8y C     5.5126  -11.2477
            3   C8y C     4.7505  -10.0443
            4   O2x O     4.0057  -11.1546
            5   C8y C     6.2023  -10.8029
            6   O2a O     5.5505  -12.0684
            7   C8x C     5.4402   -9.5995
            8   C1x C     3.9574   -9.8202
            9   C1y C     3.4988  -10.5064
            10  C8y C     6.1712   -9.9822
            11  O7x O     6.9264  -11.1857
            12  C1y C     4.6471  -12.5512
            13  C1d C     2.6747  -10.5374
            14  C8x C     6.8678   -9.5477
            15  C8y C     7.6230  -10.7477
            16  O2x O     3.9367  -12.1408
            17  C1y C     4.6471  -13.3753
            18  C1a C     2.2333   -9.8374
            19  O1a O     1.9264  -10.5546
            20  C1a C     2.2195  -11.2650
            21  C8x C     7.5919   -9.9305
            22  O7x O     8.3505  -11.1339
            23  C1y C     3.2195  -12.5512
            24  C1y C     3.9367  -13.7891
            25  O1a O     5.3643  -13.7891
            26  C1y C     3.2195  -13.3753
            27  C1b C     2.5057  -12.1408
            28  O1a O     2.5057  -13.7891
            29  O1a O     1.7919  -12.5512
            30  O1a O     3.9384  -14.6141
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11   12   6 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   23  26 1
            26   23  27 1 #Up
            27   26  28 1 #Down
            28   27  29 1
            29    7  10 1
            30    8   9 1
            31   15  21 1
            32   24  26 1
            33   24  30 1 #Up


entry: C09310
name: --- - Samidin
formula: C21H22O7
kcf:
ATOM        28
            1   C8y C     5.4654  -11.2866
            2   C1y C     5.4344  -12.1039
            3   C8y C     6.1930  -10.8970
            4   C8y C     4.7723  -10.8487
            5   C1y C     4.7102  -12.4901
            6   O7a O     6.1344  -12.5453
            7   C8y C     6.2275  -10.0763
            8   O7x O     6.8861  -11.3384
            9   O2x O     4.0447  -11.2315
            10  C8x C     4.7999  -10.0211
            11  C1z C     4.0137  -12.0522
            12  O7a O     4.6792  -13.3142
            13  C7a C     6.1033  -13.3694
            14  C8x C     5.5275   -9.6384
            15  C8x C     6.9551   -9.6970
            16  C8y C     7.6137  -10.9590
            17  C1a C     3.2861  -11.5487
            18  C1a C     3.2826  -12.4349
            19  C7a C     3.9482  -13.7004
            20  C1a C     6.8033  -13.8073
            21  O7a O     5.3758  -13.7556
            22  C8x C     7.6482  -10.1384
            23  O7x O     8.3068  -11.4004
            24  C2b C     3.2516  -13.2591
            25  O7a O     3.9171  -14.5246
            26  C2c C     2.5206  -13.6453
            27  C1a C     1.8240  -13.2073
            28  C1a C     2.4895  -14.4694
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    9  11 1
            29   10  14 2
            30   16  22 1


entry: C09311
name: --- - Scoparone
formula: C11H10O4
kcf:
ATOM        15
            1   C8y C     0.5034    0.4966
            2   C8y C     0.5414   -0.3276
            3   C8x C    -0.2345    0.8759
            4   C8x C     1.2000    0.9379
            5   C8x C    -0.1483   -0.7793
            6   O7x O     1.2759   -0.7069
            7   C8y C    -0.9276    0.4276
            8   C8x C     1.9310    0.5621
            9   C8y C    -0.8862   -0.4034
            10  C8y C     1.9690   -0.2621
            11  O2a O    -1.6655    0.8034
            12  O2a O    -1.5828   -0.8552
            13  O7x O     2.7069   -0.6448
            14  C1a C    -2.3621    0.3517
            15  C1a C    -2.3207   -0.4793
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15    7   9 1
            16    8  10 1


entry: C09312
name: --- - Seselin
formula: C14H12O3
kcf:
ATOM        17
            1   C8y C     0.5759    0.2069
            2   C8y C    -0.1310   -0.2069
            3   C8y C     0.5793    1.0310
            4   O7x O     1.2897   -0.2103
            5   C8y C    -0.8483    0.2069
            6   C2x C    -0.1310   -1.0310
            7   C8x C    -0.1310    1.4448
            8   C8x C     1.2966    1.4414
            9   C8y C     2.0069    0.2000
            10  C8x C    -0.8483    1.0310
            11  O2x O    -1.5621   -0.2069
            12  C2x C    -0.8448   -1.4483
            13  C8x C     2.0103    1.0241
            14  O7x O     2.7172   -0.2138
            15  C1z C    -1.5621   -1.0345
            16  C1a C    -2.1862   -1.6379
            17  C1a C    -2.2241   -0.5966
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 2
            14   11  15 1
            15   15  16 1
            16   15  17 1
            17    7  10 2
            18    9  13 1
            19   12  15 1


entry: C09313
name: --- - 5,6,7-Trimethoxycoumarin
formula: C12H12O5
kcf:
ATOM        17
            1   C8y C     0.5034    0.2448
            2   C8y C    -0.2069    0.6586
            3   C8y C     0.5000   -0.5828
            4   C8x C     1.2241    0.6552
            5   C8y C    -0.9276    0.2448
            6   O2a O    -0.2069    1.4897
            7   C8x C    -0.2069   -1.0000
            8   O7x O     1.2172   -1.0035
            9   C8x C     1.9414    0.2414
            10  C8y C    -0.9276   -0.5828
            11  O2a O    -1.6448    0.6586
            12  C1a C     0.5103    1.9035
            13  C8y C     1.9379   -0.5897
            14  O2a O    -1.6448   -1.0000
            15  C1a C    -2.3655    0.2483
            16  O7x O     2.6552   -1.0069
            17  C1a C    -2.3655   -0.5828
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   13  16 2
            16   14  17 1
            17    7  10 2
            18    9  13 1


entry: C09314
name: --- - Trioxsalen - Trioxysalen - 4,8,5'-Trimethylpsoralen
formula: C14H12O3
kcf:
ATOM        17
            1   C8y C    26.1123  -17.2240
            2   C8y C    26.1123  -18.6244
            3   O7x O    27.3251  -19.3246
            4   C8y C    28.5379  -18.6244
            5   C8x C    28.5379  -17.2240
            6   C8y C    27.3251  -16.5238
            7   C8x C    24.8995  -16.5238
            8   C8y C    23.6867  -17.2240
            9   C8y C    23.6867  -18.6244
            10  C8y C    24.8995  -19.3246
            11  C8x C    22.3548  -16.7913
            12  C8y C    21.5316  -17.9242
            13  O2x O    22.3548  -19.0572
            14  C1a C    20.1605  -17.9242
            15  C1a C    24.8995  -20.7249
            16  O7x O    29.7694  -19.3356
            17  C1a C    27.3251  -15.1236
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   10  15 1
            18    4  16 2
            19    6  17 1


entry: C09315
name: --- - Umbelliferone - 7-Hydroxycoumarin
formula: C9H6O3
kcf:
ATOM        12
            1   C8y C     0.0000    0.5552
            2   C8y C    -0.0034   -0.2724
            3   C8x C    -0.7138    0.9690
            4   C8x C     0.7207    0.9655
            5   C8x C    -0.7138   -0.6897
            6   O7x O     0.7138   -0.6931
            7   C8x C    -1.4345    0.5552
            8   C8x C     1.4379    0.5483
            9   C8y C    -1.4345   -0.2724
            10  C8y C     1.4345   -0.2793
            11  O1a O    -2.1552   -0.6897
            12  O7x O     2.1517   -0.7000
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12    7   9 1
            13    8  10 1


entry: C09316
name: --- - Visnadin - Visnadine
formula: C21H24O7
kcf:
ATOM        28
            1   C8y C     5.4151  -11.2576
            2   C1y C     5.4185  -12.0817
            3   C8y C     6.1261  -10.8507
            4   C8y C     4.7089  -10.8507
            5   C1y C     4.7089  -12.4955
            6   O7a O     6.1364  -12.4920
            7   C8y C     6.1295  -10.0300
            8   O7x O     6.8365  -11.2611
            9   O2x O     3.9986  -11.2611
            10  C8x C     4.7089  -10.0300
            11  C1z C     3.9986  -12.0817
            12  O7a O     4.7124  -13.3163
            13  C7a C     6.1399  -13.3163
            14  C8x C     5.4151   -9.6162
            15  C8x C     6.8434   -9.6196
            16  C8y C     7.5503  -10.8576
            17  C1a C     3.4226  -11.3576
            18  C1a C     3.1709  -12.0575
            19  C7a C     4.0020  -13.7232
            20  C1a C     6.8538  -13.7266
            21  O7a O     5.4220  -13.7301
            22  C8x C     7.5538  -10.0369
            23  O7x O     8.2571  -11.2680
            24  C1c C     3.2916  -13.3163
            25  O7a O     4.0020  -14.5438
            26  C1b C     2.5814  -13.7266
            27  C1a C     3.2881  -12.4955
            28  C1a C     1.8710  -13.3197
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   24  26 1
            26   24  27 1 #Up
            27   26  28 1
            28    9  11 1
            29   10  14 2
            30   16  22 1


entry: C09317
name: --- - Xanthyletin
formula: C14H12O3
kcf:
ATOM        17
            1   C1z C    -1.9448   -0.3000
            2   O2x O    -1.2379   -0.7069
            3   C2x C    -1.9448    0.5172
            4   C1a C    -2.7483    0.1379
            5   C1a C    -2.6655   -0.9241
            6   C8y C    -0.5379   -0.3000
            7   C2x C    -1.2379    0.9241
            8   C8y C    -0.5379    0.5172
            9   C8x C     0.1759   -0.7069
            10  C8x C     0.1759    0.9241
            11  C8y C     0.8759   -0.3000
            12  C8y C     0.8793    0.5172
            13  O7x O     1.5828   -0.7103
            14  C8x C     1.5897    0.9207
            15  C8y C     2.2897   -0.3069
            16  C8x C     2.2931    0.5103
            17  O7x O     3.0000   -0.7172
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     6   8 1
            8     6   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    7   8 1
            18   11  12 2
            19   15  16 1


entry: C09318
name: --- - Abyssinone I
formula: C20H18O4
kcf:
ATOM        24
            1   C1y C     4.6957  -11.8875
            2   O2x O     3.9853  -11.4737
            3   C1x C     4.6922  -12.7116
            4   C8y C     3.2681  -11.8806
            5   C5x C     3.9784  -13.1220
            6   C8y C     3.2647  -12.7082
            7   C8x C     2.5578  -11.4703
            8   O5x O     3.9750  -13.9461
            9   C8x C     2.5578  -13.1185
            10  C8y C     1.8405  -11.8806
            11  C8x C     1.8405  -12.7082
            12  O1a O     1.1267  -11.4703
            13  C8y C     5.4118  -11.4779
            14  C8x C     6.1233  -11.8944
            15  C8x C     5.4129  -10.6565
            16  C8y C     6.8405  -11.4841
            17  C8x C     6.1302  -10.2461
            18  C8y C     6.8440  -10.6599
            19  C2x C     7.5509  -11.9013
            20  O2x O     7.5578  -10.2530
            21  C2x C     8.2681  -11.4909
            22  C1z C     8.2716  -10.6668
            23  C1a C     8.9888  -10.2599
            24  C1a C     9.0198  -11.1323
BOND        27
            1     5   6 1
            2    10  11 1
            3     1  13 1 #Down
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     4   6 2
            9     4   7 1
            10    5   8 2
            11    6   9 1
            12    7  10 2
            13    9  11 2
            14   10  12 1
            15   13  14 2
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   16  18 2
            20   16  19 1
            21   18  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   22  24 1
            26   17  18 1
            27   21  22 1


entry: C09319
name: --- - Abyssinone V
formula: C25H28O5
kcf:
ATOM        30
            1   C8y C     2.9163  -13.9344
            2   C8y C     2.9197  -13.1068
            3   C5x C     3.6335  -14.3551
            4   C8y C     2.2094  -14.3516
            5   O2x O     3.6404  -12.6964
            6   C8x C     2.2094  -12.6930
            7   C1x C     4.3542  -13.9413
            8   O5x O     3.6301  -15.1826
            9   C8x C     1.4887  -13.9344
            10  O1a O     2.2094  -15.1826
            11  C1y C     4.3576  -13.1137
            12  C8y C     1.4887  -13.1068
            13  O1a O     0.7680  -12.6930
            14  C8y C     5.0783  -12.7033
            15  C8x C     5.7921  -13.1206
            16  C8x C     5.0783  -11.8758
            17  C8y C     6.5128  -12.7102
            18  C8y C     5.7990  -11.4620
            19  C8y C     6.5163  -11.8826
            20  C1b C     7.2301  -13.1275
            21  C1b C     5.8025  -10.6344
            22  O1a O     7.2370  -11.4689
            23  C2b C     7.9473  -12.7171
            24  C2b C     6.5232  -10.2240
            25  C2c C     8.6611  -13.1309
            26  C2c C     6.5266   -9.3930
            27  C1a C     9.3818  -12.7240
            28  C1a C     8.6576  -13.9620
            29  C1a C     7.2473   -8.9792
            30  C1a C     5.8094   -8.9758
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   12  13 1
            13    7  11 1
            14    9  12 1
            15   11  14 1 #Down
            16   14  15 2
            17   14  16 1
            18   15  17 1
            19   16  18 2
            20   17  19 2
            21   17  20 1
            22   18  21 1
            23   19  22 1
            24   20  23 1
            25   21  24 1
            26   23  25 2
            27   24  26 2
            28   25  27 1
            29   25  28 1
            30   26  29 1
            31   26  30 1
            32   18  19 1


entry: C09320
name: --- - Afzelechin - 3,5,7,4'-Tetrahydroxyflavan
formula: C15H14O5
kcf:
ATOM        20
            1   C8y C    14.5982  -15.1611
            2   C8y C    14.6016  -14.3342
            3   C1x C    15.3112  -15.5783
            4   C8y C    13.8920  -15.5749
            5   O2x O    15.3181  -13.9246
            6   C8x C    13.8920  -13.9246
            7   C1y C    16.0319  -15.1680
            8   C8x C    13.1754  -15.1611
            9   O1a O    13.8920  -16.3948
            10  C1y C    16.0353  -14.3411
            11  C8y C    13.1754  -14.3342
            12  O1a O    16.7485  -15.5921
            13  O1a O    12.4658  -13.9280
            14  C8y C    16.7485  -13.9315
            15  C8x C    17.4650  -14.3445
            16  C8x C    16.7485  -13.1081
            17  C8x C    18.1815  -13.9384
            18  C8x C    17.4684  -12.6943
            19  C8y C    18.1815  -13.1115
            20  O1a O    18.8946  -12.7012
BOND        22
            1     4   9 1
            2     5  10 1
            3     6  11 2
            4     7  12 1 #Up
            5    11  13 1
            6     7  10 1
            7     8  11 1
            8     1   2 2
            9    10  14 1 #Down
            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   14  15 2
            17   14  16 1
            18   15  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   18  19 1


entry: C09321
name: --- - 2'-Hydroxychalcone
formula: C15H12O2
kcf:
ATOM        17
            1   C8y C     1.3552   -0.2207
            2   C5a C     0.6345   -0.6379
            3   C8y C     1.3414    0.6069
            4   C8x C     2.0759   -0.6138
            5   C2b C    -0.0862   -0.2448
            6   O5a O     0.6552   -1.4655
            7   C8x C     2.0448    1.0379
            8   O1a O     0.6172    1.0035
            9   C8x C     2.7931   -0.1966
            10  C2b C    -0.7828   -0.6621
            11  C8x C     2.7724    0.6345
            12  C8y C    -1.5103   -0.2724
            13  C8x C    -1.5241    0.5552
            14  C8x C    -2.2138   -0.6931
            15  C8x C    -2.2483    0.9517
            16  C8x C    -2.9448   -0.3034
            17  C8x C    -2.9655    0.5276
BOND        18
            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 2
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    9  11 2
            18   16  17 1


entry: C09322
name: --- - Actinodaphnine - Actinodaphine
formula: C18H17NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        23
            1   C8y C     5.1458  -11.2613
            2   C8y C     5.8596  -10.8475
            3   C8y C     5.1458  -12.0855
            4   C8y C     4.4251  -10.8475
            5   C1y C     6.5734  -11.2613
            6   C8y C     5.8630  -10.0165
            7   C8y C     5.8561  -12.4958
            8   C8x C     4.4355  -12.4924
            9   C8y C     4.4286  -10.0199
            10  O2x O     3.6389  -11.1027
            11  C1x C     6.5734  -12.0855
            12  N1x N     7.2975  -10.8510
            13  C8x C     5.1458   -9.6061
            14  C1x C     6.5837   -9.6061
            15  C8x C     5.8561  -13.3130
            16  C8y C     4.4355  -13.3096
            17  O2x O     3.6458   -9.7613
            18  C1x C     3.1596  -10.4303
            19  C1x C     7.3010  -10.0234
            20  C8y C     5.1424  -13.7234
            21  O2a O     3.7079  -13.7165
            22  O1a O     5.1389  -14.5510
            23  C1a C     2.9975  -13.2958
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 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   15  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23    7  11 1
            24    9  13 1
            25   14  19 1
            26   16  20 1
            27   17  18 1


entry: C09323
name: --- - Adiantifoline
formula: C42H50N2O9
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        53
            1   C8y C     3.2793  -10.4294
            2   C8y C     3.9931  -10.0156
            3   C8y C     3.2793  -11.2536
            4   C8y C     2.5586  -10.0156
            5   C8y C     3.9966   -9.1880
            6   C1y C     4.7069  -10.4329
            7   C8y C     3.9897  -11.6639
            8   C8x C     2.5690  -11.6605
            9   C8y C     2.5621   -9.1915
            10  O2a O     1.8414  -10.4294
            11  C8y C     3.2793   -8.7742
            12  C1x C     4.7172   -8.7777
            13  C1x C     4.7034  -11.2570
            14  N1y N     5.4241  -10.0225
            15  C8x C     3.9897  -12.4846
            16  C8y C     2.5690  -12.4811
            17  O2a O     1.8414   -8.7742
            18  C1a C     1.1310  -10.0122
            19  O2a O     3.2759   -7.9582
            20  C1x C     5.4276   -9.1949
            21  C1a C     6.1379  -10.4363
            22  C8y C     3.2759  -12.8949
            23  O2a O     1.8414  -12.8880
            24  C1a C     1.1276   -9.1846
            25  C1a C     2.5586   -7.5387
            26  O2a O     3.2724  -13.7191
            27  C1a C     1.1310  -12.4674
            28  C8y C     3.9897  -14.1329
            29  C8y C     4.7103  -13.7225
            30  C8x C     3.9828  -14.9639
            31  C1b C     4.7069  -12.8949
            32  C8x C     5.4207  -14.1398
            33  C8y C     4.7000  -15.3811
            34  C1y C     5.4172  -12.4777
            35  C8y C     5.4172  -14.9708
            36  O2a O     4.6966  -16.2053
            37  C8y C     6.1345  -12.8949
            38  N1y N     5.4172  -11.6501
            39  O2a O     6.1310  -15.3846
            40  C1a C     4.1069  -16.7880
            41  C8y C     6.8517  -12.4811
            42  C8x C     6.1345  -13.7225
            43  C1x C     6.1379  -11.2398
            44  C1a C     4.7000  -12.0639
            45  C1a C     6.1310  -16.2087
            46  C8x C     7.5690  -12.8984
            47  C1x C     6.8517  -11.6536
            48  C8y C     6.8517  -14.1363
            49  C8y C     7.5690  -13.7260
            50  O2a O     6.8483  -14.9570
            51  O2a O     8.2793  -14.1329
            52  C1a C     7.5621  -15.3742
            53  C1a C     8.9966  -13.7156
BOND        59
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   22  26 1
            26   23  27 1
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   38  43 1
            43   38  44 1
            44   39  45 1
            45   41  46 2
            46   41  47 1
            47   42  48 1
            48   46  49 1
            49   48  50 1
            50   49  51 1
            51   50  52 1
            52   51  53 1
            53    7  13 1
            54    9  11 1
            55   14  20 1
            56   16  22 1
            57   33  35 2
            58   43  47 1
            59   48  49 2


entry: C09324
name: --- - (+)-Adlumine
formula: C21H21NO6
comment: Isoquinoline Alkaloids: Phthalideisoquinoline
kcf:
ATOM        28
            1   C8x C    16.5789  -14.5015
            2   C8x C    15.8579  -14.9097
            3   C8y C    17.2960  -14.9198
            4   C8y C    17.2887  -15.7501
            5   C7x C    18.0722  -16.0164
            6   O7x O    18.5677  -15.3481
            7   C1y C    18.0880  -14.6714
            8   C1y C    18.0971  -13.8388
            9   C8y C    17.3757  -13.4250
            10  N1y N    18.8178  -13.4319
            11  C8y C    17.3791  -12.5933
            12  C8x C    16.6647  -13.8388
            13  C1x C    18.8212  -12.5968
            14  C1a C    19.5358  -13.8422
            15  C8x C    16.6647  -12.1719
            16  C1x C    18.1040  -12.1753
            17  C8y C    15.9398  -13.4250
            18  C8y C    15.9398  -12.5933
            19  O2a O    15.2183  -13.8388
            20  O2a O    15.2183  -12.1719
            21  C1a C    14.4970  -13.4250
            22  C1a C    14.4970  -12.5864
            23  O7x O    18.3244  -16.8075
            24  C8y C    16.5687  -16.1592
            25  C8y C    15.8534  -15.7406
            26  O2x O    15.2353  -16.2930
            27  C1x C    15.5671  -17.0504
            28  O2x O    16.3901  -16.9677
BOND        32
            1    24   4 1
            2     3   1 1
            3     3   4 2
            4     4   5 1
            5     7   8 1
            6     8   9 1
            7     8  10 1
            8     9  11 2
            9     9  12 1
            10   10  13 1
            11   10  14 1
            12   11  15 1
            13   11  16 1
            14   12  17 2
            15   15  18 2
            16   17  19 1
            17   18  20 1
            18   19  21 1
            19   20  22 1
            20   13  16 1
            21   17  18 1
            22    5   6 1
            23    5  23 2
            24    6   7 1
            25    7   3 1
            26    1   2 2
            27    2  25 1
            28   24  25 2
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  24 1


entry: C09325
name: --- - Aknadicine
formula: C19H23NO5
comment: Isoquinoline Alkaloids: Hasubanan
kcf:
ATOM        25
            1   C1z C     5.0944  -11.8471
            2   C1z C     5.7668  -12.2436
            3   C8y C     5.0944  -11.0712
            4   C1x C     4.4220  -12.2299
            5   C1x C     5.7668  -11.4505
            6   C2y C     5.7599  -13.0195
            7   C1x C     6.4427  -11.8540
            8   N1x N     7.2254  -12.2678
            9   C8y C     5.7703  -10.6850
            10  C8y C     4.4185  -10.6850
            11  C5x C     4.4151  -13.0092
            12  C1x C     7.2220  -11.4850
            13  C2y C     5.0841  -13.3988
            14  O2a O     6.4289  -13.4057
            15  C1x C     6.4461  -11.0712
            16  C8x C     5.7703   -9.8988
            17  C8y C     4.4185   -9.8988
            18  O1a O     3.7392  -11.0712
            19  O5x O     3.7358  -13.3954
            20  O2a O     5.0806  -14.1747
            21  C1a C     6.4254  -14.1885
            22  C8x C     5.0978   -9.5092
            23  O2a O     3.7427   -9.5092
            24  C1a C     5.7565  -14.5678
            25  C1a C     3.0668   -9.8954
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   10  18 1
            18   11  19 2
            19   13  20 1
            20   14  21 1
            21   16  22 2
            22   17  23 1
            23   20  24 1
            24   23  25 1
            25    8  12 1
            26    9  15 1
            27   11  13 1
            28   17  22 1


entry: C09326
name: --- - Alamarine
formula: C19H18N2O4
comment: Isoquinoline Alkaloids: Isoquinonaphthyridine
kcf:
ATOM        25
            1   C8y C     6.0194  -11.2172
            2   C8y C     5.3022  -10.8034
            3   N4y N     6.7401  -10.8103
            4   C8x C     6.0125  -12.0448
            5   C8y C     5.3056   -9.9759
            6   C8x C     4.5884  -11.2207
            7   C8y C     7.4504  -11.2310
            8   C1x C     6.7435   -9.9793
            9   C8y C     6.7263  -12.4586
            10  C1x C     6.0263   -9.5655
            11  C8x C     4.5884   -9.5621
            12  C8y C     3.8746  -10.8034
            13  C8y C     7.4435  -12.0586
            14  O5x O     8.1642  -10.8069
            15  C8y C     6.7194  -13.2828
            16  C8y C     3.8746   -9.9759
            17  O1a O     3.1573  -11.2207
            18  C8x C     8.1504  -12.4724
            19  C8x C     7.4263  -13.7000
            20  C1c C     5.9953  -13.6897
            21  O2a O     3.1573   -9.5621
            22  N5x N     8.1435  -13.2966
            23  C1a C     5.9884  -14.5207
            24  O1a O     5.2746  -13.2759
            25  C1a C     2.4401   -9.9690
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   15  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1
            25    8  10 1
            26    9  13 2
            27   12  16 1
            28   19  22 1


entry: C09327
name: --- - Alangicine
formula: C28H36N2O5
comment: Isoquinoline Alkaloids: Emetine
kcf:
ATOM        35
            1   C8y C     4.7141   -9.9603
            2   C1y C     5.4279  -10.3741
            3   C8y C     4.7176   -9.1293
            4   C8x C     4.0038  -10.3741
            5   N1y N     6.1486   -9.9638
            6   C1x C     5.4210  -11.1983
            7   C8y C     4.0038   -8.7190
            8   C1x C     5.4348   -8.7190
            9   C8y C     3.2831   -9.9603
            10  C1x C     6.8589  -10.3879
            11  C1x C     6.1520   -9.1362
            12  C1y C     6.1348  -11.6155
            13  C8y C     3.2831   -9.1293
            14  O1a O     3.9934   -7.8879
            15  O2a O     2.5658  -10.3741
            16  C1y C     6.8520  -11.2121
            17  C1b C     6.1279  -12.4431
            18  O2a O     2.5658   -8.7190
            19  C1a C     1.8451   -9.9603
            20  C1b C     7.5658  -11.6224
            21  C2y C     5.4072  -12.8534
            22  C1a C     1.8486   -9.1259
            23  C1a C     8.2831  -11.2052
            24  C8y C     5.3934  -13.6845
            25  N2x N     4.7003  -12.4259
            26  C8y C     4.6727  -14.0776
            27  C8x C     6.1003  -14.1121
            28  C1x C     3.9762  -12.8293
            29  C8x C     4.6486  -14.9052
            30  C1x C     3.9658  -13.6569
            31  C8y C     6.0796  -14.9362
            32  C8y C     5.3555  -15.3362
            33  O2a O     6.7934  -15.3603
            34  O1a O     5.3520  -16.1638
            35  C1a C     6.7762  -16.1879
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   13  18 1
            18   15  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   24  26 2
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 2
            31   29  32 2
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35    8  11 1
            36    9  13 1
            37   12  16 1
            38   28  30 1
            39   31  32 1


entry: C09328
name: --- - Alangimarckine
formula: C29H37N3O3
comment: Isoquinoline Alkaloids: Tubulosine
kcf:
ATOM        35
            1   C8y C    13.9281   -6.3547
            2   C8y C    13.9454   -7.1892
            3   C1y C    13.2005   -5.9616
            4   N4x N    14.7143   -6.0823
            5   C8y C    14.7419   -7.4237
            6   C1x C    13.2385   -7.6168
            7   C1b C    12.4833   -5.5444
            8   N1x N    12.4902   -6.3892
            9   C8y C    15.2212   -6.7478
            10  C8x C    15.0971   -8.1789
            11  C1x C    12.5109   -7.2168
            12  C1y C    12.4833   -4.7203
            13  C8x C    16.0523   -6.8203
            14  C8x C    15.9247   -8.2513
            15  C1x C    11.7730   -4.3030
            16  C1y C    13.2040   -4.3168
            17  C8x C    16.4005   -7.5720
            18  C1y C    11.7799   -3.4789
            19  C1x C    13.2109   -3.4927
            20  C1b C    13.9178   -4.7272
            21  C8y C    11.0661   -3.0651
            22  N1y N    12.5005   -3.0720
            23  C1a C    14.6316   -4.3099
            24  C8y C    11.0695   -2.2341
            25  C8x C    10.3523   -3.4823
            26  C1x C    12.5040   -2.2409
            27  C8y C    10.3523   -1.8237
            28  C1x C    11.7902   -1.8272
            29  C8y C     9.6316   -3.0651
            30  C8y C     9.6316   -2.2341
            31  O2a O     8.9178   -3.4823
            32  O2a O     8.9178   -1.8237
            33  O1a O    10.3458   -0.9958
            34  C1a C     8.2041   -2.2375
            35  C1a C     8.2011   -3.0736
BOND        40
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     7  12 1
            10    9  13 1
            11   10  14 2
            12   12  15 1
            13   12  16 1
            14   13  17 2
            15   15  18 1
            16   16  19 1
            17   16  20 1 #Down
            18   18  21 1
            19   18  22 1
            20   20  23 1
            21   21  24 2
            22   21  25 1
            23   22  26 1
            24   24  27 1
            25   24  28 1
            26   25  29 2
            27   27  30 2
            28   29  31 1
            29   30  32 1
            30    5   9 2
            31    8  11 1
            32   14  17 1
            33   19  22 1
            34   26  28 1
            35   29  30 1
            36   27  33 1
            37    1   2 2
            38   32  34 1
            39    1   3 1
            40   31  35 1


entry: C09329
name: --- - Alangimarine
formula: C19H16N2O3
comment: Isoquinoline Alkaloids: Isoquinonaphthyridine
kcf:
ATOM        24
            1   C8y C     0.1862    0.2069
            2   C8y C    -0.5310    0.6241
            3   N4y N     0.9034    0.6172
            4   C8x C     0.1759   -0.6172
            5   C8y C    -0.5276    1.4517
            6   C8x C    -1.2448    0.2069
            7   C8y C     1.6172    0.1931
            8   C1x C     0.9069    1.4448
            9   C8y C     0.8931   -1.0345
            10  C1x C     0.1897    1.8621
            11  C8x C    -1.2448    1.8655
            12  C8y C    -1.9621    0.6241
            13  C8y C     1.6069   -0.6310
            14  O5x O     2.3310    0.6172
            15  C8y C     0.8828   -1.8552
            16  C8y C    -1.9621    1.4517
            17  O1a O    -2.6793    0.2069
            18  C8x C     2.3172   -1.0483
            19  C8x C     1.5931   -2.2759
            20  C2b C     0.1586   -2.2655
            21  O2a O    -2.6793    1.8655
            22  N5x N     2.3069   -1.8690
            23  C2a C     0.1552   -3.0931
            24  C1a C    -3.3966    1.4552
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   15  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 2
            23   21  24 1
            24    8  10 1
            25    9  13 2
            26   12  16 1
            27   19  22 1


entry: C09330
name: --- - Alangiside
formula: C25H31NO10
comment: Isoquinoline Alkaloids: Ipecoside
kcf:
ATOM        36
            1   C1y C    15.9658  -11.8323
            2   C8y C    15.2451  -11.4220
            3   N1y N    16.6831  -11.4289
            4   C1x C    15.9555  -12.6599
            5   C8y C    15.2486  -10.5944
            6   C8x C    14.5348  -11.8358
            7   C5x C    17.3900  -11.8461
            8   C1x C    16.6865  -10.6013
            9   C1y C    16.6727  -13.0772
            10  C1x C    15.9693  -10.1806
            11  C8x C    14.5348  -10.1772
            12  C8y C    13.8141  -11.4220
            13  C2y C    17.3831  -12.6737
            14  O5x O    18.1038  -11.4254
            15  C1y C    16.6624  -13.9013
            16  C8y C    13.8141  -10.5944
            17  O1a O    13.0969  -11.8358
            18  C2x C    18.0934  -13.0909
            19  C1y C    17.3658  -14.3151
            20  C2b C    15.9383  -14.3047
            21  O2a O    13.0969  -10.1772
            22  O2x O    18.0831  -13.9151
            23  O2a O    17.3589  -15.1427
            24  C2a C    15.9348  -15.1358
            25  C1a C    12.3796  -10.5909
            26  C1y C    18.0762  -15.5599
            27  O2x O    18.0762  -16.3875
            28  C1y C    18.7934  -15.1461
            29  C1y C    18.7934  -16.8013
            30  C1y C    19.5107  -15.5634
            31  O1a O    18.7900  -14.3151
            32  C1y C    19.5107  -16.3910
            33  C1b C    18.7831  -17.6254
            34  O1a O    20.2279  -15.1392
            35  O1a O    20.2210  -16.8013
            36  O1a O    19.5003  -18.0427
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   18  22 1
            22   19  23 1 #Up
            23   20  24 2
            24   21  25 1
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    8  10 1
            37    9  13 1
            38   12  16 1
            39   19  22 1
            40   30  32 1


entry: C09331
name: --- - Alpinine
formula: C23H29NO6
comment: Isoquinoline Alkaloids: Rhoeadine
kcf:
ATOM        30
            1   C1y C     6.3294  -11.1645
            2   C1y C     5.5225  -11.3508
            3   C8y C     6.8949  -11.7714
            4   N1y N     6.6880  -10.4163
            5   C8y C     4.8742  -10.8335
            6   O2x O     5.2811  -12.1439
            7   C8y C     6.6536  -12.5576
            8   C8x C     7.7018  -11.5852
            9   C1x C     6.3260   -9.6680
            10  C1a C     7.5156  -10.4128
            11  C8y C     4.8742  -10.0094
            12  C8x C     4.1570  -11.2542
            13  C1y C     5.8467  -12.7508
            14  C8y C     7.2122  -13.1645
            15  C8x C     8.2639  -12.1921
            16  C1x C     5.5191   -9.4921
            17  C8x C     4.1570   -9.5956
            18  C8y C     3.4363  -10.8370
            19  O2a O     5.6294  -13.5473
            20  C8y C     8.0191  -12.9818
            21  O2a O     6.9708  -13.9542
            22  C8y C     3.4363  -10.0094
            23  O2a O     2.7191  -11.2542
            24  C1a C     4.8225  -13.7576
            25  O2a O     8.6018  -13.5645
            26  C1a C     7.5570  -14.5439
            27  O2a O     2.7191   -9.5956
            28  C1a C     2.0018  -10.8370
            29  C1a C     8.3880  -14.3645
            30  C1a C     2.0018  -10.0059
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     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   12  18 2
            18   13  19 1 #Up
            19   14  20 2
            20   14  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30    7  13 1
            31   11  16 1
            32   15  20 1
            33   18  22 1


entry: C09332
name: --- - Tetrahydrofolyl-[Glu](2) - THF-L-glutamate
formula: C24H30N8O9
kcf:
ATOM        41
            1   C8y C    -4.4276    1.4379
            2   C8y C    -4.4379    0.7586
            3   N1x N    -3.8414    1.7724
            4   N5x N    -5.0172    1.7724
            5   N1x N    -3.8552    0.4207
            6   C8y C    -5.0172    0.4241
            7   C1x C    -3.2621    1.4310
            8   C8y C    -5.6035    1.4379
            9   C1y C    -3.2621    0.7586
            10  N4x N    -5.6035    0.7586
            11  O5x O    -5.0172   -0.2517
            12  N1a N    -6.1828    1.7724
            13  C1b C    -2.6759    0.4138
            14  N1b N    -2.1000    0.7483
            15  C8y C    -1.5103    0.4103
            16  C8x C    -1.5138   -0.2621
            17  C8x C    -0.9241    0.7483
            18  C8x C    -0.9310   -0.6034
            19  C8x C    -0.3414    0.4103
            20  C8y C    -0.3448   -0.2724
            21  C5a C     0.2379   -0.6069
            22  N1b N     0.8310   -0.2724
            23  O5a O     0.2379   -1.2862
            24  C1c C     1.4103   -0.6138
            25  C1b C     2.0000   -0.2759
            26  C6a C     1.4069   -1.2931
            27  C1b C     2.5862   -0.6172
            28  O6a O     0.8241   -1.6276
            29  O6a O     1.9897   -1.6310
            30  C5a C     3.1655   -0.2759
            31  N1b N     3.7448   -0.6069
            32  O5a O     3.1586    0.3966
            33  C1c C     4.3310   -0.2621
            34  C1b C     4.9207   -0.6000
            35  C6a C     4.3241    0.4138
            36  C1b C     4.9241   -1.2759
            37  O6a O     3.7379    0.7448
            38  O6a O     4.9069    0.7552
            39  C6a C     5.5103   -1.6069
            40  O6a O     5.5207   -2.2828
            41  O6a O     6.0931   -1.2655
BOND        43
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 2
            38   36  39 1
            39   39  40 1
            40   39  41 2
            41    7   9 1
            42    8  10 1
            43   19  20 1


entry: C09333
name: --- - Amurensine
formula: C19H19NO4
comment: Isoquinoline Alkaloids: Pavine
kcf:
ATOM        24
            1   C8y C    10.2956   -9.6553
            2   C1y C    10.9433   -9.1453
            3   C8y C    10.2901  -10.4701
            4   C8x C     9.5962   -9.2385
            5   C8y C    11.7419   -9.3280
            6   C1x C    11.3978   -9.8137
            7   C1y C    10.9301  -10.9875
            8   C8x C     9.5837  -10.8724
            9   C8y C     8.8821   -9.6450
            10  C8y C    12.0918  -10.0683
            11  C8x C    12.2070   -8.6489
            12  N1y N    10.5890   -9.9325
            13  C1x C    11.7299  -10.8078
            14  C8y C     8.8781  -10.4628
            15  O2x O     8.1082   -9.3883
            16  C8x C    12.9110  -10.1370
            17  C8y C    13.0277   -8.7207
            18  C1a C    11.0643  -10.2685
            19  O2x O     8.0982  -10.7092
            20  C1x C     7.6216  -10.0473
            21  C8y C    13.3833   -9.4640
            22  O1a O    13.4312   -8.0105
            23  O2a O    14.1888   -9.4664
            24  C1a C    14.5984   -8.7686
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   21  23 1
            23   23  24 1
            24    7  12 1 #Down
            25    9  14 1
            26   10  13 1
            27   17  21 1
            28   19  20 1


entry: C09334
name: --- - Amurine
formula: C19H19NO4
comment: Isoquinoline Alkaloids: Morphinan
kcf:
ATOM        24
            1   C1z C    15.0009  -14.9552
            2   C8y C    15.0181  -14.1517
            3   C2y C    15.6871  -15.3793
            4   C2x C    14.2974  -15.3414
            5   C1x C    15.6974  -14.5448
            6   C8y C    15.7284  -13.7690
            7   C8x C    14.3319  -13.7345
            8   C1y C    16.3974  -14.9931
            9   C2x C    15.6629  -16.1828
            10  C2y C    14.2733  -16.1448
            11  C1x C    17.0733  -14.5584
            12  C1x C    16.4181  -14.1897
            13  C8x C    15.7491  -12.9586
            14  C8y C    14.3491  -12.9276
            15  N1y N    17.0802  -15.4103
            16  C5x C    14.9560  -16.5655
            17  O2a O    13.5629  -16.5310
            18  C8y C    15.0595  -12.5414
            19  O2x O    13.7560  -12.3690
            20  C1a C    17.7905  -15.0172
            21  O5x O    14.9319  -17.3724
            22  C1a C    13.5560  -17.3379
            23  O2x O    14.9147  -11.7414
            24  C1x C    14.1112  -11.6379
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24    8  12 1
            25   10  16 1
            26   15  11 1
            27   14  18 2
            28   23  24 1


entry: C09335
name: --- - Ancistrocladine
formula: C25H29NO4
comment: stereoisomers: Hamatine [CAS: 56688-90-5] Isoquinoline Alkaloids: Acetogenic isoquinoline
kcf:
ATOM        30
            1   C8y C    16.6654  -14.5901
            2   C8y C    15.9551  -14.1694
            3   C8y C    16.6654  -15.4177
            4   C1x C    17.3792  -14.1728
            5   C8y C    15.9585  -13.3453
            6   C8y C    15.2344  -14.5866
            7   C8y C    15.9516  -15.8280
            8   C1y C    17.3826  -15.8280
            9   C1y C    18.0964  -14.5866
            10  C8y C    15.2482  -12.9315
            11  C8y C    16.6758  -12.9315
            12  C8x C    15.2344  -15.4142
            13  O1a O    14.5206  -14.1625
            14  O2a O    15.9516  -16.6522
            15  N1x N    18.0999  -15.4142
            16  C1a C    17.3895  -16.6522
            17  C1a C    18.8206  -14.1694
            18  C8y C    15.2447  -12.1039
            19  C8x C    14.5309  -13.3487
            20  C8x C    16.6758  -12.1039
            21  C1a C    17.3964  -13.3418
            22  C1a C    15.2344  -17.0659
            23  C8y C    15.9585  -11.6866
            24  C8y C    14.5240  -11.6901
            25  C8x C    13.8102  -12.9384
            26  O2a O    15.9620  -10.8625
            27  C8x C    13.8068  -12.1108
            28  O2a O    14.5240  -10.8625
            29  C1a C    16.6792  -10.4487
            30  C1a C    13.8102  -10.4487
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   5 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16    9  17 1 #Down
            17   10  18 2
            18   10  19 1
            19   11  20 1
            20   11  21 1
            21   14  22 1
            22   18  23 1
            23   18  24 1
            24   19  25 2
            25   23  26 1
            26   24  27 2
            27   24  28 1
            28   26  29 1
            29   28  30 1
            30    7  12 1
            31    9  15 1
            32   23  20 2
            33   25  27 1


entry: C09336
name: --- - Angoline
formula: C22H21NO5
comment: Isoquinoline Alkaloids: Benzophenanthridine
kcf:
ATOM        28
            1   C8y C     4.3199  -12.4300
            2   C8y C     4.3234  -11.5989
            3   C1y C     5.0372  -12.8472
            4   C8y C     3.6061  -12.8437
            5   C8y C     5.0441  -11.1886
            6   C8x C     3.6061  -11.1851
            7   N1y N     5.7579  -12.4334
            8   O2a O     5.0268  -13.6748
            9   C8y C     2.8855  -12.4300
            10  O2a O     3.6027  -13.6713
            11  C8y C     5.7579  -11.6058
            12  C8x C     5.0510  -10.3644
            13  C8x C     2.8855  -11.5989
            14  C1a C     6.4717  -12.8506
            15  C1a C     5.7441  -14.0851
            16  O2a O     2.1717  -12.8437
            17  C1a C     2.8820  -14.0782
            18  C8y C     6.4751  -11.1989
            19  C8x C     5.7717   -9.9541
            20  C1a C     1.4579  -12.4300
            21  C8y C     6.4855  -10.3748
            22  C8x C     7.1820  -11.6162
            23  C8x C     7.2027   -9.9679
            24  C8y C     7.8958  -11.2162
            25  C8y C     7.9061  -10.3920
            26  O2x O     8.6751  -11.4782
            27  O2x O     8.6924  -10.1506
            28  C1x C     9.1682  -10.8196
BOND        32
            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     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 2
            19   16  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    9  13 1
            30   19  21 1
            31   24  25 1
            32   27  28 1


entry: C09337
name: --- - Ankorine
formula: C19H29NO4
comment: Isoquinoline Alkaloids: Ipecoside
kcf:
ATOM        24
            1   C1y C     9.2575   -7.0823
            2   C8y C     8.5368   -6.6720
            3   N1y N     9.9748   -6.6789
            4   C1x C     9.2472   -7.9099
            5   C8y C     8.5403   -5.8444
            6   C8x C     7.8265   -7.0858
            7   C1x C    10.6817   -7.0961
            8   C1x C     9.9782   -5.8513
            9   C1y C     9.9644   -8.3272
            10  C1x C     9.2610   -5.4306
            11  C8y C     7.8265   -5.4272
            12  C8y C     7.1058   -6.6720
            13  C1y C    10.6748   -7.9237
            14  C1b C     9.9541   -9.1513
            15  C8y C     7.1058   -5.8444
            16  O2a O     6.3886   -7.0858
            17  C1b C    11.3851   -8.3409
            18  C1b C    10.6575   -9.5651
            19  O2a O     6.3886   -5.4272
            20  O1a O    11.3748   -9.1651
            21  C1a C    12.1026   -7.9337
            22  O1a O     7.8208   -4.6000
            23  C1a C     5.6728   -5.8374
            24  C1a C     5.6742   -6.6731
BOND        26
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     5  10 1
            6     5  11 1
            7     6  12 2
            8     7  13 1
            9     9  14 1
            10   11  15 2
            11   12  16 1
            12   13  17 1
            13   14  18 1
            14   15  19 1
            15    8  10 1
            16    9  13 1
            17   12  15 1
            18   18  20 1
            19    1   2 1
            20   17  21 1
            21    1   3 1
            22   11  22 1
            23    1   4 1
            24   19  23 1
            25    2   5 2
            26   16  24 1


entry: C09338
name: --- - Annolobine - Anolobine
formula: C17H15NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        21
            1   C8y C     5.5323  -10.8477
            2   C8y C     4.8151  -11.2615
            3   C1y C     6.2392  -11.2650
            4   C8y C     5.5358  -10.0201
            5   C8y C     4.8185  -12.0891
            6   C8y C     4.0978  -10.8477
            7   C1x C     6.2392  -12.0891
            8   N1x N     6.9634  -10.8546
            9   C8x C     4.8185   -9.6064
            10  C1x C     6.2496   -9.6098
            11  C8y C     5.5289  -12.4960
            12  C8x C     4.1082  -12.4960
            13  C8y C     4.1013  -10.0236
            14  O2x O     3.3116  -11.1029
            15  C1x C     6.9668  -10.0270
            16  C8x C     5.5289  -13.3167
            17  C8x C     4.1047  -13.3133
            18  O2x O     3.3185   -9.7650
            19  C1x C     2.8254  -10.4339
            20  C8y C     4.8151  -13.7270
            21  O1a O     4.8116  -14.5546
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    8  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 2
            20   20  21 1
            21    7  11 1
            22    9  13 1
            23   10  15 1
            24   17  20 1
            25   18  19 1


entry: C09339
name: --- - (-)-Annonaine - Anonaine
formula: C17H15NO2
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        20
            1   C8y C     5.5387  -11.3439
            2   C8y C     4.8207  -11.7617
            3   C8y C     5.5421  -10.5121
            4   C1y C     6.2490  -11.7617
            5   C8y C     4.0992  -11.3439
            6   C8y C     4.8241  -12.5901
            7   C8x C     4.8207  -10.0941
            8   C1x C     6.2594  -10.0975
            9   C1x C     6.2490  -12.5901
            10  N1x N     6.9773  -11.3508
            11  C8y C     4.1027  -10.5121
            12  O2x O     3.3055  -11.5956
            13  C8y C     5.5387  -13.0004
            14  C8x C     4.1061  -12.9970
            15  C1x C     6.9807  -10.5155
            16  O2x O     3.3124  -10.2569
            17  C1x C     2.8185  -10.9190
            18  C8x C     5.5352  -13.8253
            19  C8x C     4.1061  -13.8219
            20  C8x C     4.8207  -14.2363
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            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   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 2
            20    7  11 1
            21    9  13 1
            22   10  15 1
            23   16  17 1
            24   19  20 1


entry: C09340
name: --- - (-)-Apoglaziovine
formula: C18H19NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        22
            1   C8y C     5.4203  -11.2883
            2   C8y C     4.7099  -11.6986
            3   C1y C     6.1341  -11.7020
            4   C8y C     5.4272  -10.4607
            5   C8y C     4.7134  -12.5227
            6   C8y C     3.9927  -11.2883
            7   C1x C     6.1341  -12.5262
            8   N1y N     6.8582  -11.2951
            9   C8x C     4.7134  -10.0434
            10  C1x C     6.1444  -10.0469
            11  C8y C     5.4203  -12.9365
            12  C8x C     4.0030  -12.9331
            13  C8y C     3.9961  -10.4641
            14  O1a O     3.2720  -11.6986
            15  C1x C     6.8616  -10.4676
            16  C1a C     7.5720  -11.7055
            17  C8x C     5.4168  -13.7572
            18  C8y C     3.9996  -13.7538
            19  O2a O     3.2754  -10.0434
            20  C8x C     4.7099  -14.1641
            21  O1a O     3.2754  -14.1607
            22  C1a C     2.5582  -10.4572
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     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    7  11 1
            23    9  13 1
            24   10  15 1
            25   18  20 1


entry: C09341
name: --- - (-)-Argemonine
formula: C21H25NO4
comment: Isoquinoline Alkaloids: Pavine
kcf:
ATOM        26
            1   C8y C    17.2982  -14.1853
            2   C1y C    16.7361  -13.6129
            3   C8y C    17.2878  -14.9949
            4   C8x C    18.0009  -13.7922
            5   N1y N    15.8137  -14.2784
            6   C1x C    15.9333  -13.6026
            7   C1x C    16.7161  -15.5495
            8   C8x C    17.9802  -15.4012
            9   C8y C    18.6932  -14.1984
            10  C1y C    15.9057  -15.5391
            11  C1a C    16.4867  -14.6217
            12  C8y C    15.3651  -14.1647
            13  C8y C    18.6829  -15.0087
            14  O2a O    19.3788  -13.8026
            15  C8y C    15.3513  -14.9674
            16  C8x C    14.6727  -13.7440
            17  O2a O    19.3684  -15.4081
            18  C1a C    20.0677  -14.1984
            19  C8x C    14.6417  -15.3564
            20  C8y C    13.9665  -14.1371
            21  C1a C    20.0608  -15.0018
            22  C8y C    13.9492  -14.9432
            23  O2a O    13.2603  -13.7750
            24  O2a O    13.2845  -15.3839
            25  C1a C    12.5611  -14.1750
            26  C1a C    12.5956  -14.9880
BOND        29
            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    10   5 1 #Down
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  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   20  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    7  10 1
            27    9  13 1
            28   12  15 2
            29   20  22 1


entry: C09342
name: --- - Armepavine
formula: C19H23NO3
comment: Isoquinoline Alkaloids: Benzylisoquinoline
kcf:
ATOM        23
            1   C1b C     9.6653   -8.6169
            2   C8y C     8.9550   -7.3686
            3   C1y C     9.6722   -7.7893
            4   C8y C     8.9618   -6.5411
            5   C8x C     8.2446   -7.7859
            6   N1y N    10.3894   -7.3755
            7   C8x C     8.2446   -6.1273
            8   C1x C     9.6791   -6.1307
            9   C8y C     7.5239   -7.3686
            10  C1x C    10.3929   -6.5445
            11  C1a C    11.1032   -7.7893
            12  C8y C     7.5239   -6.5411
            13  O2a O     6.8067   -7.7859
            14  O2a O     6.8067   -6.1273
            15  C1a C     6.0894   -7.3686
            16  C1a C     6.0894   -6.5342
            17  C8y C    10.3763   -9.0353
            18  C8x C    10.3680   -9.8581
            19  C8x C    11.0790  -10.2765
            20  C8y C    11.7969   -9.8700
            21  C8x C    11.8038   -9.0450
            22  C8x C    11.0928   -8.6266
            23  O1a O    12.5079  -10.2884
BOND        25
            1     4   8 1
            2     5   9 2
            3     6  10 1
            4     6  11 1
            5     7  12 2
            6     9  13 1
            7    12  14 1
            8    13  15 1
            9    14  16 1
            10    8  10 1
            11    9  12 1
            12    1  17 1
            13    2   3 1
            14    2   4 2
            15    2   5 1
            16    3   1 1 #Down
            17    3   6 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  17 1
            24    4   7 1
            25   20  23 1


entry: C09343
name: --- - Atheroline
formula: C19H15NO5
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        25
            1   C8y C     0.0034    0.3276
            2   C8y C     0.7172    0.7414
            3   C8y C     0.0034   -0.4966
            4   C8y C    -0.7172    0.7414
            5   C8y C     1.4345    0.3207
            6   C8y C     0.7207    1.5690
            7   C8y C     0.7138   -0.9138
            8   C8x C    -0.7138   -0.9034
            9   C8y C    -0.7172    1.5690
            10  O2a O    -1.4345    0.3276
            11  C5x C     1.4310   -0.5034
            12  N5x N     2.1552    0.7345
            13  C8x C     0.0034    1.9828
            14  C8x C     1.4414    1.9793
            15  C8x C     0.7069   -1.7379
            16  C8y C    -0.7207   -1.7276
            17  O2a O    -1.4276    1.9828
            18  C1a C    -2.1552    0.7448
            19  O5x O     2.1448   -0.9138
            20  C8x C     2.1586    1.5655
            21  C8y C    -0.0103   -2.1448
            22  O2a O    -1.4345   -2.1414
            23  C1a C    -2.1448    1.5759
            24  O1a O    -0.0138   -2.9655
            25  C1a C    -2.1483   -1.7241
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 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   16  22 1
            22   17  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26    9  13 1
            27   14  20 2
            28   16  21 1


entry: C09344
name: --- - Artemisin
formula: C15H18O4
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        19
            1   C1y C     0.1828   -0.4345
            2   C2y C    -0.5034   -0.0310
            3   C1y C     0.8793   -0.0345
            4   O7x O     0.1828   -1.2345
            5   C1z C    -0.5000    0.7690
            6   C2y C    -1.1931   -0.4310
            7   C1y C     0.8862    0.7621
            8   C1y C     1.5690   -0.4345
            9   C7x C     1.5690   -1.2345
            10  C1x C     0.1931    1.1655
            11  C2x C    -1.1931    1.1690
            12  C1a C    -0.5069    1.5690
            13  C5x C    -1.8862   -0.0310
            14  C1a C    -1.1897   -1.2310
            15  O1a O     1.5828    1.1586
            16  C1a C     2.2621   -0.0345
            17  O7x O     2.1345   -1.8000
            18  C2x C    -1.8862    0.7690
            19  O5x O    -2.5793   -0.4310
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 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    7  15 1 #Down
            15    8  16 1 #Down
            16    9  17 2
            17   11  18 2
            18   13  19 2
            19    7  10 1
            20    8   9 1
            21   13  18 1


entry: C09345
name: --- - Artemorin
formula: C15H20O3
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        18
            1   C1y C     6.0340  -12.3350
            2   C1y C     5.3098  -12.7335
            3   C2y C     6.6373  -12.9015
            4   C1x C     5.8791  -11.5226
            5   O7x O     5.4647  -13.5459
            6   C2x C     4.7090  -12.1694
            7   C7x C     6.2852  -13.6493
            8   C2a C     7.4447  -12.7467
            9   C1x C     5.0635  -11.4190
            10  C2y C     3.8979  -12.3632
            11  O7x O     6.6811  -14.3711
            12  C2y C     4.6911  -10.6721
            13  C1x C     3.2403  -11.8546
            14  C1a C     3.7257  -13.1712
            15  C1y C     3.8757  -10.4977
            16  C2a C     5.1975  -10.0219
            17  C1x C     3.2337  -11.0253
            18  O1a O     3.6821   -9.6963
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     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   15  18 1 #Up
            18    5   7 1
            19   15  17 1


entry: C09346
name: --- - Autumnolide
formula: C15H20O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        20
            1   C1y C    -1.7345    0.5759
            2   C1y C    -0.9069    0.5586
            3   C1y C    -2.0069   -0.2034
            4   O2x O    -2.5483    0.4138
            5   C1z C    -0.6724   -0.2310
            6   C1y C    -0.4310    1.2414
            7   C1y C    -1.3483   -0.7000
            8   C1y C     0.0966   -0.5448
            9   C1a C    -0.6793   -1.0552
            10  C1x C     0.3931    1.3000
            11  C1a C    -0.8379    1.9586
            12  O1a O    -1.3621   -1.5276
            13  C1y C     0.8241   -0.1379
            14  O1a O     0.0931   -1.3655
            15  C1y C     0.9483    0.6862
            16  C2y C     1.5690   -0.5103
            17  O7x O     1.7690    0.8207
            18  C7x C     2.1517    0.0828
            19  C2a C     1.7035   -1.3241
            20  O7x O     2.9690   -0.0414
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     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    6  11 1 #Down
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   18  20 2
            20    3   4 1
            21    5   7 1
            22   13  15 1
            23   17  18 1


entry: C09347
name: --- - Atherospermidine
formula: C18H11NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        23
            1   C8y C    16.2332  -15.2210
            2   C8y C    16.9470  -14.8141
            3   C8y C    15.5125  -14.8141
            4   C8y C    16.2332  -16.0486
            5   C8y C    16.9504  -13.9831
            6   C8y C    17.6608  -15.2245
            7   C8y C    15.5159  -13.9865
            8   O2x O    14.7263  -15.0624
            9   C8y C    16.9435  -16.4624
            10  C8x C    15.5228  -16.4589
            11  C8y C    16.2332  -13.5658
            12  C8x C    17.6711  -13.5693
            13  C5x C    17.6573  -16.0486
            14  N5x N    18.3780  -14.8210
            15  O2x O    14.7332  -13.7245
            16  C1x C    14.2401  -14.3934
            17  C8x C    16.9435  -17.2796
            18  C8x C    15.5228  -17.2796
            19  O2a O    16.2297  -12.7383
            20  C8x C    18.3884  -13.9900
            21  O5x O    18.3677  -16.4624
            22  C8x C    16.2297  -17.6865
            23  C1a C    15.5135  -12.3288
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 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   10  18 2
            18   11  19 1
            19   12  20 2
            20   13  21 2
            21   17  22 2
            22    7  11 1
            23    9  13 1
            24   14  20 1
            25   15  16 1
            26   18  22 1
            27   19  23 1


entry: C09348
name: --- - Backebergine
formula: C11H11NO2
comment: Isoquinoline Alkaloids
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   C8x C     1.4379    0.8276
            5   C8x C     0.0000   -0.8276
            6   C8x C     1.4310   -0.8310
            7   C8y C    -0.7207    0.4172
            8   C8x C     2.1552    0.4103
            9   C8y C    -0.7207   -0.4138
            10  N5x N     2.1517   -0.4172
            11  O2a O    -1.4310    0.8276
            12  O2a O    -1.4310   -0.8276
            13  C1a C    -2.1483    0.4172
            14  C1a C    -2.1483   -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 2
            8     5   9 2
            9     6  10 2
            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: C09349
name: --- - Baileyin
formula: C15H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        19
            1   C1y C    14.0277  -11.4513
            2   C1z C    13.2826  -11.0741
            3   O2x O    13.9834  -10.6216
            4   C1x C    14.2020  -12.2638
            5   C1x C    12.5315  -11.4290
            6   C1a C    13.2024  -10.2466
            7   C1y C    13.6807  -12.9036
            8   C1y C    11.8271  -10.9967
            9   C1y C    12.8513  -12.8889
            10  C2y C    13.9201  -13.6943
            11  C2x C    11.1932  -11.5352
            12  O7x O    12.5841  -13.6721
            13  C1x C    12.3384  -12.2346
            14  C7x C    13.2418  -14.1720
            15  C2a C    14.7011  -13.9701
            16  C2y C    11.5126  -12.3036
            17  O7x O    13.2226  -14.9994
            18  C1a C    11.0815  -13.0071
            19  O1a O    11.7636  -10.1741
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     4   7 1
            7     5   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   10  15 2
            15   11  16 2
            16   14  17 2
            17   16  18 1
            18    2   3 1
            19   12  14 1
            20   13  16 1
            21    8  19 1 #Up


entry: C09350
name: --- - Bakkenolide A
formula: C15H22O2
comment: Sesquiterpene lactones: Bakkenolide
kcf:
ATOM        17
            1   C1z C     0.7241    0.1276
            2   C1x C     0.2345   -0.5414
            3   C1x C     0.2379    0.8069
            4   C2y C     1.0966    0.8655
            5   C7x C     1.3103   -0.4517
            6   C1z C    -0.5552   -0.2793
            7   C1y C    -0.5517    0.5552
            8   C1x C     1.9138    0.7379
            9   C2a C     0.7241    1.6035
            10  O7x O     2.0414   -0.0793
            11  O7x O     1.1759   -1.2690
            12  C1y C    -1.2690   -0.6931
            13  C1a C    -0.5655   -1.1035
            14  C1x C    -1.2690    0.9655
            15  C1x C    -1.9862   -0.2759
            16  C1a C    -1.2759   -1.5207
            17  C1x C    -1.9862    0.5552
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1
            17    6   7 1
            18    8  10 1
            19   15  17 1


entry: C09351
name: --- - Budlein A
formula: C20H22O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   O1a O     1.9056  -11.7154
            2   C1b C     2.6325  -11.2987
            3   C2y C     3.3553  -11.7154
            4   C2x C     3.3578  -12.3942
            5   O2x O     4.4169  -11.6318
            6   C1z C     5.0987  -11.1410
            7   C2x C     4.0002  -10.3402
            8   C2y C     3.7393  -11.1410
            9   C5x C     4.8386  -10.3419
            10  O5x O     5.3324   -9.6665
            11  C1y C     4.9600  -13.0456
            12  C1y C     5.5344  -12.4329
            13  C1y C     4.1240  -13.0670
            14  C2y C     5.2350  -13.8320
            15  C1x C     5.5196  -11.8004
            16  O7a O     6.4946  -12.7316
            17  O7x O     3.8869  -13.8665
            18  C7x C     4.5749  -14.3397
            19  C2a C     6.0392  -14.0701
            20  C7a C     7.2602  -12.2645
            21  O7x O     4.5981  -15.1787
            22  C1a C     5.7314  -10.7195
            23  C2c C     7.9352  -12.7295
            24  O7a O     7.2598  -11.5067
            25  C2b C     8.6974  -12.2658
            26  C1a C     7.9361  -13.4522
            27  C1a C     8.6553  -11.5497
BOND        29
            1     7   8 2
            2     5   6 1
            3     9   7 1
            4     8   5 1
            5     6   9 1
            6     2   3 1
            7     9  10 2
            8     1   2 1
            9    11  12 1
            10   11  13 1
            11   11  14 1
            12   12  15 1
            13   12  16 1 #Up
            14   13   4 1
            15   13  17 1
            16   14  18 1
            17   14  19 2
            18    6  15 1 #Up
            19   16  20 1
            20    4   3 2
            21   18  21 2
            22    6  22 1 #Down
            23   20  23 1
            24   20  24 2
            25    3   8 1
            26   23  25 2
            27   23  26 1
            28   25  27 1
            29   17  18 1


entry: C09352
name: --- - (+)-Bebeerine - Bebeerine
formula: C36H38N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        44
            1   C8y C     1.9940  -12.1764
            2   C8y C     2.4009  -12.8799
            3   C1y C     2.4009  -11.4764
            4   C8y C     1.1836  -12.1764
            5   C8y C     1.9940  -13.5833
            6   O2x O     2.7905  -13.5109
            7   C1x C     2.8043  -10.7626
            8   N1y N     1.9940  -10.7695
            9   C8x C     0.7733  -12.8799
            10  C1x C     0.7733  -11.4764
            11  C8y C     1.1836  -13.5833
            12  O1a O     2.4009  -14.2867
            13  C8y C     3.6009  -13.5212
            14  C8y C     3.6181  -10.7592
            15  C1x C     1.1836  -10.7695
            16  C1a C     1.5733  -10.0488
            17  O2a O     0.7733  -14.2867
            18  C8x C     4.0043  -14.2281
            19  C8x C     4.0181  -12.8247
            20  C8x C     4.0147  -10.0523
            21  C8x C     4.0216  -11.4626
            22  C1a C     1.1836  -14.9936
            23  C8x C     4.8147  -14.2350
            24  C8x C     4.8319  -12.8316
            25  C8y C     4.8284  -10.0488
            26  C8x C     4.8353  -11.4557
            27  C8y C     5.2250  -13.5350
            28  O2x O     6.4595  -10.0385
            29  C8y C     5.2353  -10.7454
            30  C1x C     6.0388  -13.5419
            31  C8y C     6.8629  -10.7419
            32  O1a O     6.0491  -10.7419
            33  C1y C     6.4526  -12.8454
            34  C8x C     6.4595  -11.4419
            35  C8y C     7.6698  -10.7454
            36  C8y C     6.8595  -12.1419
            37  N1y N     6.8526  -13.5454
            38  C8x C     8.0767  -11.4488
            39  O2a O     8.0836  -10.0454
            40  C8y C     7.6664  -12.1454
            41  C1x C     7.6629  -13.5488
            42  C1a C     7.2526  -14.2419
            43  C1a C     7.6767   -9.3350
            44  C1x C     8.0698  -12.8488
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     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   13  18 1
            18   13  19 2
            19   14  20 1
            20   14  21 2
            21   17  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 2
            25   21  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 2
            34   31  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 2
            38   35  39 1
            39   36  40 2
            40   37  41 1
            41   37  42 1
            42   39  43 1
            43   40  44 1
            44    9  11 2
            45   10  15 1
            46   24  27 2
            47   26  29 2
            48   34  36 1
            49   38  40 1
            50   41  44 1


entry: C09353
name: --- - Calaxin
formula: C19H20O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1a C     2.4200  -10.9821
            2   C2y C     3.1387  -11.3987
            3   C2x C     3.1411  -12.0733
            4   O2x O     4.1961  -11.3151
            5   C1z C     4.8737  -10.8285
            6   C2x C     3.7794  -10.0319
            7   C2y C     3.5184  -10.8285
            8   C5x C     4.6136  -10.0335
            9   O5x O     5.1033   -9.3582
            10  C1y C     4.7350  -12.7206
            11  C1y C     5.3052  -12.1120
            12  C1y C     3.9032  -12.7420
            13  C2y C     5.0100  -13.5028
            14  C1x C     5.2905  -11.4837
            15  O7a O     6.2613  -12.4108
            16  O7x O     3.6661  -13.5373
            17  C7x C     4.3499  -14.0105
            18  C2a C     5.8100  -13.7410
            19  C7a C     7.0227  -11.9437
            20  O7x O     4.3731  -14.8453
            21  C1a C     5.5022  -10.4070
            22  C2c C     7.6936  -12.4086
            23  O7a O     7.0223  -11.1900
            24  C2a C     8.4516  -11.9450
            25  C1a C     7.6945  -13.1272
BOND        27
            1     8   6 1
            2     7   4 1
            3     5   8 1
            4     6   7 2
            5     8   9 2
            6     1   2 1
            7     4   5 1
            8    10  11 1
            9    10  12 1
            10   10  13 1
            11   11  14 1
            12   11  15 1 #Up
            13   12   3 1
            14   12  16 1
            15   13  17 1
            16   13  18 2
            17    5  14 1 #Up
            18   15  19 1
            19    3   2 2
            20   17  20 2
            21    5  21 1 #Down
            22   19  22 1
            23   19  23 2
            24    2   7 1
            25   22  24 2
            26   22  25 1
            27   16  17 1


entry: C09354
name: --- - Canin
formula: C15H18O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        20
            1   C1z C    15.6197  -13.3726
            2   C1y C    14.9082  -12.9496
            3   C1y C    15.4386  -14.1832
            4   O2x O    15.6321  -12.5838
            5   C1z C    16.3704  -13.0051
            6   C1y C    14.2903  -13.4855
            7   C1z C    14.6152  -14.2471
            8   C1y C    15.9657  -14.8379
            9   C1x C    17.1313  -13.3586
            10  O2x O    13.7938  -14.1561
            11  C1a C    14.1899  -14.9599
            12  C1y C    16.7990  -14.8320
            13  O7x O    15.7119  -15.6360
            14  C1x C    17.3110  -14.1731
            15  C2y C    17.0602  -15.6199
            16  C7x C    16.3918  -16.1122
            17  C2a C    17.8458  -15.8662
            18  O7x O    16.3966  -16.9408
            19  C1a C    16.7750  -12.2917
            20  O1a O    16.1542  -12.2083
BOND        24
            1     1   3 1
            2     1   4 1 #Down
            3     1   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     5   9 1
            8     6  10 1
            9     7  11 1 #Up
            10    8  12 1
            11    8  13 1
            12    9  14 1
            13   12  15 1
            14   13  16 1
            15   15  17 2
            16   16  18 2
            17    2   4 1
            18    6   7 1
            19    7  10 1
            20   12  14 1
            21   15  16 1
            22    5  19 1 #Up
            23    1   2 1
            24    5  20 1 #Down


entry: C09355
name: --- - Chamissonin
formula: C15H20O4
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        19
            1   C1y C    16.8134  -14.7629
            2   C1y C    17.3179  -14.1021
            3   C2y C    17.2857  -15.4465
            4   C1y C    15.9739  -14.7809
            5   O7x O    18.1006  -14.3778
            6   C1x C    17.1191  -13.2921
            7   C7x C    18.0838  -15.2078
            8   C2a C    17.0118  -16.2264
            9   C2x C    15.4425  -14.1336
            10  O1a O    15.5328  -15.4770
            11  C2y C    16.3628  -12.9477
            12  O7x O    18.7388  -15.7087
            13  C2y C    14.6232  -14.2169
            14  C2x C    15.6169  -13.3243
            15  C1a C    16.3464  -12.1252
            16  C1y C    14.2856  -13.4668
            17  C1a C    14.2113  -14.9313
            18  C1x C    14.8995  -12.9107
            19  O1a O    13.4792  -13.2942
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    6  11 1
            11    7  12 2
            12    9  13 2
            13   11  14 2
            14   11  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1 #Down
            19    5   7 1
            20   16  18 1


entry: C09356
name: --- - Chamissonin diacetate
formula: C19H24O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C     6.4719  -12.5934
            2   C1y C     6.9691  -11.9242
            3   C1y C     5.6456  -12.6220
            4   C2y C     6.9551  -13.2703
            5   O7x O     7.7592  -12.1888
            6   C1x C     6.7571  -11.1203
            7   C2x C     5.1043  -11.9913
            8   O7a O     5.2310  -13.3343
            9   C7x C     7.7518  -13.0224
            10  C2a C     6.6941  -14.0544
            11  C2y C     5.9982  -10.7942
            12  C2y C     4.2805  -12.0849
            13  C7a C     5.2382  -14.1563
            14  O7x O     8.4137  -13.5113
            15  C2x C     5.2618  -11.1799
            16  C1a C     5.9666   -9.9662
            17  C1y C     3.9373  -11.3369
            18  C1a C     3.8763  -12.8069
            19  C1a C     4.5310  -14.5745
            20  O7a O     5.9539  -14.5649
            21  C1x C     4.5397  -10.7755
            22  O7a O     3.1276  -11.1764
            23  C7a C     2.7111  -10.4662
            24  C1a C     1.8878  -10.4686
            25  O7a O     3.1214   -9.7475
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 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   17  22 1 #Down
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25    5   9 1
            26   17  21 1


entry: C09357
name: --- - Berbamine
formula: C37H40N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C8y C    16.6727  -13.0276
            2   C8y C    17.3651  -13.4303
            3   C8y C    16.6762  -12.2318
            4   C1y C    15.9762  -13.4268
            5   C8y C    18.0609  -13.0276
            6   O2x O    16.5589  -15.3737
            7   C8x C    17.3651  -11.8249
            8   C1x C    15.9831  -11.8214
            9   C1x C    15.9727  -14.2262
            10  N1y N    15.2837  -13.0207
            11  C8y C    18.0609  -12.2318
            12  O2a O    18.7533  -13.4303
            13  C8y C    17.2720  -15.7316
            14  C1x C    15.3010  -12.2318
            15  C8y C    15.2803  -14.6227
            16  C1a C    14.5914  -13.4096
            17  O2a O    18.7533  -11.8249
            18  C1a C    19.4353  -13.0276
            19  C8x C    17.3099  -16.5344
            20  C8y C    17.9436  -15.2978
            21  C8x C    15.2803  -15.4220
            22  C8x C    14.5914  -14.2158
            23  C1a C    19.4422  -12.2249
            24  C8y C    18.0264  -16.8999
            25  C8x C    18.6568  -15.6703
            26  O2a O    17.9023  -14.4951
            27  C8y C    14.5845  -15.8178
            28  C8x C    13.8956  -14.6158
            29  C8y C    18.6947  -16.4626
            30  C1y C    18.0678  -17.6957
            31  C1a C    18.5740  -14.0641
            32  O2x O    14.5810  -16.6206
            33  C8y C    13.8921  -15.4185
            34  C1x C    19.4078  -16.8171
            35  C1x C    17.3961  -18.1371
            36  N1y N    18.7844  -18.0578
            37  C8y C    15.2803  -17.0033
            38  O1a O    13.2031  -15.8074
            39  C1x C    19.4422  -17.6095
            40  C8y C    16.6865  -17.7716
            41  C1a C    18.7775  -18.8501
            42  C8x C    15.9658  -16.5861
            43  C8x C    15.2975  -17.8060
            44  C8x C    16.6727  -16.9689
            45  C8x C    16.0003  -18.1880
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 #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 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: C09358
name: --- - Chlorochrymorin
formula: C15H19ClO5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        21
            1   C1z C    -0.4345    0.5759
            2   C1y C    -1.2241    0.8241
            3   C1y C    -0.4310   -0.2586
            4   O2x O    -0.6172    1.3862
            5   C1y C     0.2897    0.9828
            6   C1y C    -1.7069    0.1517
            7   C1y C     0.2897   -0.6759
            8   C1z C    -1.2207   -0.5207
            9   C1x C     1.0069    0.5724
            10  C1c C     0.2931    1.8138
            11  X   Cl   -2.5345    0.1483
            12  C1y C     1.0069   -0.2586
            13  O7x O     0.4621   -1.4862
            14  C1a C    -1.0069   -1.3138
            15  O1a O    -1.8103   -1.1000
            16  C1a C     1.0138    2.2241
            17  O1a O    -0.4241    2.2310
            18  C2y C     1.6241   -0.8103
            19  C7x C     1.2862   -1.5690
            20  C2a C     2.4345   -0.6379
            21  O7x O     1.7069   -2.2862
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    8  15 1 #Up
            15   10  16 1
            16   10  17 1 #Up
            17   12  18 1
            18   13  19 1
            19   18  20 2
            20   19  21 2
            21    2   4 1
            22    6   8 1
            23    9  12 1
            24   18  19 1


entry: C09359
name: --- - Chlorohyssopifolin A
formula: C19H24Cl2O7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        28
            1   C1y C    14.5527  -13.9425
            2   C1y C    14.0341  -13.2880
            3   C1y C    15.3848  -13.9371
            4   O7x O    14.2994  -14.7379
            5   C1y C    14.2170  -12.4829
            6   C1z C    13.2097  -13.3619
            7   C1y C    15.9017  -13.2852
            8   C2y C    15.6466  -14.7282
            9   C7x C    14.9782  -15.2227
            10  C1x C    13.5061  -12.0593
            11  C2y C    14.9690  -12.1180
            12  C1y C    12.8837  -12.6049
            13  C1b C    12.7877  -14.0699
            14  O1a O    12.3851  -13.3477
            15  C1x C    15.7155  -12.4746
            16  O7a O    16.6279  -13.6333
            17  C2a C    16.4361  -14.9780
            18  O7x O    14.9842  -16.0471
            19  C2a C    14.9631  -11.2936
            20  O1a O    12.0787  -12.4220
            21  C7a C    17.3370  -13.2198
            22  C1d C    18.0486  -13.6374
            23  O7a O    17.3414  -12.3956
            24  C1b C    18.7646  -13.2273
            25  C1a C    17.8271  -14.4327
            26  O1a O    18.4552  -14.3532
            27  X   Cl   19.4727  -13.6449
            28  X   Cl   13.1902  -14.7900
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    6  14 1 #Down
            14    7  15 1
            15    7  16 1 #Down
            16    8  17 2
            17    9  18 2
            18   11  19 2
            19   12  20 1 #Down
            20   16  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Down
            25   22  26 1 #Up
            26   24  27 1
            27    8   9 1
            28   10  12 1
            29   11  15 1
            30   13  28 1


entry: C09360
name: --- - Berberastine
formula: C20H18NO5
comment: Isoquinoline Alkaloids: Protoberberine
kcf:
ATOM        26
            1   C8y C     9.5105  -17.9901
            2   C8y C    10.2277  -18.4039
            3   C8y C     9.5139  -17.1591
            4   C8x C     8.7967  -18.4004
            5   N5y N    10.9484  -17.9935 #+
            6   C8x C    10.2277  -19.2349
            7   C8x C     8.7967  -16.7453
            8   C1y C    10.2346  -16.7453
            9   C8y C     8.0760  -17.9901
            10  C8x C    11.6656  -18.4039
            11  C1x C    10.9518  -17.1659
            12  C8y C    10.9484  -19.6453
            13  C8y C     8.0760  -17.1591
            14  O1a O    10.2277  -15.9142
            15  O2x O     7.2898  -18.2453
            16  C8y C    11.6656  -19.2349
            17  C8x C    10.9449  -20.4694
            18  O2x O     7.2863  -16.9073
            19  C1x C     6.8036  -17.5763
            20  C8y C    12.3760  -19.6487
            21  C8x C    11.6587  -20.8832
            22  C8y C    12.3725  -20.4728
            23  O2a O    13.0898  -19.2315
            24  O2a O    13.0898  -20.8866
            25  C1a C    13.8065  -19.6402
            26  C1a C    13.8042  -20.4739
BOND        30
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 2
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     5  10 2
            9     5  11 1
            10    6  12 1
            11    7  13 1
            12    8  14 1 #Either
            13    9  15 1
            14   10  16 1
            15   12  17 1
            16   13  18 1
            17   15  19 1
            18   16  20 1
            19   17  21 2
            20   20  22 2
            21   20  23 1
            22   22  24 1
            23    8  11 1
            24    9  13 2
            25   12  16 2
            26   18  19 1
            27   21  22 1
            28   23  25 1
            29    1   2 1
            30   24  26 1


entry: C09361
name: --- - Chromolaenide
formula: C22H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        29
            1   C1y C    13.6750   -8.4721
            2   C2x C    12.8742   -8.2686
            3   C1y C    14.4792   -8.2549
            4   O7x O    13.6336   -9.3115
            5   C2y C    12.2874   -7.6790
            6   C1y C    15.0799   -7.6721
            7   C2y C    14.9378   -8.9522
            8   C7x C    14.4137   -9.6046
            9   C1y C    12.2908   -6.8473
            10  C1x C    15.0833   -6.8404
            11  O7a O    15.7936   -8.0859
            12  C2a C    15.7695   -8.9970
            13  O7x O    14.6309  -10.4087
            14  C1x C    13.0156   -6.4328
            15  C2y C    14.4070   -6.4224
            16  C7a C    16.5151   -7.6721
            17  C2x C    13.6922   -6.8363
            18  C2c C    17.2365   -8.0859
            19  O7a O    16.5151   -6.8404
            20  C2b C    17.9544   -7.6721
            21  C1b C    18.6759   -8.0859
            22  C1a C    11.5194   -7.9909
            23  O7a O    11.5742   -6.4270
            24  C7a C    10.8535   -6.8400
            25  C1a C    10.1411   -6.4197
            26  O7a O    10.8493   -7.6692
            27  C1a C    17.2373   -8.9151
            28  O1a O    19.3944   -7.6732
            29  C1a C    14.4034   -5.5945
BOND        30
            1     5   9 1
            2     6  10 1
            3     6  11 1 #Up
            4     7  12 2
            5     8  13 2
            6    14   9 1
            7    10  15 1
            8    11  16 1
            9    14  17 1
            10   16  18 1
            11   16  19 2
            12   18  20 2
            13   20  21 1
            14    7   8 1
            15   15  17 2
            16    5  22 1
            17    1   2 1
            18    9  23 1 #Up
            19    1   3 1
            20   23  24 1
            21    1   4 1
            22   24  25 1
            23    2   5 2
            24   24  26 2
            25    3   6 1
            26   18  27 1
            27    3   7 1
            28   21  28 1
            29    4   8 1
            30   15  29 1


entry: C09362
name: --- - Cnicin
formula: C20H26O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   C1y C    15.1590  -13.9350
            2   C1y C    14.3259  -13.9489
            3   C1y C    15.6654  -13.2748
            4   C2y C    15.4287  -14.7231
            5   C2x C    13.7969  -13.3028
            6   O7x O    14.0810  -14.7420
            7   O7a O    16.4725  -13.4473
            8   C1x C    15.4740  -12.4677
            9   C7x C    14.7641  -15.2219
            10  C2a C    16.2157  -14.9646
            11  C2y C    12.9800  -13.3857
            12  C7a C    17.1902  -13.0368
            13  C2y C    14.7189  -12.1214
            14  O7x O    14.7755  -16.0456
            15  C1x C    12.6468  -12.6327
            16  C1b C    12.5648  -14.1016
            17  C2c C    17.8966  -13.4540
            18  O7a O    17.1947  -12.2092
            19  C2x C    13.9745  -12.4955
            20  C1a C    14.7045  -11.2960
            21  C1x C    13.2586  -12.0802
            22  C1c C    18.6143  -13.0504
            23  C2a C    17.8887  -14.2814
            24  C1b C    19.3207  -13.4675
            25  O1a O    18.6187  -12.2228
            26  O1a O    20.0383  -13.0640
            27  O1a O    12.9759  -14.8169
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  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 1
            22   17  23 2
            23   22  24 1
            24   22  25 1 #Up
            25   24  26 1
            26    6   9 1
            27   19  21 1
            28   16  27 1


entry: C09363
name: --- - Conchosin A
formula: C15H18O5
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        20
            1   C1z C    12.6883   -7.9834
            2   C1z C    12.4981   -8.7791
            3   C1y C    11.9812   -7.5555
            4   C1y C    13.4345   -7.6266
            5   O1a O    12.5933   -7.3059
            6   C1y C    13.0082   -9.4272
            7   C5x C    11.6810   -8.8546
            8   C1a C    12.0839   -9.4837
            9   C1x C    11.3648   -8.0938
            10  O2x O    12.2434   -6.7590
            11  C1x C    13.1845   -6.7834
            12  C1x C    14.1753   -7.9902
            13  C1y C    13.8375   -9.4308
            14  O7x O    12.7434  -10.2178
            15  O5x O    11.2608   -9.5516
            16  C1x C    14.3511   -8.7884
            17  C2y C    14.0896  -10.2260
            18  C7x C    13.4151  -10.7128
            19  C2a C    14.8712  -10.4857
            20  O7x O    13.4090  -11.5326
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     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 2
            20    7   9 1
            21   10  11 1
            22   13  16 1
            23   17  18 1


entry: C09364
name: --- - Bicuculline
formula: C20H17NO6
comment: Isoquinoline Alkaloids: Phthalideisoquinoline
kcf:
ATOM        27
            1   C1y C     1.1241   -0.2931
            2   C8y C     0.3414   -0.5483
            3   C1y C     1.1276    0.5345
            4   O7x O     1.6069   -0.9621
            5   C8y C     0.3414   -1.3724
            6   C8x C    -0.3724   -0.1310
            7   C8y C     0.4069    0.9448
            8   N1y N     1.8414    0.9448
            9   C7x C     1.1241   -1.6276
            10  C8y C    -0.3793   -1.7862
            11  C8x C    -1.0931   -0.5414
            12  C8y C     0.4069    1.7759
            13  C8x C    -0.3103    0.5345
            14  C1x C     1.8414    1.7759
            15  C1a C     2.5586    0.5345
            16  O7x O     1.3379   -2.4241
            17  C8y C    -1.0897   -1.3724
            18  O2x O    -0.5517   -2.5897
            19  C8x C    -0.3103    2.1931
            20  C1x C     1.1276    2.1931
            21  C8y C    -1.0310    0.9448
            22  O2x O    -1.7035   -1.9241
            23  C1x C    -1.3690   -2.6759
            24  C8y C    -1.0276    1.7793
            25  O2x O    -1.8207    0.6931
            26  O2x O    -1.8172    2.0379
            27  C1x C    -2.3069    1.3655
BOND        32
            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    6  11 2
            11    7  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 2
            16   10  17 2
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   13  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 2
            24   21  25 1
            25   24  26 1
            26   25  27 1
            27    5   9 1
            28   11  17 1
            29   14  20 1
            30   21  24 1
            31   22  23 1
            32   26  27 1


entry: C09365
name: --- - Boldine
formula: C19H21NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        24
            1   C8y C     0.5931    0.7517
            2   C8y C    -0.1172    0.3414
            3   C1y C     1.3069    0.3379
            4   C8y C     0.5966    1.5828
            5   C8y C    -0.1138   -0.4862
            6   C8y C    -0.8345    0.7517
            7   C1x C     1.3069   -0.4862
            8   N1y N     2.0310    0.7483
            9   C8x C    -0.1138    1.9931
            10  C1x C     1.3172    1.9931
            11  C8y C     0.5897   -0.8931
            12  C8x C    -0.8241   -0.8931
            13  C8y C    -0.8345    1.5828
            14  O2a O    -1.5517    0.3379
            15  C1x C     2.0345    1.5759
            16  C1a C     2.7448    0.3310
            17  C8x C     0.5897   -1.7138
            18  C8y C    -0.8276   -1.7103
            19  O1a O    -1.5552    1.9931
            20  C1a C    -2.2690    0.7517
            21  C8y C    -0.1172   -2.1241
            22  O2a O    -1.5517   -2.1172
            23  O1a O    -0.1241   -2.9517
            24  C1a C    -2.2655   -1.6965
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   14  20 1
            20   17  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24    7  11 1
            25    9  13 1
            26   10  15 1
            27   18  21 1


entry: C09366
name: --- - Bracteoline
formula: C19H21NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        24
            1   C8y C     0.5345    0.7862
            2   C8y C    -0.1759    0.3759
            3   C1y C     1.2483    0.3724
            4   C8y C     0.5379    1.6172
            5   C8y C    -0.1724   -0.4517
            6   C8y C    -0.8931    0.7862
            7   C1x C     1.2483   -0.4517
            8   N1y N     1.9724    0.7828
            9   C8x C    -0.1759    2.0310
            10  C1x C     1.2586    2.0276
            11  C8y C     0.5310   -0.8586
            12  C8x C    -0.8862   -0.8586
            13  C8y C    -0.8931    1.6172
            14  O1a O    -1.6103    0.3724
            15  C1x C     1.9759    1.6103
            16  C1a C     2.6862    0.3655
            17  C8x C     0.5310   -1.6793
            18  C8y C    -0.8862   -1.6759
            19  O2a O    -1.6138    2.0310
            20  C8y C    -0.1759   -2.0897
            21  O1a O    -1.6103   -2.0828
            22  C1a C    -2.3345    1.6207
            23  O2a O    -0.1828   -2.9172
            24  C1a C    -0.9034   -3.3241
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   23  24 1
            24    7  11 1
            25    9  13 1
            26   10  15 1
            27   18  20 1


entry: C09367
name: --- - Bulbocapnine
formula: C19H19NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        24
            1   C8y C    15.9520  -14.1026
            2   C8y C    16.6658  -13.6888
            3   C8y C    15.9555  -14.9302
            4   C8y C    15.2314  -13.6888
            5   C1y C    17.3796  -14.1060
            6   C8y C    16.6693  -12.8612
            7   C8y C    16.6624  -15.3371
            8   C8y C    15.2417  -15.3371
            9   C8y C    15.2348  -12.8647
            10  O2x O    14.4451  -13.9440
            11  C1x C    17.3796  -14.9302
            12  N1y N    18.1038  -13.6957
            13  C8x C    15.9520  -12.4474
            14  C1x C    17.3900  -12.4509
            15  C8x C    16.6624  -16.1578
            16  C8y C    15.2417  -16.1543
            17  O1a O    14.5210  -14.9198
            18  O2x O    14.4520  -12.6060
            19  C1x C    13.9658  -13.2750
            20  C1x C    18.1072  -12.8681
            21  C1a C    18.8176  -14.1095
            22  C8x C    15.9520  -16.5681
            23  O2a O    14.5176  -16.5612
            24  C1a C    13.8079  -16.1404
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    7  11 1
            24    9  13 1
            25   14  20 1
            26   16  22 1
            27   18  19 1
            28   23  24 1


entry: C09368
name: --- - (-)-Caaverine - Noraporphin-1-ol, 2-methoxy-
formula: C17H17NO2
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        20
            1   C8y C     5.1499  -11.7783
            2   C8y C     5.8637  -11.3645
            3   C8y C     5.1533  -12.6025
            4   C8y C     4.4326  -11.3645
            5   C1y C     6.5775  -11.7783
            6   C8y C     5.8671  -10.5370
            7   C8y C     5.8637  -13.0128
            8   C8x C     4.4430  -13.0094
            9   C8y C     4.4326  -10.5370
            10  O1a O     3.7154  -11.7818
            11  C1x C     6.5775  -12.6025
            12  N1x N     7.3016  -11.3714
            13  C8x C     5.1533  -10.1232
            14  C1x C     6.5878  -10.1266
            15  C8x C     5.8602  -13.8335
            16  C8x C     4.4395  -13.8301
            17  O2a O     3.7120  -10.1232
            18  C1x C     7.3051  -10.5404
            19  C8x C     5.1499  -14.2439
            20  C1a C     2.9913  -10.5301
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 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   12  18 1
            18   15  19 2
            19   17  20 1
            20    7  11 1
            21    9  13 1
            22   14  18 1
            23   16  19 1


entry: C09369
name: --- - Calafatimine
formula: C38H40N2O7
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        47
            1   C8y C    16.6751  -12.1845
            2   C8y C    17.3717  -12.5914
            3   C1y C    15.9786  -12.5879
            4   C8y C    16.6786  -11.3845
            5   C8y C    18.0717  -12.1845
            6   O2x O    16.5613  -14.5431
            7   C1x C    15.9751  -13.3948
            8   N1y N    15.2820  -12.1776
            9   C8x C    17.3717  -10.9776
            10  C1x C    15.9855  -10.9741
            11  C8y C    18.0717  -11.3845
            12  O2a O    18.7682  -12.5914
            13  C8y C    17.2786  -14.9086
            14  C8y C    15.2786  -13.7914
            15  C1x C    15.2992  -11.3845
            16  C1a C    14.5855  -12.5741
            17  O2a O    18.7682  -10.9776
            18  C1a C    19.4579  -12.1845
            19  C8x C    17.3199  -15.7155
            20  C8y C    17.9544  -14.4707
            21  C8y C    15.2786  -14.5948
            22  C8x C    14.5855  -13.3845
            23  C1a C    19.4613  -11.3776
            24  C8y C    18.0372  -16.0741
            25  C8x C    18.6751  -14.8362
            26  O2a O    17.9130  -13.6638
            27  C8y C    14.5786  -14.9948
            28  O2a O    16.0510  -14.7983
            29  C8x C    13.8855  -13.7845
            30  C8y C    18.7096  -15.6362
            31  C2y C    18.0786  -16.8776
            32  C1a C    18.5889  -13.2328
            33  C8y C    13.8820  -14.5914
            34  O2x O    14.5751  -15.7983
            35  C1a C    16.2579  -15.5741
            36  C1x C    19.4268  -15.9983
            37  C1x C    17.4027  -17.3224
            38  N2x N    18.7992  -17.2431
            39  O2a O    13.1889  -14.9845
            40  C8y C    15.2786  -16.1810
            41  C1x C    19.4613  -16.7948
            42  C8y C    16.6889  -16.9569
            43  C1a C    13.1889  -15.7845
            44  C8x C    15.9682  -15.7638
            45  C8x C    15.2958  -16.9914
            46  C8x C    16.6751  -16.1535
            47  C8x C    16.0027  -17.3776
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            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   21  28 1
            28   22  29 1
            29   24  30 2
            30   24  31 1
            31   26  32 1
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   30  36 1
            36   31  37 1
            37   31  38 2
            38   33  39 1
            39   34  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    9  11 2
            48   10  15 1
            49   25  30 1
            50   29  33 2
            51   38  41 1
            52   44  46 1
            53   45  47 2


entry: C09370
name: --- - Cancentrine
formula: C36H34N2O7
comment: Isoquinoline Alkaloids: Morphinan
kcf:
ATOM        45
            1   C1z C    16.9068  -12.0872
            2   C1y C    16.1612  -12.4596
            3   C1y C    17.6179  -12.4596
            4   C8y C    16.9137  -11.2761
            5   C1x C    17.6041  -11.6768
            6   C1z C    16.3647  -13.2362
            7   O2x O    15.5921  -11.6028
            8   C1x C    17.4033  -13.2362
            9   C1y C    18.3144  -12.0596
            10  C8y C    16.2233  -10.8485
            11  C8y C    17.6248  -10.8485
            12  C1x C    19.0082  -11.6596
            13  N1y N    16.6060  -14.0024
            14  C5x C    15.5606  -13.2328
            15  C1x C    18.3179  -11.2554
            16  N1y N    19.0151  -12.4665
            17  C8y C    16.2233  -10.0409
            18  C8x C    17.6248  -10.0409
            19  C2y C    15.9612  -14.4755
            20  C1x C    17.3378  -14.3376
            21  C2y C    15.2881  -14.0334
            22  O5x O    14.9805  -12.6603
            23  C1a C    19.7124  -12.8707
            24  C8x C    16.9240   -9.6367
            25  O2a O    15.5261   -9.6367
            26  C8y C    16.0371  -15.2625
            27  C1x C    17.4137  -15.1384
            28  C8y C    14.5219  -14.2893
            29  C1a C    14.8253  -10.0375
            30  C8y C    15.4571  -15.8252
            31  C8y C    16.8137  -15.4694
            32  C8y C    14.2487  -15.0418
            33  C8x C    14.0039  -13.6748
            34  O2x O    14.6632  -15.7246
            35  C8y C    15.6537  -16.6122
            36  C8x C    17.0137  -16.2632
            37  C8y C    13.4584  -15.1832
            38  C8x C    13.2170  -13.8162
            39  C8x C    16.4302  -16.8260
            40  O2a O    15.0805  -17.1708
            41  C8y C    12.9412  -14.5721
            42  O1a O    13.2446  -15.9666
            43  C1a C    15.2743  -17.9543
            44  O2a O    12.1439  -14.7066
            45  C1a C    11.6259  -14.0886
BOND        54
            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 2
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1 #Down
            14    9  15 1
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 2
            18   13  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   17  24 2
            24   17  25 1
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   25  29 1
            29   26  30 2
            30   26  31 1
            31   28  32 2
            32   28  33 1
            33   30  34 1
            34   30  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 2
            38   35  39 2
            39   35  40 1
            40   37  41 2
            41   37  42 1
            42   40  43 1
            43   41  44 1
            44   44  45 1
            45    6   8 1
            46    7  10 1
            47   11  15 1
            48   12  16 1
            49   18  24 1
            50   19  21 2
            51   27  31 1
            52   32  34 1
            53   36  39 1
            54   38  41 1


entry: C09371
name: --- - Capaurine
formula: C21H25NO5
comment: Isoquinoline Alkaloids: Protoberberine
kcf:
ATOM        27
            1   C8y C     4.3560  -11.2747
            2   C1y C     5.0733  -11.6919
            3   C8y C     4.3595  -10.4471
            4   C8y C     3.6422  -11.6885
            5   N1y N     5.7905  -11.2781
            6   C1x C     5.0733  -12.5195
            7   C8x C     3.6422  -10.0298
            8   C1x C     5.0802  -10.0333
            9   C8y C     2.9216  -11.2747
            10  O1a O     3.6353  -12.5161
            11  C1x C     6.5078  -11.6919
            12  C1x C     5.7940  -10.4505
            13  C8y C     5.7940  -12.9299
            14  C8y C     2.9216  -10.4436
            15  O2a O     2.2078  -11.6885
            16  C8y C     6.5078  -12.5195
            17  C8x C     5.7905  -13.7540
            18  O2a O     2.2043  -10.0264
            19  C1a C     1.4940  -11.2747
            20  C8y C     7.2216  -12.9368
            21  C8x C     6.5043  -14.1678
            22  C1a C     1.4871  -10.4367
            23  C8y C     7.2181  -13.7609
            24  O2a O     7.9284  -12.5161
            25  O2a O     7.9284  -14.1712
            26  C1a C     8.6457  -12.9299
            27  C1a C     8.6457  -13.7574
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    8  12 1
            28    9  14 2
            29   13  16 2
            30   21  23 1


entry: C09372
name: --- - Capnoidine - (-)-Adlumidine
formula: C20H17NO6
comment: Isoquinoline Alkaloids: Phthalideisoquinoline
kcf:
ATOM        27
            1   C1y C     6.0616  -12.1764
            2   C8y C     5.2789  -12.4316
            3   C1y C     6.0651  -11.3488
            4   O7x O     6.5444  -12.8454
            5   C8y C     5.2789  -13.2557
            6   C8x C     4.5651  -12.0143
            7   C8y C     5.3444  -10.9385
            8   N1y N     6.7789  -10.9385
            9   C7x C     6.0616  -13.5109
            10  C8y C     4.5582  -13.6695
            11  C8x C     3.8444  -12.4247
            12  C8y C     5.3444  -10.1074
            13  C8x C     4.6272  -11.3488
            14  C1x C     6.7789  -10.1074
            15  C1a C     7.4961  -11.3488
            16  O7x O     6.2754  -14.3074
            17  C8y C     3.8478  -13.2557
            18  O2x O     4.3858  -14.4730
            19  C8x C     4.6272   -9.6902
            20  C1x C     6.0651   -9.6902
            21  C8y C     3.9065  -10.9385
            22  O2x O     3.2340  -13.8074
            23  C1x C     3.5685  -14.5592
            24  C8y C     3.9099  -10.1040
            25  O2x O     3.1168  -11.1902
            26  O2x O     3.1203   -9.8454
            27  C1x C     2.6306  -10.5178
BOND        32
            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    6  11 2
            11    7  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 2
            16   10  17 2
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   13  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 2
            24   21  25 1
            25   24  26 1
            26   25  27 1
            27    5   9 1
            28   11  17 1
            29   14  20 1
            30   21  24 1
            31   22  23 1
            32   26  27 1


entry: C09373
name: --- - Conchosin B
formula: C17H20O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        23
            1   C1z C     9.0918  -11.1468
            2   C1z C     9.2931  -10.3488
            3   C1y C     9.5927  -11.8109
            4   C5x C     8.2757  -11.2070
            5   C1a C     8.6711  -11.8488
            6   C1y C    10.0473  -10.0066
            7   C2x C     8.5935   -9.9174
            8   O1a O     9.3128   -9.4495
            9   C1y C    10.4255  -11.8245
            10  O7x O     9.3227  -12.5965
            11  C2x C     7.9657  -10.4475
            12  O5x O     7.8459  -11.9037
            13  C1x C    10.7825  -10.3760
            14  C1b C    10.0647   -9.1868
            15  C2y C    10.6641  -12.6165
            16  C1x C    10.9485  -11.1827
            17  C7x C     9.9839  -13.0932
            18  O7a O    10.7863   -8.7943
            19  C2a C    11.4389  -12.8800
            20  O7x O     9.9695  -13.9135
            21  C7a C    11.4802   -9.2220
            22  C1a C    12.2015   -8.8329
            23  O7a O    11.4591  -10.0452
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    4  12 2
            12    6  13 1
            13    6  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   14  18 1
            18   15  19 2
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23    7  11 2
            24   13  16 1
            25   15  17 1


entry: C09374
name: --- - Confertiflorin
formula: C17H22O5
comment: Sesquiterpene lactones
kcf:
ATOM        22
            1   C1y C     7.1179  -16.5275
            2   C1z C     6.6055  -15.8673
            3   C1y C     7.9571  -16.5279
            4   O7x O     6.8592  -17.3232
            5   C1y C     6.7955  -15.0593
            6   C5x C     5.7895  -15.9365
            7   C1a C     6.1827  -16.5747
            8   C1y C     8.4780  -15.8780
            9   C2y C     8.2146  -17.3225
            10  C7x C     7.5372  -17.8166
            11  C1y C     7.5492  -14.6997
            12  C1x C     6.0851  -14.6348
            13  C1x C     5.4660  -15.1793
            14  O5x O     5.3620  -16.6452
            15  C1x C     8.3006  -15.0625
            16  O7a O     9.1825  -16.1243
            17  C2a C     8.9997  -17.5789
            18  O7x O     7.5378  -18.6405
            19  C1a C     7.5229  -13.8725
            20  C7a C     9.9141  -15.7421
            21  C1a C    10.6066  -16.1818
            22  O7a O     9.9487  -14.9152
BOND        24
            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     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 #Down
            16    9  17 2
            17   10  18 2
            18   11  19 1 #Up
            19   16  20 1
            20   20  21 1
            21   20  22 2
            22    9  10 1
            23   11  15 1
            24   12  13 1


entry: C09375
name: --- - (+-)-Carnegine - Carnegine
formula: C13H19NO2
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        16
            1   C8y C     5.4198  -12.0378
            2   C8y C     5.4233  -11.2102
            3   C8x C     4.7095  -12.4516
            4   C1y C     6.1371  -12.4551
            5   C8x C     4.7095  -10.7930
            6   C1x C     6.1440  -10.7964
            7   C8y C     3.9888  -12.0378
            8   N1y N     6.8578  -12.0447
            9   C1a C     6.1267  -13.2792
            10  C8y C     3.9888  -11.2102
            11  C1x C     6.8612  -11.2137
            12  O2a O     3.2750  -12.4516
            13  C1a C     7.5681  -12.4551
            14  O2a O     3.2750  -10.7930
            15  C1a C     2.5578  -12.0378
            16  C1a C     2.5578  -11.2033
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16    7  10 1
            17    8  11 1


entry: C09376
name: --- - Confertifolin
formula: C15H22O2
comment: Sesquiterpene lactones: Drimanolide
kcf:
ATOM        17
            1   C1z C     2.7400   -2.4656
            2   C1y C     2.7365   -3.2948
            3   C1x C     2.0253   -2.0600
            4   C1a C     2.7296   -1.6434
            5   C1x C     3.4477   -3.7115
            6   C1z C     2.0253   -3.7081
            7   C1x C     1.3107   -2.4656
            8   C1x C     4.1624   -3.3017
            9   C1x C     1.3107   -3.2948
            10  C1a C     1.6017   -4.4227
            11  C1a C     2.2336   -4.5096
            12  C2y C     3.4505   -2.0667
            13  C2y C     4.1693   -2.4760
            14  C7x C     4.7819   -1.9221
            15  O7x O     4.4412   -1.1642
            16  C1x C     3.6176   -1.2551
            17  O7x O     5.6188   -2.0944
BOND        19
            1     2   6 1
            2     3   7 1
            3    13   8 1
            4     6   9 1
            5     6  10 1
            6     6  11 1
            7     5   8 1
            8     7   9 1
            9     1  12 1
            10    1   2 1
            11    1   3 1
            12    1   4 1 #Up
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  12 1
            18    2   5 1
            19   14  17 2


entry: C09377
name: --- - Caseadine
formula: C20H23NO4
comment: Isoquinoline Alkaloids: Protoberberine
kcf:
ATOM        25
            1   C1y C     5.0667  -10.9908
            2   C8y C     4.3495  -10.5701
            3   N1y N     5.7874  -10.5736
            4   C1x C     5.0667  -11.8219
            5   C8y C     4.3529   -9.7426
            6   C8y C     3.6357  -10.9874
            7   C1x C     6.5012  -10.9908
            8   C1x C     5.7908   -9.7495
            9   C8y C     5.7874  -12.2288
            10  C1x C     5.0736   -9.3322
            11  C8x C     3.6357   -9.3288
            12  C8y C     2.9150  -10.5701
            13  O1a O     3.6288  -11.8184
            14  C8y C     6.5012  -11.8219
            15  C8x C     5.7839  -13.0529
            16  C8x C     2.9150   -9.7426
            17  O2a O     2.2046  -10.9874
            18  C8x C     7.2150  -12.2322
            19  C8y C     6.4977  -13.4667
            20  C1a C     1.4874  -10.5701
            21  C8y C     7.2115  -13.0564
            22  O2a O     6.4943  -14.2943
            23  O2a O     7.9253  -13.4702
            24  C1a C     7.2115  -14.7046
            25  C1a C     8.6391  -13.0564
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  10 1
            26    9  14 2
            27   12  16 2
            28   19  21 1


entry: C09378
name: --- - Confertin
formula: C15H20O3
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        18
            1   C1y C    -1.0759    0.4759
            2   C1z C    -0.8207   -0.3103
            3   C1y C    -0.6207    1.1690
            4   C1x C    -1.9035    0.4724
            5   C1x C    -0.0448   -0.6000
            6   C5x C    -1.4862   -0.7966
            7   C1a C    -0.8276   -1.1345
            8   C1x C     0.2034    1.2483
            9   C1a C    -0.6276    1.9966
            10  C1x C    -2.1552   -0.3138
            11  C1y C     0.6655   -0.1759
            12  O5x O    -1.4828   -1.6207
            13  C1y C     0.7759    0.6483
            14  C2y C     1.4207   -0.5379
            15  O7x O     1.5966    0.8000
            16  C7x C     1.9931    0.0690
            17  C2a C     1.5690   -1.3483
            18  O7x O     2.8103   -0.0379
BOND        20
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18    6  10 1
            19   11  13 1
            20   15  16 1


entry: C09379
name: --- - Coriamyrtin
formula: C15H18O5
comment: Sesquiterpene lactones: Tutinanolide
kcf:
ATOM        20
            1   C1z C     7.6969  -11.1941
            2   C1z C     7.5286  -11.9982
            3   C1y C     8.5147  -11.1113
            4   C1x C     6.9031  -10.9879
            5   O2x O     7.4803  -10.3970
            6   C1z C     8.2361  -12.4105
            7   C1x C     6.8135  -12.4105
            8   C1a C     6.8100  -11.5892
            9   C1y C     8.8443  -11.8574
            10  O2x O     9.3221  -11.1906
            11  C1y C     8.2361  -13.2318
            12  O1a O     8.9443  -12.8159
            13  C1y C     6.8135  -13.2318
            14  C1y C     7.5286  -13.6406
            15  C7x C     8.2237  -13.9283
            16  O7x O     6.8357  -13.9250
            17  C2c C     7.5286  -14.4620
            18  O7x O     8.7203  -14.2529
            19  C1a C     6.8445  -14.9191
            20  C2a C     8.2427  -15.0201
BOND        24
            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   11  14 1
            14   11  15 1 #Up
            15   13  16 1 #Up
            16   14  17 1 #Down
            17   15  18 2
            18   17  19 1
            19   17  20 2
            20    4   5 1
            21    6   9 1
            22    9  10 1
            23   13  14 1
            24   15  16 1


entry: C09380
name: --- - Cassyfiline
formula: C19H19NO5
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        25
            1   C8y C    16.3081  -14.3052
            2   C8y C    17.0253  -13.8914
            3   C8y C    16.3115  -15.1328
            4   C8y C    15.5908  -13.8914
            5   C8y C    17.0288  -13.0638
            6   C1y C    17.7322  -14.3086
            7   C8y C    17.0219  -15.5397
            8   C8x C    15.6012  -15.5362
            9   C8y C    15.5943  -13.0672
            10  O2x O    14.8046  -14.1431
            11  C8y C    16.3115  -12.6500
            12  C1x C    17.7426  -12.6534
            13  C1x C    17.7322  -15.1328
            14  N1x N    18.4564  -13.8983
            15  C8x C    17.0219  -16.3603
            16  C8y C    15.5977  -16.3569
            17  O2x O    14.8115  -12.8086
            18  C1x C    14.3184  -13.4741
            19  O2a O    16.3081  -11.8259
            20  C1x C    18.4598  -13.0707
            21  C8y C    16.3081  -16.7707
            22  O2a O    14.8736  -16.7638
            23  C1a C    17.0253  -11.4086
            24  O1a O    16.3046  -17.5983
            25  C1a C    14.1639  -16.3430
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   21  24 1
            24    7  13 1
            25    9  11 1
            26   14  20 1
            27   16  21 1
            28   17  18 1
            29   22  25 1


entry: C09381
name: --- - Coronopilin
formula: C15H20O4
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        19
            1   C1z C     9.3015  -10.6137
            2   C1y C     9.8162  -11.2693
            3   C1z C     9.4987   -9.8110
            4   C5x C     8.4768  -10.6749
            5   C1a C     8.8634  -11.3078
            6   C1y C    10.6452  -11.2799
            7   O7x O     9.5495  -12.0533
            8   C1x C     8.7951   -9.3752
            9   C1y C    10.2503   -9.4544
            10  O1a O     9.5240   -8.9731
            11  C1x C     8.1641   -9.9092
            12  O5x O     8.0398  -11.3736
            13  C2y C    10.8918  -12.0735
            14  C1x C    11.1672  -10.6338
            15  C7x C    10.2149  -12.5507
            16  C1x C    10.9966   -9.8223
            17  C1a C    10.2228   -8.6272
            18  C2a C    11.6729  -12.3384
            19  O7x O    10.2032  -13.3750
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 1
            20   13  15 1
            21   14  16 1


entry: C09382
name: --- - Costunolide
formula: C15H20O2
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        17
            1   C1y C    10.6069  -11.9294
            2   C1y C    11.4336  -11.9504
            3   O7x O    10.3290  -12.7121
            4   C2x C    10.0993  -11.2687
            5   C2y C    11.6740  -12.7441
            6   C1x C    11.9645  -11.3088
            7   C7x C    10.9907  -13.2148
            8   C2y C     9.2716  -11.3188
            9   C2a C    12.4508  -13.0187
            10  C1x C    11.8024  -10.4962
            11  O7x O    10.9697  -14.0416
            12  C1x C     8.9696  -10.5492
            13  C1a C     8.8288  -12.0148
            14  C2y C    11.0621  -10.1235
            15  C1x C     9.6051  -10.0233
            16  C2x C    10.3041  -10.4679
            17  C1a C    11.0784   -9.2980
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     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    5   7 1
            18   15  16 1


entry: C09383
name: --- - alpha-Cyclocostunolide
formula: C15H20O2
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        17
            1   C1y C     0.1276   -0.3931
            2   C1y C    -0.5655    0.0138
            3   C1y C     0.8207    0.0069
            4   O7x O     0.1276   -1.1931
            5   C1z C    -0.5621    0.8138
            6   C2y C    -1.2517   -0.3862
            7   C1x C     0.8241    0.8069
            8   C2y C     1.5138   -0.3931
            9   C7x C     1.5138   -1.1931
            10  C1x C     0.1345    1.2103
            11  C1x C    -1.2517    1.2138
            12  C1a C    -0.5690    1.6138
            13  C2x C    -1.9483    0.0138
            14  C1a C    -1.2517   -1.1862
            15  C2a C     2.2069    0.0069
            16  O7x O     2.0793   -1.7586
            17  C1x C    -1.9483    0.8138
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 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 2
            13    6  14 1
            14    8  15 2
            15    9  16 2
            16   11  17 1
            17    7  10 1
            18    8   9 1
            19   13  17 1


entry: C09384
name: --- - beta-Cyclocostunolide
formula: C15H20O2
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        17
            1   C1y C     0.1241   -0.3931
            2   C1y C    -0.5621    0.0103
            3   C1y C     0.8207    0.0069
            4   O7x O     0.1241   -1.1931
            5   C1z C    -0.5586    0.8103
            6   C2y C    -1.2517   -0.3897
            7   C1x C     0.8276    0.8069
            8   C2y C     1.5103   -0.3931
            9   C7x C     1.5103   -1.1931
            10  C1x C     0.1345    1.2103
            11  C1x C    -1.2517    1.2103
            12  C1a C    -0.5655    1.6103
            13  C1x C    -1.9448    0.0103
            14  C2a C    -1.2483   -1.1897
            15  C2a C     2.2034    0.0069
            16  O7x O     2.0759   -1.7586
            17  C1x C    -1.9448    0.8103
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 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 2
            14    8  15 2
            15    9  16 2
            16   11  17 1
            17    7  10 1
            18    8   9 1
            19   13  17 1


entry: C09385
name: --- - Cynaropicrin
formula: C19H22O6
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        25
            1   C1y C     3.5189  -12.4022
            2   C1y C     2.9833  -11.7652
            3   C1y C     4.3501  -12.3775
            4   O7x O     3.2828  -13.2019
            5   C1y C     3.1471  -10.9595
            6   C2y C     2.1603  -11.8583
            7   C1y C     4.8467  -11.7128
            8   C2y C     4.6325  -13.1628
            9   C7x C     3.9708  -13.6722
            10  C2y C     3.8847  -10.5737
            11  C1x C     2.4275  -10.5506
            12  C1y C     1.8187  -11.1065
            13  C2a C     1.7502  -12.5731
            14  C1x C     4.6427  -10.9092
            15  O7a O     5.6526  -12.1548
            16  C2a C     5.4233  -13.3937
            17  O7x O     3.9959  -14.4957
            18  C2a C     3.8595   -9.7502
            19  O1a O     1.0099  -10.9410
            20  C7a C     6.2327  -11.7880
            21  C2c C     6.9464  -12.2018
            22  O7a O     6.2327  -10.9639
            23  C2a C     7.6616  -11.7906
            24  C1b C     6.9449  -13.0268
            25  O1a O     6.2296  -13.4380
BOND        27
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 1
            7     6  13 2
            8     7  14 1
            9     7  15 1 #Down
            10    8  16 2
            11    9  17 2
            12   10  18 2
            13   12  19 1 #Up
            14    8   9 1
            15   10  14 1
            16   11  12 1
            17    1   2 1
            18    1   3 1
            19   15  20 1
            20   20  21 1
            21   20  22 2
            22    1   4 1
            23   21  23 2
            24    2   5 1
            25   21  24 1
            26    2   6 1
            27   24  25 1


entry: C09386
name: --- - Damsin
formula: C15H20O3
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        18
            1   C1z C     4.3140  -11.8795
            2   C1y C     4.8501  -12.5220
            3   C1y C     4.4812  -11.0695
            4   C5x C     3.4954  -11.9697
            5   C1a C     3.9222  -12.6046
            6   C1y C     5.6808  -12.4970
            7   O7x O     4.6154  -13.3194
            8   C1y C     5.2228  -10.6919
            9   C1x C     3.7642  -10.6627
            10  C1x C     3.1534  -11.2198
            11  O5x O     3.0885  -12.6867
            12  C2y C     5.9617  -13.2808
            13  C1x C     6.1803  -11.8336
            14  C7x C     5.3029  -13.7888
            15  C1x C     5.9802  -11.0305
            16  C1a C     5.2278   -9.9297
            17  C2a C     6.7529  -13.5123
            18  O7x O     5.3281  -14.6117
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     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 2
            17   14  18 2
            18    9  10 1
            19   12  14 1
            20   13  15 1


entry: C09387
name: --- - Dehydrocostus lactone
formula: C15H18O2
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        17
            1   C1y C     5.5572  -13.0020
            2   C1y C     6.0658  -13.6505
            3   C1y C     5.7498  -12.1997
            4   C2y C     4.7367  -13.0724
            5   C1y C     6.9007  -13.6596
            6   O7x O     5.8025  -14.4445
            7   C2y C     6.4987  -11.8430
            8   C1x C     5.0416  -11.7710
            9   C1x C     4.4176  -12.3133
            10  C2a C     4.3126  -13.7794
            11  C2y C     7.1516  -14.4554
            12  C1x C     7.4220  -13.0117
            13  C7x C     6.4734  -14.9392
            14  C1x C     7.2443  -12.2057
            15  C2a C     6.5026  -11.0170
            16  C2a C     7.9348  -14.7166
            17  O7x O     6.4647  -15.7665
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 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   11  16 2
            16   13  17 2
            17    8   9 1
            18   11  13 1
            19   12  14 1


entry: C09388
name: --- - Deoxyelephantopin
formula: C19H20O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   O7a O     5.2875  -12.4083
            2   C7a C     6.1062  -11.9250
            3   C2c C     6.8123  -12.3291
            4   O7a O     6.1062  -11.1125
            5   C1y C     3.8341  -12.6892
            6   C1y C     4.3530  -12.0674
            7   C1y C     3.0212  -12.6700
            8   C2y C     4.0650  -13.4657
            9   C1x C     4.1920  -11.2762
            10  O7x O     2.7527  -13.4329
            11  C2x C     2.5299  -12.0197
            12  C7x C     3.3986  -13.9305
            13  C2a C     4.8233  -13.7312
            14  C2y C     3.4746  -10.9062
            15  C2y C     1.7277  -12.0681
            16  O7x O     3.3772  -14.7339
            17  C2x C     2.7367  -11.2385
            18  C7x C     3.2930  -10.1158
            19  C1x C     1.4317  -11.3242
            20  C1a C     1.3005  -12.7512
            21  C1y C     2.1630  -10.7677
            22  O7x O     2.4088   -9.9478
            23  O7x O     3.8171   -9.5095
            24  C2a C     7.5252  -11.9139
            25  C1a C     6.8154  -13.1541
BOND        27
            1     2   4 2
            2     1   2 1
            3     5   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            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 2
            15   14  18 1
            16   15  19 1
            17   15  20 1
            18   17  21 1
            19   18  22 1
            20   18  23 2
            21   10  12 1
            22   21  19 1 #Up
            23   21  22 1
            24    6   1 1 #Down
            25    3  24 2
            26    2   3 1
            27    3  25 1


entry: C09389
name: --- - (+)-Cassythicine
formula: C19H19NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        24
            1   C8y C    11.0691  -14.1449
            2   C8y C    11.7863  -13.7346
            3   C8y C    11.0725  -14.9725
            4   C8y C    10.3518  -13.7346
            5   C1y C    12.5001  -14.1484
            6   C8y C    11.7898  -12.9036
            7   C8y C    11.7829  -15.3794
            8   C8x C    10.3622  -15.3794
            9   C8y C    10.3553  -12.9070
            10  O2x O     9.5656  -13.9863
            11  C1x C    12.4967  -14.9725
            12  N1y N    13.2208  -13.7380
            13  C8x C    11.0725  -12.4898
            14  C1x C    12.5105  -12.4932
            15  C8x C    11.7829  -16.2001
            16  C8y C    10.3587  -16.1967
            17  O2x O     9.5725  -12.6484
            18  C1x C     9.0863  -13.3174
            19  C1x C    13.2277  -12.9105
            20  C1a C    13.9346  -14.1553
            21  C8y C    11.0691  -16.6105
            22  O2a O     9.6346  -16.6036
            23  O1a O    11.0656  -17.4380
            24  C1a C     8.9250  -16.1828
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    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   15  21 2
            21   16  22 1
            22   21  23 1
            23    7  11 1
            24    9  13 1
            25   14  19 1
            26   16  21 1
            27   17  18 1
            28   22  24 1


entry: C09390
name: --- - Cephaeline
formula: C28H38N2O4
comment: Isoquinoline Alkaloids: Emetine
kcf:
ATOM        34
            1   C1y C     5.4260   -9.9561
            2   C8y C     4.7122   -9.5458
            3   N1y N     6.1467   -9.5527
            4   C1x C     5.4191  -10.7837
            5   C8y C     4.7156   -8.7182
            6   C8x C     4.0018   -9.9596
            7   C1x C     6.8570   -9.9699
            8   C1x C     6.1501   -8.7251
            9   C1y C     6.1329  -11.2010
            10  C8x C     4.0018   -8.3010
            11  C1x C     5.4329   -8.3044
            12  C8y C     3.2811   -9.5458
            13  C1y C     6.8501  -10.7975
            14  C1b C     6.1260  -12.0286
            15  C8y C     3.2811   -8.7182
            16  O2a O     2.5639   -9.9596
            17  C1b C     7.5639  -11.2079
            18  C1y C     5.4053  -12.4389
            19  O2a O     2.5639   -8.3010
            20  C1a C     1.8432   -9.5458
            21  C1a C     8.2811  -10.7872
            22  C8y C     5.3915  -13.2665
            23  N1x N     4.6984  -12.0148
            24  C1a C     1.8467   -8.7148
            25  C8y C     4.6708  -13.6665
            26  C8x C     6.0984  -13.6975
            27  C1x C     3.9742  -12.4148
            28  C8x C     4.6501  -14.4906
            29  C1x C     3.9639  -13.2424
            30  C8y C     6.0811  -14.5251
            31  C8y C     5.3536  -14.9182
            32  O2a O     6.7915  -14.9458
            33  O1a O     5.3501  -15.7458
            34  C1a C     6.7743  -15.7734
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 1
            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: C09391
name: --- - Cepharanthine
formula: C37H38N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        45
            1   C1x C     9.1700  -22.5400
            2   N1y N     9.1700  -23.9400
            3   C1y C    10.3600  -24.6400
            4   C8y C    11.6200  -23.9400
            5   C8y C    11.6200  -22.5400
            6   C1x C    10.3600  -21.8400
            7   C8y C    12.8100  -24.6400
            8   C8y C    14.0000  -23.9400
            9   C8y C    14.0000  -22.5400
            10  C8x C    12.8100  -21.8400
            11  O2x O    15.3300  -24.3600
            12  C1x C    16.1700  -23.2400
            13  O2x O    15.3300  -22.1200
            14  O2x O    12.8100  -28.1400
            15  C8y C    14.0000  -28.8400
            16  C8x C    14.0000  -30.2400
            17  C8y C    15.2600  -30.9400
            18  C8y C    16.4500  -30.2400
            19  C8x C    16.4500  -28.8400
            20  C8y C    15.2600  -28.1400
            21  C1x C    10.3600  -26.0400
            22  C1a C     7.9800  -24.6400
            23  C8y C     9.1700  -26.7400
            24  C8x C     7.9800  -26.0400
            25  C8x C     6.7200  -26.7400
            26  C8y C     6.7200  -28.1400
            27  C8x C     7.9100  -28.8400
            28  C8x C     9.1700  -28.1400
            29  O2x O     5.5300  -28.8400
            30  C8y C     5.5300  -30.2400
            31  C8y C     4.3400  -30.9400
            32  C8x C     4.3400  -32.3400
            33  C8x C     5.5300  -33.0400
            34  C8y C     6.7200  -32.3400
            35  C8x C     6.7200  -30.9400
            36  O2a O     3.1500  -30.2400
            37  C1a C     1.9600  -30.9400
            38  C1y C    15.2600  -32.3400
            39  C1x C    11.1524  -33.4600
            40  O2a O    15.2772  -26.7401
            41  C1a C    16.4851  -26.0624
            42  N1y N    16.4724  -33.0400
            43  C1x C    17.6849  -32.3400
            44  C1x C    17.6849  -30.9400
            45  C1a C    16.4724  -34.4398
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    7  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    3  21 1
            25    2  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   26  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   30  35 1
            41   31  36 1
            42   36  37 1
            43   34  39 1
            44   20  40 1
            45   40  41 1
            46   38  42 1
            47   42  43 1
            48   43  44 1
            49   44  18 1
            50   42  45 1
            51   39  38 1
            52   38  17 1


entry: C09392
name: --- - 8-Deoxylactucin
formula: C15H16O4
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        19
            1   C1y C     5.4655  -13.1042
            2   C1y C     5.9834  -13.7604
            3   C2y C     5.6485  -12.2959
            4   C2y C     4.6456  -13.1802
            5   C1y C     6.8178  -13.7536
            6   O7x O     5.7318  -14.5553
            7   C5x C     4.9382  -11.8780
            8   C2y C     6.3986  -11.9358
            9   C2x C     4.3186  -12.4219
            10  C1b C     4.2276  -13.8906
            11  C2y C     7.0820  -14.5424
            12  C1x C     7.3319  -13.0974
            13  C7x C     6.4106  -15.0388
            14  O5x O     4.8592  -11.0562
            15  C1x C     7.1483  -12.2889
            16  C1a C     6.3942  -11.1108
            17  O1a O     3.4020  -13.8826
            18  C2a C     7.8663  -14.7915
            19  O7x O     6.4179  -15.8655
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 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   13  19 2
            19    7   9 1
            20   11  13 1
            21   12  15 1


entry: C09393
name: --- - Corpaine
formula: C20H19NO6
comment: Isoquinoline Alkaloids: Spirobenzylisoquinoline
kcf:
ATOM        27
            1   C1z C     5.9883  -11.2607
            2   C8y C     5.2745  -10.8434
            3   C1y C     6.6641  -11.7538
            4   C5x C     5.3158  -11.7538
            5   N1y N     6.7124  -10.8503
            6   C8y C     5.2779  -10.0158
            7   C8x C     4.5676  -11.2607
            8   C8y C     6.4055  -12.5365
            9   O1a O     7.3745  -12.1641
            10  C8y C     5.5779  -12.5365
            11  O5x O     4.4848  -11.7434
            12  C1x C     6.7158  -10.0193
            13  C1a C     7.4262  -11.2641
            14  C8x C     4.5676   -9.6020
            15  C1x C     5.9986   -9.6055
            16  C8y C     3.8469  -10.8434
            17  C8y C     6.8158  -13.2538
            18  C8x C     5.1607  -13.2538
            19  C8y C     3.8469  -10.0158
            20  O1a O     3.1262  -11.2572
            21  C8y C     6.3986  -13.9745
            22  O2x O     7.6296  -13.4331
            23  C8x C     5.5779  -13.9710
            24  O2a O     3.1296   -9.6020
            25  O2x O     6.9538  -14.5986
            26  C1x C     7.7158  -14.2641
            27  C1a C     2.4124  -10.0089
BOND        31
            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     3   9 1 #Up
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 2
            16    8  17 1
            17   10  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   18  23 2
            23   19  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 1
            27    8  10 2
            28   12  15 1
            29   16  19 1
            30   21  23 1
            31   25  26 1


entry: C09394
name: --- - Desacetoxymatricarin
formula: C15H18O3
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        18
            1   C1y C     5.4157  -13.1021
            2   C1y C     5.9243  -13.7541
            3   C2y C     5.6035  -12.3016
            4   C2y C     4.5913  -13.1753
            5   C1y C     6.7569  -13.7592
            6   O7x O     5.6615  -14.5447
            7   C5x C     4.8946  -11.8744
            8   C2y C     6.3515  -11.9458
            9   C2x C     4.2723  -12.4136
            10  C1a C     4.1659  -13.8812
            11  C1y C     7.0081  -14.5518
            12  C1x C     7.2733  -13.1095
            13  C7x C     6.3333  -15.0382
            14  O5x O     4.8244  -11.0518
            15  C1x C     7.0945  -12.3050
            16  C1a C     6.3559  -11.1208
            17  C1a C     7.7927  -14.8109
            18  O7x O     6.3289  -15.8632
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 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   11  17 1 #Down
            17   13  18 2
            18    7   9 1
            19   11  13 1
            20   12  15 1


entry: C09395
name: --- - Desacetyleupaserrin
formula: C20H26O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   C1y C     6.3290  -12.6423
            2   C1y C     5.4940  -12.6526
            3   C1y C     6.8377  -11.9846
            4   C2y C     6.5970  -13.4314
            5   O7x O     5.2487  -13.4471
            6   C2x C     4.9745  -12.0087
            7   O7a O     7.6753  -12.3214
            8   C1x C     6.6463  -11.1802
            9   C7x C     5.9297  -13.9294
            10  C2a C     7.3837  -13.6762
            11  C2y C     4.1536  -12.0908
            12  C7a C     8.3884  -11.9124
            13  C2y C     5.8935  -10.8355
            14  O7x O     5.9374  -14.7550
            15  C1y C     3.8216  -11.3364
            16  C1a C     3.7355  -12.8051
            17  C2c C     9.0994  -12.3309
            18  O7a O     8.3939  -11.0883
            19  C2x C     5.1509  -11.2022
            20  C1a C     5.8828  -10.0083
            21  C1x C     4.4349  -10.7872
            22  O1a O     3.0152  -11.1599
            23  C1b C     9.0904  -13.1550
            24  C2b C     9.8160  -11.9219
            25  O1a O     9.8004  -13.5752
            26  C1a C     9.8201  -11.0969
BOND        27
            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     6  11 2
            10    7  12 1
            11    8  13 1
            12    9  14 2
            13   11  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 2
            17   13  19 2
            18   13  20 1
            19   15  21 1
            20   15  22 1 #Down
            21   17  23 1
            22   17  24 2
            23    5   9 1
            24   19  21 1
            25   23  25 1
            26    1   2 1
            27   24  26 1


entry: C09396
name: --- - Dihydrogriesenin
formula: C15H18O4
comment: Sesquiterpene lactones: Secoguaianolide
kcf:
ATOM        19
            1   C1z C     4.7319  -11.3982
            2   C2y C     4.0868  -11.8944
            3   C1x C     5.5298  -11.5902
            4   O2x O     3.7461  -10.9211
            5   C1x C     4.7471  -10.5834
            6   C1x C     3.2929  -11.6999
            7   C2x C     4.0742  -12.7134
            8   C1y C     5.8766  -12.3275
            9   C1z C     3.3213  -10.2291
            10  O2x O     4.1154  -10.0623
            11  C1x C     2.9512  -10.9566
            12  C1x C     4.7125  -13.2361
            13  C1y C     5.5131  -13.0566
            14  O7x O     6.6795  -12.4533
            15  C1a C     2.8235   -9.5765
            16  C2y C     6.0902  -13.6286
            17  C7x C     6.8155  -13.2579
            18  C2a C     5.9670  -14.4357
            19  O7x O     7.5438  -13.6246
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 2
            18   17  19 2
            19    9  10 1
            20    9  11 1
            21   12  13 1
            22   16  17 1


entry: C09397
name: --- - Dihydromikanolide
formula: C15H16O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        21
            1   C1y C     5.0965  -12.3892
            2   C1y C     4.3848  -12.7793
            3   C1y C     5.6873  -12.9432
            4   C1y C     4.9458  -11.5934
            5   O7x O     4.5397  -13.5751
            6   C1x C     3.7965  -12.2277
            7   C7x C     5.3435  -13.6785
            8   C2x C     4.1468  -11.4898
            9   C1z C     3.0021  -12.4174
            10  O7x O     5.7311  -14.3836
            11  C2y C     3.7786  -10.7596
            12  C1y C     2.3570  -11.9171
            13  C1y C     2.9799  -10.5894
            14  C1y C     2.3504  -11.1045
            15  O2x O     2.3053  -12.8669
            16  O2x O     2.1406  -10.2091
            17  C7x C     4.5549  -10.2951
            18  O7x O     5.1699  -10.8655
            19  O7x O     4.6757   -9.4714
            20  C1a C     2.9998  -13.2351
            21  C1a C     6.4810  -12.7928
BOND        25
            1    11  13 1
            2    12  14 1
            3     5   7 1
            4    13  14 1
            5    12  15 1
            6    13  16 1
            7     1   2 1
            8    14  16 1
            9     4  18 1
            10    1   3 1
            11   11  17 1
            12    1   4 1
            13   17  18 1
            14    2   5 1
            15   17  19 2
            16    2   6 1
            17    3   7 1
            18    4   8 1
            19    6   9 1
            20    7  10 2
            21    8  11 2
            22    9  12 1
            23    9  20 1 #Up
            24    9  15 1
            25    3  21 1 #Up


entry: C09398
name: --- - Cularicine
formula: C18H17NO4
comment: Isoquinoline Alkaloids: Cularine
kcf:
ATOM        23
            1   C8y C    16.3384  -13.3783
            2   C1y C    17.0512  -13.7335
            3   C8y C    15.6046  -13.7473
            4   C8y C    16.3518  -12.5167
            5   C1x C    17.2824  -14.5328
            6   N1y N    17.7576  -13.3915
            7   O2x O    15.4253  -14.5534
            8   C8y C    14.9191  -13.3337
            9   C1x C    17.0474  -12.1171
            10  C8x C    15.6664  -12.1039
            11  C8y C    16.7755  -15.1803
            12  C1x C    17.7711  -12.5298
            13  C8y C    15.9453  -15.1906
            14  C8x C    14.9292  -12.4686
            15  O1a O    14.1991  -13.6956
            16  C8x C    17.1997  -15.8969
            17  C8x C    15.5391  -15.9107
            18  C8y C    16.7893  -16.6203
            19  C8y C    15.9556  -16.6306
            20  O2x O    17.0549  -17.4092
            21  O2x O    15.7081  -17.4230
            22  C1x C    16.3866  -17.9085
            23  C1a C    18.4484  -13.8318
BOND        27
            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 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   11  16 1
            16   13  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    9  12 1
            23   10  14 2
            24   11  13 2
            25   18  19 1
            26   21  22 1
            27    6  23 1


entry: C09399
name: --- - Drimenin
formula: C15H22O2
comment: Sesquiterpene lactones: Drimanolide
kcf:
ATOM        17
            1   C1z C     4.6917  -12.0850
            2   C1y C     4.6883  -12.9100
            3   C1x C     3.9770  -11.6725
            4   C1a C     4.6848  -11.2566
            5   C2x C     6.1161  -12.9169
            6   C1z C     3.9770  -13.3225
            7   C1x C     5.4022  -13.3260
            8   C1x C     3.2596  -12.0850
            9   C1x C     3.2596  -12.9100
            10  C1a C     3.5542  -14.0365
            11  C1a C     4.1853  -14.1199
            12  C1y C     5.4103  -11.6754
            13  C2y C     6.1230  -12.0954
            14  C1x C     6.7453  -11.5466
            15  O7x O     6.4124  -10.7854
            16  C7x C     5.5882  -10.8665
            17  O7x O     5.0249  -10.2278
BOND        19
            1     2   6 1
            2     2   7 1
            3     3   8 1
            4     6   9 1
            5     6  10 1
            6     6  11 1
            7     5   7 1
            8     8   9 1
            9    12   1 1
            10    1   2 1
            11    1   3 1
            12    1   4 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  12 1
            18   13   5 2
            19   16  17 2


entry: C09400
name: --- - Cularidine
formula: C19H21NO4
comment: Isoquinoline Alkaloids: Cularine
kcf:
ATOM        24
            1   C8y C    14.6717  -13.5533
            2   C1y C    15.3845  -13.9085
            3   C8y C    13.9379  -13.9223
            4   C8y C    14.6852  -12.6917
            5   C1x C    15.6158  -14.7078
            6   N1y N    16.0909  -13.5665
            7   O2x O    13.7586  -14.7284
            8   C8y C    13.2525  -13.5087
            9   C1x C    15.3807  -12.2921
            10  C8x C    13.9997  -12.2789
            11  C8y C    15.1089  -15.3553
            12  C1x C    16.1044  -12.7048
            13  C8y C    14.2786  -15.3656
            14  C8x C    13.2625  -12.6436
            15  O1a O    12.5283  -13.8706
            16  C8x C    15.5331  -16.0719
            17  C8x C    13.8724  -16.0857
            18  C8y C    15.1227  -16.7953
            19  C8y C    14.2889  -16.8056
            20  C1a C    16.7818  -14.0068
            21  O2a O    13.8860  -17.5190
            22  O2a O    15.5431  -17.5010
            23  C1a C    14.2997  -18.2262
            24  C1a C    15.1386  -18.2158
BOND        27
            1     2   6 1
            2     3   7 1
            3     3   8 2
            4     4   9 1
            5     4  10 1
            6     5  11 1
            7     6  12 1
            8     7  13 1
            9     8  14 1
            10    8  15 1
            11   11  16 1
            12   13  17 1
            13   16  18 2
            14   17  19 2
            15    9  12 1
            16   10  14 2
            17   11  13 2
            18   18  19 1
            19    6  20 1
            20    1   2 1
            21   19  21 1
            22    1   3 1
            23   18  22 1
            24    1   4 2
            25   21  23 1
            26    2   5 1
            27   22  24 1


entry: C09401
name: --- - Eleganin
formula: C22H26O9
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        31
            1   C1y C     9.6071   -9.5561
            2   C1y C     8.7760   -9.5517
            3   C1z C    10.3269   -9.9725
            4   O2x O    10.3219   -9.1388
            5   C1y C     8.0515   -9.9587
            6   O2x O     8.0605   -9.1290
            7   C1x C    10.5326  -10.7755
            8   C1a C    11.0450   -9.5611
            9   C2y C     7.8390  -10.7373
            10  C1y C    10.3132  -11.5699
            11  C2x C     8.0464  -11.5433
            12  C1b C     7.0140  -10.7295
            13  C1y C     9.5839  -11.9756
            14  O7a O    11.0300  -11.9871
            15  C1y C     8.7589  -11.9678
            16  C2y C     9.8260  -12.7659
            17  C7a C    11.7495  -11.5773
            18  O7x O     8.4925  -12.7492
            19  C7x C     9.1482  -13.2415
            20  C2a C    10.6121  -13.0336
            21  C2c C    12.4609  -11.9952
            22  O7a O    11.7542  -10.7463
            23  O7x O     9.1392  -14.0712
            24  C2b C    13.1803  -11.5810
            25  C1a C    12.4562  -12.8262
            26  C1b C    13.1600  -10.7532
            27  O7a O    13.8642  -10.3234
            28  C7a C    14.5885  -10.7183
            29  C1a C    15.2927  -10.2884
            30  O7a O    14.6087  -11.5430
            31  O1a O     6.5947  -11.4401
BOND        34
            1     2   6 1
            2     3   7 1
            3     3   8 1 #Up
            4     5   9 1
            5     7  10 1
            6     9  11 2
            7     9  12 1
            8    10  13 1
            9    10  14 1 #Up
            10   11  15 1
            11   13  16 1
            12   14  17 1
            13   15  18 1
            14   16  19 1
            15   16  20 2
            16   17  21 1
            17   17  22 2
            18   19  23 2
            19   21  24 2
            20   21  25 1
            21   24  26 1
            22    3   4 1
            23    5   6 1
            24   13  15 1
            25   18  19 1
            26   26  27 1
            27    1   2 1
            28   27  28 1
            29    1   3 1
            30   28  29 1
            31    1   4 1
            32   28  30 2
            33    2   5 1
            34   12  31 1


entry: C09402
name: --- - Elephantin
formula: C20H22O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   C1y C    -1.0000   -0.8138
            2   C1y C    -1.7966   -0.6103
            3   C1y C    -0.2000   -0.5966
            4   O7x O    -1.0414   -1.6448
            5   C1z C    -2.3793   -0.0207
            6   O2x O    -2.5931   -0.8276
            7   C1y C     0.3966   -0.0138
            8   C2y C     0.2586   -1.2897
            9   C7x C    -0.2655   -1.9379
            10  C1x C    -2.3759    0.8069
            11  C1a C    -3.2103   -0.0172
            12  C1x C     0.4000    0.8138
            13  O7a O     1.1103   -0.4276
            14  C2a C     1.0862   -1.3345
            15  O7x O    -0.0483   -2.7379
            16  C1y C    -1.6552    1.2172
            17  C2y C    -0.3138    1.2276
            18  C7a C     1.8276   -0.0138
            19  C2x C    -0.9828    0.7345
            20  O7x O    -1.4069    2.0103
            21  C7x C    -0.5759    2.0172
            22  C2b C     2.5448   -0.4276
            23  O7a O     1.8276    0.8138
            24  O7x O    -0.0966    2.6897
            25  C2c C     3.2586   -0.0138
            26  C1a C     3.9759   -0.4276
            27  C1a C     3.2586    0.8138
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 2
            14    9  15 2
            15   16  10 1 #Up
            16   12  17 1
            17   13  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   21  24 2
            24   22  25 2
            25   25  26 1
            26   25  27 1
            27    5   6 1
            28    8   9 1
            29   17  19 2
            30   20  21 1


entry: C09403
name: --- - Elephantopin
formula: C19H20O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   C1y C    -0.8138   -0.7448
            2   C1y C    -1.6069   -0.5414
            3   C1y C    -0.0172   -0.5310
            4   O7x O    -0.8552   -1.5724
            5   C1z C    -2.1897    0.0414
            6   O2x O    -2.4000   -0.7586
            7   C1y C     0.5724    0.0483
            8   C2y C     0.4345   -1.2207
            9   C7x C    -0.0828   -1.8655
            10  C1x C    -2.1862    0.8655
            11  C1a C    -3.0138    0.0448
            12  C1x C     0.5759    0.8759
            13  O7a O     1.2862   -0.3621
            14  C2a C     1.2586   -1.2621
            15  O7x O     0.1345   -2.6621
            16  C1y C    -1.4690    1.2724
            17  C2y C    -0.1310    1.2828
            18  C7a C     1.9966    0.0483
            19  C2x C    -0.7966    0.7931
            20  O7x O    -1.2241    2.0621
            21  C7x C    -0.3966    2.0690
            22  C2c C     2.7103   -0.3621
            23  O7a O     1.9966    0.8759
            24  O7x O     0.0828    2.7414
            25  C1a C     3.4241    0.0483
            26  C2a C     2.7103   -1.1862
BOND        29
            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 #Up
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 2
            14    9  15 2
            15   16  10 1 #Up
            16   12  17 1
            17   13  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26    5   6 1
            27    8   9 1
            28   17  19 2
            29   20  21 1


entry: C09404
name: --- - Encelin
formula: C15H16O3
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        18
            1   C1z C     4.1725  -11.4155
            2   C1y C     4.1691  -12.2405
            3   C1x C     4.8900  -11.0065
            4   C2x C     3.4621  -11.0030
            5   C1a C     4.1656  -10.5905
            6   C1x C     4.8831  -12.6599
            7   C2y C     3.4621  -12.6565
            8   C2x C     2.7405  -11.4155
            9   C5x C     2.7405  -12.2405
            10  C2a C     3.4621  -13.4815
            11  O5x O     2.0266  -12.6565
            12  C1y C     5.6013  -11.4238
            13  C1y C     5.6004  -12.2474
            14  C2y C     6.3847  -12.5034
            15  C7x C     6.8714  -11.8370
            16  O7x O     6.3861  -11.1696
            17  O7x O     7.7214  -11.8379
            18  C2a C     6.6471  -13.3091
BOND        20
            1     3  12 1
            2     4   8 2
            3     6  13 1
            4     7   9 1
            5     7  10 2
            6     9  11 2
            7     8   9 1
            8     1   2 1
            9     1   3 1
            10    1   4 1
            11    1   5 1 #Up
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  12 1
            17    2   6 1
            18   15  17 2
            19    2   7 1
            20   14  18 2


entry: C09405
name: --- - Enhydrin
formula: C23H28O10
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        33
            1   C1y C     3.2907  -12.1483
            2   C1y C     2.5729  -11.7479
            3   C1y C     4.1090  -12.1342
            4   O7x O     3.0478  -12.9332
            5   C1z C     2.3425  -10.9585
            6   O2x O     1.7699  -11.5591
            7   C1y C     4.8127  -11.7140
            8   C2y C     4.3688  -12.9099
            9   C7x C     3.7188  -13.3983
            10  C1x C     2.5302  -10.1805
            11  C1a C     1.5419  -10.7603
            12  C1y C     5.0098  -10.9139
            13  O7a O     5.5363  -12.1043
            14  C2a C     5.1531  -13.1543
            15  O7x O     3.7299  -14.2185
            16  C1x C     3.2369   -9.7608
            17  C2y C     4.7783  -10.1293
            18  O7a O     5.7316  -11.3078
            19  C7a C     6.2540  -12.4981
            20  C2x C     4.0546   -9.7390
            21  C7a C     5.3044   -9.5779
            22  C7a C     6.4288  -10.8834
            23  C1z C     6.2729  -13.3177
            24  O7a O     6.9571  -12.0725
            25  O7a O     6.2132   -9.6183
            26  O7a O     4.9349   -8.7480
            27  C1a C     7.1442  -11.2667
            28  O7a O     6.4082  -10.0610
            29  C1y C     6.6985  -14.0166
            30  O2x O     7.0888  -13.2930
            31  C1a C     5.8754  -14.0296
            32  C1a C     6.5883   -8.7046
            33  C1a C     7.4984  -14.2072
BOND        36
            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 #Up
            11    7  12 1
            12    7  13 1 #Up
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   23  19 1 #Down
            23   19  24 2
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   23  30 1
            30   23  31 1 #Up
            31   25  32 1
            32   29  33 1 #Down
            33    5   6 1
            34    8   9 1
            35   17  20 2
            36   29  30 1


entry: C09406
name: --- - Eremanthin
formula: C15H18O2
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        17
            1   C1y C     5.2960  -13.0337
            2   C1y C     5.8149  -13.6879
            3   C1y C     5.4861  -12.2291
            4   C2y C     4.4803  -13.0931
            5   C1y C     6.6499  -13.6839
            6   O7x O     5.5589  -14.4817
            7   C2y C     6.2363  -11.8668
            8   C1x C     4.7816  -11.8015
            9   C1x C     4.1599  -12.3397
            10  C2a C     4.0516  -13.7930
            11  C2y C     6.9102  -14.4780
            12  C1x C     7.1665  -13.0319
            13  C7x C     6.2332  -14.9675
            14  C2x C     6.9860  -12.2248
            15  C1a C     6.2360  -11.0460
            16  C2a C     7.6886  -14.7329
            17  O7x O     6.2347  -15.7930
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 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 2
            16   13  17 2
            17    8   9 1
            18   11  13 1
            19   12  14 1


entry: C09407
name: --- - Eremantholide A
formula: C19H24O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        25
            1   C1y C     2.6627   -6.7371
            2   C1z C     2.9476   -7.5064
            3   C1y C     3.3071   -6.2296
            4   C1y C     1.8522   -6.7723
            5   C1z C     3.7704   -7.4722
            6   C7x C     2.3061   -8.0122
            7   C1a C     3.3471   -8.2193
            8   O2x O     3.9877   -6.6822
            9   C1x C     3.6239   -5.2853
            10  O7x O     1.6285   -7.5579
            11  C2x C     1.1470   -6.3533
            12  C1c C     4.5619   -7.6926
            13  O1a O     3.9729   -8.2638
            14  O7x O     2.3416   -8.8303
            15  C1z C     3.0513   -4.7009
            16  C2y C     1.1547   -5.5347
            17  C1a C     5.2745   -7.2853
            18  C1a C     4.9632   -8.4085
            19  O2x O     2.4948   -5.3092
            20  C5x C     2.6423   -3.9854
            21  C1a C     3.7668   -4.2920
            22  C2y C     1.7471   -4.9695
            23  C1a C     0.4028   -5.2090
            24  C2x C     1.8395   -4.1469
            25  O5x O     2.9821   -3.2376
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 1
            11    5  12 1 #Down
            12    5  13 1 #Up
            13    6  14 2
            14   15   9 1 #Up
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   15  19 1
            19   15  20 1
            20   15  21 1 #Down
            21   16  22 1
            22   16  23 1
            23   20  24 1
            24   20  25 2
            25    5   8 1
            26    6  10 1
            27   19  22 1
            28   22  24 2


entry: C09408
name: --- - Eremofrullanolide
formula: C15H20O2
comment: Sesquiterpene lactones: Eremophilanolide
kcf:
ATOM        17
            1   C1z C     3.7980  -12.2482
            2   C2y C     3.8014  -11.4266
            3   C1x C     4.5120  -12.6641
            4   C1y C     3.0944  -12.6607
            5   C1a C     3.7911  -13.0697
            6   C2x C     4.5154  -11.0176
            7   C1x C     3.0944  -11.0141
            8   C1x C     2.3839  -12.2482
            9   C1a C     3.0875  -13.4822
            10  C1x C     2.3839  -11.4266
            11  C1y C     5.2224  -11.4301
            12  C1y C     5.2287  -12.2585
            13  C2y C     6.0199  -12.5092
            14  C7x C     6.5036  -11.8346
            15  O7x O     6.0096  -11.1674
            16  O7x O     7.3535  -11.8280
            17  C2a C     6.2894  -13.3167
BOND        19
            1     3  12 1
            2     4   8 1
            3     4   9 1 #Up
            4     6  11 1
            5     7  10 1
            6     8  10 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  11 1
            16    2   6 2
            17   14  16 2
            18    2   7 1
            19   13  17 2


entry: C09409
name: --- - Eremophilenolide
formula: C15H22O2
comment: Sesquiterpene lactones: Eremophilanolide
kcf:
ATOM        17
            1   C1z C     3.7980  -12.2482
            2   C1y C     3.8014  -11.4266
            3   C1x C     4.5120  -12.6641
            4   C1y C     3.0944  -12.6607
            5   C1a C     3.7911  -13.0697
            6   C1x C     4.5154  -11.0176
            7   C1x C     3.0944  -11.0141
            8   C1x C     2.3839  -12.2482
            9   C1a C     3.0875  -13.4822
            10  C1x C     2.3839  -11.4266
            11  C1y C     5.2224  -11.4301
            12  C2y C     5.2287  -12.2585
            13  C2y C     6.0199  -12.5092
            14  C7x C     6.5036  -11.8346
            15  O7x O     6.0096  -11.1674
            16  O7x O     7.3535  -11.8280
            17  C1a C     6.2894  -13.3167
BOND        19
            1     3  12 1
            2     4   8 1
            3     4   9 1 #Up
            4     6  11 1
            5     7  10 1
            6     8  10 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   15  11 1
            16    2   6 1
            17   14  16 2
            18    2   7 1
            19   13  17 1


entry: C09410
name: --- - Cularimine
formula: C19H21NO4
comment: Isoquinoline Alkaloids: Cularine
kcf:
ATOM        24
            1   C8y C    16.0343  -13.6199
            2   C1y C    16.7470  -13.9751
            3   C8y C    15.2963  -13.9889
            4   C8y C    16.0477  -12.7583
            5   C1x C    16.9741  -14.7745
            6   N1x N    17.4534  -13.6332
            7   O2x O    15.1211  -14.7951
            8   C8y C    14.6108  -13.5754
            9   C1x C    16.7433  -12.3587
            10  C8x C    15.3581  -12.3456
            11  C8y C    16.4714  -15.4220
            12  C1x C    17.4670  -12.7715
            13  C8y C    15.6412  -15.4323
            14  C8x C    14.6209  -12.7103
            15  C8x C    16.8956  -16.1385
            16  C8x C    15.2349  -16.1523
            17  C8y C    16.4852  -16.8620
            18  C8y C    15.6515  -16.8723
            19  O2a O    15.2485  -17.5856
            20  O2a O    16.9056  -17.5676
            21  C1a C    15.6622  -18.2928
            22  C1a C    16.5012  -18.2825
            23  O2a O    13.8948  -13.9778
            24  C1a C    13.1904  -13.5553
BOND        27
            1     3   8 2
            2     4   9 1
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     7  13 1
            7     8  14 1
            8    11  15 1
            9    13  16 1
            10   15  17 2
            11   16  18 2
            12    9  12 1
            13   10  14 2
            14   11  13 2
            15   17  18 1
            16    1   2 1
            17   18  19 1
            18    1   3 1
            19   17  20 1
            20    1   4 2
            21   19  21 1
            22    2   5 1
            23   20  22 1
            24    2   6 1
            25    8  23 1
            26    3   7 1
            27   23  24 1


entry: C09411
name: --- - Cularine
formula: C20H23NO4
comment: Isoquinoline Alkaloids: Cularine
kcf:
ATOM        25
            1   C8y C     9.9176  -13.4699
            2   C1y C    10.6303  -13.8251
            3   C8y C     9.1796  -13.8389
            4   C8y C     9.9310  -12.6083
            5   C1x C    10.8574  -14.6245
            6   N1y N    11.3367  -13.4832
            7   O2x O     9.0044  -14.6451
            8   C8y C     8.4941  -13.4254
            9   C1x C    10.6266  -12.2087
            10  C8x C     9.2414  -12.1956
            11  C8y C    10.3547  -15.2720
            12  C1x C    11.3503  -12.6215
            13  C8y C     9.5245  -15.2823
            14  C8x C     8.5042  -12.5603
            15  C8x C    10.7789  -15.9885
            16  C8x C     9.1182  -16.0023
            17  C8y C    10.3685  -16.7120
            18  C8y C     9.5348  -16.7223
            19  O2a O     9.1318  -17.4356
            20  O2a O    10.7889  -17.4176
            21  C1a C     9.5455  -18.1428
            22  C1a C    10.3845  -18.1325
            23  O2a O     7.7781  -13.8278
            24  C1a C     7.0737  -13.4053
            25  C1a C    12.0276  -13.9277
BOND        28
            1     3   8 2
            2     4   9 1
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     7  13 1
            7     8  14 1
            8    11  15 1
            9    13  16 1
            10   15  17 2
            11   16  18 2
            12    9  12 1
            13   10  14 2
            14   11  13 2
            15   17  18 1
            16   18  19 1
            17    1   2 1
            18   17  20 1
            19    1   3 1
            20   19  21 1
            21    1   4 2
            22   20  22 1
            23    2   5 1
            24    8  23 1
            25    2   6 1
            26   23  24 1
            27    3   7 1
            28    6  25 1


entry: C09412
name: --- - Erioflorin acetate
formula: C21H26O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        28
            1   O7a O    16.7401  -15.0358
            2   C7a C    17.4796  -14.5525
            3   C2c C    18.1899  -14.9608
            4   C1a C    18.9002  -14.5525
            5   O7a O    17.4796  -13.7316
            6   C2a C    18.1899  -15.7816
            7   C1z C    16.0520  -12.9551
            8   C1y C    15.3356  -12.5504
            9   O2x O    16.0435  -12.1287
            10  C1x C    16.2627  -13.7527
            11  C1a C    16.7658  -12.5406
            12  C1x C    14.5087  -12.5511
            13  C1y C    16.0500  -14.5514
            14  C1y C    13.7907  -12.9584
            15  C1y C    15.3274  -14.9574
            16  C2y C    13.5861  -13.7366
            17  O7a O    13.0988  -12.3734
            18  C1y C    14.5094  -14.9531
            19  C2y C    15.5744  -15.7421
            20  C2x C    13.7955  -14.5389
            21  C1a C    12.7605  -13.7326
            22  O7x O    14.2473  -15.7307
            23  C7x C    14.9067  -16.2159
            24  C2a C    16.3580  -16.0049
            25  O7x O    14.8998  -17.0432
            26  C7a C    12.2944  -12.5545
            27  C1a C    11.7347  -11.9484
            28  O7a O    12.0947  -13.3047
BOND        30
            1     2   3 1
            2     3   6 2
            3     1   2 1
            4     7   8 1
            5     7   9 1
            6     7  10 1
            7     7  11 1 #Up
            8     8  12 1
            9    10  13 1
            10   12  14 1
            11   13  15 1
            12   13   1 1 #Up
            13   14  16 1
            14   14  17 1 #Up
            15   15  18 1
            16   15  19 1
            17   16  20 2
            18   16  21 1
            19   18  22 1
            20   19  23 1
            21   19  24 2
            22   23  25 2
            23    8   9 1
            24   18  20 1
            25   22  23 1
            26   17  26 1
            27    3   4 1
            28   26  27 1
            29    2   5 2
            30   26  28 2


entry: C09413
name: --- - Erioflorin methacrylate
formula: C23H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   O7a O    10.5651   -5.0691
            2   C7a C    11.3046   -4.5858
            3   C2c C    12.0149   -4.9941
            4   C1a C    12.7252   -4.5858
            5   O7a O    11.3046   -3.7649
            6   C2a C    12.0149   -5.8149
            7   C1z C     9.8770   -2.9884
            8   C1y C     9.1606   -2.5837
            9   O2x O     9.8685   -2.1620
            10  C1x C    10.0877   -3.7860
            11  C1a C    10.5908   -2.5739
            12  C1x C     8.3337   -2.5844
            13  C1y C     9.8750   -4.5847
            14  C1y C     7.6157   -2.9917
            15  C1y C     9.1524   -4.9907
            16  C2y C     7.4111   -3.7699
            17  O7a O     6.9238   -2.4067
            18  C1y C     8.3344   -4.9864
            19  C2y C     9.3994   -5.7754
            20  C2x C     7.6205   -4.5722
            21  C1a C     6.5855   -3.7659
            22  O7x O     8.0723   -5.7640
            23  C7x C     8.7317   -6.2492
            24  C2a C    10.1830   -6.0382
            25  O7x O     8.7248   -7.0765
            26  C7a C     6.1194   -2.5878
            27  C2c C     5.5597   -1.9817
            28  O7a O     5.9197   -3.3380
            29  C2a C     5.8048   -1.1940
            30  C1a C     4.7549   -2.1634
BOND        32
            1     3   6 2
            2     1   2 1
            3     7   8 1
            4     7   9 1
            5     7  10 1
            6     7  11 1 #Up
            7     8  12 1
            8    10  13 1
            9    12  14 1
            10   13  15 1
            11   13   1 1 #Up
            12   14  16 1
            13   14  17 1 #Up
            14   15  18 1
            15   15  19 1
            16   16  20 2
            17   16  21 1
            18   18  22 1
            19   19  23 1
            20   19  24 2
            21   23  25 2
            22    8   9 1
            23   18  20 1
            24   22  23 1
            25   17  26 1
            26    3   4 1
            27   26  27 1
            28    2   5 2
            29   26  28 2
            30   27  29 2
            31    2   3 1
            32   27  30 1


entry: C09414
name: --- - Eriolangin
formula: C20H28O6
comment: Sesquiterpene lactones: Seco-eudesmanolide
kcf:
ATOM        26
            1   C1y C    17.4143  -13.5992
            2   C1y C    16.6971  -14.0096
            3   C1y C    17.4212  -12.7751
            4   C2y C    18.1902  -13.8579
            5   C2y C    15.9799  -13.5958
            6   O7a O    16.7353  -14.8406
            7   C1x C    16.7040  -12.3510
            8   O7x O    18.2040  -12.5234
            9   C7x C    18.6833  -13.1958
            10  C2a C    18.4454  -14.6510
            11  C2y C    15.9833  -12.7648
            12  C1c C    15.2661  -14.0061
            13  C7a C    16.2799  -15.5544
            14  O7x O    19.5109  -13.2027
            15  C1b C    15.2661  -12.3475
            16  C1b C    14.5454  -13.5958
            17  C1a C    15.2695  -14.8372
            18  C2c C    16.6971  -16.2717
            19  O7a O    15.4523  -15.5544
            20  O1a O    15.2592  -11.5199
            21  C1b C    14.5454  -12.7648
            22  C2b C    16.2833  -16.9855
            23  C1a C    17.5247  -16.2682
            24  C1b C    13.8316  -12.3475
            25  O1a O    13.1143  -12.7648
            26  C1a C    15.4583  -16.9841
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25    7  11 1
            26    8   9 1
            27   22  26 1


entry: C09415
name: --- - Daphnandrine
formula: C36H38N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        44
            1   C8y C     4.8128  -10.0129
            2   C8y C     5.4921  -10.4060
            3   C1y C     4.1266  -10.4060
            4   C8y C     4.8163   -9.2371
            5   O2x O     4.7059  -12.3026
            6   C8y C     6.1714  -10.0129
            7   C1x C     4.1232  -11.1853
            8   N1y N     3.4645  -10.0060
            9   C8x C     5.4921   -8.8405
            10  C1x C     4.1439   -8.8371
            11  C8y C     5.4025  -12.6578
            12  C8y C     6.1714   -9.2371
            13  O1a O     6.8473  -10.4060
            14  C8y C     2.7887  -11.1750
            15  C1x C     3.4818   -9.2371
            16  C1a C     2.7887  -10.3888
            17  C8y C     6.0576  -12.2336
            18  C8x C     5.4370  -13.4405
            19  O2a O     6.8473   -8.8405
            20  C8x C     3.4611  -11.5750
            21  C8x C     2.1094  -11.5681
            22  C8x C     6.7577  -12.5922
            23  O2a O     6.0197  -11.4474
            24  C8y C     6.1370  -13.7922
            25  C1a C     7.5197   -9.2302
            26  C8x C     3.4611  -12.3509
            27  C8x C     2.1059  -12.3474
            28  C8y C     6.7956  -13.3647
            29  C1a C     6.6749  -11.0267
            30  C1y C     6.1783  -14.5750
            31  C8y C     2.7818  -12.7405
            32  C1x C     7.4887  -13.7129
            33  C1x C     5.5197  -15.0026
            34  N1x N     6.8749  -14.9233
            35  O2x O     2.7818  -13.5060
            36  C1x C     7.5197  -14.4922
            37  C8y C     4.8266  -14.6474
            38  C8y C     4.1266  -13.4922
            39  C8x C     4.8128  -13.8647
            40  C8x C     4.1611  -15.0543
            41  C8y C     3.4611  -13.8991
            42  C8x C     3.4783  -14.6784
            43  O2a O     2.6783  -13.8922
            44  C1a C     2.6783  -14.6681
BOND        50
            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 1
            17   11  18 2
            18   12  19 1
            19   14  20 2
            20   14  21 1
            21   17  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   26  31 2
            31   28  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   35  38 1
            38   37  39 2
            39   37  40 1
            40   38  41 2
            41   40  42 2
            42   41  43 1
            43   43  44 1
            44    9  12 2
            45   10  15 1
            46   24  28 2
            47   27  31 1
            48   34  36 1
            49   38  39 1
            50   41  42 1


entry: C09416
name: --- - Eupachlorin
formula: C20H25ClO7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        28
            1   C1z C     2.3358  -11.7653
            2   C1y C     2.8413  -12.4249
            3   C1y C     2.5352  -10.9619
            4   C2y C     1.5153  -11.8281
            5   O1a O     1.8763  -12.4495
            6   C1y C     3.6791  -12.4358
            7   O7x O     2.5750  -13.2169
            8   C1z C     3.2905  -10.6113
            9   C1y C     1.8292  -10.5291
            10  C2x C     1.2002  -11.0632
            11  C1a C     1.0816  -12.5294
            12  C1y C     4.2037  -11.7909
            13  C2y C     3.9283  -13.2314
            14  C7x C     3.2476  -13.7186
            15  C1x C     4.0329  -10.9771
            16  O1a O     3.1265   -9.7937
            17  O1a O     1.7683   -9.7057
            18  O7a O     4.9019  -12.1586
            19  C2a C     4.7098  -13.4948
            20  O7x O     3.2386  -14.5411
            21  C7a C     5.6116  -11.7378
            22  C2c C     6.3260  -12.1377
            23  O7a O     5.6002  -10.9138
            24  C1b C     3.6959   -9.8917
            25  X   Cl    4.5209   -9.8830
            26  C1a C     7.0349  -11.7157
            27  C2b C     6.3369  -12.9626
            28  C1a C     5.6280  -13.3846
BOND        30
            1     4  10 2
            2     4  11 1
            3     6  12 1
            4     6  13 1
            5     7  14 1
            6     8  15 1
            7     8  16 1 #Down
            8     9  17 1 #Up
            9    12  18 1 #Up
            10   13  19 2
            11   14  20 2
            12   18  21 1
            13   21  22 1
            14   21  23 2
            15    9  10 1
            16   12  15 1
            17   13  14 1
            18    1   2 1
            19    8  24 1 #Up
            20    1   3 1
            21   24  25 1
            22    1   4 1
            23    1   5 1 #Down
            24    2   6 1
            25    2   7 1
            26   22  26 1
            27    3   8 1
            28   22  27 2
            29    3   9 1
            30   27  28 1


entry: C09417
name: --- - Eupachlorin acetate
formula: C22H27ClO8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        31
            1   C1z C     2.5213  -12.1339
            2   C1y C     3.0431  -12.7694
            3   C1y C     2.6980  -11.3358
            4   C2y C     1.7028  -12.2125
            5   O1a O     2.1062  -12.8350
            6   C1y C     3.8633  -12.7636
            7   O7x O     2.7989  -13.5538
            8   C1z C     3.4310  -10.9687
            9   C1y C     1.9879  -10.9218
            10  C2x C     1.3799  -11.4652
            11  C1a C     1.2906  -12.9154
            12  C1y C     4.3680  -12.1101
            13  C2y C     4.1241  -13.5426
            14  C7x C     3.4667  -14.0292
            15  C1x C     4.1737  -11.3123
            16  C1b C     3.9768  -10.1863
            17  O1a O     3.2150  -10.1741
            18  O7a O     1.9099  -10.1093
            19  O7a O     5.2148  -12.3736
            20  C2a C     4.9024  -13.7833
            21  O7x O     3.4744  -14.8464
            22  X   Cl    4.7590  -10.1857
            23  C7a C     1.0967  -10.1033
            24  C1a C     0.6892   -9.3986
            25  O7a O     0.6828  -10.8092
            26  C7a C     6.0062  -11.9209
            27  C2c C     6.7123  -12.3292
            28  O7a O     6.0062  -11.1042
            29  C1a C     7.4270  -11.9171
            30  C2b C     6.7117  -13.1542
            31  C1a C     5.9970  -13.5662
BOND        33
            1     3   9 1
            2     4  10 2
            3     4  11 1
            4     6  12 1
            5     6  13 1
            6     7  14 1
            7     8  15 1
            8     8  16 1 #Up
            9     8  17 1 #Down
            10    9  18 1 #Up
            11   12  19 1 #Up
            12   13  20 2
            13   14  21 2
            14   16  22 1
            15   18  23 1
            16   23  24 1
            17   23  25 2
            18    9  10 1
            19   12  15 1
            20   13  14 1
            21   19  26 1
            22    1   2 1
            23   26  27 1
            24    1   3 1
            25    1   4 1
            26    1   5 1 #Down
            27    2   6 1
            28   26  28 2
            29   27  29 1
            30    2   7 1
            31   27  30 2
            32    3   8 1
            33   30  31 1


entry: C09418
name: --- - Daphnoline
formula: C35H36N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        43
            1   C8y C     4.8145  -10.0167
            2   C8y C     5.4939  -10.4098
            3   C1y C     4.1283  -10.4064
            4   C8y C     4.8180   -9.2374
            5   O2x O     4.7042  -12.3064
            6   C8y C     6.1732  -10.0167
            7   C1x C     4.1214  -11.1857
            8   N1y N     3.4628  -10.0098
            9   C8x C     5.4939   -8.8408
            10  C1x C     4.1456   -8.8374
            11  C8y C     5.4008  -12.6615
            12  C8y C     6.1732   -9.2374
            13  O1a O     6.8490  -10.4098
            14  C8y C     2.7870  -11.1753
            15  C1x C     3.4801   -9.2374
            16  C1a C     2.7870  -10.3926
            17  C8y C     6.0559  -12.2339
            18  C8x C     5.4387  -13.4408
            19  O2a O     6.8490   -8.8408
            20  C8x C     3.4594  -11.5753
            21  C8x C     2.1076  -11.5684
            22  C8x C     6.7559  -12.5926
            23  O2a O     6.0180  -11.4477
            24  C8y C     6.1387  -13.7926
            25  C1a C     7.5214   -9.2305
            26  C8x C     3.4594  -12.3546
            27  C8x C     2.1042  -12.3512
            28  C8y C     6.7939  -13.3684
            29  C1a C     6.6732  -11.0305
            30  C1y C     6.1801  -14.5753
            31  C8y C     2.7801  -12.7408
            32  C1x C     7.4904  -13.7167
            33  C1x C     5.5214  -15.0064
            34  N1x N     6.8732  -14.9270
            35  O2x O     2.7801  -13.5064
            36  C1x C     7.5214  -14.4926
            37  C8y C     4.8283  -14.6512
            38  C8y C     4.1283  -13.4926
            39  C8x C     4.8145  -13.8650
            40  C8x C     4.1628  -15.0581
            41  C8y C     3.4594  -13.8995
            42  C8x C     3.4766  -14.6822
            43  O1a O     2.6766  -13.8960
BOND        49
            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 1
            17   11  18 2
            18   12  19 1
            19   14  20 2
            20   14  21 1
            21   17  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   26  31 2
            31   28  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   35  38 1
            38   37  39 2
            39   37  40 1
            40   38  41 2
            41   40  42 2
            42   41  43 1
            43    9  12 2
            44   10  15 1
            45   24  28 2
            46   27  31 1
            47   34  36 1
            48   38  39 1
            49   41  42 1


entry: C09419
name: --- - Dauricine
formula: C38H44N2O6
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        46
            1   C8y C    19.0279  -16.9085
            2   C1y C    19.0693  -17.7120
            3   C8y C    19.7003  -16.4706
            4   C8x C    18.3072  -16.5430
            5   C1b C    18.3900  -18.1499
            6   N1y N    19.7865  -18.0706
            7   C8x C    19.6624  -15.6706
            8   C1x C    20.4176  -16.8257
            9   C8y C    18.2658  -15.7395
            10  C8y C    17.6796  -17.7844
            11  C1x C    20.4520  -17.6258
            12  C1a C    19.7796  -18.8671
            13  C8y C    18.9417  -15.2982
            14  O2a O    17.5555  -15.3740
            15  C8x C    17.6658  -16.9809
            16  C8x C    16.9969  -18.2051
            17  O2a O    18.9072  -14.4913
            18  C8y C    16.9624  -16.5947
            19  C8x C    16.2900  -17.8189
            20  C1a C    19.5831  -14.0602
            21  O2a O    15.5727  -16.6120
            22  C8y C    16.2727  -17.0154
            23  C8y C    15.5727  -15.8223
            24  O1a O    15.4693  -17.0085
            25  C8x C    16.2727  -15.4223
            26  C8x C    14.8762  -15.4189
            27  C8x C    16.2727  -14.6189
            28  C8x C    14.8796  -14.6120
            29  C8y C    15.5796  -14.2120
            30  C1b C    16.9555  -14.2223
            31  C1y C    16.9589  -13.4223
            32  C8y C    17.6658  -13.0189
            33  N1y N    16.2762  -13.0120
            34  C8y C    17.6693  -12.2154
            35  C8x C    18.3624  -13.4223
            36  C1x C    16.2934  -12.2154
            37  C1a C    15.5796  -13.4016
            38  C8x C    18.3624  -11.8120
            39  C1x C    16.9796  -11.8085
            40  C8y C    19.0624  -13.0189
            41  C8y C    19.0624  -12.2154
            42  O2a O    19.7589  -13.4223
            43  O2a O    19.7589  -11.8120
            44  C1a C    20.4486  -13.0189
            45  C1a C    20.4520  -12.2085
            46  C1a C    17.5156  -14.5499
BOND        51
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 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   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33   32  34 2
            34   32  35 1
            35   33  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   35  40 2
            40   38  41 2
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45    8  11 1
            46    9  13 1
            47   19  22 1
            48   28  29 1
            49   36  39 1
            50   40  41 1
            51   14  46 1


entry: C09420
name: --- - Emetamine
formula: C29H36N2O4
comment: Isoquinoline Alkaloids: Emetine
kcf:
ATOM        35
            1   C1y C     5.4276   -9.7641
            2   C8y C     4.7138   -9.3538
            3   N1y N     6.1483   -9.3607
            4   C1x C     5.4207  -10.5917
            5   C8y C     4.7172   -8.5262
            6   C8x C     4.0034   -9.7676
            7   C1x C     6.8586   -9.7779
            8   C1x C     6.1517   -8.5331
            9   C1y C     6.1345  -11.0089
            10  C8x C     4.0034   -8.1089
            11  C1x C     5.4345   -8.1124
            12  C8y C     3.2828   -9.3538
            13  C1y C     6.8517  -10.6055
            14  C1b C     6.1276  -11.8400
            15  C8y C     3.2828   -8.5262
            16  O2a O     2.5655   -9.7676
            17  C1b C     7.5655  -11.0158
            18  C8y C     5.4069  -12.2469
            19  O2a O     2.5655   -8.1089
            20  C1a C     1.8448   -9.3538
            21  C1a C     8.2828  -10.5951
            22  C8y C     5.3931  -13.0745
            23  N5x N     4.7000  -11.8227
            24  C1a C     1.8483   -8.5227
            25  C8y C     4.6724  -13.4745
            26  C8x C     6.1000  -13.5055
            27  C8x C     3.9724  -12.2227
            28  C8x C     4.6483  -14.2986
            29  C8x C     3.9655  -13.0503
            30  C8y C     6.0793  -14.3331
            31  C8y C     5.3552  -14.7262
            32  O2a O     6.7931  -14.7538
            33  O2a O     5.3517  -15.5538
            34  C1a C     6.7759  -15.5814
            35  C1a C     6.0655  -15.9676
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    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   33  35 1
            35    8  11 1
            36    9  13 1
            37   12  15 1
            38   27  29 2
            39   30  31 1


entry: C09421
name: --- - Emetine
formula: C29H40N2O4
comment: Isoquinoline Alkaloids: Emetine
kcf:
ATOM        35
            1   C1y C    22.4144  -13.1624
            2   C8y C    21.2065  -12.4681
            3   N1y N    23.6339  -12.4798
            4   C1x C    22.4027  -14.5629
            5   C8y C    21.2123  -11.0677
            6   C8x C    20.0044  -13.1683
            7   C1x C    24.8359  -13.1858
            8   C1x C    23.6397  -11.0794
            9   C1y C    23.6106  -15.2688
            10  C8x C    20.0044  -10.3616
            11  C1x C    22.4260  -10.3675
            12  C8y C    18.7850  -12.4681
            13  C1y C    24.8242  -14.5862
            14  C1b C    23.5989  -16.6752
            15  C8y C    18.7850  -11.0677
            16  O2a O    17.5712  -13.1683
            17  C1b C    26.0320  -15.2805
            18  C1y C    22.3793  -17.3637
            19  O2a O    17.5712  -10.3616
            20  C1a C    16.3517  -12.4681
            21  C1a C    27.2458  -14.5686
            22  C8y C    22.3560  -18.7642
            23  N1x N    21.1832  -16.6459
            24  C1a C    16.3576  -11.0618
            25  C8y C    21.1365  -19.4410
            26  C8x C    23.5522  -19.4935
            27  C1x C    19.9519  -17.3228
            28  C8x C    21.0957  -20.8355
            29  C1x C    19.9403  -18.7232
            30  C8y C    23.5172  -20.8939
            31  C8y C    22.2919  -21.5591
            32  O2a O    24.7250  -21.6058
            33  O2a O    22.2859  -22.9595
            34  C1a C    21.0518  -23.6673
            35  C1a C    25.9260  -20.9363
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    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 1
            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    8  11 1
            34    9  13 1
            35   12  15 1
            36   27  29 1
            37   30  31 1
            38   33  34 1
            39   32  35 1


entry: C09422
name: --- - Erysonine
formula: C17H19NO3
comment: Isoquinoline Alkaloids: Erythrina
kcf:
ATOM        21
            1   C1z C    10.0906  -14.0415
            2   C8y C    10.6975  -14.8967
            3   N1y N    10.6975  -13.5208
            4   C2y C     9.4113  -13.6277
            5   C1x C     9.3975  -15.0001
            6   C8y C    11.5010  -14.8967
            7   C8x C    10.2975  -15.5932
            8   C1x C    10.3872  -12.7863
            9   C1x C    11.4906  -13.5174
            10  C2x C     9.5906  -12.8553
            11  C2x C     8.6148  -13.6242
            12  C1y C     8.6044  -15.0036
            13  C1x C    11.8941  -14.2070
            14  C8x C    11.9044  -15.5932
            15  C8y C    10.6975  -16.2863
            16  C2x C     8.2113  -14.3105
            17  O1a O     8.2044  -15.6932
            18  C8y C    11.5010  -16.2898
            19  O2a O    10.3010  -16.9760
            20  O1a O    11.9115  -17.0055
            21  C1a C     9.4760  -16.9776
BOND        24
            1     1   3 1 #Up
            2     1   4 1
            3     1   5 1
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 2
            9     4  11 1
            10    5  12 1
            11    6  13 1
            12    6  14 1
            13    7  15 2
            14   11  16 2
            15   12  17 1 #Up
            16   14  18 2
            17   15  19 1
            18    8  10 1
            19    9  13 1
            20   12  16 1
            21   15  18 1
            22   18  20 1
            23    1   2 1 #Down
            24   19  21 1


entry: C09423
name: --- - Erysotrine
formula: C19H23NO3
comment: Isoquinoline Alkaloids: Erythrina
kcf:
ATOM        23
            1   C1z C    17.0489  -13.6290
            2   C8y C    17.6558  -14.4842
            3   N1y N    17.6558  -13.1083
            4   C2y C    16.3696  -13.2152
            5   C1x C    16.3558  -14.5876
            6   C8y C    18.4593  -14.4842
            7   C8x C    17.2558  -15.1807
            8   C1x C    17.3455  -12.3738
            9   C1x C    18.4489  -13.1049
            10  C2x C    16.5489  -12.4428
            11  C2x C    15.5731  -13.2117
            12  C1y C    15.5627  -14.5911
            13  C1x C    18.8524  -13.7945
            14  C8x C    18.8627  -15.1807
            15  C8y C    17.6558  -15.8738
            16  C2x C    15.1696  -13.8980
            17  O2a O    15.1627  -15.2807
            18  C8y C    18.4593  -15.8773
            19  O2a O    17.2593  -16.5635
            20  O2a O    18.8698  -16.5930
            21  C1a C    16.4343  -16.5651
            22  C1a C    14.3377  -15.2790
            23  C1a C    19.6948  -16.5953
BOND        26
            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 2
            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   18  20 1
            22    1   2 1 #Down
            23   19  21 1
            24   17  22 1
            25    1   3 1 #Up
            26   20  23 1


entry: C09424
name: --- - Erythratidine
formula: C19H25NO4
comment: Isoquinoline Alkaloids: Erythrina
kcf:
ATOM        24
            1   C1z C     8.3906  -13.6540
            2   C8y C     8.9975  -14.5092
            3   N1y N     8.9975  -13.1333
            4   C2y C     7.7113  -13.2402
            5   C1x C     7.6975  -14.6126
            6   C8y C     9.8010  -14.5092
            7   C8x C     8.5975  -15.2057
            8   C1x C     8.6872  -12.3988
            9   C1x C     9.7906  -13.1299
            10  C1x C     7.8906  -12.4678
            11  C2x C     6.9148  -13.2367
            12  C1y C     6.9044  -14.6161
            13  C1x C    10.1941  -13.8195
            14  C8x C    10.2044  -15.2057
            15  C8y C     8.9975  -15.8988
            16  C1y C     6.5113  -13.9230
            17  O2a O     6.5044  -15.3057
            18  C8y C     9.8010  -15.9023
            19  O2a O     8.6010  -16.5885
            20  O2a O    10.2115  -16.6180
            21  C1a C     7.7760  -16.5901
            22  C1a C     5.6794  -15.3040
            23  C1a C    11.0365  -16.6203
            24  O1a O     5.6833  -13.9208
BOND        27
            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 2
            9     5  12 1
            10    6  13 1
            11    6  14 1
            12    7  15 2
            13   11  16 1
            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   18  20 1
            22    1   2 1 #Down
            23   19  21 1
            24   17  22 1
            25    1   3 1 #Up
            26   20  23 1
            27   16  24 1 #Up


entry: C09425
name: --- - Eupachloroxin
formula: C20H25ClO8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        29
            1   C1z C     2.3536  -11.7780
            2   C1z C     1.5380  -11.8533
            3   C1y C     2.5309  -10.9751
            4   C1y C     2.8789  -12.4177
            5   O1a O     1.9526  -12.4873
            6   C1y C     1.2174  -11.1056
            7   O2x O     0.7290  -11.7592
            8   C1a C     0.9661  -12.4297
            9   C1y C     1.8209  -10.5603
            10  C1z C     3.2727  -10.6079
            11  C1y C     3.7042  -12.4107
            12  O7x O     2.6283  -13.2039
            13  O1a O     1.7451   -9.7461
            14  C1x C     4.0196  -10.9548
            15  C1b C     3.9545   -9.8229
            16  O1a O     3.2485   -9.7851
            17  C1y C     4.2110  -11.7593
            18  C2y C     3.9634  -13.1916
            19  C7x C     3.3034  -13.6823
            20  X   Cl    4.7031   -9.8241
            21  O7a O     5.0696  -12.2177
            22  C2a C     4.7436  -13.4389
            23  O7x O     3.3107  -14.4998
            24  C7a C     5.7770  -11.8083
            25  C2c C     6.4831  -12.2167
            26  O7a O     5.7770  -10.9917
            27  C1a C     7.1979  -11.8048
            28  C2b C     6.4825  -13.0417
            29  C1a C     5.7677  -13.4536
BOND        32
            1     3   9 1
            2     3  10 1
            3     4  11 1
            4     4  12 1
            5     9  13 1 #Up
            6    10  14 1
            7    10  15 1 #Up
            8    10  16 1 #Down
            9    11  17 1
            10   11  18 1
            11   12  19 1
            12   15  20 1
            13   17  21 1 #Up
            14   18  22 2
            15   19  23 2
            16    6   7 1
            17    6   9 1
            18   14  17 1
            19   18  19 1
            20   21  24 1
            21    1   2 1
            22   24  25 1
            23    1   3 1
            24    1   4 1
            25    1   5 1 #Down
            26    2   6 1
            27   24  26 2
            28   25  27 1
            29    2   7 1
            30   25  28 2
            31    2   8 1 #Up
            32   28  29 1


entry: C09426
formula: C20H21NO4
comment: Isoquinoline Alkaloids
name:
--- 
- Eschscholtzidine
- (5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl- benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine

kcf:
ATOM        25
            1   C8y C    17.2149  -14.9186
            2   C1y C    16.6569  -14.3462
            3   C8y C    17.2045  -15.7241
            4   C8x C    17.9134  -14.5255
            5   N1y N    15.7387  -15.0076
            6   C1x C    15.8583  -14.3359
            7   C1x C    16.6369  -16.2745
            8   C8x C    17.8927  -16.1262
            9   C8y C    18.6015  -14.9276
            10  C1y C    15.8307  -16.2641
            11  C1a C    16.4075  -15.3509
            12  C8y C    15.2901  -14.8980
            13  C8y C    18.5912  -15.7379
            14  O2a O    19.2830  -14.5359
            15  C8y C    15.2763  -15.6966
            16  C8x C    14.6019  -14.4773
            17  O2a O    19.2726  -16.1331
            18  C1a C    19.9719  -14.9276
            19  C8x C    14.5709  -16.0814
            20  C1a C    19.9650  -15.7310
            21  C8y C    13.8825  -15.6724
            22  C8y C    13.8983  -14.8705
            23  O2x O    13.1407  -14.6064
            24  C1x C    12.6543  -15.2452
            25  O2x O    13.1153  -15.9023
BOND        29
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5    10   5 1 #Down
            6     5  11 1
            7     6  12 1
            8     8  13 2
            9     9  14 1
            10   10  15 1
            11   12  16 1
            12   13  17 1
            13   14  18 1
            14   15  19 1
            15   16  22 2
            16   17  20 1
            17   19  21 2
            18    7  10 1
            19    9  13 1
            20   12  15 2
            21    1   2 1
            22    1   3 2
            23    1   4 1
            24    2   5 1 #Down
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  21 1


entry: C09427
name: --- - Eupacunin
formula: C22H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        29
            1   O7a O    12.9734   -6.1066
            2   C7a C    13.7129   -5.6233
            3   C2c C    14.4232   -6.0316
            4   C1a C    15.1335   -5.6233
            5   O7a O    13.7129   -4.8024
            6   C2b C    14.4232   -6.8524
            7   C2y C    12.2853   -4.0259
            8   C1y C    11.5689   -3.6212
            9   C2x C    12.4960   -4.8235
            10  C1a C    12.9991   -3.6114
            11  C1x C    10.7420   -3.6219
            12  C1y C    12.2833   -5.6222
            13  C1y C    10.0240   -4.0292
            14  C1y C    11.5607   -6.0282
            15  C2y C     9.8194   -4.8074
            16  O7a O     9.3321   -3.4442
            17  C1y C    10.7427   -6.0239
            18  C2y C    11.8077   -6.8129
            19  C2x C    10.0288   -5.6097
            20  C1a C     8.9938   -4.8034
            21  O7x O    10.4806   -6.8015
            22  C7x C    11.1400   -7.2867
            23  C2a C    12.5913   -7.0757
            24  O7x O    11.1331   -8.1140
            25  C7a C     8.5277   -3.6253
            26  C1a C     7.9680   -3.0192
            27  O7a O     8.3280   -4.3755
            28  O1a O    11.7784   -2.8232
            29  C1a C    13.7088   -7.2649
BOND        30
            1     1   2 1
            2     7   8 1
            3     7   9 2
            4     7  10 1
            5     8  11 1
            6     9  12 1
            7    11  13 1
            8    12  14 1
            9    12   1 1 #Up
            10   13  15 1
            11   13  16 1 #Up
            12   14  17 1
            13   14  18 1
            14   15  19 2
            15   15  20 1
            16   17  21 1
            17   18  22 1
            18   18  23 2
            19   22  24 2
            20   17  19 1
            21   21  22 1
            22   16  25 1
            23    3   4 1
            24   25  26 1
            25    2   5 2
            26   25  27 2
            27    2   3 1
            28    8  28 1 #Down
            29    3   6 2
            30    6  29 1


entry: C09428
name: --- - Eupacunolin
formula: C22H28O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   O7a O    12.4567   -7.7233
            2   C7a C    13.1962   -7.2400
            3   C2c C    13.9065   -7.6483
            4   C1a C    14.6168   -7.2400
            5   O7a O    13.1962   -6.4191
            6   C2b C    13.9065   -8.4691
            7   C2y C    11.7686   -5.6426
            8   C1y C    11.0522   -5.2379
            9   C2x C    11.9793   -6.4402
            10  C1a C    12.4824   -5.2281
            11  C1x C    10.2253   -5.2386
            12  C1y C    11.7666   -7.2389
            13  C1y C     9.5073   -5.6459
            14  C1y C    11.0440   -7.6449
            15  C2y C     9.3027   -6.4241
            16  O7a O     8.8154   -5.0609
            17  C1y C    10.2260   -7.6406
            18  C2y C    11.2910   -8.4296
            19  C2x C     9.5121   -7.2264
            20  C1b C     8.4771   -6.4201
            21  O7x O     9.9639   -8.4182
            22  C7x C    10.6233   -8.9034
            23  C2a C    12.0746   -8.6924
            24  O7x O    10.6164   -9.7307
            25  C7a C     8.0110   -5.2420
            26  C1a C     7.4513   -4.6359
            27  O7a O     7.8113   -5.9922
            28  O1a O    11.2617   -4.4399
            29  C1a C    13.1921   -8.8816
            30  O1a O     8.0612   -7.1325
BOND        31
            1     1   2 1
            2     7   8 1
            3     7   9 2
            4     7  10 1
            5     8  11 1
            6     9  12 1
            7    11  13 1
            8    12  14 1
            9    12   1 1 #Up
            10   13  15 1
            11   13  16 1 #Up
            12   14  17 1
            13   14  18 1
            14   15  19 2
            15   15  20 1
            16   17  21 1
            17   18  22 1
            18   18  23 2
            19   22  24 2
            20   17  19 1
            21   21  22 1
            22   16  25 1
            23    3   4 1
            24   25  26 1
            25    2   5 2
            26   25  27 2
            27    2   3 1
            28    8  28 1 #Down
            29    3   6 2
            30    6  29 1
            31   20  30 1


entry: C09429
name: --- - Eupacunoxin
formula: C22H28O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   O7a O     7.4076   -6.0087
            2   C1y C     9.6657   -8.6050
            3   C1y C    10.3846   -8.1812
            4   C1y C     8.8443   -8.6102
            5   C2y C     9.9276   -9.3848
            6   O7a O    11.1455   -8.6210
            7   C2x C    10.5763   -7.3798
            8   C2x C     8.1227   -8.2057
            9   O7x O     8.5965   -9.3987
            10  C7x C     9.2649   -9.8713
            11  C2a C    10.7143   -9.6257
            12  C2y C    10.3546   -6.5863
            13  C2y C     7.9022   -7.4074
            14  O7x O     9.2737  -10.6987
            15  C1y C     9.6245   -6.1923
            16  C1a C    10.9929   -6.0731
            17  C1y C     8.0915   -6.6356
            18  C1a C     7.0784   -7.4222
            19  C1x C     8.8014   -6.2147
            20  O1a O     9.8204   -5.3910
            21  C7a C    11.8024   -8.2033
            22  C1z C    12.5150   -8.6214
            23  O7a O    11.8033   -7.3798
            24  C1y C    13.3426   -8.6223
            25  O2x O    12.9304   -7.9088
            26  C1a C    12.5148   -9.4482
            27  C1a C    14.0561   -8.2025
            28  C7a C     6.6073   -6.2226
            29  C1a C     6.0219   -5.6361
            30  O7a O     6.3675   -7.0161
BOND        32
            1     4   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 2
            5     7  12 2
            6     8  13 2
            7    10  14 2
            8    12  15 1
            9    12  16 1
            10   13  17 1
            11   13  18 1
            12   15  19 1
            13   15  20 1 #Down
            14   17   1 1 #Up
            15    9  10 1
            16   17  19 1
            17    2   3 1
            18    2   4 1
            19    2   5 1
            20    6  21 1
            21   22  21 1 #Down
            22   21  23 2
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1 #Down
            27   24  25 1
            28    1  28 1
            29    3   6 1 #Up
            30   28  29 1
            31    3   7 1
            32   28  30 2


entry: C09430
name: --- - Fagaridine
formula: C20H16NO4
comment: Isoquinoline Alkaloids: Benzophenanthridine
kcf:
ATOM        25
            1   C8y C     0.2621   -0.0345
            2   C8y C    -0.4552    0.3931
            3   C8y C     0.9897    0.3759
            4   N5y N     0.2586   -0.8655 #+
            5   C8y C    -1.1759   -0.0172
            6   C8x C    -0.4448    1.2241
            7   C8y C     0.9966    1.2034
            8   C8x C     1.6931   -0.0483
            9   C8x C    -0.4690   -1.2690
            10  C1a C     0.9793   -1.2759
            11  C8y C    -1.1897   -0.8483
            12  C8x C    -1.8931    0.4034
            13  C8x C     0.2793    1.6241
            14  C8x C     1.7138    1.6069
            15  C8y C     2.4103    0.3621
            16  C8y C    -1.9035   -1.2655
            17  C8x C    -2.6172   -0.0138
            18  C8y C     2.4207    1.1897
            19  O2x O     3.1897    0.0862
            20  C8y C    -2.6241   -0.8448
            21  O1a O    -1.9103   -2.0931
            22  O2x O     3.2103    1.4241
            23  C1x C     3.6862    0.7483
            24  O2a O    -3.3483   -1.2448
            25  C1a C    -4.0586   -0.8241
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15   11  16 1
            16   12  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   24  25 1
            25    7  13 1
            26    9  11 1
            27   15  18 1
            28   17  20 1
            29   22  23 1


entry: C09431
name: --- - Eupaformonin
formula: C17H22O5
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        22
            1   C1y C     6.0648  -12.4024
            2   C1y C     5.2793  -12.6127
            3   C1y C     6.4883  -11.7073
            4   C2y C     6.5047  -13.0845
            5   C2x C     4.2470  -12.2755
            6   O7x O     5.2421  -13.4217
            7   O1a O     7.2695  -11.9246
            8   C1x C     6.4917  -10.8949
            9   C7x C     5.9992  -13.7106
            10  C2a C     7.3546  -13.0967
            11  C2y C     3.6719  -11.7004
            12  C2y C     5.7820  -10.4819
            13  O7x O     6.2089  -14.4954
            14  C1y C     3.6719  -10.8880
            15  C1a C     2.9215  -12.0066
            16  C2x C     5.0801  -10.8880
            17  C1a C     5.7855   -9.6695
            18  C1x C     4.3815  -10.4784
            19  O7a O     2.9573  -10.4493
            20  C7a C     2.2678  -10.8777
            21  C1a C     1.5685  -10.4715
            22  O7a O     2.2643  -11.6901
BOND        23
            1     2   5 1
            2     2   6 1
            3     3   7 1 #Up
            4     3   8 1
            5     4   9 1
            6     4  10 2
            7     5  11 2
            8     8  12 1
            9     9  13 2
            10   11  14 1
            11   11  15 1
            12   12  16 2
            13   12  17 1
            14   14  18 1
            15    6   9 1
            16   16  18 1
            17   14  19 1 #Down
            18    1   2 1
            19    1   3 1
            20    1   4 1
            21   19  20 1
            22   20  21 1
            23   20  22 2


entry: C09432
name: --- - Eupaformosanin
formula: C22H28O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            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     1.8073  -10.4326
            23  C7a C     1.1095  -10.8652
            24  C1a C     0.4060  -10.4548
            25  O7a O     1.1060  -11.6859
            26  C1b C     8.2892  -11.5040
            27  O1a O     9.0039  -11.9160
            28  C2b C     7.5758  -12.7419
            29  C1b C     8.2907  -13.1537
            30  O1a O     9.0047  -12.7405
BOND        31
            1     4  10 2
            2     5  11 2
            3     7  12 1
            4     8  13 1
            5     9  14 2
            6    11  15 1
            7    11  16 1
            8    12  17 1
            9    12  18 2
            10   13  19 2
            11   13  20 1
            12   15  21 1
            13    6   9 1
            14   19  21 1
            15   15  22 1 #Down
            16    1   2 1
            17    1   3 1
            18    1   4 1
            19   22  23 1
            20   23  24 1
            21   23  25 2
            22    2   5 1
            23   17  26 1
            24    2   6 1
            25   26  27 1
            26    3   7 1 #Up
            27   17  28 2
            28    3   8 1
            29   28  29 1
            30    4   9 1
            31   29  30 1


entry: C09433
name: --- - Eupahyssopin
formula: C20H26O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        27
            1   C1y C     4.9482  -12.3983
            2   C1y C     4.1751  -12.6044
            3   C1y C     5.3674  -11.7073
            4   C2y C     5.3880  -13.0678
            5   C1y C     3.1512  -12.2672
            6   O7x O     4.1337  -13.4051
            7   O7a O     6.1445  -11.9204
            8   C1x C     5.3708  -10.9033
            9   C7x C     4.8867  -13.6898
            10  C2a C     6.1921  -13.1092
            11  C7a C     6.8348  -11.5184
            12  C2y C     4.6737  -10.4944
            13  O7x O     5.0964  -14.4704
            14  C1x C     2.5844  -10.8964
            15  O2x O     2.1590  -12.3816
            16  C2c C     7.5292  -11.9169
            17  O7a O     6.8314  -10.7109
            18  C2x C     3.9759  -10.8964
            19  C1a C     4.6772   -9.6904
            20  C1x C     3.2815  -10.4909
            21  C1a C     8.2264  -11.5118
            22  C2b C     7.5302  -12.7253
            23  C1b C     8.2286  -13.1285
            24  O1a O     8.9300  -12.7234
            25  C1z C     2.5867  -11.7006
            26  C1b C     1.7528  -11.2370
            27  O1a O     1.0118  -11.7257
BOND        29
            1     4   9 1
            2     4  10 2
            3     7  11 1
            4     8  12 1
            5     9  13 2
            6    25  14 1
            7    25  15 1
            8    11  16 1
            9    11  17 2
            10   12  18 2
            11   12  19 1
            12   14  20 1
            13    6   9 1
            14   18  20 1
            15   16  21 1
            16    1   2 1
            17   16  22 2
            18    1   3 1
            19   22  23 1
            20    1   4 1
            21   23  24 1
            22    2   5 1
            23    2   6 1
            24    5  25 1
            25    5  15 1
            26    3   7 1 #Up
            27   25  26 1 #Up
            28    3   8 1
            29   26  27 1


entry: C09434
name: --- - Euparotin
formula: C20H24O7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        27
            1   O7a O     4.8125  -12.1916
            2   C7a C     5.6853  -11.7417
            3   C2c C     6.3914  -12.1500
            4   O7a O     5.6853  -10.9250
            5   C1z C     3.1368  -10.6129
            6   C1y C     2.4043  -10.9749
            7   C1x C     3.8747  -10.9549
            8   C1x C     3.1384   -9.8003
            9   O2x O     3.8472  -10.2052
            10  C1z C     2.2262  -11.7670
            11  C1y C     1.6989  -10.5642
            12  C1y C     4.0646  -11.7529
            13  C1y C     2.7405  -12.4072
            14  C2y C     1.4135  -11.8534
            15  O1a O     1.8082  -12.4724
            16  C2x C     1.0839  -11.1066
            17  O1a O     1.6172   -9.7502
            18  C1y C     3.5611  -12.4018
            19  O7x O     2.4944  -13.1927
            20  C1a C     1.0074  -12.5617
            21  C2y C     3.8236  -13.1810
            22  C7x C     3.1626  -13.6658
            23  C2a C     4.6055  -13.4223
            24  O7x O     3.1699  -14.4835
            25  C1a C     7.1062  -11.7380
            26  C2b C     6.3909  -12.9750
            27  C1a C     5.6761  -13.3870
BOND        30
            1     5   7 1
            2     5   8 1 #Up
            3     5   9 1 #Down
            4     6  10 1
            5     6  11 1
            6     7  12 1
            7    10  13 1
            8    10  14 1
            9    10  15 1 #Down
            10   11  16 1
            11   11  17 1 #Up
            12   12  18 1
            13   13  19 1
            14   14  20 1
            15   18  21 1
            16   19  22 1
            17   21  23 2
            18   22  24 2
            19    8   9 1
            20   13  18 1
            21   14  16 2
            22   21  22 1
            23   12   1 1 #Up
            24    2   4 2
            25    2   3 1
            26    3  25 1
            27    1   2 1
            28    3  26 2
            29    5   6 1
            30   26  27 1


entry: C09435
name: --- - Euparotin acetate
formula: C22H26O8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        30
            1   C1z C     3.4803  -10.9813
            2   C1y C     2.7378  -11.3420
            3   C1x C     4.2252  -11.3356
            4   C1x C     3.4914  -10.1576
            5   O2x O     4.2029  -10.5804
            6   C1z C     2.5524  -12.1408
            7   C1y C     2.0281  -10.9162
            8   C1y C     4.4076  -12.1395
            9   C1y C     3.0630  -12.7887
            10  C2y C     1.7277  -12.2178
            11  O1a O     2.1178  -12.8451
            12  C2x C     1.4038  -11.4613
            13  O7a O     1.9541  -10.0933
            14  C1y C     3.8940  -12.7879
            15  O7a O     5.2277  -12.5085
            16  O7x O     2.8073  -13.5772
            17  C1a C     1.3067  -12.9264
            18  C7a C     1.1292  -10.0775
            19  C2y C     4.1515  -13.5809
            20  C7x C     3.4777  -14.0678
            21  C1a C     0.7359   -9.3556
            22  O7a O     0.7022  -10.7825
            23  C2a C     4.9371  -13.8348
            24  O7x O     3.4791  -14.8910
            25  C7a C     5.9394  -12.0959
            26  C2c C     6.6539  -12.5084
            27  O7a O     5.9394  -11.2709
            28  C1a C     7.3684  -12.0959
            29  C2b C     6.6539  -13.3334
            30  C1a C     5.9395  -13.7459
BOND        33
            1     6  11 1 #Down
            2     7  12 1
            3     7  13 1 #Up
            4     8  14 1
            5     8  15 1 #Up
            6     9  16 1
            7    10  17 1
            8    13  18 1
            9    14  19 1
            10   16  20 1
            11   18  21 1
            12   18  22 2
            13   19  23 2
            14   20  24 2
            15    4   5 1
            16    9  14 1
            17   10  12 2
            18   19  20 1
            19   15  25 1
            20    1   2 1
            21   25  26 1
            22    1   3 1
            23    1   4 1 #Up
            24   25  27 2
            25    1   5 1 #Down
            26    2   6 1
            27    2   7 1
            28    3   8 1
            29   26  28 1
            30    6   9 1
            31   26  29 2
            32    6  10 1
            33   29  30 1


entry: C09436
name: --- - Eupaserrin
formula: C22H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        29
            1   C7a C     4.8978  -11.7125
            2   C2c C     5.6028  -12.1411
            3   O7a O     4.9150  -10.8885
            4   O7a O     4.1875  -12.1666
            5   C1y C     2.9506  -12.4165
            6   C1y C     3.4663  -11.7657
            7   C1y C     2.1198  -12.4145
            8   C2y C     3.2056  -13.2103
            9   C1x C     3.2866  -10.9654
            10  O7x O     1.8614  -13.2022
            11  C2x C     1.6112  -11.7609
            12  C7x C     2.5302  -13.6950
            13  C2a C     3.9903  -13.4669
            14  C2y C     2.5428  -10.6087
            15  C2y C     0.7892  -11.8412
            16  O7x O     2.5270  -14.5211
            17  C2x C     1.7993  -10.9669
            18  C1a C     2.5460   -9.7825
            19  C1x C     0.3924  -11.1144
            20  C1a C     0.3659  -12.5483
            21  C1y C     1.0910  -10.5388
            22  O1a O     1.0302   -9.7180
            23  C1b C     6.3265  -11.7450
            24  C2b C     5.5840  -12.9659
            25  C1a C     4.8604  -13.3621
            26  O7a O     7.0314  -12.1736
            27  C7a C     7.7550  -11.7775
            28  C1a C     8.4599  -12.2061
            29  O7a O     7.7738  -10.9527
BOND        30
            1     6   9 1
            2     7  10 1
            3     7  11 1
            4     8  12 1
            5     8  13 2
            6     9  14 1
            7    11  15 2
            8    12  16 2
            9    14  17 2
            10   14  18 1
            11   15  19 1
            12   15  20 1
            13   17  21 1
            14   21  22 1 #Down
            15   10  12 1
            16   19  21 1
            17    6   4 1 #Up
            18    2  23 1
            19    4   1 1
            20    2  24 2
            21    1   2 1
            22   24  25 1
            23    1   3 2
            24   23  26 1
            25    5   6 1
            26   26  27 1
            27    5   7 1
            28   27  28 1
            29    5   8 1
            30   27  29 2


entry: C09437
name: --- - Eupatocunin
formula: C22H28O7
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        29
            1   C1y C    12.4333   -5.6596
            2   C2x C    11.6325   -5.4561
            3   C1y C    13.2375   -5.4424
            4   O7x O    12.3919   -6.4990
            5   C2y C    11.0457   -4.8665
            6   C1y C    13.8382   -4.8596
            7   C2y C    13.6961   -6.1397
            8   C7x C    13.1720   -6.7921
            9   C1y C    11.0491   -4.0348
            10  C1y C    13.8416   -4.0279
            11  O7a O    14.6353   -5.1484
            12  C2a C    14.5278   -6.1845
            13  O7x O    13.3892   -7.5962
            14  C1x C    11.7739   -3.6203
            15  C2y C    13.1653   -3.6099
            16  C7a C    15.3568   -4.7346
            17  C2x C    12.4505   -4.0238
            18  C2c C    16.0782   -5.1484
            19  O7a O    15.3568   -3.9029
            20  C1a C    16.7961   -4.7346
            21  C1a C    10.2777   -5.1784
            22  O7a O    10.3325   -3.6145
            23  C7a C     9.6118   -4.0275
            24  C1a C     8.8994   -3.6072
            25  O7a O     9.6076   -4.8567
            26  C2b C    16.0790   -5.9776
            27  C1a C    13.1617   -2.7820
            28  C1a C    15.3649   -6.3908
            29  O1a O    14.5630   -3.6276
BOND        30
            1     6  10 1
            2     6  11 1 #Up
            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   22  23 1
            19    1   4 1
            20   23  24 1
            21    2   5 2
            22   23  25 2
            23    3   6 1
            24   18  26 2
            25    3   7 1
            26    4   8 1
            27   15  27 1
            28   26  28 1
            29    5   9 1
            30   10  29 1 #Either


entry: C09438
name: --- - Fagaronine
formula: C21H20NO4
comment: Isoquinoline Alkaloids: Benzophenanthridine
kcf:
ATOM        26
            1   C8y C    -0.2414    0.3103
            2   C8y C     0.4724   -0.1138
            3   C8y C    -0.9655   -0.0966
            4   C8x C    -0.2310    1.1379
            5   C8y C     1.1966    0.2931
            6   N5y N     0.4690   -0.9483 #+
            7   C8y C    -0.9793   -0.9310
            8   C8x C    -1.6828    0.3207
            9   C8x C     0.4897    1.5414
            10  C8y C     1.2034    1.1172
            11  C8x C     1.9000   -0.1276
            12  C8x C    -0.2552   -1.3552
            13  C1a C     1.1862   -1.3621
            14  C8x C    -1.6931   -1.3517
            15  C8y C    -2.4069   -0.0931
            16  C8x C     1.9207    1.5241
            17  C8y C     2.6207    0.2793
            18  C8y C    -2.4138   -0.9276
            19  O2a O    -3.1207    0.3241
            20  C8y C     2.6310    1.1035
            21  O2a O     3.3379   -0.1310
            22  O2a O    -3.1379   -1.3310
            23  C1a C    -3.8414   -0.0793
            24  O1a O     3.3448    1.5241
            25  C1a C     4.0552    0.2828
            26  C1a C    -3.8517   -0.9034
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     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


entry: C09439
name: --- - Eupatocunoxin
formula: C22H28O8
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        30
            1   C1z C     6.9962   -7.9767
            2   C1y C     7.8128   -7.9767
            3   O2x O     7.4003   -7.2684
            4   C1a C     6.2870   -8.3871
            5   C1a C     8.3977   -8.4319
            6   C7a C     6.2103   -7.4458
            7   O7a O     5.4500   -7.9750
            8   O7a O     6.2103   -6.6292
            9   C1y C     4.3190   -9.8941
            10  C1y C     3.5376  -10.1003
            11  C1y C     4.7424   -9.1948
            12  C2y C     4.7630  -10.5720
            13  C2x C     2.5053   -9.7630
            14  O7x O     3.4962  -10.9092
            15  C1y C     4.7458   -8.3824
            16  C7x C     4.2534  -11.1982
            17  C2a C     5.5754  -10.6134
            18  C2y C     1.9302   -9.1879
            19  C2y C     4.0404   -7.9694
            20  O7x O     4.4672  -11.9871
            21  C1y C     1.9302   -8.3755
            22  C1a C     1.1798   -9.4983
            23  C2x C     3.3384   -8.3755
            24  C1a C     4.0439   -7.1570
            25  C1x C     2.6357   -7.9659
            26  O7a O     1.2281   -7.9659
            27  C7a C     0.5220   -8.3652
            28  C1a C    -0.1732   -7.9590
            29  O7a O     0.5185   -9.1776
            30  O1a O     5.5281   -9.4189
BOND        32
            1     7   6 1
            2     6   8 2
            3     1   4 1 #Up
            4     1   2 1
            5     2   5 1 #Down
            6     1   3 1
            7     1   6 1 #Down
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11   10  13 1
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 2
            16   13  18 2
            17   15  19 1
            18   16  20 2
            19   18  21 1
            20   18  22 1
            21   19  23 2
            22   19  24 1
            23   21  25 1
            24   21  26 1 #Up
            25   26  27 1
            26   27  28 1
            27   27  29 2
            28   14  16 1
            29   23  25 1
            30   15   7 1 #Either
            31    3   2 1
            32   11  30 1 #Either


entry: C09440
name: --- - Eupatolide
formula: C15H20O3
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        18
            1   C1y C     4.6207  -12.4942
            2   C1y C     5.4524  -12.4661
            3   O7x O     4.3880  -13.2948
            4   C2x C     4.0822  -11.8554
            5   C2y C     5.7351  -13.2497
            6   C1y C     5.9530  -11.8017
            7   C7x C     5.0769  -13.7595
            8   C2y C     3.2626  -11.9453
            9   C2a C     6.5278  -13.4826
            10  C1x C     5.7468  -10.9970
            11  O1a O     6.7753  -11.7970
            12  O7x O     5.1016  -14.5901
            13  C1x C     2.9213  -11.1956
            14  C1a C     2.8587  -12.6590
            15  C2y C     4.9894  -10.6619
            16  C1x C     3.5331  -10.6352
            17  C2x C     4.2497  -11.0450
            18  C1a C     4.9662   -9.8369
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    6  11 1 #Up
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18    5   7 1
            19   16  17 1


entry: C09441
name: --- - Fetidine
formula: C40H46N2O8
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
kcf:
ATOM        50
            1   C8y C    15.2432  -12.3553
            2   C8y C    14.5260  -12.7656
            3   C1y C    15.9536  -12.7656
            4   C8y C    15.2467  -11.5277
            5   C8y C    14.5294  -13.5898
            6   C8y C    13.8087  -12.3553
            7   C1x C    15.9536  -13.5898
            8   N1y N    16.6742  -12.3622
            9   C8x C    14.5294  -11.1105
            10  C1x C    15.9639  -11.1139
            11  C8y C    15.2398  -14.0036
            12  C8x C    13.8191  -14.0001
            13  C8y C    13.8122  -11.5311
            14  O1a O    13.0880  -12.7656
            15  C1x C    16.6777  -11.5346
            16  C1a C    17.3880  -12.7725
            17  C8x C    15.2363  -14.8242
            18  C8y C    13.8156  -14.8208
            19  O2a O    13.0915  -11.1105
            20  C8y C    14.5260  -15.2311
            21  O2a O    13.0915  -15.2242
            22  C1a C    12.3742  -11.5242
            23  O2a O    14.5260  -16.0518
            24  C8y C    15.2432  -16.4656
            25  C8y C    15.9639  -16.0518
            26  C8y C    15.2363  -17.2932
            27  C1b C    15.9570  -15.2242
            28  C8x C    16.6742  -16.4725
            29  C8y C    15.9536  -17.7105
            30  O2a O    14.5225  -17.7070
            31  C1y C    16.6708  -14.8105
            32  C8x C    16.6708  -17.3001
            33  O2a O    15.9501  -18.5311
            34  C1a C    13.8053  -17.2932
            35  C8y C    17.3880  -15.2242
            36  N1y N    16.6708  -13.9829
            37  C1a C    15.2329  -18.9449
            38  C8y C    18.1053  -14.8105
            39  C8x C    17.3880  -16.0518
            40  C1x C    17.3880  -13.5691
            41  C1a C    15.9536  -14.3898
            42  C8x C    18.8225  -15.2242
            43  C1x C    18.1053  -13.9863
            44  C8y C    18.1018  -16.4656
            45  C8y C    18.8225  -16.0518
            46  O2a O    18.1018  -17.2898
            47  O2a O    19.5329  -16.4656
            48  C1a C    18.8156  -17.7036
            49  C1a C    20.2501  -16.0484
            50  C1a C    12.3835  -14.8008
BOND        56
            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   23  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 1
            36   33  37 1
            37   35  38 2
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   38  42 1
            42   38  43 1
            43   39  44 2
            44   42  45 2
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49    7  11 1
            50    9  13 1
            51   10  15 1
            52   18  20 1
            53   29  32 2
            54   40  43 1
            55   44  45 1
            56   21  50 1


entry: C09442
name: --- - Eupatoriopicrin
formula: C20H26O6
comment: Sesquiterpene lactones: Germacranolide
kcf:
ATOM        26
            1   O7a O     4.6013  -12.1438
            2   C7a C     5.3782  -11.6925
            3   C2c C     6.0837  -12.1022
            4   O7a O     5.3782  -10.8767
            5   C1y C     3.3607  -12.3705
            6   C1y C     2.5356  -12.3952
            7   C1y C     3.8451  -11.7120
            8   C2y C     3.6355  -13.1450
            9   O7x O     2.3027  -13.1859
            10  C2x C     2.0076  -11.7707
            11  C1x C     3.6426  -10.9212
            12  C7x C     2.9854  -13.6483
            13  C2a C     4.4184  -13.3734
            14  C2y C     1.1970  -11.8749
            15  C2y C     2.8925  -10.5926
            16  O7x O     3.0106  -14.4658
            17  C1x C     0.7798  -11.1704
            18  C1a C     0.8022  -12.5878
            19  C2x C     2.1682  -10.9748
            20  C1a C     2.8656   -9.7781
            21  C1x C     1.4498  -10.5755
            22  C1b C     6.7992  -11.6915
            23  C2b C     6.0816  -12.9272
            24  C1b C     6.7951  -13.3415
            25  O1a O     7.5106  -12.9308
            26  O1a O     7.5127  -12.1058
BOND        27
            1     5   7 1
            2     5   8 1
            3     6   9 1
            4     6  10 1
            5     7  11 1
            6     8  12 1
            7     8  13 2
            8    10  14 2
            9    11  15 1
            10   12  16 2
            11   14  17 1
            12   14  18 1
            13   15  19 2
            14   15  20 1
            15   17  21 1
            16    9  12 1
            17   19  21 1
            18    7   1 1 #Up
            19    3  22 1
            20    1   2 1
            21    3  23 2
            22    2   3 1
            23   23  24 1
            24    2   4 2
            25   24  25 1
            26    5   6 1
            27   22  26 1


entry: C09443
name: --- - Eupatoroxin
formula: C20H24O8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        28
            1   O7a O    16.7125  -15.0417
            2   C7a C    17.4604  -14.5875
            3   C2c C    18.1707  -15.0042
            4   O7a O    17.4604  -13.7625
            5   C1z C    14.0764  -14.6050
            6   C1z C    13.2651  -14.6971
            7   C1y C    14.2549  -13.7999
            8   C1y C    14.6069  -15.2533
            9   O1a O    13.6691  -15.3193
            10  C1y C    12.9251  -13.9485
            11  O2x O    12.4477  -14.6212
            12  C1a C    12.8521  -15.4061
            13  C1z C    14.9991  -13.4256
            14  C1y C    13.5370  -13.3880
            15  C1y C    15.4402  -15.2389
            16  O7x O    14.3638  -16.0511
            17  C1x C    15.7526  -13.7703
            18  C1x C    14.9873  -12.6019
            19  O2x O    15.7060  -13.0047
            20  O1a O    13.4478  -12.5679
            21  C1y C    15.9462  -14.5744
            22  C2y C    15.7060  -16.0269
            23  C7x C    15.0442  -16.5290
            24  C2a C    16.4961  -16.2697
            25  O7x O    15.0590  -17.3544
            26  C1a C    18.8903  -14.5893
            27  C2b C    18.1686  -15.8333
            28  C1a C    17.4531  -16.2440
BOND        32
            1     5   6 1
            2     5   7 1
            3     5   8 1
            4     5   9 1 #Down
            5     6  10 1
            6     6  11 1
            7     6  12 1 #Up
            8     7  13 1
            9     7  14 1
            10    8  15 1
            11    8  16 1
            12   13  17 1
            13   13  18 1 #Up
            14   13  19 1 #Down
            15   14  20 1 #Up
            16   15  21 1
            17   15  22 1
            18   16  23 1
            19   21   1 1 #Up
            20   22  24 2
            21   23  25 2
            22   10  11 1
            23   10  14 1
            24   17  21 1
            25   18  19 1
            26   22  23 1
            27    3  26 1
            28    2   3 1
            29    3  27 2
            30    1   2 1
            31   27  28 1
            32    2   4 2


entry: C09444
name: --- - Fumaricine
formula: C21H23NO5
comment: Isoquinoline Alkaloids: Benzylisoquinoline
kcf:
ATOM        27
            1   C1z C     8.4549  -12.6451
            2   C8y C     7.7411  -12.2279
            3   C1y C     7.7824  -13.1348
            4   C1x C     9.1307  -13.1348
            5   N1y N     9.1790  -12.2348
            6   C8y C     7.7445  -11.3969
            7   C8x C     7.0342  -12.6451
            8   C8y C     8.0445  -13.9210
            9   O1a O     7.0652  -13.1701
            10  C8y C     8.8721  -13.9176
            11  C1x C     9.1824  -11.4038
            12  C1a C     9.8928  -12.6486
            13  C8x C     7.0342  -10.9865
            14  C1x C     8.4652  -10.9900
            15  C8y C     6.3135  -12.2279
            16  C8y C     7.6273  -14.6383
            17  C8x C     9.2859  -14.6348
            18  C8y C     6.3135  -11.3969
            19  O2a O     5.5928  -12.6383
            20  C8y C     8.0514  -15.3589
            21  O2x O     6.8135  -14.8176
            22  C8x C     8.8721  -15.3555
            23  O2a O     5.5962  -10.9865
            24  C1a C     4.8721  -12.2245
            25  O2x O     7.4928  -15.9796
            26  C1x C     6.7307  -15.6451
            27  C1a C     4.8790  -11.3934
BOND        31
            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     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   10  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27    8  10 2
            28   11  14 1
            29   15  18 1
            30   20  22 1
            31   25  26 1


entry: C09445
name: --- - Gigantine
formula: C13H19NO3
comment: Isoquinoline Alkaloids: Simple isoquinoline
kcf:
ATOM        17
            1   C8y C     6.5711   -5.6829
            2   C8y C     6.5780   -4.8553
            3   C8x C     5.8642   -6.1001
            4   C1y C     7.2884   -6.1036
            5   C8y C     5.8642   -4.4415
            6   C1x C     7.2953   -4.4449
            7   C8y C     5.1435   -5.6829
            8   N1y N     8.0091   -5.6898
            9   C1a C     7.2815   -6.9311
            10  C8y C     5.1435   -4.8553
            11  O1a O     5.8573   -3.6139
            12  C1x C     8.0125   -4.8622
            13  O2a O     4.4263   -6.1001
            14  C1a C     8.7228   -6.1036
            15  O2a O     4.4263   -4.4415
            16  C1a C     3.7090   -5.6829
            17  C1a C     3.7090   -4.8518
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   13  16 1
            16   15  17 1
            17    7  10 1
            18    8  12 1


entry: C09446
name: --- - Glaucine
formula: C21H25NO4
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        26
            1   C8y C     8.1233  -11.2764
            2   C8y C     8.8336  -10.8626
            3   C8y C     8.1267  -12.1005
            4   C8y C     7.4026  -10.8626
            5   C1y C     9.5474  -11.2764
            6   C8y C     8.8371  -10.0316
            7   C8y C     8.8302  -12.5109
            8   C8x C     7.4129  -12.5074
            9   C8y C     7.4026  -10.0316
            10  O2a O     6.6888  -11.2799
            11  C1x C     9.5440  -12.1005
            12  N1y N    10.2716  -10.8695
            13  C8x C     8.1233   -9.6212
            14  C1x C     9.5578   -9.6247
            15  C8x C     8.8302  -13.3281
            16  C8y C     7.4129  -13.3281
            17  O2a O     6.6819   -9.6212
            18  C1a C     5.9716  -10.8626
            19  C1x C    10.2750  -10.0385
            20  C1a C    10.9819  -11.2833
            21  C8y C     8.1233  -13.7385
            22  O2a O     6.6888  -13.7316
            23  C1a C     5.9612  -10.0281
            24  O2a O     8.1164  -14.5661
            25  C1a C     5.9750  -13.3109
            26  C1a C     7.3985  -14.9727
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     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    7  11 1
            26    9  13 1
            27   14  19 1
            28   16  21 1
            29   24  26 1


entry: C09447
name: --- - 10-epi-Eupatoroxin
formula: C20H24O8
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        28
            1   O7a O     4.9958  -12.1334
            2   C7a C     5.7478  -11.6834
            3   C2c C     6.4581  -12.0917
            4   O7a O     5.7478  -10.8625
            5   C1z C     2.3824  -11.7717
            6   C1z C     1.5651  -11.8532
            7   C1y C     2.5582  -10.9682
            8   C1y C     2.9023  -12.4127
            9   O1a O     1.9578  -12.4716
            10  C1y C     1.2311  -11.1013
            11  O2x O     0.7485  -11.7620
            12  C1a C     0.9726  -12.4240
            13  C1z C     3.2960  -10.6017
            14  C1y C     1.8477  -10.5549
            15  C1y C     3.7278  -12.4046
            16  O7x O     2.6562  -13.1996
            17  C1x C     4.0443  -10.9412
            18  C1x C     3.3026   -9.7850
            19  O2x O     4.0130  -10.1984
            20  O1a O     1.7645   -9.7405
            21  C1y C     4.2352  -11.7480
            22  C2y C     3.9943  -13.1884
            23  C7x C     3.3304  -13.6797
            24  C2a C     4.7753  -13.4309
            25  O7x O     3.3391  -14.4976
            26  C1a C     7.1684  -11.6833
            27  C2b C     6.4581  -12.9125
            28  C1a C     5.7478  -13.3250
BOND        32
            1     2   3 1
            2     5   6 1
            3     5   7 1
            4     5   8 1
            5     5   9 1 #Down
            6     6  10 1
            7     6  11 1
            8     6  12 1 #Up
            9     7  13 1
            10    7  14 1
            11    8  15 1
            12    8  16 1
            13   13  17 1
            14   13  18 1 #Down
            15   13  19 1 #Up
            16   14  20 1 #Up
            17   15  21 1
            18   15  22 1
            19   16  23 1
            20   21   1 1 #Up
            21   22  24 2
            22   23  25 2
            23   10  11 1
            24   10  14 1
            25   17  21 1
            26   18  19 1
            27   22  23 1
            28    3  26 1
            29    1   2 1
            30    3  27 2
            31    2   4 2
            32   27  28 1


entry: C09448
name: --- - Eupatundin
formula: C20H24O7
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        27
            1   O7a O     4.9342  -12.2472
            2   C7a C     5.7278  -11.7931
            3   C2c C     6.4381  -12.2056
            4   O7a O     5.7278  -10.9722
            5   C1z C     2.3827  -11.7641
            6   C1z C     1.5662  -11.8323
            7   C1y C     2.8841  -12.4215
            8   C1y C     2.5775  -10.9684
            9   O1a O     1.9444  -12.4596
            10  C1y C     1.2465  -11.0751
            11  O2x O     0.7507  -11.7348
            12  C1a C     0.9666  -12.3954
            13  C1y C     3.7137  -12.4305
            14  O7x O     2.6233  -13.2064
            15  C1y C     1.8742  -10.5430
            16  C2y C     3.3269  -10.6196
            17  C1y C     4.2335  -11.7870
            18  C2y C     3.9608  -13.2198
            19  C7x C     3.2866  -13.6963
            20  O1a O     1.8079   -9.7236
            21  C1x C     4.0624  -10.9798
            22  C2a C     3.3333   -9.8007
            23  C2a C     4.7397  -13.4771
            24  O7x O     3.2783  -14.5182
            25  C1a C     7.1536  -11.7949
            26  C2b C     6.4360  -13.0306
            27  C1a C     5.7205  -13.4412
BOND        30
            1     2   4 2
            2     5   6 1
            3     5   7 1
            4     5   8 1
            5     5   9 1 #Down
            6     6  10 1
            7     6  11 1
            8     6  12 1 #Up
            9     7  13 1
            10    7  14 1
            11    8  15 1
            12    8  16 1
            13   13  17 1
            14   13  18 1
            15   14  19 1
            16   15  20 1 #Up
            17   16  21 1
            18   16  22 2
            19   17   1 1 #Up
            20   18  23 2
            21   19  24 2
            22   10  11 1
            23   10  15 1
            24   17  21 1
            25   18  19 1
            26    3  25 1
            27    2   3 1
            28    3  26 2
            29    1   2 1
            30   26  27 1


entry: C09449
name: --- - Euponin
formula: C20H24O6
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        26
            1   O7a O     4.8958  -12.3917
            2   C7a C     5.7311  -11.9375
            3   C2c C     6.4414  -12.3500
            4   O7a O     5.7311  -11.1167
            5   C1y C     2.3879  -11.9415
            6   C1z C     1.5753  -12.0209
            7   C1y C     2.8999  -12.5906
            8   C2y C     2.5764  -11.1453
            9   C1y C     1.2438  -11.2657
            10  O2x O     0.7587  -11.9330
            11  C1a C     0.9822  -12.5869
            12  C1y C     3.7267  -12.5881
            13  O7x O     2.6483  -13.3825
            14  C1x C     1.8681  -10.7282
            15  C2y C     3.3186  -10.7860
            16  C1y C     4.2436  -11.9415
            17  C2y C     3.9859  -13.3804
            18  C7x C     3.3174  -13.8646
            19  C1x C     4.0613  -11.1394
            20  C1b C     3.3184   -9.9688
            21  C2a C     4.7679  -13.6285
            22  O7x O     3.3188  -14.6866
            23  O1a O     4.0318   -9.5597
            24  C1a C     7.1569  -11.9393
            25  C2b C     6.4393  -13.1750
            26  C1a C     5.7238  -13.5857
BOND        29
            1     2   4 2
            2     5   6 1
            3     5   7 1
            4     5   8 1
            5     6   9 1
            6     6  10 1
            7     6  11 1 #Up
            8     7  12 1
            9     7  13 1
            10    8  14 1
            11    8  15 2
            12   12  16 1
            13   12  17 1
            14   13  18 1
            15   15  19 1
            16   15  20 1
            17   16   1 1 #Up
            18   17  21 2
            19   18  22 2
            20   20  23 1
            21    9  10 1
            22    9  14 1
            23   16  19 1
            24   17  18 1
            25    3  24 1
            26    2   3 1
            27    3  25 2
            28    1   2 1
            29   25  26 1


entry: C09450
name: --- - Farinosin
formula: C15H18O4
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        19
            1   C1x C     4.8165  -12.6624
            2   C1x C     4.8234  -11.0172
            3   C1y C     4.1026  -12.2430
            4   C1z C     4.1060  -11.4221
            5   C2y C     3.3997  -12.6589
            6   C2x C     3.3997  -11.0138
            7   C1a C     4.0991  -10.6013
            8   C5x C     2.6865  -12.2430
            9   C2a C     3.4031  -13.4797
            10  C2x C     2.6865  -11.4221
            11  O5x O     1.9767  -12.6589
            12  C1y C     5.5297  -11.4255
            13  C1y C     5.5320  -12.2498
            14  C1z C     6.3178  -12.5042
            15  C7x C     6.8005  -11.8361
            16  O7x O     6.3139  -11.1708
            17  O7x O     7.6463  -11.8336
            18  C1a C     6.9917  -12.9589
            19  O1a O     6.3080  -13.4287
BOND        21
            1     5   8 1
            2     5   9 2
            3     6  10 2
            4     8  11 2
            5     3   4 1
            6     8  10 1
            7    13   1 1
            8    12   2 1
            9     1   3 1
            10    2   4 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  12 1
            16    3   5 1
            17   15  17 2
            18    4   6 1
            19   14  18 1 #Up
            20    4   7 1 #Up
            21   14  19 1 #Down


entry: C09451
name: --- - Fastigilin B
formula: C20H26O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        26
            1   C1y C    -0.1655    0.0897
            2   C1y C     0.5517    0.5103
            3   C1z C    -0.9414    0.3862
            4   O7a O    -0.1724   -0.7310
            5   C1y C     0.6655    1.3379
            6   C1y C     1.3069    0.1483
            7   C1y C    -1.1931    1.1759
            8   C5x C    -1.6103   -0.0966
            9   C1a C    -0.9517   -0.4345
            10  C7a C     0.2414   -1.4448
            11  C1y C     0.0931    1.9448
            12  O7x O     1.4862    1.4897
            13  C7x C     1.8828    0.7552
            14  C1a C     1.4552   -0.6621
            15  C1y C    -0.7310    1.8690
            16  C2x C    -2.0207    1.1759
            17  C2x C    -2.2759    0.3897
            18  O5x O    -1.6103   -0.9207
            19  C2b C    -0.1690   -2.1552
            20  O7a O     1.0655   -1.4414
            21  O1a O     0.3862    2.7138
            22  O7x O     2.7034    0.6448
            23  C1a C    -1.1552    2.5759
            24  C2c C     0.2448   -2.8690
            25  C1a C    -0.1621   -3.5828
            26  C1a C     1.0690   -2.8690
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 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 2
            24   24  25 1
            25   24  26 1
            26   11  15 1
            27   12  13 1
            28   16  17 2


entry: C09452
name: --- - Fastigilin C
formula: C20H24O6
comment: Sesquiterpene lactones: Pseudoguaianolide
kcf:
ATOM        26
            1   C1y C    -0.1483    0.0897
            2   C1y C     0.5552    0.5345
            3   C1z C    -0.9345    0.3655
            4   O7a O    -0.1552   -0.7345
            5   C1y C     0.6483    1.3586
            6   C2y C     1.3138    0.1931
            7   C1y C    -1.2034    1.1448
            8   C5x C    -1.5931   -0.1310
            9   C1a C    -0.9414   -0.4586
            10  C7a C     0.2586   -1.4483
            11  C1y C     0.0621    1.9483
            12  O7x O     1.4621    1.5310
            13  C7x C     1.8724    0.8069
            14  C2a C     1.4828   -0.6172
            15  C1y C    -0.7621    1.8517
            16  C2x C    -2.0310    1.1310
            17  C2x C    -2.2724    0.3414
            18  O5x O    -1.5793   -0.9586
            19  C2b C    -0.1483   -2.1586
            20  O7a O     1.0828   -1.4448
            21  O1a O     0.3345    2.7276
            22  O7x O     2.6931    0.7172
            23  C1a C    -1.2034    2.5483
            24  C2c C     0.2621   -2.8724
            25  C1a C    -0.1448   -3.5862
            26  C1a C     1.0897   -2.8724
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   24  25 1
            25   24  26 1
            26   11  15 1
            27   12  13 1
            28   16  17 2


entry: C09453
name: --- - Florilenalin
formula: C15H20O4
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        19
            1   C1y C    15.4341  -15.3411
            2   C1y C    15.5940  -14.5238
            3   C1x C    15.9780  -15.9803
            4   C1z C    14.6065  -15.4370
            5   C2y C    16.3377  -14.1423
            6   C1y C    14.8665  -14.1215
            7   C1y C    16.8144  -15.9528
            8   C1x C    14.2627  -14.6829
            9   C1a C    14.2732  -16.1514
            10  O1a O    13.8890  -15.5158
            11  C1x C    17.1013  -14.4739
            12  C2a C    16.3097  -13.3137
            13  O1a O    14.8523  -13.2968
            14  C1y C    17.3079  -15.2811
            15  C2y C    17.2965  -16.6307
            16  O7x O    18.0983  -15.5445
            17  C7x C    18.0919  -16.3776
            18  C2a C    17.0347  -17.4180
            19  O7x O    18.7577  -16.8719
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 1
            11    5  12 2
            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: C09454
name: --- - Frullanolide
formula: C15H20O2
comment: Sesquiterpene lactones: Eudesmanolide
kcf:
ATOM        17
            1   C1y C     0.1276   -0.3931
            2   C2y C    -0.5655    0.0103
            3   C1y C     0.8241    0.0069
            4   O7x O     0.1276   -1.1931
            5   C1z C    -0.5621    0.8103
            6   C2y C    -1.2517   -0.3897
            7   C1x C     0.8241    0.8069
            8   C2y C     1.5138   -0.3931
            9   C7x C     1.5138   -1.1931
            10  C1x C     0.1345    1.2103
            11  C1x C    -1.2517    1.2103
            12  C1a C    -0.5690    1.6103
            13  C1x C    -1.9483    0.0103
            14  C1a C    -1.2517   -1.1897
            15  C2a C     2.2069    0.0069
            16  O7x O     2.0793   -1.7586
            17  C1x C    -1.9483    0.8103
BOND        19
            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 2
            15    9  16 2
            16   11  17 1
            17    7  10 1
            18    8   9 1
            19   13  17 1


entry: C09455
name: --- - Gaillardin
formula: C17H22O5
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        22
            1   C1y C     4.7592  -11.5451
            2   C1y C     4.5956  -12.3531
            3   C1y C     4.0374  -11.1400
            4   C2y C     5.4918  -11.1642
            5   C1x C     5.1319  -12.9851
            6   C1z C     3.7744  -12.4498
            7   C1x C     3.4299  -11.7027
            8   O7a O     3.9437  -10.3205
            9   C2x C     6.2481  -11.4973
            10  C1a C     5.4649  -10.3399
            11  C1y C     5.9591  -12.9599
            12  C1a C     3.4313  -13.2225
            13  O1a O     2.8890  -12.6401
            14  C7a C     3.1186  -10.3149
            15  C1y C     6.4545  -12.2952
            16  C2y C     6.4383  -13.6342
            17  C1a C     2.7135   -9.5962
            18  O7a O     2.7005  -11.0251
            19  O7x O     7.2385  -12.5608
            20  C7x C     7.2281  -13.3871
            21  C2a C     6.1727  -14.4183
            22  O7x O     7.8899  -13.8807
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Up
            12    6  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   20  22 2
            22    6   7 1
            23   11  15 1
            24   19  20 1


entry: C09456
name: --- - Geigerin
formula: C15H20O4
comment: Sesquiterpene lactones: Guaianolide
kcf:
ATOM        19
            1   C2y C     4.1819  -12.0052
            2   C1y C     4.3842  -11.2026
            3   C1y C     4.6870  -12.6640
            4   C2y C     3.3651  -12.0509
            5   C1y C     5.1433  -10.8549
            6   C1x C     3.6862  -10.7644
            7   C1y C     5.5217  -12.6866
            8   O1a O     4.2449  -13.3555
            9   C5x C     3.0594  -11.2899
            10  C1a C     2.9210  -12.7453
            11  C1x C     5.8849  -11.2308
            12  C1a C     5.1568  -10.0348
            13  C1y C     6.0491  -12.0411
            14  C1y C     5.9732  -13.3850
            15  O5x O     2.2616  -11.0865
            16  O7x O     6.8244  -12.3445
            17  C7x C     6.7787  -13.1769
            18  C1a C     5.6724  -14.1497
            19  O7x O     7.4126  -13.6969
BOND        21
            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    5  12 1 #Up
            12    7  13 1
            13    7  14 1
            14    9  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 2
            19    6   9 1
            20   11  13 1
            21   16  17 1


entry: C09457
name: --- - Glaziovine
formula: C18H19NO3
comment: Isoquinoline Alkaloids: Aporphine
kcf:
ATOM        22
            1   C1z C    17.6540  -14.6999
            2   C8y C    17.3954  -13.9102
            3   C1x C    18.4816  -14.6999
            4   C2x C    16.8230  -14.6930
            5   C2x C    18.0609  -15.4206
            6   C8y C    18.0643  -13.4240
            7   C8y C    16.5919  -13.4964
            8   C1y C    18.7402  -13.9102
            9   C2x C    16.4057  -15.4102
            10  C2x C    17.6471  -16.1378
            11  C8y C    18.0230  -12.6689
            12  C8y C    16.5919  -12.6689
            13  O1a O    15.8712  -13.9068
            14  N1y N    19.4574  -13.5033
            15  C5x C    16.8161  -16.1309
            16  C8x C    17.3092  -12.2516
            17  C1x C    18.7436  -12.2551
            18  O2a O    15.8747  -12.2516
            19  C1x C    19.4609  -12.6757
            20  C1a C    20.1712  -13.9137
            21  O5x O    16.3954  -16.8447
            22  C1a C    15.1574  -12.6654
BOND        25
            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   14  19 1
            19   14  20 1
            20   15  21 2
            21   18  22 1
            22    6   8 1
            23   10  15 1
            24   12  16 2
            25   17  19 1


